Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email.
|
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=44327
bylaska@archive.emsl.pnl.gov:chemdb2/4/84/nwchemarrows.out-4181-2017-10-1-10:37:49
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 77588 ########################
#
# NWChemJobId: 59d0fc9449db98ee3cc4ac0c
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Oct 1 07:32:33 2017
# - adding tag osmiles:OCC(O)CCl:osmiles to input deck.
# Generating xyz data from appendfile.
#
# - pubchem_synonyms = ['3-Chloro-1,2-propanediol', '3-Chloropropane-1,2-diol', '96-24-2', 'alpha-Chlorohydrin', 'Chlorodeoxyglycerol', '1,2-Propanediol, 3-chloro-', 'Glycerol alpha-monochlorohydrin', 'Epibloc', '3-Chloropropanediol', '3-Chloropropylene
#
# - queue_number = 77588
# - mformula = C3Cl1H7O2
# - name = OCC(O)CCl
# - smiles = C(C(CCl)O)O
# - csmiles = OCC(CCl)O
# - InChI = InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
# - InChIKey = SSZWWUDQMAHNAQ-UHFFFAOYSA-N
# - pubchem_cid = 7290
# - pubchem_smiles = C(C(CCl)O)O
# - pubchem_iupac = 3-chloropropane-1,2-diol
# - pubchem_synonym0 = 3-Chloro-1,2-propanediol
# - theory = ccsd(t)
# - pspw4 = False
# - paw = False
# - basis = default
# - basisHZ = default
# - theory_property = ccsd(t)
# - property_pspw4 = False
# - property_paw = False
# - basis_property = default
# - basisHZ_property = default
# - type = e
# - solvation_type =
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# H
# H ________ O
#
#
#
# \ |
# \ |
# \ |
# \ |
# | |
# \ |
# \ |
# ___________________|____________ O
# __/| |
# _/ | |
# __/ | |
# __/ | | \
# | | \
# H | | \
# | | \
# | | \
# |
# |
# | H
# H _____________ H
# _/ \
# _/ |
# _/ \
# _/ \
# __/ \
# |
# H \
# \
#
#
# Cl
#
#
#
#
#
# argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
#
#
#
#============================== echo of input deck ==============================
#permanent_dir /home/bylaska/Projects/Work/RUNARROWS
#scratch_dir /home/bylaska/Projects/Work/RUNARROWS
#
########################## START NWCHEM INPUT DECK - NWJOB 74691 ########################
##
## NWChemJobId: 5958920749db9890ce104b1a
##
## NWChem Input Generation (tnt_submit5) - The current time is Sat Jul 1 23:25:54 2017
## - adding tag osmiles:OCC(O)CCl:osmiles to input deck.
#
##
## - pubchem_synonyms = ['3-Chloro-1,2-propanediol', '3-Chloropropane-1,2-diol', '96-24-2', 'alpha-Chlorohydrin', 'Chlorodeoxyglycerol', 'Glycerol alpha-monochlorohydrin', '1,2-Propanediol, 3-chloro-', 'Epibloc', '3-Chloropropanediol', '3-Chloropropylene
##
## - queue_number = 74691
## - mformula = C3Cl1H7O2
## - name = OCC(O)CCl
## - smiles = C(C(CCl)O)O
## - csmiles = OCC(CCl)O
## - InChI = InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
## - InChIKey = SSZWWUDQMAHNAQ-UHFFFAOYSA-N
## - pubchem_cid = 7290
## - pubchem_smiles = C(C(CCl)O)O
## - pubchem_iupac = 3-chloropropane-1,2-diol
## - pubchem_synonym0 = 3-Chloro-1,2-propanediol
## - theory = dft
## - pspw4 = False
## - paw = False
## - xc = b3lyp
## - basis = default
## - basisHZ = default
## - theory_property = dft
## - property_pspw4 = False
## - property_paw = False
## - xc_property = b3lyp
## - basis_property = default
## - basisHZ_property = default
## - type = ovcb
## - solvation_type = COSMO
## - charge = 0
## - mult = 1
## - babel gen. xyz = True
## - cactus gen. xyz = False
## - bonds rotated = False
## - machine = Shirky
## - emailresults =
##
## - twirl webpage = TwirlMol Link
## - image webpage = GIF Image Link
## - nmrdb webpage = 1H NMR prediction
## - nmrdb webpage = 13C NMR prediction
## - nmrdb webpage = COSY prediction
## - nmrdb webpage = HSQC/HMBC prediction
##
##
##
##
## H
## H ________ O
##
##
##
## \ |
## \ |
## \ |
## \ |
## | |
## \ |
## \ |
## ___________________|____________ O
## __/| |
## _/ | |
## __/ | |
## __/ | | \
## | | \
## H | | \
## | | \
## | | \
## |
## |
## | H
## H _____________ H
## _/ \
## _/ |
## _/ \
## _/ \
## __/ \
## |
## H \
## \
##
##
## Cl
##
##
##
##
##
#title "swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky "
##vtag= osmiles:OCC(O)CCl:osmiles
#
#echo
#
#start dft-b3lyp-C3Cl1H7O2-74691
#
#memory 1900 mb
#
#charge 0
#
#
#
#geometry units angstroms print xyz noautosym
#C 1.24336 0.48808 -0.19489
#C 0.55255 0.27248 1.15516
#C 1.03069 1.22319 2.25232
#Cl 0.67648 2.92844 1.85720
#O -0.86823 0.37945 0.96382
#O 0.76249 -0.48108 -1.12774
#H 2.32794 0.37538 -0.11068
#H 1.01798 1.47173 -0.61712
#H 0.73061 -0.75959 1.47814
#H 2.10835 1.13260 2.41631
#H 0.50884 1.01197 3.19020
#H -1.07312 1.33102 0.86565
#H -0.20165 -0.54372 -0.97471
#end
#
#
#basis "ao basis" cartesian print
# C library "6-311++G(2d,2p)"
# Cl library "6-311++G(2d,2p)"
# H library "6-311++G(2d,2p)"
# O library "6-311++G(2d,2p)"
#end
#
#dft
#direct
#noio
#grid nodisk
# mult 1
# xc b3lyp
#
# iterations 5001
#end
#
#driver; maxiter 50; clear; end
#task dft optimize ignore
#task dft freq numerical
#unset scf:converged
#cosmo
# do_gasphase .true.
# rsolv 0.0
# ifscrn 2
# minbem 3
# maxbem 3
# radius 2.096000 2.096000 2.096000 1.750000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
#end
#task dft energy ignore
#
#
#### Generating HOMO and LUMO Gaussian cube files ###
#dplot
# TITLE HOMO_Orbital
# vectors dft-b3lyp-C3Cl1H7O2-74691.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin total
# orbitals view
# 1
# 29
# gaussian
# output homo-restricted.cube
#end
#task dplot
#dplot
# TITLE LUMO_Orbital
# vectors dft-b3lyp-C3Cl1H7O2-74691.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin total
# orbitals view
# 1
# 30
# gaussian
# output lumo-restricted.cube
#end
#task dplot
#
#
#
########################## END NWCHEM INPUT DECK - NWJOB 74691 ########################
#================================================================================
#
#
#
#
#
#
# Northwest Computational Chemistry Package (NWChem) 6.6
# ------------------------------------------------------
#
#
# Environmental Molecular Sciences Laboratory
# Pacific Northwest National Laboratory
# Richland, WA 99352
#
# Copyright (c) 1994-2015
# Pacific Northwest National Laboratory
# Battelle Memorial Institute
#
# NWChem is an open-source computational chemistry package
# distributed under the terms of the
# Educational Community License (ECL) 2.0
# A copy of the license is included with this distribution
# in the LICENSE.TXT file
#
# ACKNOWLEDGMENT
# --------------
#
# This software and its documentation were developed at the
# EMSL at Pacific Northwest National Laboratory, a multiprogram
# national laboratory, operated for the U.S. Department of Energy
# by Battelle under Contract Number DE-AC05-76RL01830. Support
# for this work was provided by the Department of Energy Office
# of Biological and Environmental Research, Office of Basic
# Energy Sciences, and the Office of Advanced Scientific Computing.
#
#
# Job information
# ---------------
#
# hostname = we20961
# program = /home/bylaska/bin/nwchem
# date = Sat Jul 1 23:29:03 2017
#
# compiled = Thu_Jan_12_10:58:26_2017
# source = /home/bylaska/nwchem-releases/nwchem
# nwchem branch = Development
# nwchem revision = 28995
# ga revision = 10747
# input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
# prefix = dft-b3lyp-C3Cl1H7O2-74691.
# data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C3Cl1H7O2-74691.db
# status = startup
# nproc = 2
# time left = -1s
#
#
#
# Memory information
# ------------------
#
# heap = 62259194 doubles = 475.0 Mbytes
# stack = 62259199 doubles = 475.0 Mbytes
# global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
# total = 249036793 doubles = 1900.0 Mbytes
# verify = yes
# hardfail = no
#
#
# Directory information
# ---------------------
#
# 0 permanent = /home/bylaska/Projects/Work/RUNARROWS
# 0 scratch = /home/bylaska/Projects/Work/RUNARROWS
#
#
#
#
# NWChem Input Module
# -------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
# --------------------------------------------------------------------------------
#
# Scaling coordinates for geometry "geometry" by 1.889725989
# (inverse scale = 0.529177249)
#
#
# ------
# auto-z
# ------
#
#
# Geometry "geometry" -> ""
# -------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.67382914 -0.63075328 -1.15668948
# 2 C 6.0000 -0.01698086 -0.84635328 0.19336052
# 3 C 6.0000 0.46115914 0.10435672 1.29052052
# 4 Cl 17.0000 0.10694914 1.80960672 0.89540052
# 5 O 8.0000 -1.43776086 -0.73938328 0.00202052
# 6 O 8.0000 0.19295914 -1.59991328 -2.08953948
# 7 H 1.0000 1.75840914 -0.74345328 -1.07247948
# 8 H 1.0000 0.44844914 0.35289672 -1.57891948
# 9 H 1.0000 0.16107914 -1.87842328 0.51634052
# 10 H 1.0000 1.53881914 0.01376672 1.45451052
# 11 H 1.0000 -0.06069086 -0.10686328 2.22840052
# 12 H 1.0000 -1.64265086 0.21218672 -0.09614948
# 13 H 1.0000 -0.77118086 -1.66255328 -1.93650948
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 311.3516660754
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.0000000000 0.0000000000 -0.0000000000
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value
# ----------- -------- ----- ----- ----- ----- ----- ----------
# 1 Stretch 1 2 1.53178
# 2 Stretch 1 6 1.42854
# 3 Stretch 1 7 1.09367
# 4 Stretch 1 8 1.09391
# 5 Stretch 2 3 1.52847
# 6 Stretch 2 5 1.43759
# 7 Stretch 2 9 1.09599
# 8 Stretch 3 4 1.78591
# 9 Stretch 3 10 1.09382
# 10 Stretch 3 11 1.09387
# 11 Stretch 5 12 0.97832
# 12 Stretch 6 13 0.97822
# 13 Bend 1 2 3 113.83030
# 14 Bend 1 2 5 108.53790
# 15 Bend 1 2 9 108.60275
# 16 Bend 1 6 13 105.84649
# 17 Bend 2 1 6 109.16197
# 18 Bend 2 1 7 111.39972
# 19 Bend 2 1 8 111.95247
# 20 Bend 2 3 4 111.90404
# 21 Bend 2 3 10 111.36470
# 22 Bend 2 3 11 110.24947
# 23 Bend 2 5 12 107.02044
# 24 Bend 3 2 5 111.00325
# 25 Bend 3 2 9 108.86669
# 26 Bend 4 3 10 107.91792
# 27 Bend 4 3 11 106.22714
# 28 Bend 5 2 9 105.65581
# 29 Bend 6 1 7 108.31195
# 30 Bend 6 1 8 106.77667
# 31 Bend 7 1 8 109.06863
# 32 Bend 10 3 11 108.99471
# 33 Torsion 1 2 3 4 62.59304
# 34 Torsion 1 2 3 10 -58.29403
# 35 Torsion 1 2 3 11 -179.41414
# 36 Torsion 1 2 5 12 -75.69798
# 37 Torsion 2 1 6 13 41.45775
# 38 Torsion 3 2 1 6 177.76470
# 39 Torsion 3 2 1 7 58.19856
# 40 Torsion 3 2 1 8 -64.23208
# 41 Torsion 3 2 5 12 50.11991
# 42 Torsion 4 3 2 5 -60.21826
# 43 Torsion 4 3 2 9 -176.11015
# 44 Torsion 5 2 1 6 -58.08407
# 45 Torsion 5 2 1 7 -177.65021
# 46 Torsion 5 2 1 8 59.91915
# 47 Torsion 5 2 3 10 178.89467
# 48 Torsion 5 2 3 11 57.77456
# 49 Torsion 6 1 2 9 56.32107
# 50 Torsion 7 1 2 9 -63.24508
# 51 Torsion 7 1 6 13 162.91626
# 52 Torsion 8 1 2 9 174.32428
# 53 Torsion 8 1 6 13 -79.74838
# 54 Torsion 9 2 3 10 63.00278
# 55 Torsion 9 2 3 11 -58.11733
# 56 Torsion 9 2 5 12 167.98070
#
#
# XYZ format geometry
# -------------------
# 13
# geometry
# C 0.67382914 -0.63075328 -1.15668948
# C -0.01698086 -0.84635328 0.19336052
# C 0.46115914 0.10435672 1.29052052
# Cl 0.10694914 1.80960672 0.89540052
# O -1.43776086 -0.73938328 0.00202052
# O 0.19295914 -1.59991328 -2.08953948
# H 1.75840914 -0.74345328 -1.07247948
# H 0.44844914 0.35289672 -1.57891948
# H 0.16107914 -1.87842328 0.51634052
# H 1.53881914 0.01376672 1.45451052
# H -0.06069086 -0.10686328 2.22840052
# H -1.64265086 0.21218672 -0.09614948
# H -0.77118086 -1.66255328 -1.93650948
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 C | 1 C | 2.89464 | 1.53178
# 3 C | 2 C | 2.88839 | 1.52847
# 4 Cl | 3 C | 3.37487 | 1.78591
# 5 O | 2 C | 2.71665 | 1.43759
# 6 O | 1 C | 2.69954 | 1.42854
# 7 H | 1 C | 2.06673 | 1.09367
# 8 H | 1 C | 2.06719 | 1.09391
# 9 H | 2 C | 2.07112 | 1.09599
# 10 H | 3 C | 2.06703 | 1.09382
# 11 H | 3 C | 2.06712 | 1.09387
# 12 H | 5 O | 1.84875 | 0.97832
# 13 H | 6 O | 1.84856 | 0.97822
# ------------------------------------------------------------------------------
# number of included internuclear distances: 12
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 2 C | 1 C | 6 O | 109.16
# 2 C | 1 C | 7 H | 111.40
# 2 C | 1 C | 8 H | 111.95
# 6 O | 1 C | 7 H | 108.31
# 6 O | 1 C | 8 H | 106.78
# 7 H | 1 C | 8 H | 109.07
# 1 C | 2 C | 3 C | 113.83
# 1 C | 2 C | 5 O | 108.54
# 1 C | 2 C | 9 H | 108.60
# 3 C | 2 C | 5 O | 111.00
# 3 C | 2 C | 9 H | 108.87
# 5 O | 2 C | 9 H | 105.66
# 2 C | 3 C | 4 Cl | 111.90
# 2 C | 3 C | 10 H | 111.36
# 2 C | 3 C | 11 H | 110.25
# 4 Cl | 3 C | 10 H | 107.92
# 4 Cl | 3 C | 11 H | 106.23
# 10 H | 3 C | 11 H | 108.99
# 2 C | 5 O | 12 H | 107.02
# 1 C | 6 O | 13 H | 105.85
# ------------------------------------------------------------------------------
# number of included internuclear angles: 20
# ==============================================================================
#
#
#
# Basis "ao basis" -> "" (cartesian)
# -----
# C (Carbon)
# ----------
# Exponent Coefficients
# -------------- ---------------------------------------------------------
# 1 S 4.56324000E+03 0.001967
# 1 S 6.82024000E+02 0.015231
# 1 S 1.54973000E+02 0.076127
# 1 S 4.44553000E+01 0.260801
# 1 S 1.30290000E+01 0.616462
# 1 S 1.82773000E+00 0.221006
#
# 2 S 2.09642000E+01 0.114660
# 2 S 4.80331000E+00 0.919999
# 2 S 1.45933000E+00 -0.003031
#
# 3 P 2.09642000E+01 0.040249
# 3 P 4.80331000E+00 0.237594
# 3 P 1.45933000E+00 0.815854
#
# 4 S 4.83456000E-01 1.000000
#
# 5 P 4.83456000E-01 1.000000
#
# 6 S 1.45585000E-01 1.000000
#
# 7 P 1.45585000E-01 1.000000
#
# 8 S 4.38000000E-02 1.000000
#
# 9 P 4.38000000E-02 1.000000
#
# 10 D 1.25200000E+00 1.000000
#
# 11 D 3.13000000E-01 1.000000
#
# Cl (Chlorine)
# -------------
# Exponent Coefficients
# -------------- ---------------------------------------------------------
# 1 S 1.05819000E+05 0.000738
# 1 S 1.58720000E+04 0.005718
# 1 S 3.61965000E+03 0.029495
# 1 S 1.03080000E+03 0.117286
# 1 S 3.39908000E+02 0.362949
# 1 S 1.24538000E+02 0.584149
#
# 2 S 1.24538000E+02 0.134177
# 2 S 4.95135000E+01 0.624250
# 2 S 2.08056000E+01 0.291756
#
# 3 S 6.58346000E+00 1.000000
#
# 4 S 2.56468000E+00 1.000000
#
# 5 S 5.59763000E-01 1.000000
#
# 6 S 1.83273000E-01 1.000000
#
# 7 P 5.89776000E+02 0.002391
# 7 P 1.39849000E+02 0.018504
# 7 P 4.51413000E+01 0.081377
# 7 P 1.68733000E+01 0.221552
# 7 P 6.74110000E+00 0.772569
#
# 8 P 6.74110000E+00 -1.572244
# 8 P 2.77152000E+00 0.992389
#
# 9 P 1.02387000E+00 1.000000
#
# 10 P 3.81368000E-01 1.000000
#
# 11 P 1.09437000E-01 1.000000
#
# 12 S 4.83000000E-02 1.000000
#
# 13 P 4.83000000E-02 1.000000
#
# 14 D 1.50000000E+00 1.000000
#
# 15 D 3.75000000E-01 1.000000
#
# H (Hydrogen)
# ------------
# Exponent Coefficients
# -------------- ---------------------------------------------------------
# 1 S 3.38650000E+01 0.025494
# 1 S 5.09479000E+00 0.190373
# 1 S 1.15879000E+00 0.852161
#
# 2 S 3.25840000E-01 1.000000
#
# 3 S 1.02741000E-01 1.000000
#
# 4 S 3.60000000E-02 1.000000
#
# 5 P 1.50000000E+00 1.000000
#
# 6 P 3.75000000E-01 1.000000
#
# O (Oxygen)
# ----------
# Exponent Coefficients
# -------------- ---------------------------------------------------------
# 1 S 8.58850000E+03 0.001895
# 1 S 1.29723000E+03 0.014386
# 1 S 2.99296000E+02 0.070732
# 1 S 8.73771000E+01 0.240001
# 1 S 2.56789000E+01 0.594797
# 1 S 3.74004000E+00 0.280802
#
# 2 S 4.21175000E+01 0.113889
# 2 S 9.62837000E+00 0.920811
# 2 S 2.85332000E+00 -0.003274
#
# 3 P 4.21175000E+01 0.036511
# 3 P 9.62837000E+00 0.237153
# 3 P 2.85332000E+00 0.819702
#
# 4 S 9.05661000E-01 1.000000
#
# 5 P 9.05661000E-01 1.000000
#
# 6 S 2.55611000E-01 1.000000
#
# 7 P 2.55611000E-01 1.000000
#
# 8 S 8.45000000E-02 1.000000
#
# 9 P 8.45000000E-02 1.000000
#
# 10 D 2.58400000E+00 1.000000
#
# 11 D 6.46000000E-01 1.000000
#
#
#
# Summary of "ao basis" -> "" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
#
# Deleted DRIVER restart files
#
#
#
# NWChem Geometry Optimization
# ----------------------------
#
#
# maximum gradient threshold (gmax) = 0.000450
# rms gradient threshold (grms) = 0.000300
# maximum cartesian step threshold (xmax) = 0.001800
# rms cartesian step threshold (xrms) = 0.001200
# fixed trust radius (trust) = 0.300000
# maximum step size to saddle (sadstp) = 0.100000
# energy precision (eprec) = 5.0D-06
# maximum number of steps (nptopt) = 50
# initial hessian option (inhess) = 0
# line search option (linopt) = 1
# hessian update option (modupd) = 1
# saddle point option (modsad) = 0
# initial eigen-mode to follow (moddir) = 0
# initial variable to follow (vardir) = 0
# follow first negative mode (firstneg) = T
# apply conjugacy (opcg) = F
# source of zmatrix = autoz
#
#
# -------------------
# Energy Minimization
# -------------------
#
#
# Names of Z-matrix variables
# 1 2 3 4 5
# 6 7 8 9 10
# 11 12 13 14 15
# 16 17 18 19 20
# 21 22 23 24 25
# 26 27 28 29 30
# 31 32 33 34 35
# 36 37 38 39 40
# 41 42 43 44 45
# 46 47 48 49 50
# 51 52 53 54 55
# 56
#
# Variables with the same non-blank name are constrained to be equal
#
#
# Using diagonal initial Hessian
# Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
#
# --------
# Step 0
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.67382914 -0.63075328 -1.15668948
# 2 C 6.0000 -0.01698086 -0.84635328 0.19336052
# 3 C 6.0000 0.46115914 0.10435672 1.29052052
# 4 Cl 17.0000 0.10694914 1.80960672 0.89540052
# 5 O 8.0000 -1.43776086 -0.73938328 0.00202052
# 6 O 8.0000 0.19295914 -1.59991328 -2.08953948
# 7 H 1.0000 1.75840914 -0.74345328 -1.07247948
# 8 H 1.0000 0.44844914 0.35289672 -1.57891948
# 9 H 1.0000 0.16107914 -1.87842328 0.51634052
# 10 H 1.0000 1.53881914 0.01376672 1.45451052
# 11 H 1.0000 -0.06069086 -0.10686328 2.22840052
# 12 H 1.0000 -1.64265086 0.21218672 -0.09614948
# 13 H 1.0000 -0.77118086 -1.66255328 -1.93650948
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 311.3516660754
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.0000000000 0.0000000000 -0.0000000000
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Superposition of Atomic Density Guess
# -------------------------------------
#
# Sum of atomic energies: -725.53969995
#
# Non-variational initial energy
# ------------------------------
#
# Total energy = -728.463265
# 1-e energy = -1615.331989
# 2-e energy = 575.517058
# HOMO = -0.332905
# LUMO = 0.023568
#
# Time after variat. SCF: 6.0
# Time prior to 1st pass: 6.0
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251882
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.1669008317 -1.04D+03 7.49D-03 2.18D+00 36.6
# d= 0,ls=0.0,diis 2 -729.1099948689 5.69D-02 5.13D-03 1.96D+00 67.6
# d= 0,ls=0.0,diis 3 -729.2628157830 -1.53D-01 1.45D-03 4.12D-01 98.4
# d= 0,ls=0.0,diis 4 -729.2995577564 -3.67D-02 3.51D-04 3.81D-03 129.3
# d= 0,ls=0.0,diis 5 -729.2998578796 -3.00D-04 3.01D-04 1.01D-03 163.1
# d= 0,ls=0.0,diis 6 -729.2999691763 -1.11D-04 1.98D-04 3.65D-05 196.9
# Resetting Diis
# d= 0,ls=0.0,diis 7 -729.2999725646 -3.39D-06 7.14D-05 4.55D-06 230.7
# d= 0,ls=0.0,diis 8 -729.2999730244 -4.60D-07 1.90D-05 3.72D-07 264.5
# d= 0,ls=0.0,diis 9 -729.2999729742 5.02D-08 3.56D-06 9.54D-07 298.2
#
#
# Total DFT energy = -729.299972974202
# One electron energy = -1619.994464922499
# Coulomb energy = 643.702134257549
# Exchange-Corr. energy = -64.359308384620
# Nuclear repulsion energy = 311.351666075367
#
# Numeric. integr. density = 57.999965091767
#
# Total iterative time = 292.2s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015628D+02
# MO Center= 1.1D-01, 1.8D+00, 9.0D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915416D+01
# MO Center= -1.4D+00, -7.4D-01, 2.0D-03, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552723 5 O s 126 0.463250 5 O s
# 134 0.037907 5 O s 43 0.034768 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.912975D+01
# MO Center= 1.9D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552706 6 O s 155 0.463350 6 O s
# 43 -0.039637 2 C s 163 0.034633 6 O s
# 14 0.034422 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025542D+01
# MO Center= -1.6D-02, -8.4D-01, 2.0D-01, r^2= 3.4D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.564569 2 C s 31 0.452407 2 C s
# 39 0.088012 2 C s 59 0.029286 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025326D+01
# MO Center= 4.6D-01, 1.0D-01, 1.3D+00, r^2= 3.4D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.564481 3 C s 60 0.452632 3 C s
# 68 0.069674 3 C s 30 -0.029361 2 C s
# 64 0.028212 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.022981D+01
# MO Center= 6.7D-01, -6.3D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565288 1 C s 2 0.453020 1 C s
# 10 0.069684 1 C s 6 0.028592 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.477520D+00
# MO Center= 1.1D-01, 1.8D+00, 9.0D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612195 4 Cl s 90 0.500724 4 Cl s
# 89 -0.327274 4 Cl s 88 -0.121771 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.241750D+00
# MO Center= 1.1D-01, 1.8D+00, 9.0D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.178346 4 Cl py 98 0.318640 4 Cl py
# 96 -0.266792 4 Cl pz 94 -0.248413 4 Cl px
# 99 -0.072139 4 Cl pz 97 -0.067172 4 Cl px
# 101 0.050640 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.232459D+00
# MO Center= 1.1D-01, 1.8D+00, 9.0D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.911111 4 Cl px 96 0.749401 4 Cl pz
# 95 0.361763 4 Cl py 97 0.246293 4 Cl px
# 99 0.202582 4 Cl pz 98 0.097796 4 Cl py
# 100 0.038527 4 Cl px 102 0.031676 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.231981D+00
# MO Center= 1.1D-01, 1.8D+00, 9.0D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.943289 4 Cl pz 94 -0.794184 4 Cl px
# 99 0.254989 4 Cl pz 97 -0.214682 4 Cl px
# 95 0.046153 4 Cl py 102 0.039842 4 Cl pz
# 100 -0.033550 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.053677D+00
# MO Center= -9.4D-01, -7.4D-01, -2.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.452479 5 O s 134 0.301432 5 O s
# 159 0.191344 6 O s 35 0.160028 2 C s
# 126 -0.153250 5 O s 163 0.123846 6 O s
# 125 -0.099400 5 O s 6 0.091977 1 C s
# 233 0.078379 12 H s 155 -0.065111 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.017569D+00
# MO Center= -1.1D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.473223 6 O s 163 0.306716 6 O s
# 130 -0.223822 5 O s 155 -0.159106 6 O s
# 134 -0.152472 5 O s 6 0.130182 1 C s
# 154 -0.103153 6 O s 43 -0.096010 2 C s
# 243 0.081307 13 H s 126 0.075430 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.816506D-01
# MO Center= 1.9D-01, 1.1D+00, 9.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.565764 4 Cl s 91 -0.316882 4 Cl s
# 64 0.264387 3 C s 93 0.213594 4 Cl s
# 90 -0.175308 4 Cl s 130 -0.102817 5 O s
# 109 0.095727 4 Cl s 60 -0.093671 3 C s
# 89 0.085892 4 Cl s 104 -0.082509 4 Cl py
#
# Vector 14 Occ=2.000000D+00 E=-7.711619D-01
# MO Center= 1.4D-01, -2.3D-01, 1.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -0.325243 4 Cl s 35 0.312972 2 C s
# 6 0.209463 1 C s 91 0.180465 4 Cl s
# 64 0.177458 3 C s 43 -0.154548 2 C s
# 130 -0.140974 5 O s 93 -0.135960 4 Cl s
# 159 -0.115640 6 O s 31 -0.110678 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.897354D-01
# MO Center= 4.5D-01, -2.4D-01, -6.8D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.320007 1 C s 64 -0.290530 3 C s
# 92 0.230284 4 Cl s 159 -0.133633 6 O s
# 91 -0.129473 4 Cl s 93 0.122859 4 Cl s
# 68 -0.114766 3 C s 2 -0.110190 1 C s
# 38 -0.108339 2 C pz 60 0.099579 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.256744D-01
# MO Center= -1.1D-01, -5.0D-01, -1.7D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.254960 2 C s 64 -0.204671 3 C s
# 43 -0.197311 2 C s 6 -0.177638 1 C s
# 92 0.162664 4 Cl s 131 0.130298 5 O px
# 132 -0.127298 5 O py 93 0.103767 4 Cl s
# 14 0.098392 1 C s 204 0.097697 9 H s
#
# Vector 17 Occ=2.000000D+00 E=-5.337514D-01
# MO Center= -7.6D-02, -7.9D-01, -5.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.192392 6 O px 43 0.157680 2 C s
# 132 -0.137135 5 O py 156 0.132635 6 O px
# 164 0.126884 6 O px 37 -0.120790 2 C py
# 67 0.119541 3 C pz 244 -0.118473 13 H s
# 9 -0.116659 1 C pz 134 0.110886 5 O s
#
# Vector 18 Occ=2.000000D+00 E=-5.084777D-01
# MO Center= -1.1D-01, -5.1D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 0.173150 5 O px 36 -0.154781 2 C px
# 135 0.135021 5 O px 127 0.117755 5 O px
# 104 -0.110676 4 Cl py 8 0.107281 1 C py
# 32 -0.105521 2 C px 194 0.105192 8 H s
# 132 -0.104071 5 O py 234 -0.102166 12 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.023489D-01
# MO Center= 1.2D-01, -2.9D-01, 4.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.193951 3 C px 214 0.160102 10 H s
# 61 0.137844 3 C px 38 -0.132697 2 C pz
# 69 0.116413 3 C px 132 -0.116017 5 O py
# 134 0.115055 5 O s 213 0.115575 10 H s
# 103 0.112486 4 Cl px 43 0.108925 2 C s
#
# Vector 20 Occ=2.000000D+00 E=-4.595721D-01
# MO Center= 1.6D-01, -1.0D-01, 4.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.175209 3 C pz 224 0.160680 11 H s
# 104 0.155464 4 Cl py 160 -0.151991 6 O px
# 223 0.121768 11 H s 63 0.118563 3 C pz
# 103 -0.115908 4 Cl px 71 0.113839 3 C pz
# 65 -0.107658 3 C px 156 -0.105610 6 O px
#
# Vector 21 Occ=2.000000D+00 E=-4.579270D-01
# MO Center= 1.9D-01, -4.9D-01, -5.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.158614 1 C py 162 -0.156853 6 O pz
# 38 0.136922 2 C pz 7 0.133555 1 C px
# 166 -0.127710 6 O pz 132 -0.110656 5 O py
# 4 0.108802 1 C py 158 -0.106925 6 O pz
# 104 0.102746 4 Cl py 3 0.095150 1 C px
#
# Vector 22 Occ=2.000000D+00 E=-4.404937D-01
# MO Center= 5.6D-01, -2.0D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.217170 4 Cl py 7 -0.173398 1 C px
# 161 0.159497 6 O py 184 -0.158262 7 H s
# 95 -0.143128 4 Cl py 66 -0.129041 3 C py
# 165 0.124458 6 O py 3 -0.123691 1 C px
# 93 0.123441 4 Cl s 183 -0.117402 7 H s
#
# Vector 23 Occ=2.000000D+00 E=-4.071379D-01
# MO Center= -9.4D-02, -2.5D-01, 1.4D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.251440 4 Cl py 131 0.191126 5 O px
# 95 -0.163809 4 Cl py 135 0.157769 5 O px
# 43 -0.139692 2 C s 127 0.129960 5 O px
# 204 -0.127594 9 H s 101 0.122554 4 Cl py
# 37 0.118769 2 C py 107 0.117986 4 Cl py
#
# Vector 24 Occ=2.000000D+00 E=-3.701728D-01
# MO Center= -4.1D-01, -6.6D-01, -1.4D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.249310 2 C s 72 -0.197648 3 C s
# 132 0.198144 5 O py 136 0.162526 5 O py
# 162 -0.158316 6 O pz 134 -0.151008 5 O s
# 37 -0.147291 2 C py 204 0.147090 9 H s
# 128 0.138969 5 O py 166 -0.138906 6 O pz
#
# Vector 25 Occ=2.000000D+00 E=-3.504206D-01
# MO Center= -1.5D-01, -1.1D+00, -1.2D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 162 0.200765 6 O pz 133 0.189021 5 O pz
# 163 -0.181582 6 O s 137 0.174173 5 O pz
# 160 -0.174758 6 O px 166 0.171584 6 O pz
# 158 0.139338 6 O pz 164 -0.135378 6 O px
# 129 0.130722 5 O pz 159 -0.130193 6 O s
#
# Vector 26 Occ=2.000000D+00 E=-3.307663D-01
# MO Center= -4.6D-03, 1.2D+00, 6.7D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 105 0.406763 4 Cl pz 43 0.397598 2 C s
# 108 0.283587 4 Cl pz 96 -0.253174 4 Cl pz
# 103 0.223910 4 Cl px 102 0.191729 4 Cl pz
# 72 -0.186167 3 C s 104 0.161500 4 Cl py
# 106 0.157719 4 Cl px 94 -0.138376 4 Cl px
#
# Vector 27 Occ=2.000000D+00 E=-3.218878D-01
# MO Center= 1.6D-01, 1.4D+00, 8.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.449962 4 Cl px 106 0.312605 4 Cl px
# 94 -0.278792 4 Cl px 105 -0.264000 4 Cl pz
# 100 0.211442 4 Cl px 108 -0.184573 4 Cl pz
# 96 0.164299 4 Cl pz 102 -0.124951 4 Cl pz
# 224 0.111694 11 H s 214 -0.098217 10 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.119309D-01
# MO Center= -5.5D-01, -6.2D-01, -3.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.314702 5 O pz 137 0.306707 5 O pz
# 129 0.218111 5 O pz 72 0.200030 3 C s
# 43 -0.187315 2 C s 161 -0.159363 6 O py
# 165 -0.138469 6 O py 42 -0.124768 2 C pz
# 103 -0.115927 4 Cl px 157 -0.109473 6 O py
#
# Vector 29 Occ=2.000000D+00 E=-2.774541D-01
# MO Center= 1.1D-01, -1.0D+00, -1.4D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 161 -0.251718 6 O py 162 0.243143 6 O pz
# 166 0.240623 6 O pz 165 -0.235126 6 O py
# 43 0.233034 2 C s 14 -0.181706 1 C s
# 157 -0.173518 6 O py 158 0.168518 6 O pz
# 105 0.150765 4 Cl pz 194 0.129989 8 H s
#
# Vector 30 Occ=0.000000D+00 E=-1.613265D-02
# MO Center= 1.1D+00, -5.4D-01, 1.7D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.097921 3 C s 14 2.522039 1 C s
# 43 -2.036871 2 C s 109 -1.307400 4 Cl s
# 216 -1.305965 10 H s 226 -1.306458 11 H s
# 45 -1.032319 2 C py 206 -0.976709 9 H s
# 68 0.649406 3 C s 186 -0.521015 7 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.386983D-02
# MO Center= -6.8D-01, 9.5D-01, -9.3D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.015798 1 C s 109 1.963691 4 Cl s
# 72 -1.874911 3 C s 74 -1.074665 3 C py
# 196 -1.060976 8 H s 111 -0.844558 4 Cl py
# 236 -0.780515 12 H s 75 0.508280 3 C pz
# 246 -0.417474 13 H s 43 0.398043 2 C s
#
# Vector 32 Occ=0.000000D+00 E= 9.346299D-03
# MO Center= 4.2D-01, 1.9D-02, 5.2D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.490390 1 C s 72 -2.302275 3 C s
# 216 -1.983329 10 H s 186 -1.684388 7 H s
# 73 1.644064 3 C px 109 1.552796 4 Cl s
# 226 1.513025 11 H s 43 -0.967961 2 C s
# 236 0.938549 12 H s 46 0.897079 2 C pz
#
# Vector 33 Occ=0.000000D+00 E= 1.174330D-02
# MO Center= -4.9D-02, -8.3D-01, -2.2D-03, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.093700 1 C s 206 -2.063837 9 H s
# 226 1.995416 11 H s 45 -1.958732 2 C py
# 43 -1.752992 2 C s 246 -1.009761 13 H s
# 186 -0.912903 7 H s 75 -0.763444 3 C pz
# 196 -0.727118 8 H s 10 0.604795 1 C s
#
# Vector 34 Occ=0.000000D+00 E= 1.386151D-02
# MO Center= 1.5D-01, -8.6D-01, 3.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.648611 9 H s 45 1.940890 2 C py
# 43 -1.926216 2 C s 186 -1.064150 7 H s
# 196 -1.023961 8 H s 14 1.003487 1 C s
# 109 -0.991178 4 Cl s 226 0.942437 11 H s
# 216 -0.874988 10 H s 205 0.770615 9 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.519849D-02
# MO Center= 7.0D-01, 4.6D-01, -1.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.864359 1 C s 43 -4.925635 2 C s
# 196 -3.736678 8 H s 216 3.563791 10 H s
# 226 -3.365253 11 H s 73 -1.827597 3 C px
# 45 -1.380298 2 C py 236 1.234689 12 H s
# 46 1.075904 2 C pz 16 1.016133 1 C py
#
# Vector 36 Occ=0.000000D+00 E= 3.828593D-02
# MO Center= 3.0D-01, -2.6D-01, 3.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 14.284898 2 C s 72 -11.861643 3 C s
# 14 -4.109294 1 C s 186 -2.975529 7 H s
# 45 2.926345 2 C py 75 2.473658 3 C pz
# 216 2.257137 10 H s 15 2.041138 1 C px
# 246 1.723878 13 H s 236 -1.647346 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.693910D-02
# MO Center= 6.9D-01, -1.6D-01, -4.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.709411 2 C s 206 -3.702594 9 H s
# 186 3.662088 7 H s 196 -3.505033 8 H s
# 226 2.830719 11 H s 45 -2.478202 2 C py
# 14 -2.084018 1 C s 16 1.368981 1 C py
# 17 -1.330999 1 C pz 75 -1.299267 3 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.331756D-02
# MO Center= 5.9D-01, -2.9D-01, 1.7D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.163494 3 C s 43 -6.834055 2 C s
# 44 -2.462408 2 C px 75 -2.355584 3 C pz
# 109 -2.319449 4 Cl s 186 -2.256072 7 H s
# 15 2.171845 1 C px 196 2.030238 8 H s
# 45 -1.542524 2 C py 167 1.430576 6 O s
#
# Vector 39 Occ=0.000000D+00 E= 7.077894D-02
# MO Center= 1.9D-01, 8.3D-01, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.370001 3 C s 109 -4.394326 4 Cl s
# 43 -4.053535 2 C s 14 2.643551 1 C s
# 74 2.284012 3 C py 111 2.240184 4 Cl py
# 44 1.687515 2 C px 226 -1.598753 11 H s
# 73 -1.533691 3 C px 196 -1.517123 8 H s
#
# Vector 40 Occ=0.000000D+00 E= 7.953348D-02
# MO Center= 2.3D-01, -2.6D-01, 1.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.032295 2 C s 14 -8.153225 1 C s
# 72 -7.876040 3 C s 45 5.481079 2 C py
# 206 3.753107 9 H s 75 3.270151 3 C pz
# 138 -2.623307 5 O s 17 -2.339235 1 C pz
# 73 2.241601 3 C px 216 -2.038148 10 H s
#
# Vector 41 Occ=0.000000D+00 E= 9.126047D-02
# MO Center= 7.0D-02, 7.3D-01, 1.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.004479 1 C s 43 -4.145112 2 C s
# 15 -3.012275 1 C px 17 2.880122 1 C pz
# 72 -1.917726 3 C s 167 -1.905309 6 O s
# 46 1.736141 2 C pz 45 -1.613488 2 C py
# 111 -1.485846 4 Cl py 75 1.301339 3 C pz
#
# Vector 42 Occ=0.000000D+00 E= 9.496045D-02
# MO Center= -1.3D-01, -4.4D-01, -2.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.993870 2 C s 72 -10.269337 3 C s
# 14 -7.683301 1 C s 75 4.648515 3 C pz
# 16 2.930659 1 C py 186 2.782540 7 H s
# 109 2.621392 4 Cl s 216 -2.465132 10 H s
# 167 2.428232 6 O s 246 2.250022 13 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.000964D-01
# MO Center= 1.1D-01, -6.0D-01, 4.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.311577 1 C s 206 -4.930919 9 H s
# 186 4.322253 7 H s 15 -3.674010 1 C px
# 46 3.219606 2 C pz 17 3.141727 1 C pz
# 216 -2.821724 10 H s 109 2.475161 4 Cl s
# 75 2.164004 3 C pz 72 -2.137407 3 C s
#
# Vector 44 Occ=0.000000D+00 E= 1.082175D-01
# MO Center= 7.7D-01, -2.5D-01, 7.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.115105 3 C s 45 -4.186524 2 C py
# 206 -3.488697 9 H s 186 -2.821129 7 H s
# 15 2.749188 1 C px 46 -2.539950 2 C pz
# 226 -2.468186 11 H s 14 -1.852173 1 C s
# 216 -1.745638 10 H s 74 -1.427107 3 C py
#
# Vector 45 Occ=0.000000D+00 E= 1.118461D-01
# MO Center= -7.4D-01, 9.0D-01, 2.6D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.595675 3 C s 43 7.120940 2 C s
# 236 2.883157 12 H s 44 2.274450 2 C px
# 206 -2.146111 9 H s 110 1.824980 4 Cl px
# 112 1.413048 4 Cl pz 46 1.216657 2 C pz
# 14 -1.054402 1 C s 75 0.959937 3 C pz
#
# Vector 46 Occ=0.000000D+00 E= 1.165485D-01
# MO Center= 1.0D+00, 3.0D-01, 3.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.185686 3 C s 43 -6.707415 2 C s
# 216 -3.797410 10 H s 109 -3.708840 4 Cl s
# 16 -3.681366 1 C py 196 2.890249 8 H s
# 186 -2.612801 7 H s 15 1.861528 1 C px
# 112 -1.749562 4 Cl pz 14 1.712150 1 C s
#
# Vector 47 Occ=0.000000D+00 E= 1.181977D-01
# MO Center= 4.8D-02, -6.9D-01, -8.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.884111 3 C s 43 -12.424689 2 C s
# 46 -9.109696 2 C pz 45 -6.464694 2 C py
# 73 -5.739494 3 C px 74 -4.973223 3 C py
# 216 3.882344 10 H s 196 -2.581832 8 H s
# 226 -2.541142 11 H s 109 2.444485 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 1.257017D-01
# MO Center= 9.5D-01, -3.3D-01, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 226 -5.284346 11 H s 72 5.231474 3 C s
# 73 -4.907695 3 C px 186 4.258062 7 H s
# 216 4.202818 10 H s 45 -3.440409 2 C py
# 206 -3.251041 9 H s 14 -2.974144 1 C s
# 15 -2.986991 1 C px 44 2.873554 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.280729D-01
# MO Center= 1.8D-01, -1.0D-01, 1.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 5.442128 2 C py 206 5.063641 9 H s
# 196 -4.325108 8 H s 43 3.351426 2 C s
# 109 3.090587 4 Cl s 226 -3.008012 11 H s
# 17 -2.903137 1 C pz 74 -2.710782 3 C py
# 44 2.692741 2 C px 46 -2.407699 2 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.382485D-01
# MO Center= 1.7D-01, 5.1D-01, -8.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 35.648268 1 C s 43 -21.559092 2 C s
# 46 10.399967 2 C pz 196 -8.174626 8 H s
# 15 -5.068823 1 C px 45 -3.895848 2 C py
# 74 3.189556 3 C py 167 -3.201249 6 O s
# 17 2.719662 1 C pz 236 2.131762 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.429624D-01
# MO Center= -1.1D-02, -7.3D-01, 9.2D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.615742 2 C s 72 -22.244502 3 C s
# 14 -10.481101 1 C s 206 -7.713103 9 H s
# 109 7.264428 4 Cl s 226 6.403891 11 H s
# 44 5.121109 2 C px 17 -4.902162 1 C pz
# 196 -4.556215 8 H s 45 -3.798970 2 C py
#
# Vector 52 Occ=0.000000D+00 E= 1.481875D-01
# MO Center= 1.1D+00, -6.8D-01, 2.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 29.715149 3 C s 43 -24.052576 2 C s
# 186 7.980381 7 H s 45 -7.357469 2 C py
# 75 -6.691899 3 C pz 216 -6.456571 10 H s
# 15 -5.735518 1 C px 46 -4.886836 2 C pz
# 14 -4.650806 1 C s 196 -4.456516 8 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.635616D-01
# MO Center= 1.4D-01, -4.4D-01, -2.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -23.803654 2 C s 14 22.067830 1 C s
# 46 8.180974 2 C pz 72 -6.265009 3 C s
# 109 6.248234 4 Cl s 17 5.964767 1 C pz
# 45 -5.108171 2 C py 138 4.058608 5 O s
# 15 -3.328420 1 C px 226 -3.308209 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.697858D-01
# MO Center= 2.4D-01, -2.5D-01, 1.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 44.472292 2 C s 14 -20.322106 1 C s
# 72 -16.439224 3 C s 75 5.826615 3 C pz
# 74 5.412594 3 C py 44 5.380077 2 C px
# 45 5.297671 2 C py 17 -4.478582 1 C pz
# 196 -3.418163 8 H s 39 3.208684 2 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.794820D-01
# MO Center= 3.3D-01, 4.9D-03, 3.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.216863 2 C s 109 -16.517677 4 Cl s
# 14 -10.494202 1 C s 72 9.839451 3 C s
# 74 8.351359 3 C py 44 6.555308 2 C px
# 196 -6.429941 8 H s 111 5.066775 4 Cl py
# 16 4.908055 1 C py 17 -4.771529 1 C pz
#
# Vector 56 Occ=0.000000D+00 E= 1.817944D-01
# MO Center= 1.3D-01, -9.4D-01, -6.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.225950 2 C s 14 -15.940469 1 C s
# 72 -9.267479 3 C s 45 7.346218 2 C py
# 109 -5.442139 4 Cl s 17 -4.903253 1 C pz
# 44 4.104543 2 C px 74 4.048688 3 C py
# 206 3.901971 9 H s 186 -3.612323 7 H s
#
# Vector 57 Occ=0.000000D+00 E= 1.971213D-01
# MO Center= -4.5D-02, -5.0D-01, -2.4D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.819445 2 C s 72 -15.497597 3 C s
# 14 -6.730998 1 C s 46 4.876754 2 C pz
# 73 4.451278 3 C px 45 3.962460 2 C py
# 74 3.572068 3 C py 196 3.454134 8 H s
# 75 3.292172 3 C pz 216 -3.093041 10 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.184314D-01
# MO Center= 2.8D-01, -3.8D-01, -1.3D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 37.705610 2 C s 72 -27.568192 3 C s
# 45 7.663437 2 C py 74 6.410571 3 C py
# 75 6.081528 3 C pz 14 -5.872813 1 C s
# 46 4.277118 2 C pz 73 4.107615 3 C px
# 44 3.544116 2 C px 10 3.505523 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.247888D-01
# MO Center= -4.3D-01, -5.2D-01, -3.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.923311 3 C s 43 -13.227911 2 C s
# 14 9.748299 1 C s 109 -6.990225 4 Cl s
# 39 5.398988 2 C s 45 -5.127896 2 C py
# 75 -4.230173 3 C pz 138 -3.322268 5 O s
# 206 -2.604612 9 H s 15 -2.457226 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 2.298490D-01
# MO Center= -7.5D-03, -4.0D-01, -3.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.691383 1 C s 43 -25.451570 2 C s
# 46 11.403351 2 C pz 17 7.619633 1 C pz
# 109 -7.512703 4 Cl s 74 4.042061 3 C py
# 93 2.866800 4 Cl s 185 -2.754154 7 H s
# 111 2.576815 4 Cl py 235 2.433574 12 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.354751D-01
# MO Center= 7.9D-02, -6.9D-01, -5.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.570729 3 C s 43 -14.574219 2 C s
# 14 8.488517 1 C s 46 -6.021199 2 C pz
# 10 5.500251 1 C s 39 -5.237446 2 C s
# 73 -4.782995 3 C px 226 -4.713521 11 H s
# 74 -3.287881 3 C py 225 -2.953826 11 H s
#
# Vector 62 Occ=0.000000D+00 E= 2.488004D-01
# MO Center= -2.3D-02, -1.8D-01, -2.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.614078 1 C s 43 -18.058010 2 C s
# 72 6.970789 3 C s 68 5.489383 3 C s
# 15 -4.531885 1 C px 45 -4.316355 2 C py
# 109 3.433816 4 Cl s 17 3.273203 1 C pz
# 46 3.273681 2 C pz 195 -2.398837 8 H s
#
# Vector 63 Occ=0.000000D+00 E= 2.568809D-01
# MO Center= -1.9D-01, -8.7D-01, -8.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.639640 3 C s 43 -18.735015 2 C s
# 109 -5.617169 4 Cl s 14 4.320194 1 C s
# 45 -4.157477 2 C py 75 -4.106771 3 C pz
# 44 -3.483651 2 C px 138 2.956428 5 O s
# 39 -2.905999 2 C s 15 2.560662 1 C px
#
# Vector 64 Occ=0.000000D+00 E= 2.646788D-01
# MO Center= -2.6D-01, -1.1D+00, 1.7D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 8.113459 2 C py 14 -7.077950 1 C s
# 206 6.454349 9 H s 72 6.228954 3 C s
# 44 -4.610791 2 C px 205 4.543525 9 H s
# 46 -3.703385 2 C pz 235 -3.414480 12 H s
# 236 -3.101777 12 H s 73 2.616413 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 2.705345D-01
# MO Center= 1.9D-01, -2.4D-01, -5.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 34.210615 3 C s 14 -29.041262 1 C s
# 109 -12.026333 4 Cl s 46 -7.655740 2 C pz
# 17 -5.890963 1 C pz 75 -5.905195 3 C pz
# 195 4.464846 8 H s 215 -4.090782 10 H s
# 206 3.864879 9 H s 216 -3.452061 10 H s
#
# Vector 66 Occ=0.000000D+00 E= 2.884209D-01
# MO Center= 2.3D-01, -7.5D-01, -2.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.852205 3 C s 43 -25.778276 2 C s
# 109 -14.002329 4 Cl s 45 -6.516249 2 C py
# 15 -5.317989 1 C px 75 -5.051499 3 C pz
# 73 -4.558479 3 C px 186 3.842832 7 H s
# 225 -3.479831 11 H s 74 3.405462 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.003396D-01
# MO Center= 1.9D-01, -1.2D+00, -1.4D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.459980 2 C s 72 -14.635428 3 C s
# 14 -12.201298 1 C s 17 -7.008729 1 C pz
# 44 5.668121 2 C px 196 -5.032448 8 H s
# 186 4.920852 7 H s 74 4.333713 3 C py
# 15 -3.985322 1 C px 206 -3.964462 9 H s
#
# Vector 68 Occ=0.000000D+00 E= 3.160110D-01
# MO Center= -9.6D-02, -7.4D-01, -2.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.770405 3 C s 109 -10.960931 4 Cl s
# 43 8.520211 2 C s 45 6.942064 2 C py
# 206 4.904893 9 H s 46 -4.860453 2 C pz
# 14 -3.553442 1 C s 196 -3.391215 8 H s
# 44 3.332145 2 C px 215 -3.332047 10 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.444930D-01
# MO Center= 2.7D-02, -1.1D+00, -6.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.426262 1 C s 45 8.907272 2 C py
# 138 -7.059491 5 O s 109 -6.415053 4 Cl s
# 186 -6.045212 7 H s 206 5.326405 9 H s
# 46 5.154427 2 C pz 16 -4.609281 1 C py
# 43 -4.560060 2 C s 226 -4.066801 11 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.491679D-01
# MO Center= -5.7D-01, -1.1D+00, 5.6D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.926658 2 C s 14 -13.268915 1 C s
# 46 -6.606660 2 C pz 72 6.416454 3 C s
# 138 -5.342606 5 O s 15 5.113715 1 C px
# 205 -3.994753 9 H s 109 -3.892757 4 Cl s
# 235 -3.241090 12 H s 206 -2.927668 9 H s
#
# Vector 71 Occ=0.000000D+00 E= 3.544463D-01
# MO Center= -4.3D-01, -9.3D-01, -9.2D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.570944 2 C s 167 11.963188 6 O s
# 72 -10.462231 3 C s 14 -9.523800 1 C s
# 245 -6.911742 13 H s 138 5.775863 5 O s
# 46 4.996635 2 C pz 15 4.429158 1 C px
# 45 4.438668 2 C py 235 -3.155999 12 H s
#
# Vector 72 Occ=0.000000D+00 E= 3.734321D-01
# MO Center= -1.0D-01, -3.6D-01, -2.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 23.260676 2 C s 14 -16.849829 1 C s
# 138 -11.639921 5 O s 45 9.294567 2 C py
# 72 -8.972596 3 C s 167 7.062109 6 O s
# 206 5.055209 9 H s 235 4.425567 12 H s
# 73 -4.299222 3 C px 39 4.274238 2 C s
#
# Vector 73 Occ=0.000000D+00 E= 3.794113D-01
# MO Center= 1.6D-01, 1.1D+00, 5.6D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -9.650708 3 C s 14 9.256721 1 C s
# 39 8.865468 2 C s 43 -5.881204 2 C s
# 46 4.995269 2 C pz 45 -3.595535 2 C py
# 109 3.188143 4 Cl s 35 -2.618195 2 C s
# 44 2.506262 2 C px 196 -2.446360 8 H s
#
# Vector 74 Occ=0.000000D+00 E= 3.999509D-01
# MO Center= 4.2D-02, 3.7D-01, 1.3D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 138 7.105565 5 O s 109 4.708514 4 Cl s
# 39 -4.624454 2 C s 72 -4.169804 3 C s
# 73 -3.556450 3 C px 14 -3.171101 1 C s
# 43 -3.122844 2 C s 15 2.809085 1 C px
# 235 -2.440046 12 H s 215 2.356186 10 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.061575D-01
# MO Center= 8.4D-02, 4.8D-01, 1.3D-01, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.702832 1 C s 43 -11.594914 2 C s
# 45 -9.336105 2 C py 72 6.625794 3 C s
# 196 -6.417415 8 H s 15 -6.278460 1 C px
# 206 -5.200696 9 H s 39 5.025391 2 C s
# 10 4.663080 1 C s 73 -4.423953 3 C px
#
# Vector 76 Occ=0.000000D+00 E= 4.218073D-01
# MO Center= 1.0D-01, 5.8D-01, 5.6D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.940200 2 C s 109 -7.867790 4 Cl s
# 72 5.082135 3 C s 68 4.585861 3 C s
# 138 -4.244109 5 O s 14 -3.610008 1 C s
# 74 3.484073 3 C py 45 3.141331 2 C py
# 215 -2.685195 10 H s 226 -2.331927 11 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.359215D-01
# MO Center= 2.1D-01, 6.2D-01, 6.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.499026 2 C s 68 -6.648052 3 C s
# 43 -4.622490 2 C s 10 -4.076096 1 C s
# 72 3.652790 3 C s 46 -2.468029 2 C pz
# 75 -2.418364 3 C pz 235 -2.210227 12 H s
# 74 -2.133217 3 C py 64 1.765020 3 C s
#
# Vector 78 Occ=0.000000D+00 E= 4.499737D-01
# MO Center= 1.8D-01, 1.0D+00, 7.6D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.368611 1 C s 72 -10.104422 3 C s
# 109 8.157790 4 Cl s 43 -7.140130 2 C s
# 68 -5.296552 3 C s 45 -3.001393 2 C py
# 10 2.984836 1 C s 138 2.725268 5 O s
# 167 -2.527646 6 O s 107 -2.177755 4 Cl py
#
# Vector 79 Occ=0.000000D+00 E= 4.617993D-01
# MO Center= 1.1D-01, 6.6D-01, -2.2D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.312395 3 C s 68 5.435238 3 C s
# 39 -4.798321 2 C s 14 -4.729082 1 C s
# 109 -3.560982 4 Cl s 235 -2.834926 12 H s
# 138 2.515157 5 O s 185 1.855228 7 H s
# 108 -1.708037 4 Cl pz 40 -1.416337 2 C px
#
# Vector 80 Occ=0.000000D+00 E= 4.634578D-01
# MO Center= -3.7D-01, 1.3D+00, 7.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.676643 2 C s 72 -8.164069 3 C s
# 14 -4.939221 1 C s 68 -4.449970 3 C s
# 10 2.983955 1 C s 39 -2.804570 2 C s
# 75 2.707395 3 C pz 45 2.573787 2 C py
# 235 2.536241 12 H s 138 -2.422470 5 O s
#
# Vector 81 Occ=0.000000D+00 E= 4.781887D-01
# MO Center= 2.3D-01, -4.3D-01, -2.9D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.529141 1 C s 43 -14.835797 2 C s
# 10 11.788799 1 C s 167 -8.460639 6 O s
# 39 -5.879561 2 C s 196 -4.668860 8 H s
# 68 -3.748866 3 C s 6 -3.558325 1 C s
# 195 -3.297946 8 H s 15 -3.245446 1 C px
#
# Vector 82 Occ=0.000000D+00 E= 4.957390D-01
# MO Center= 4.4D-01, 5.3D-01, 4.5D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.560666 2 C s 14 -12.230544 1 C s
# 72 -11.216572 3 C s 68 -5.439866 3 C s
# 109 4.958251 4 Cl s 45 3.932801 2 C py
# 17 -3.624679 1 C pz 226 3.510363 11 H s
# 73 3.356778 3 C px 225 3.031157 11 H s
#
# Vector 83 Occ=0.000000D+00 E= 5.091323D-01
# MO Center= 6.0D-01, -3.8D-01, 1.8D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.837327 3 C s 43 -11.461972 2 C s
# 68 -5.619831 3 C s 39 4.423533 2 C s
# 45 -2.972996 2 C py 46 -2.953110 2 C pz
# 42 2.262540 2 C pz 163 -2.071607 6 O s
# 196 -2.069441 8 H s 11 -2.003360 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.189788D-01
# MO Center= 5.4D-01, -3.3D-01, 5.1D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 38.670727 2 C s 14 -18.201461 1 C s
# 72 -15.959757 3 C s 10 -9.743030 1 C s
# 68 -7.014187 3 C s 45 5.794780 2 C py
# 138 -4.404741 5 O s 74 3.740326 3 C py
# 39 3.354541 2 C s 167 3.290724 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.207264D-01
# MO Center= 4.5D-02, -3.2D-01, 5.4D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 24.151320 2 C s 72 -18.621209 3 C s
# 14 -10.836782 1 C s 10 -9.691005 1 C s
# 45 6.597322 2 C py 235 -4.506803 12 H s
# 75 3.173011 3 C pz 215 2.572117 10 H s
# 6 2.526883 1 C s 109 2.449069 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.367562D-01
# MO Center= 2.2D-01, -1.0D+00, -1.2D+00, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.352821 2 C s 14 -9.140619 1 C s
# 245 4.798778 13 H s 10 4.502589 1 C s
# 72 -4.475380 3 C s 45 3.929950 2 C py
# 39 -3.374144 2 C s 185 -3.294386 7 H s
# 196 2.970948 8 H s 15 2.431056 1 C px
#
# Vector 87 Occ=0.000000D+00 E= 5.454547D-01
# MO Center= 3.9D-01, 3.4D-01, 8.5D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.595223 2 C s 72 -10.017031 3 C s
# 14 -9.443384 1 C s 39 5.575985 2 C s
# 45 5.250188 2 C py 109 -4.838508 4 Cl s
# 93 3.791832 4 Cl s 138 -2.539377 5 O s
# 15 2.250574 1 C px 74 2.201074 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.547347D-01
# MO Center= 9.7D-02, -3.1D-01, 3.0D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.474954 3 C s 39 -10.141044 2 C s
# 109 -7.281053 4 Cl s 68 5.921112 3 C s
# 10 4.570406 1 C s 235 4.259237 12 H s
# 42 3.061397 2 C pz 35 3.040472 2 C s
# 43 -2.955944 2 C s 73 -2.953825 3 C px
#
# Vector 89 Occ=0.000000D+00 E= 5.776252D-01
# MO Center= 6.7D-02, -5.0D-01, 5.5D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.774102 3 C s 43 -12.581951 2 C s
# 68 7.174752 3 C s 45 -6.748632 2 C py
# 39 6.561093 2 C s 10 -6.243431 1 C s
# 205 -4.664762 9 H s 109 -4.429641 4 Cl s
# 225 -3.900635 11 H s 93 -3.860373 4 Cl s
#
# Vector 90 Occ=0.000000D+00 E= 5.777418D-01
# MO Center= 6.1D-01, -1.7D-01, -7.8D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.217886 2 C s 14 -8.783696 1 C s
# 10 -7.155115 1 C s 68 7.010368 3 C s
# 72 5.518140 3 C s 109 -4.888370 4 Cl s
# 39 -3.561859 2 C s 195 3.507726 8 H s
# 13 3.304774 1 C pz 15 2.823248 1 C px
#
# Vector 91 Occ=0.000000D+00 E= 5.902334D-01
# MO Center= 2.2D-01, -1.5D-01, 7.0D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.879365 1 C s 43 -10.589811 2 C s
# 68 -6.084453 3 C s 45 -5.847722 2 C py
# 93 5.497498 4 Cl s 10 5.467046 1 C s
# 215 5.325258 10 H s 72 -4.956295 3 C s
# 46 3.517273 2 C pz 235 3.273364 12 H s
#
# Vector 92 Occ=0.000000D+00 E= 5.991621D-01
# MO Center= 2.5D-01, -6.6D-01, 4.1D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.569202 3 C s 10 8.329666 1 C s
# 39 -6.820096 2 C s 109 -6.621616 4 Cl s
# 138 -6.426243 5 O s 68 5.996434 3 C s
# 14 5.345691 1 C s 225 -5.341022 11 H s
# 45 5.154886 2 C py 185 -3.597486 7 H s
#
# Vector 93 Occ=0.000000D+00 E= 6.199042D-01
# MO Center= -5.5D-02, -5.6D-01, 6.6D-02, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.225412 2 C s 39 12.030235 2 C s
# 14 -7.805291 1 C s 72 -7.521762 3 C s
# 205 -6.016815 9 H s 93 -4.066621 4 Cl s
# 235 -3.995032 12 H s 109 3.869003 4 Cl s
# 206 -3.567605 9 H s 68 -3.079628 3 C s
#
# Vector 94 Occ=0.000000D+00 E= 6.305886D-01
# MO Center= 3.4D-01, -1.4D-01, -1.8D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 25.894585 1 C s 43 -13.726753 2 C s
# 46 6.875102 2 C pz 68 6.385781 3 C s
# 93 5.911024 4 Cl s 109 -5.547818 4 Cl s
# 17 4.765612 1 C pz 42 -3.788962 2 C pz
# 74 3.790506 3 C py 167 -3.332775 6 O s
#
# Vector 95 Occ=0.000000D+00 E= 6.454089D-01
# MO Center= 4.2D-01, -6.4D-01, -5.5D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.075746 3 C s 43 -15.865900 2 C s
# 109 -6.187354 4 Cl s 75 -4.142432 3 C pz
# 215 -3.700347 10 H s 44 -3.550472 2 C px
# 12 -3.111591 1 C py 195 3.052412 8 H s
# 11 2.964112 1 C px 16 -2.938503 1 C py
#
# Vector 96 Occ=0.000000D+00 E= 6.570571D-01
# MO Center= 2.8D-01, 2.0D-01, -5.5D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.508614 1 C s 43 -7.521120 2 C s
# 39 6.376144 2 C s 68 -5.078669 3 C s
# 195 -4.278148 8 H s 10 4.217715 1 C s
# 167 -4.150158 6 O s 13 -2.776174 1 C pz
# 72 2.442166 3 C s 17 1.955683 1 C pz
#
# Vector 97 Occ=0.000000D+00 E= 6.720488D-01
# MO Center= 1.4D-01, 1.0D-01, 4.2D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.387170 1 C s 39 14.788758 2 C s
# 43 -13.138379 2 C s 72 -9.590596 3 C s
# 109 9.118744 4 Cl s 93 -5.700760 4 Cl s
# 138 -4.166666 5 O s 74 -4.035044 3 C py
# 35 -3.751745 2 C s 17 3.456462 1 C pz
#
# Vector 98 Occ=0.000000D+00 E= 6.926350D-01
# MO Center= 2.3D-01, -3.0D-01, -7.9D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 15.469187 1 C s 68 9.194373 3 C s
# 167 -8.509131 6 O s 43 7.875380 2 C s
# 39 -6.481741 2 C s 72 -5.756670 3 C s
# 138 -4.789053 5 O s 6 -4.340775 1 C s
# 40 -3.369727 2 C px 245 2.881106 13 H s
#
# Vector 99 Occ=0.000000D+00 E= 7.035887D-01
# MO Center= -1.6D-02, -3.6D-01, -5.8D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.568117 3 C s 43 -17.310987 2 C s
# 39 13.290514 2 C s 68 -7.345468 3 C s
# 45 -5.339085 2 C py 109 -5.281785 4 Cl s
# 138 -5.096881 5 O s 35 -3.836399 2 C s
# 245 3.778981 13 H s 75 -3.675898 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.238123D-01
# MO Center= -1.7D-01, -8.1D-01, -7.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.581691 2 C s 14 -8.029103 1 C s
# 10 5.070744 1 C s 46 -2.911027 2 C pz
# 17 -2.850372 1 C pz 167 -2.446335 6 O s
# 45 2.348583 2 C py 163 -2.083145 6 O s
# 72 -1.939175 3 C s 12 -1.683454 1 C py
#
# Vector 101 Occ=0.000000D+00 E= 7.589202D-01
# MO Center= 3.5D-02, 1.3D-01, 6.2D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.513828 1 C s 43 -7.431310 2 C s
# 138 -7.276225 5 O s 14 6.907458 1 C s
# 167 -5.077227 6 O s 72 4.666525 3 C s
# 39 3.707995 2 C s 68 3.275002 3 C s
# 235 2.980234 12 H s 69 -2.681289 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.217145D-01
# MO Center= -4.2D-01, -2.4D-01, -2.7D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 13.767550 2 C s 10 -11.526906 1 C s
# 68 -5.554596 3 C s 14 -5.292237 1 C s
# 43 4.210703 2 C s 72 3.383595 3 C s
# 167 3.286974 6 O s 35 -3.161141 2 C s
# 6 3.116955 1 C s 138 -2.284681 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.468750D-01
# MO Center= 2.0D-01, 7.8D-01, 6.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -8.561614 4 Cl s 68 7.916342 3 C s
# 72 -7.703354 3 C s 43 4.404854 2 C s
# 138 -3.622448 5 O s 92 3.241612 4 Cl s
# 10 -3.117698 1 C s 45 2.614249 2 C py
# 107 2.410791 4 Cl py 109 2.384176 4 Cl s
#
# Vector 104 Occ=0.000000D+00 E= 8.527682D-01
# MO Center= 1.7D-01, -6.6D-01, -4.0D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.663191 2 C s 10 -6.796928 1 C s
# 43 -3.477067 2 C s 14 2.968703 1 C s
# 35 -2.731099 2 C s 13 -2.417811 1 C pz
# 40 1.824225 2 C px 6 1.601840 1 C s
# 205 -1.560943 9 H s 56 -1.538079 2 C dyy
#
# Vector 105 Occ=0.000000D+00 E= 8.660516D-01
# MO Center= 5.5D-02, 6.8D-02, 1.4D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.328984 3 C s 43 -6.874272 2 C s
# 39 -6.757113 2 C s 14 5.559879 1 C s
# 45 -5.058840 2 C py 167 -3.563402 6 O s
# 41 -3.440814 2 C py 64 -2.656652 3 C s
# 206 -2.508281 9 H s 72 2.330422 3 C s
#
# Vector 106 Occ=0.000000D+00 E= 9.014098D-01
# MO Center= 7.3D-02, -8.1D-01, -3.8D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.312491 1 C s 43 -6.502789 2 C s
# 39 -6.286552 2 C s 72 4.981860 3 C s
# 42 3.764033 2 C pz 45 -3.575679 2 C py
# 167 -3.284138 6 O s 6 -3.093921 1 C s
# 14 3.042312 1 C s 13 2.490389 1 C pz
#
# Vector 107 Occ=0.000000D+00 E= 9.202039D-01
# MO Center= -1.5D-01, -2.9D-01, 2.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.995932 3 C s 39 -5.111334 2 C s
# 93 -4.899006 4 Cl s 138 4.584218 5 O s
# 45 -3.628454 2 C py 41 -3.129905 2 C py
# 109 3.063058 4 Cl s 134 -2.827356 5 O s
# 206 -2.379338 9 H s 43 -2.106715 2 C s
#
# Vector 108 Occ=0.000000D+00 E= 9.383794D-01
# MO Center= 2.5D-01, -3.8D-01, -2.8D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.142986 2 C s 14 -4.381770 1 C s
# 10 2.832832 1 C s 72 -2.636162 3 C s
# 93 2.303879 4 Cl s 40 -2.289485 2 C px
# 13 1.875916 1 C pz 134 -1.874501 5 O s
# 71 1.772520 3 C pz 167 1.720243 6 O s
#
# Vector 109 Occ=0.000000D+00 E= 9.925909D-01
# MO Center= -1.0D-01, -8.7D-01, -7.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.455139 2 C s 72 5.311634 3 C s
# 109 -3.331783 4 Cl s 10 -3.161345 1 C s
# 42 -3.105740 2 C pz 163 3.021767 6 O s
# 13 -2.589361 1 C pz 14 2.490424 1 C s
# 43 -2.462609 2 C s 164 -2.406309 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.004302D+00
# MO Center= 2.2D-01, -4.5D-01, -1.2D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.575065 3 C s 68 -4.689376 3 C s
# 39 4.092240 2 C s 12 -3.547750 1 C py
# 134 -3.344422 5 O s 10 3.051647 1 C s
# 167 -3.028420 6 O s 41 2.985309 2 C py
# 43 -2.577953 2 C s 69 2.515911 3 C px
#
# Vector 111 Occ=0.000000D+00 E= 1.028860D+00
# MO Center= -1.8D-01, -5.9D-01, -1.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.918300 2 C s 138 -5.428130 5 O s
# 72 3.625607 3 C s 167 -3.567882 6 O s
# 109 -2.788809 4 Cl s 40 -2.585230 2 C px
# 45 2.436312 2 C py 71 -2.070831 3 C pz
# 46 -2.019944 2 C pz 73 -2.007445 3 C px
#
# Vector 112 Occ=0.000000D+00 E= 1.043200D+00
# MO Center= -3.3D-01, -5.5D-01, -2.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.172366 2 C s 14 -9.302860 1 C s
# 10 -4.557658 1 C s 39 3.978634 2 C s
# 93 -3.854234 4 Cl s 46 -3.756762 2 C pz
# 45 2.950112 2 C py 163 2.714996 6 O s
# 72 -2.508604 3 C s 69 2.450575 3 C px
#
# Vector 113 Occ=0.000000D+00 E= 1.078882D+00
# MO Center= 4.4D-02, -5.3D-01, -1.5D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.020607 2 C s 39 6.993061 2 C s
# 138 -5.771680 5 O s 14 -5.737479 1 C s
# 72 -5.628924 3 C s 68 -4.909958 3 C s
# 10 -4.432901 1 C s 93 3.297652 4 Cl s
# 42 -3.121445 2 C pz 11 3.098380 1 C px
#
# Vector 114 Occ=0.000000D+00 E= 1.082583D+00
# MO Center= 3.1D-01, -8.0D-01, -7.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.927875 2 C s 10 5.091524 1 C s
# 39 -4.138383 2 C s 163 3.194858 6 O s
# 14 -2.649016 1 C s 45 -2.513309 2 C py
# 206 -2.350853 9 H s 72 -2.014099 3 C s
# 138 -2.013018 5 O s 164 -2.012333 6 O px
#
# Vector 115 Occ=0.000000D+00 E= 1.096548D+00
# MO Center= 2.5D-01, -8.2D-01, -1.1D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.626786 2 C s 14 17.437414 1 C s
# 10 6.843660 1 C s 167 -6.794559 6 O s
# 45 -4.627571 2 C py 72 4.532795 3 C s
# 138 3.509758 5 O s 46 3.019073 2 C pz
# 39 -2.818995 2 C s 6 -2.459320 1 C s
#
# Vector 116 Occ=0.000000D+00 E= 1.104156D+00
# MO Center= 2.1D-01, -5.5D-01, 1.5D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.447363 5 O s 14 2.862676 1 C s
# 68 -2.713297 3 C s 69 2.554260 3 C px
# 93 2.408403 4 Cl s 10 1.977874 1 C s
# 46 1.935267 2 C pz 39 1.886660 2 C s
# 214 -1.733725 10 H s 35 -1.595686 2 C s
#
# Vector 117 Occ=0.000000D+00 E= 1.113979D+00
# MO Center= -8.2D-01, -9.6D-01, -3.3D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.214268 2 C s 14 -9.660030 1 C s
# 138 -9.062186 5 O s 45 4.744737 2 C py
# 109 -3.028214 4 Cl s 10 -2.845528 1 C s
# 134 2.830842 5 O s 39 2.584623 2 C s
# 72 -2.554515 3 C s 17 -2.324936 1 C pz
#
# Vector 118 Occ=0.000000D+00 E= 1.132145D+00
# MO Center= 1.3D-01, -6.9D-01, -2.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.899850 2 C s 10 -8.807269 1 C s
# 39 8.496584 2 C s 14 -6.381751 1 C s
# 68 -4.560927 3 C s 72 -3.496493 3 C s
# 163 3.044798 6 O s 42 -2.587648 2 C pz
# 12 2.457302 1 C py 134 -2.200965 5 O s
#
# Vector 119 Occ=0.000000D+00 E= 1.150682D+00
# MO Center= -1.4D-01, -6.6D-01, -2.7D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.550337 2 C s 163 -7.597550 6 O s
# 68 5.287959 3 C s 14 -4.710909 1 C s
# 138 -4.205982 5 O s 10 3.459587 1 C s
# 41 -2.816326 2 C py 11 -2.187887 1 C px
# 71 -2.091174 3 C pz 167 2.007051 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.156117D+00
# MO Center= 1.5D-01, -8.5D-01, -6.5D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -9.264676 2 C s 14 8.914241 1 C s
# 163 5.257807 6 O s 10 -5.050368 1 C s
# 167 -4.150895 6 O s 138 2.696426 5 O s
# 45 -2.549420 2 C py 46 2.419230 2 C pz
# 39 2.263457 2 C s 11 1.827607 1 C px
#
# Vector 121 Occ=0.000000D+00 E= 1.177672D+00
# MO Center= -1.2D-01, -1.3D+00, -1.2D+00, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.305044 2 C s 10 -8.422330 1 C s
# 72 -8.161821 3 C s 39 5.766340 2 C s
# 14 -4.707695 1 C s 68 -3.851564 3 C s
# 44 3.608235 2 C px 46 3.557361 2 C pz
# 167 3.333237 6 O s 74 2.750541 3 C py
#
# Vector 122 Occ=0.000000D+00 E= 1.194223D+00
# MO Center= -2.2D-02, -5.3D-01, -1.6D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.827098 2 C s 14 -8.516413 1 C s
# 72 -6.503649 3 C s 134 -6.131336 5 O s
# 163 -5.777349 6 O s 45 4.335837 2 C py
# 68 -3.869168 3 C s 167 3.825905 6 O s
# 41 3.357738 2 C py 39 3.031411 2 C s
#
# Vector 123 Occ=0.000000D+00 E= 1.215497D+00
# MO Center= 3.9D-01, -4.7D-01, 5.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 4.676767 2 C px 72 -3.334184 3 C s
# 138 2.696191 5 O s 10 -2.161695 1 C s
# 70 2.033993 3 C py 134 1.820405 5 O s
# 109 1.771357 4 Cl s 35 1.709850 2 C s
# 86 -1.620817 3 C dyz 83 1.551094 3 C dxy
#
# Vector 124 Occ=0.000000D+00 E= 1.223153D+00
# MO Center= 1.2D-01, -6.7D-01, -2.5D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.506256 5 O s 72 -4.771128 3 C s
# 39 -4.676191 2 C s 10 4.561997 1 C s
# 68 -3.869240 3 C s 11 -3.260577 1 C px
# 40 2.852370 2 C px 138 -2.819650 5 O s
# 43 2.664563 2 C s 45 2.568788 2 C py
#
# Vector 125 Occ=0.000000D+00 E= 1.234738D+00
# MO Center= 3.7D-01, -2.4D-01, -2.6D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.887295 1 C s 43 -8.663577 2 C s
# 14 7.072053 1 C s 39 -6.835139 2 C s
# 68 6.611749 3 C s 72 6.593560 3 C s
# 167 -3.652176 6 O s 45 -3.433633 2 C py
# 93 -3.018151 4 Cl s 11 -2.475485 1 C px
#
# Vector 126 Occ=0.000000D+00 E= 1.267971D+00
# MO Center= -9.4D-02, -6.3D-01, -1.3D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.373754 2 C s 72 -9.207002 3 C s
# 68 -7.161925 3 C s 14 -4.014557 1 C s
# 134 -3.965090 5 O s 39 3.593477 2 C s
# 109 2.550701 4 Cl s 64 2.255726 3 C s
# 82 1.972231 3 C dxx 84 -1.685925 3 C dxz
#
# Vector 127 Occ=0.000000D+00 E= 1.272173D+00
# MO Center= 2.4D-01, -4.5D-01, 1.7D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.447919 2 C s 39 5.238636 2 C s
# 14 -3.886263 1 C s 68 -3.557860 3 C s
# 72 2.887093 3 C s 138 -2.835522 5 O s
# 225 -2.267267 11 H s 134 -2.205368 5 O s
# 93 -2.186020 4 Cl s 185 -1.860599 7 H s
#
# Vector 128 Occ=0.000000D+00 E= 1.301734D+00
# MO Center= 4.6D-01, -3.0D-01, -1.0D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.526210 1 C s 68 -7.051855 3 C s
# 43 -7.013259 2 C s 10 5.870958 1 C s
# 64 3.898177 3 C s 13 3.842495 1 C pz
# 70 -2.803906 3 C py 87 2.753456 3 C dzz
# 196 -2.634706 8 H s 82 2.502570 3 C dxx
#
# Vector 129 Occ=0.000000D+00 E= 1.307181D+00
# MO Center= 2.6D-01, -4.4D-01, -1.9D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.189525 3 C s 10 -4.346080 1 C s
# 43 4.164353 2 C s 71 -4.065944 3 C pz
# 42 -3.073277 2 C pz 93 -2.644844 4 Cl s
# 138 -2.579237 5 O s 109 -2.399352 4 Cl s
# 215 -2.261467 10 H s 64 -2.196403 3 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.338189D+00
# MO Center= 1.7D-01, -4.1D-01, -1.9D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.754608 3 C s 14 -5.000668 1 C s
# 41 3.813230 2 C py 68 -3.802267 3 C s
# 109 -3.487210 4 Cl s 10 -3.068173 1 C s
# 215 -2.688104 10 H s 39 2.477618 2 C s
# 69 2.366875 3 C px 12 -2.234209 1 C py
#
# Vector 131 Occ=0.000000D+00 E= 1.365033D+00
# MO Center= 2.0D-01, -5.3D-01, -2.4D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.945667 2 C s 68 -4.827798 3 C s
# 43 -4.242376 2 C s 134 4.240014 5 O s
# 13 4.201308 1 C pz 42 3.733945 2 C pz
# 167 3.556814 6 O s 71 3.028748 3 C pz
# 163 2.645851 6 O s 72 2.537541 3 C s
#
# Vector 132 Occ=0.000000D+00 E= 1.385471D+00
# MO Center= 2.2D-01, -5.3D-01, -4.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.601209 2 C s 68 5.232747 3 C s
# 163 -4.834937 6 O s 10 -3.135124 1 C s
# 6 2.591723 1 C s 14 -2.302916 1 C s
# 29 2.267369 1 C dzz 195 2.164359 8 H s
# 72 -2.024495 3 C s 167 1.925111 6 O s
#
# Vector 133 Occ=0.000000D+00 E= 1.401280D+00
# MO Center= 2.4D-01, -5.0D-01, 2.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.831521 2 C s 134 -3.623925 5 O s
# 163 3.593285 6 O s 6 -2.549223 1 C s
# 45 -2.435112 2 C py 13 2.245489 1 C pz
# 41 2.021644 2 C py 10 1.997765 1 C s
# 27 -1.937381 1 C dyy 225 -1.919754 11 H s
#
# Vector 134 Occ=0.000000D+00 E= 1.408436D+00
# MO Center= -8.3D-02, -8.3D-01, -3.7D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.614065 1 C s 43 -10.743660 2 C s
# 14 7.902042 1 C s 68 6.543382 3 C s
# 39 -6.235642 2 C s 6 -3.637049 1 C s
# 235 3.338697 12 H s 167 -3.300196 6 O s
# 41 -3.062271 2 C py 27 -2.833228 1 C dyy
#
# Vector 135 Occ=0.000000D+00 E= 1.423008D+00
# MO Center= 6.4D-02, -9.2D-01, -5.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.285467 1 C s 14 7.036542 1 C s
# 72 -4.593760 3 C s 39 3.532758 2 C s
# 43 -2.810477 2 C s 167 -2.562856 6 O s
# 134 -2.472634 5 O s 109 2.459438 4 Cl s
# 6 -2.322726 1 C s 40 -2.190025 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.446748D+00
# MO Center= 3.3D-01, -6.8D-01, 3.7D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.536155 1 C s 68 -3.583690 3 C s
# 39 -3.000720 2 C s 72 -2.848667 3 C s
# 194 2.809621 8 H s 225 2.726016 11 H s
# 138 2.667428 5 O s 6 -2.558710 1 C s
# 12 -2.356753 1 C py 167 -2.340297 6 O s
#
# Vector 137 Occ=0.000000D+00 E= 1.463873D+00
# MO Center= 4.1D-01, -8.5D-01, -5.4D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.208688 1 C s 43 5.538852 2 C s
# 39 -4.350108 2 C s 11 -3.734843 1 C px
# 205 -3.459168 9 H s 134 -3.303623 5 O s
# 72 -3.008645 3 C s 194 -2.892884 8 H s
# 195 -2.832737 8 H s 45 -2.812321 2 C py
#
# Vector 138 Occ=0.000000D+00 E= 1.471995D+00
# MO Center= 2.2D-01, -3.8D-01, 4.6D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.487015 3 C s 72 5.464386 3 C s
# 43 -4.224789 2 C s 64 -3.797487 3 C s
# 42 3.661718 2 C pz 87 -3.653268 3 C dzz
# 14 -2.761595 1 C s 138 -2.574620 5 O s
# 82 -2.474939 3 C dxx 85 -2.303496 3 C dyy
#
# Vector 139 Occ=0.000000D+00 E= 1.484606D+00
# MO Center= -3.1D-01, -1.2D-01, 2.7D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.929497 2 C s 10 4.409653 1 C s
# 14 -4.068418 1 C s 235 -3.463587 12 H s
# 6 -3.239732 1 C s 43 3.208481 2 C s
# 35 -2.836428 2 C s 11 -2.718170 1 C px
# 214 -2.497104 10 H s 24 -2.434426 1 C dxx
#
# Vector 140 Occ=0.000000D+00 E= 1.521844D+00
# MO Center= 8.5D-01, -1.9D-01, 4.6D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.459237 3 C s 85 -3.685764 3 C dyy
# 87 -3.464188 3 C dzz 64 -3.305862 3 C s
# 14 3.283277 1 C s 215 -2.998612 10 H s
# 39 -2.923048 2 C s 185 -2.841426 7 H s
# 82 -2.665349 3 C dxx 109 -2.578825 4 Cl s
#
# Vector 141 Occ=0.000000D+00 E= 1.550755D+00
# MO Center= 4.1D-01, -4.1D-01, -1.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.038383 3 C s 68 -4.576989 3 C s
# 64 4.115392 3 C s 184 -3.321016 7 H s
# 24 3.156531 1 C dxx 82 3.122684 3 C dxx
# 87 2.715987 3 C dzz 6 2.560251 1 C s
# 224 -2.540952 11 H s 85 2.492374 3 C dyy
#
# Vector 142 Occ=0.000000D+00 E= 1.564586D+00
# MO Center= 4.0D-01, -7.6D-01, 3.4D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.744736 3 C s 39 9.631655 2 C s
# 14 -4.794601 1 C s 45 -4.614713 2 C py
# 205 -4.381044 9 H s 41 -3.548525 2 C py
# 64 2.991237 3 C s 214 -2.816413 10 H s
# 53 -2.718040 2 C dxx 204 -2.701588 9 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593227D+00
# MO Center= 1.8D-01, -4.5D-01, 6.3D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 13.703024 2 C s 10 7.981964 1 C s
# 14 7.785927 1 C s 72 -7.074115 3 C s
# 58 -3.918422 2 C dzz 35 -3.575519 2 C s
# 167 -3.177347 6 O s 195 -3.179272 8 H s
# 53 -2.901053 2 C dxx 109 2.914776 4 Cl s
#
# Vector 144 Occ=0.000000D+00 E= 1.615148D+00
# MO Center= 1.5D-01, -5.0D-01, 1.5D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.570564 3 C s 43 -10.250603 2 C s
# 10 9.828578 1 C s 167 -5.075041 6 O s
# 39 4.838440 2 C s 138 -4.595349 5 O s
# 14 4.287851 1 C s 6 -4.245297 1 C s
# 24 -3.709086 1 C dxx 56 -3.516486 2 C dyy
#
# Vector 145 Occ=0.000000D+00 E= 1.619091D+00
# MO Center= 2.4D-01, -4.1D-01, -6.6D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.332892 3 C s 10 -5.361477 1 C s
# 42 -3.156543 2 C pz 93 2.812591 4 Cl s
# 72 -2.690313 3 C s 82 -2.539126 3 C dxx
# 43 2.350496 2 C s 14 2.169700 1 C s
# 25 1.803279 1 C dxy 64 -1.792154 3 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.646859D+00
# MO Center= 2.4D-02, -5.7D-01, -2.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 28.005800 2 C s 10 -16.020920 1 C s
# 35 -9.161378 2 C s 68 -8.962943 3 C s
# 56 -7.652196 2 C dyy 6 6.264152 1 C s
# 53 -5.659966 2 C dxx 58 -5.672444 2 C dzz
# 14 5.481084 1 C s 41 5.199038 2 C py
#
# Vector 147 Occ=0.000000D+00 E= 1.697756D+00
# MO Center= -1.1D-01, -5.8D-01, -5.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -9.446353 2 C s 10 8.741321 1 C s
# 35 3.748384 2 C s 204 -3.433405 9 H s
# 56 3.386948 2 C dyy 24 -3.211538 1 C dxx
# 43 3.151052 2 C s 57 -3.108309 2 C dyz
# 134 3.073281 5 O s 41 -2.876075 2 C py
#
# Vector 148 Occ=0.000000D+00 E= 1.805654D+00
# MO Center= 7.4D-02, 1.5D+00, 6.9D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.917689 4 Cl s 72 9.348975 3 C s
# 43 -8.119145 2 C s 109 -7.421725 4 Cl s
# 122 -5.175397 4 Cl dyy 68 -5.081505 3 C s
# 119 -5.049200 4 Cl dxx 124 -5.036389 4 Cl dzz
# 14 4.819426 1 C s 10 3.280611 1 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.857381D+00
# MO Center= -2.8D-01, -7.6D-01, -8.9D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.016987 2 C s 39 6.910549 2 C s
# 14 -6.478437 1 C s 68 -4.345127 3 C s
# 41 3.018862 2 C py 93 2.838007 4 Cl s
# 35 -2.052046 2 C s 57 1.899783 2 C dyz
# 109 -1.889518 4 Cl s 204 1.696047 9 H s
#
# Vector 150 Occ=0.000000D+00 E= 1.905008D+00
# MO Center= -5.6D-01, -1.0D+00, -8.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.222773 3 C s 43 -1.807142 2 C s
# 39 1.596672 2 C s 10 -1.507525 1 C s
# 14 -1.356898 1 C s 27 1.356517 1 C dyy
# 134 1.297034 5 O s 6 1.282863 1 C s
# 152 1.254096 5 O dyz 194 -1.198348 8 H s
#
# Vector 151 Occ=0.000000D+00 E= 1.980377D+00
# MO Center= -2.3D-01, -9.9D-01, -7.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.920551 2 C s 72 -4.542322 3 C s
# 42 -2.034775 2 C pz 46 1.388344 2 C pz
# 54 -1.234265 2 C dxy 224 -1.171035 11 H s
# 74 1.002443 3 C py 134 -0.927561 5 O s
# 150 0.890625 5 O dxz 70 -0.832170 3 C py
#
# Vector 152 Occ=0.000000D+00 E= 2.030256D+00
# MO Center= -3.5D-01, -7.5D-01, -6.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.501739 2 C s 10 4.185642 1 C s
# 72 -3.437797 3 C s 68 -3.188375 3 C s
# 55 2.512487 2 C dxz 14 -2.238711 1 C s
# 24 -1.989968 1 C dxx 93 -1.994487 4 Cl s
# 109 1.723639 4 Cl s 25 -1.473951 1 C dxy
#
# Vector 153 Occ=0.000000D+00 E= 2.127237D+00
# MO Center= -7.9D-01, -7.5D-01, -2.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.256214 1 C s 39 -3.895193 2 C s
# 72 3.364233 3 C s 35 2.547155 2 C s
# 134 -2.525485 5 O s 54 -2.209029 2 C dxy
# 204 -2.185143 9 H s 43 2.151660 2 C s
# 41 -1.976808 2 C py 14 -1.906044 1 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.198242D+00
# MO Center= -1.7D-01, -1.0D+00, -1.3D+00, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.492737 1 C s 163 -1.965265 6 O s
# 10 1.887114 1 C s 26 1.886261 1 C dxz
# 68 1.754023 3 C s 43 -1.738824 2 C s
# 167 -1.500904 6 O s 138 -1.399726 5 O s
# 134 1.378455 5 O s 165 -1.354220 6 O py
#
# Vector 155 Occ=0.000000D+00 E= 2.226640D+00
# MO Center= 2.5D-01, -1.1D+00, -1.6D+00, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 6.265047 6 O s 43 -4.467231 2 C s
# 10 -4.408152 1 C s 28 -2.196638 1 C dyz
# 12 2.092718 1 C py 166 1.964447 6 O pz
# 165 1.868833 6 O py 134 1.854840 5 O s
# 181 1.609819 6 O dyz 13 1.581675 1 C pz
#
# Vector 156 Occ=0.000000D+00 E= 2.274722D+00
# MO Center= -5.4D-01, -2.8D-01, -1.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.840021 2 C s 39 4.989976 2 C s
# 134 -4.563689 5 O s 40 -3.530997 2 C px
# 138 -3.521131 5 O s 135 -2.972418 5 O px
# 109 -2.910641 4 Cl s 68 2.523767 3 C s
# 42 -2.133023 2 C pz 45 2.141355 2 C py
#
# Vector 157 Occ=0.000000D+00 E= 2.321890D+00
# MO Center= -1.7D-02, 1.4D+00, 6.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.886095 2 C s 72 -2.359490 3 C s
# 103 -1.983773 4 Cl px 134 -1.961875 5 O s
# 14 -1.880551 1 C s 100 1.749791 4 Cl px
# 244 -1.515867 13 H s 163 1.506666 6 O s
# 106 1.296931 4 Cl px 138 -1.210750 5 O s
#
# Vector 158 Occ=0.000000D+00 E= 2.333773D+00
# MO Center= -9.1D-02, -1.0D+00, -1.3D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 6.876681 6 O s 244 -6.885936 13 H s
# 164 -4.109500 6 O px 134 -3.236463 5 O s
# 250 -2.845383 13 H px 167 -2.239769 6 O s
# 234 2.064523 12 H s 245 1.932709 13 H s
# 168 1.578739 6 O px 15 -1.365931 1 C px
#
# Vector 159 Occ=0.000000D+00 E= 2.367580D+00
# MO Center= -7.6D-01, -1.0D-01, 3.0D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.391408 2 C s 234 6.182426 12 H s
# 134 -5.806599 5 O s 72 -5.056345 3 C s
# 136 -3.753966 5 O py 14 -3.546895 1 C s
# 39 -2.600099 2 C s 241 -2.495748 12 H py
# 244 2.130278 13 H s 163 -1.680190 6 O s
#
# Vector 160 Occ=0.000000D+00 E= 2.381505D+00
# MO Center= 3.0D-02, 1.4D+00, 6.3D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.220441 2 C s 39 -4.379558 2 C s
# 134 2.875488 5 O s 72 -2.475164 3 C s
# 14 -2.370031 1 C s 105 -1.967248 4 Cl pz
# 244 -1.706713 13 H s 102 1.644058 4 Cl pz
# 41 -1.620926 2 C py 108 1.308547 4 Cl pz
#
# Vector 161 Occ=0.000000D+00 E= 2.430440D+00
# MO Center= 1.0D-01, 1.7D+00, 8.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.806765 2 C s 39 5.384839 2 C s
# 14 -4.062349 1 C s 10 -3.257664 1 C s
# 68 -3.157696 3 C s 115 1.851957 4 Cl dxz
# 134 -1.489545 5 O s 121 -1.394053 4 Cl dxz
# 41 1.338548 2 C py 45 1.335920 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.447925D+00
# MO Center= -1.2D-01, 1.2D+00, 6.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.897587 2 C s 134 3.961941 5 O s
# 234 -3.373062 12 H s 68 -3.294681 3 C s
# 136 2.064696 5 O py 35 -1.792055 2 C s
# 71 1.503657 3 C pz 109 -1.477488 4 Cl s
# 241 1.376905 12 H py 163 1.301710 6 O s
#
# Vector 163 Occ=0.000000D+00 E= 2.464244D+00
# MO Center= -7.8D-03, 9.2D-01, 6.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 11.398351 2 C s 10 -4.049440 1 C s
# 68 -3.253921 3 C s 35 -3.007324 2 C s
# 43 2.920302 2 C s 138 -2.799752 5 O s
# 56 -2.536745 2 C dyy 58 -2.033160 2 C dzz
# 41 2.004052 2 C py 104 1.858316 4 Cl py
#
# Vector 164 Occ=0.000000D+00 E= 2.532795D+00
# MO Center= 8.8D-02, 1.4D+00, 9.2D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.376996 2 C s 14 -2.016448 1 C s
# 138 -1.685821 5 O s 114 -1.447986 4 Cl dxy
# 45 1.377568 2 C py 120 1.298161 4 Cl dxy
# 39 1.276662 2 C s 40 -1.152564 2 C px
# 215 -1.099748 10 H s 214 1.040546 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.613003D+00
# MO Center= 1.0D-01, 1.2D+00, 7.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.163307 2 C s 10 -2.831617 1 C s
# 41 2.141342 2 C py 35 -2.102432 2 C s
# 138 -1.936827 5 O s 68 -1.897573 3 C s
# 43 1.833234 2 C s 14 -1.659473 1 C s
# 56 -1.660988 2 C dyy 134 -1.590540 5 O s
#
# Vector 166 Occ=0.000000D+00 E= 2.635112D+00
# MO Center= 4.7D-02, -8.3D-01, -1.2D+00, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.349136 1 C s 43 -5.581407 2 C s
# 39 3.241976 2 C s 10 3.010941 1 C s
# 167 -2.653089 6 O s 163 2.459643 6 O s
# 184 1.970762 7 H s 72 1.896598 3 C s
# 93 1.814935 4 Cl s 45 -1.609270 2 C py
#
# Vector 167 Occ=0.000000D+00 E= 2.697539D+00
# MO Center= -5.9D-01, 6.5D-02, 1.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.921965 2 C s 39 -5.381468 2 C s
# 14 -5.353382 1 C s 72 -4.759766 3 C s
# 93 -4.395184 4 Cl s 68 3.406237 3 C s
# 138 -3.194237 5 O s 134 2.607568 5 O s
# 10 2.124502 1 C s 45 2.000526 2 C py
#
# Vector 168 Occ=0.000000D+00 E= 2.712230D+00
# MO Center= 4.0D-03, 6.1D-01, 5.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.650910 2 C s 72 -9.100115 3 C s
# 93 5.081753 4 Cl s 14 -4.900646 1 C s
# 68 -3.747826 3 C s 39 -2.817974 2 C s
# 45 2.563296 2 C py 70 -1.856336 3 C py
# 224 -1.451653 11 H s 124 -1.353524 4 Cl dzz
#
# Vector 169 Occ=0.000000D+00 E= 2.789647D+00
# MO Center= 4.3D-01, -3.2D-01, 6.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.148262 3 C s 214 3.003648 10 H s
# 10 2.619442 1 C s 68 -2.435981 3 C s
# 204 -2.435036 9 H s 138 -2.126072 5 O s
# 109 -1.911272 4 Cl s 42 1.776516 2 C pz
# 35 1.683532 2 C s 39 -1.584990 2 C s
#
# Vector 170 Occ=0.000000D+00 E= 2.818589D+00
# MO Center= 1.4D-01, -6.6D-02, 6.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.831039 11 H s 69 2.489638 3 C px
# 194 -1.861630 8 H s 214 -1.773832 10 H s
# 71 -1.554213 3 C pz 163 -1.276469 6 O s
# 232 -1.142895 11 H pz 244 -1.132929 13 H s
# 223 -1.121440 11 H s 134 -1.094876 5 O s
#
# Vector 171 Occ=0.000000D+00 E= 2.845370D+00
# MO Center= 9.1D-01, -5.5D-01, -5.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.706982 1 C s 43 -4.750824 2 C s
# 184 4.117685 7 H s 11 -2.371833 1 C px
# 41 -2.362481 2 C py 68 2.264321 3 C s
# 39 -2.117195 2 C s 204 -1.818495 9 H s
# 35 1.440230 2 C s 194 1.395956 8 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.941753D+00
# MO Center= 1.6D-01, -3.8D-01, -5.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.858992 2 C s 184 2.556605 7 H s
# 35 -2.423654 2 C s 134 -2.330476 5 O s
# 194 -2.053372 8 H s 72 -2.019426 3 C s
# 224 -1.988577 11 H s 244 -1.815150 13 H s
# 56 -1.618496 2 C dyy 11 -1.520639 1 C px
#
# Vector 173 Occ=0.000000D+00 E= 3.007499D+00
# MO Center= 2.4D-01, -9.1D-01, 2.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.958125 9 H s 41 4.434225 2 C py
# 14 2.893020 1 C s 39 2.595368 2 C s
# 134 -2.046666 5 O s 10 -1.839865 1 C s
# 56 -1.828204 2 C dyy 35 -1.698664 2 C s
# 72 1.332435 3 C s 163 1.277725 6 O s
#
# Vector 174 Occ=0.000000D+00 E= 3.048337D+00
# MO Center= 4.3D-01, -3.0D-01, -5.8D-03, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.072752 2 C s 14 -3.691545 1 C s
# 194 -3.614579 8 H s 68 -3.254925 3 C s
# 10 2.994851 1 C s 72 -2.834575 3 C s
# 214 2.662917 10 H s 163 -2.587459 6 O s
# 167 2.183888 6 O s 138 -1.956652 5 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.144665D+00
# MO Center= 3.0D-01, -5.6D-01, 4.2D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.334666 1 C s 204 -3.328976 9 H s
# 224 -3.256564 11 H s 41 -2.836564 2 C py
# 68 2.646177 3 C s 14 2.013541 1 C s
# 167 -2.022008 6 O s 134 -1.722802 5 O s
# 69 -1.696707 3 C px 72 -1.453261 3 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.193998D+00
# MO Center= 4.9D-02, -5.9D-01, 3.1D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.628562 2 C s 134 3.174711 5 O s
# 10 2.951345 1 C s 138 -2.907454 5 O s
# 163 -2.637268 6 O s 14 -2.486652 1 C s
# 68 2.459916 3 C s 214 -2.270161 10 H s
# 72 -1.766429 3 C s 39 -1.742188 2 C s
#
# Vector 177 Occ=0.000000D+00 E= 3.198921D+00
# MO Center= 4.1D-01, -8.1D-01, -6.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.951121 1 C s 163 5.325859 6 O s
# 43 -5.070408 2 C s 167 -4.154810 6 O s
# 39 2.843885 2 C s 45 -1.809786 2 C py
# 177 -1.731086 6 O dxx 245 1.586447 13 H s
# 180 -1.547160 6 O dyy 182 -1.524561 6 O dzz
#
# Vector 178 Occ=0.000000D+00 E= 3.260345D+00
# MO Center= 3.3D-01, -6.1D-01, -4.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.730527 6 O s 43 -3.753901 2 C s
# 14 3.482293 1 C s 167 -2.780897 6 O s
# 72 2.369265 3 C s 134 1.651280 5 O s
# 214 1.591658 10 H s 194 1.394955 8 H s
# 244 -1.297649 13 H s 204 1.258907 9 H s
#
# Vector 179 Occ=0.000000D+00 E= 3.308522D+00
# MO Center= -5.7D-01, -5.6D-01, -2.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 8.170442 5 O s 43 6.007706 2 C s
# 138 -5.347852 5 O s 14 -2.801665 1 C s
# 151 -2.145155 5 O dyy 153 -2.098435 5 O dzz
# 148 -2.034677 5 O dxx 45 2.007347 2 C py
# 184 1.857485 7 H s 10 -1.652145 1 C s
#
# Vector 180 Occ=0.000000D+00 E= 3.343496D+00
# MO Center= 4.4D-01, -1.2D-01, 4.2D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.643032 3 C s 72 2.827941 3 C s
# 39 -2.430541 2 C s 41 -2.250899 2 C py
# 163 -2.087853 6 O s 194 -1.982196 8 H s
# 42 -1.881489 2 C pz 70 -1.816184 3 C py
# 71 -1.768461 3 C pz 86 1.581763 3 C dyz
#
# Vector 181 Occ=0.000000D+00 E= 3.363823D+00
# MO Center= 4.1D-01, -1.1D-01, 6.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.962960 1 C s 163 -3.207142 6 O s
# 70 1.898710 3 C py 134 -1.900980 5 O s
# 214 1.838168 10 H s 72 1.775090 3 C s
# 104 1.639530 4 Cl py 42 1.609483 2 C pz
# 93 -1.581204 4 Cl s 43 -1.556431 2 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.399665D+00
# MO Center= 4.2D-01, -4.2D-01, -1.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 3.837845 6 O s 10 3.233418 1 C s
# 68 -2.707841 3 C s 43 -2.560486 2 C s
# 13 2.449575 1 C pz 64 2.257397 3 C s
# 39 -2.090444 2 C s 14 1.988003 1 C s
# 224 -1.995270 11 H s 42 1.763898 2 C pz
#
# Vector 183 Occ=0.000000D+00 E= 3.453938D+00
# MO Center= 4.1D-01, -4.6D-01, 3.6D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.344134 6 O s 43 -4.655966 2 C s
# 14 2.886010 1 C s 39 2.896773 2 C s
# 10 -2.372493 1 C s 72 2.069733 3 C s
# 184 -1.690140 7 H s 11 1.540225 1 C px
# 167 -1.495683 6 O s 42 -1.450309 2 C pz
#
# Vector 184 Occ=0.000000D+00 E= 3.486255D+00
# MO Center= 8.6D-02, -6.2D-01, 3.3D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 6.033183 5 O s 14 2.925534 1 C s
# 43 -2.723902 2 C s 40 2.363672 2 C px
# 163 2.155648 6 O s 39 -2.125607 2 C s
# 135 1.991716 5 O px 214 1.925333 10 H s
# 36 1.793620 2 C px 69 -1.447777 3 C px
#
# Vector 185 Occ=0.000000D+00 E= 3.502178D+00
# MO Center= 4.2D-01, -8.5D-02, 9.4D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 1.576846 3 C dxz 134 -1.446099 5 O s
# 86 -1.426528 3 C dyz 204 -1.229102 9 H s
# 41 -1.147780 2 C py 80 1.123570 3 C dyz
# 138 1.099757 5 O s 214 -1.069998 10 H s
# 43 -1.061110 2 C s 65 1.007478 3 C px
#
# Vector 186 Occ=0.000000D+00 E= 3.522390D+00
# MO Center= 4.0D-01, -4.3D-01, -2.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.909694 2 C s 134 -3.417925 5 O s
# 72 -3.203532 3 C s 68 2.579125 3 C s
# 224 -2.366898 11 H s 14 -1.929446 1 C s
# 10 -1.913469 1 C s 40 -1.586817 2 C px
# 42 -1.569579 2 C pz 11 1.551258 1 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.531088D+00
# MO Center= 4.1D-01, -2.2D-01, 5.8D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.811864 1 C s 72 -2.971100 3 C s
# 204 2.686079 9 H s 214 2.304858 10 H s
# 35 -2.041629 2 C s 68 1.675857 3 C s
# 64 -1.571642 3 C s 83 1.568734 3 C dxy
# 69 -1.517790 3 C px 134 1.511108 5 O s
#
# Vector 188 Occ=0.000000D+00 E= 3.569700D+00
# MO Center= 4.1D-01, -5.5D-01, -3.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.600181 2 C s 163 -3.516008 6 O s
# 13 -2.434618 1 C pz 184 2.414469 7 H s
# 194 -2.233412 8 H s 224 -2.179878 11 H s
# 72 -2.066226 3 C s 45 2.038139 2 C py
# 14 -1.808046 1 C s 7 -1.656040 1 C px
#
# Vector 189 Occ=0.000000D+00 E= 3.589647D+00
# MO Center= 5.2D-01, -5.1D-01, -3.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.156435 3 C s 194 2.679394 8 H s
# 12 -2.208390 1 C py 41 2.052646 2 C py
# 43 -2.017003 2 C s 8 -1.733925 1 C py
# 25 1.716247 1 C dxy 39 1.587228 2 C s
# 109 -1.594424 4 Cl s 138 -1.401509 5 O s
#
# Vector 190 Occ=0.000000D+00 E= 3.616863D+00
# MO Center= 3.1D-01, -4.4D-01, 1.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.287039 2 C dxz 214 2.125922 10 H s
# 68 -2.028313 3 C s 42 1.794653 2 C pz
# 184 -1.718294 7 H s 71 1.536452 3 C pz
# 39 -1.504338 2 C s 10 1.496261 1 C s
# 69 -1.425306 3 C px 86 -1.360499 3 C dyz
#
# Vector 191 Occ=0.000000D+00 E= 3.651292D+00
# MO Center= 2.3D-01, -6.2D-01, -1.9D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.032042 2 C s 10 -5.134988 1 C s
# 14 -4.049603 1 C s 43 3.446552 2 C s
# 6 2.716060 1 C s 41 2.598105 2 C py
# 55 2.124994 2 C dxz 194 -2.098381 8 H s
# 28 -2.081853 1 C dyz 214 2.036750 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.664791D+00
# MO Center= 3.8D-01, -6.2D-01, -5.1D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -5.140666 2 C s 10 4.945435 1 C s
# 43 -3.175212 2 C s 11 -1.916565 1 C px
# 13 1.839279 1 C pz 72 1.712044 3 C s
# 7 -1.598516 1 C px 55 1.563619 2 C dxz
# 68 1.528417 3 C s 57 -1.500606 2 C dyz
#
# Vector 193 Occ=0.000000D+00 E= 3.679335D+00
# MO Center= 5.4D-02, -8.2D-01, 2.4D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.586590 2 C s 134 -2.568404 5 O s
# 6 2.168923 1 C s 184 -2.124814 7 H s
# 194 -2.004131 8 H s 57 1.910381 2 C dyz
# 58 -1.874625 2 C dzz 24 1.812348 1 C dxx
# 54 1.805755 2 C dxy 41 1.779383 2 C py
#
# Vector 194 Occ=0.000000D+00 E= 3.684105D+00
# MO Center= 5.5D-01, -4.1D-01, -1.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.035389 1 C s 43 -3.637928 2 C s
# 68 3.641382 3 C s 39 -1.949388 2 C s
# 57 -1.697585 2 C dyz 163 1.579915 6 O s
# 167 -1.467019 6 O s 134 -1.346716 5 O s
# 71 -1.328733 3 C pz 29 -1.265929 1 C dzz
#
# Vector 195 Occ=0.000000D+00 E= 3.704944D+00
# MO Center= 2.9D-01, -6.1D-01, -5.7D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 194 1.954784 8 H s 214 1.896081 10 H s
# 224 -1.796541 11 H s 57 1.691248 2 C dyz
# 54 -1.613612 2 C dxy 26 -1.601081 1 C dxz
# 84 -1.578473 3 C dxz 65 -1.491505 3 C px
# 11 -1.428222 1 C px 10 1.360177 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.753423D+00
# MO Center= 1.7D-01, -5.5D-01, 1.8D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.655060 2 C s 204 4.154701 9 H s
# 56 -4.046297 2 C dyy 134 -3.347532 5 O s
# 35 -2.960792 2 C s 184 2.823602 7 H s
# 24 -2.076099 1 C dxx 40 -1.741267 2 C px
# 43 1.735827 2 C s 41 1.718832 2 C py
#
# Vector 197 Occ=0.000000D+00 E= 3.819475D+00
# MO Center= -2.9D-02, -4.2D-01, -5.7D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.436165 2 C s 58 -1.834655 2 C dzz
# 25 1.597211 1 C dxy 83 1.375642 3 C dxy
# 37 -1.276270 2 C py 35 -1.254819 2 C s
# 57 -1.200309 2 C dyz 224 -1.164474 11 H s
# 14 1.145268 1 C s 214 1.150168 10 H s
#
# Vector 198 Occ=0.000000D+00 E= 3.865715D+00
# MO Center= -5.3D-01, -1.4D+00, -1.4D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.670895 2 C s 39 4.214159 2 C s
# 14 -2.890296 1 C s 10 -1.919648 1 C s
# 109 -1.308189 4 Cl s 42 -1.190571 2 C pz
# 17 -0.988791 1 C pz 54 -0.957712 2 C dxy
# 248 -0.945458 13 H py 35 -0.830366 2 C s
#
# Vector 199 Occ=0.000000D+00 E= 3.894022D+00
# MO Center= -5.9D-01, -2.2D-01, 1.2D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.819990 3 C s 68 2.802823 3 C s
# 14 -1.934864 1 C s 43 -1.799700 2 C s
# 10 -1.487618 1 C s 64 -1.047853 3 C s
# 54 1.020740 2 C dxy 204 1.018006 9 H s
# 57 0.867902 2 C dyz 71 -0.854093 3 C pz
#
# Vector 200 Occ=0.000000D+00 E= 3.914038D+00
# MO Center= 4.1D-01, -4.3D-01, 1.7D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.521111 2 C s 14 -3.097565 1 C s
# 72 -2.419396 3 C s 39 1.805731 2 C s
# 134 -1.502056 5 O s 68 -1.417873 3 C s
# 205 -0.852480 9 H s 224 0.725012 11 H s
# 163 0.683419 6 O s 69 0.676106 3 C px
#
# Vector 201 Occ=0.000000D+00 E= 3.955061D+00
# MO Center= 5.3D-01, -1.5D-01, 1.3D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.233054 2 C s 72 -1.658788 3 C s
# 69 -1.545065 3 C px 39 1.112820 2 C s
# 138 -1.113545 5 O s 41 -1.068199 2 C py
# 215 0.955110 10 H s 204 -0.891493 9 H s
# 14 -0.855438 1 C s 214 0.844971 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.997270D+00
# MO Center= 8.1D-01, -3.5D-01, -6.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.667491 2 C s 39 1.699945 2 C s
# 72 -1.452424 3 C s 163 1.071062 6 O s
# 45 1.065528 2 C py 188 0.821916 7 H py
# 191 -0.804067 7 H py 93 -0.795877 4 Cl s
# 109 -0.787490 4 Cl s 35 -0.759500 2 C s
#
# Vector 203 Occ=0.000000D+00 E= 4.017545D+00
# MO Center= 8.4D-01, -4.7D-01, -2.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.520330 2 C s 14 -1.074110 1 C s
# 41 -0.941901 2 C py 204 -0.864393 9 H s
# 93 -0.839616 4 Cl s 13 0.804640 1 C pz
# 205 -0.734445 9 H s 189 0.716543 7 H pz
# 167 0.712762 6 O s 68 0.690521 3 C s
#
# Vector 204 Occ=0.000000D+00 E= 4.043228D+00
# MO Center= -3.1D-02, -4.7D-01, 5.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.025263 2 C s 72 -5.086295 3 C s
# 14 -2.481484 1 C s 134 -2.102048 5 O s
# 40 -1.617664 2 C px 41 -1.493458 2 C py
# 109 1.414834 4 Cl s 71 -1.222591 3 C pz
# 135 -1.175499 5 O px 93 -1.087689 4 Cl s
#
# Vector 205 Occ=0.000000D+00 E= 4.073967D+00
# MO Center= 1.5D-02, -8.2D-01, 1.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.058109 3 C s 39 3.010995 2 C s
# 10 -2.674243 1 C s 43 2.159623 2 C s
# 11 1.286338 1 C px 42 -1.265809 2 C pz
# 40 1.154905 2 C px 68 -1.081292 3 C s
# 35 -0.962089 2 C s 184 -0.906781 7 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.095944D+00
# MO Center= 2.5D-01, -4.3D-01, 3.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.134107 1 C s 68 1.287052 3 C s
# 70 -1.166205 3 C py 42 -0.941768 2 C pz
# 43 -0.941776 2 C s 93 0.851096 4 Cl s
# 36 0.802238 2 C px 39 -0.758745 2 C s
# 167 -0.659585 6 O s 224 -0.642198 11 H s
#
# Vector 207 Occ=0.000000D+00 E= 4.129342D+00
# MO Center= -1.9D-01, -1.0D+00, -6.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.901200 1 C s 10 1.698811 1 C s
# 72 -1.458726 3 C s 184 1.316139 7 H s
# 163 -1.142764 6 O s 194 -1.052475 8 H s
# 46 0.982483 2 C pz 12 0.849813 1 C py
# 43 -0.837674 2 C s 24 -0.822649 1 C dxx
#
# Vector 208 Occ=0.000000D+00 E= 4.162166D+00
# MO Center= 4.4D-01, -4.1D-01, 5.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.118668 3 C s 71 -1.938227 3 C pz
# 14 1.530485 1 C s 72 -1.525806 3 C s
# 64 -1.492779 3 C s 93 -1.417820 4 Cl s
# 134 1.376634 5 O s 42 -1.294864 2 C pz
# 82 -1.202865 3 C dxx 39 -1.102315 2 C s
#
# Vector 209 Occ=0.000000D+00 E= 4.198712D+00
# MO Center= -4.2D-02, -4.3D-01, -7.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.601119 1 C s 39 -2.606916 2 C s
# 68 2.355373 3 C s 14 2.192081 1 C s
# 43 -1.991132 2 C s 11 -1.626621 1 C px
# 41 -1.570398 2 C py 72 1.436566 3 C s
# 204 -1.379412 9 H s 235 1.341575 12 H s
#
# Vector 210 Occ=0.000000D+00 E= 4.200303D+00
# MO Center= 2.0D-01, -5.8D-01, -6.0D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.608237 1 C s 163 -1.480030 6 O s
# 235 -1.322522 12 H s 13 -1.294484 1 C pz
# 43 1.279282 2 C s 11 -1.194455 1 C px
# 109 1.108034 4 Cl s 42 1.015373 2 C pz
# 12 -1.002125 1 C py 39 -0.953844 2 C s
#
# Vector 211 Occ=0.000000D+00 E= 4.223746D+00
# MO Center= 1.9D-01, -6.5D-01, 8.0D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.333993 3 C s 68 2.216626 3 C s
# 39 -1.886761 2 C s 14 -1.556863 1 C s
# 42 1.410430 2 C pz 163 1.102002 6 O s
# 245 -1.076170 13 H s 204 -1.026303 9 H s
# 41 -0.956994 2 C py 67 0.891491 3 C pz
#
# Vector 212 Occ=0.000000D+00 E= 4.227961D+00
# MO Center= 1.4D-01, -8.0D-01, -7.4D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.828548 3 C s 68 2.161429 3 C s
# 14 -1.968583 1 C s 109 -1.819521 4 Cl s
# 12 -1.550468 1 C py 245 1.513318 13 H s
# 163 -1.326315 6 O s 43 -1.196384 2 C s
# 13 -1.107273 1 C pz 41 1.066454 2 C py
#
# Vector 213 Occ=0.000000D+00 E= 4.257738D+00
# MO Center= -6.3D-01, -8.0D-01, -6.8D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.720658 2 C s 134 -3.564709 5 O s
# 43 -2.916526 2 C s 14 1.848570 1 C s
# 40 -1.576204 2 C px 93 1.328329 4 Cl s
# 204 1.321833 9 H s 72 1.263390 3 C s
# 10 -1.208421 1 C s 41 1.134104 2 C py
#
# Vector 214 Occ=0.000000D+00 E= 4.289492D+00
# MO Center= 9.4D-02, -6.0D-02, -6.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.196814 2 C s 39 5.275327 2 C s
# 41 3.585555 2 C py 14 -2.729773 1 C s
# 35 -2.566642 2 C s 68 -2.289006 3 C s
# 204 2.208853 9 H s 45 2.021486 2 C py
# 56 -1.966940 2 C dyy 72 -1.759395 3 C s
#
# Vector 215 Occ=0.000000D+00 E= 4.340505D+00
# MO Center= -7.1D-02, -1.1D+00, -3.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 1.870539 2 C pz 68 -1.862806 3 C s
# 43 -1.832323 2 C s 39 -1.803234 2 C s
# 72 -1.728765 3 C s 14 1.711773 1 C s
# 184 -1.568668 7 H s 235 1.315274 12 H s
# 6 1.261337 1 C s 41 1.126043 2 C py
#
# Vector 216 Occ=0.000000D+00 E= 4.570165D+00
# MO Center= 2.6D-01, 8.7D-01, 6.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 9.928599 4 Cl s 92 5.150334 4 Cl s
# 72 4.500214 3 C s 109 -4.130348 4 Cl s
# 119 -3.689295 4 Cl dxx 122 -3.701422 4 Cl dyy
# 124 -3.644580 4 Cl dzz 91 -3.012529 4 Cl s
# 118 -2.583680 4 Cl dzz 113 -2.566267 4 Cl dxx
#
# Vector 217 Occ=0.000000D+00 E= 4.606306D+00
# MO Center= 3.9D-01, 3.5D-01, 5.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 7.855167 4 Cl s 92 3.837730 4 Cl s
# 124 -2.907510 4 Cl dzz 119 -2.849592 4 Cl dxx
# 122 -2.666344 4 Cl dyy 68 -2.542496 3 C s
# 43 -2.343290 2 C s 91 -2.302023 4 Cl s
# 116 -2.020028 4 Cl dyy 113 -1.954533 4 Cl dxx
#
# Vector 218 Occ=0.000000D+00 E= 4.784846D+00
# MO Center= 6.2D-01, -3.7D-01, 6.1D-03, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.571257 3 C s 14 -2.578768 1 C s
# 38 -1.430415 2 C pz 109 -1.410438 4 Cl s
# 43 -1.338017 2 C s 42 -1.078408 2 C pz
# 215 -0.918318 10 H s 67 -0.905351 3 C pz
# 6 -0.890753 1 C s 24 -0.873140 1 C dxx
#
# Vector 219 Occ=0.000000D+00 E= 4.944064D+00
# MO Center= 1.6D-01, -1.1D+00, 3.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.634152 2 C s 72 -2.849109 3 C s
# 39 -1.810581 2 C s 14 -1.597917 1 C s
# 205 -1.425192 9 H s 37 1.229334 2 C py
# 10 1.135161 1 C s 45 -1.109127 2 C py
# 68 1.111868 3 C s 206 -1.094751 9 H s
#
# Vector 220 Occ=0.000000D+00 E= 5.017022D+00
# MO Center= 5.1D-01, -1.9D-01, 7.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.235734 2 C s 65 -1.062476 3 C px
# 224 -0.896271 11 H s 10 0.800653 1 C s
# 39 -0.803956 2 C s 78 -0.747670 3 C dxz
# 217 -0.737608 10 H px 214 0.716998 10 H s
# 229 0.695114 11 H pz 184 -0.661003 7 H s
#
# Vector 221 Occ=0.000000D+00 E= 5.088134D+00
# MO Center= 7.2D-01, -4.2D-01, -6.8D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.194582 2 C s 14 -1.542019 1 C s
# 134 -1.057393 5 O s 7 -1.035987 1 C px
# 194 -0.935936 8 H s 45 0.903434 2 C py
# 184 0.877816 7 H s 8 0.815356 1 C py
# 187 -0.757692 7 H px 65 -0.745839 3 C px
#
# Vector 222 Occ=0.000000D+00 E= 5.110504D+00
# MO Center= 2.7D-01, -1.4D+00, -1.7D+00, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.884745 2 C s 72 -1.447151 3 C s
# 161 -1.184778 6 O py 196 -1.165696 8 H s
# 44 1.043776 2 C px 46 1.006058 2 C pz
# 157 0.941084 6 O py 15 -0.911875 1 C px
# 162 0.910803 6 O pz 16 0.841885 1 C py
#
# Vector 223 Occ=0.000000D+00 E= 5.196142D+00
# MO Center= -1.2D+00, -7.1D-01, -1.2D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.555651 3 C s 133 -1.557556 5 O pz
# 129 1.181088 5 O pz 137 1.176062 5 O pz
# 46 1.128758 2 C pz 14 1.044586 1 C s
# 109 -0.895901 4 Cl s 39 -0.846871 2 C s
# 186 -0.821567 7 H s 163 -0.805524 6 O s
#
# Vector 224 Occ=0.000000D+00 E= 5.572095D+00
# MO Center= -1.1D+00, -7.5D-01, -4.5D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.515842 2 C s 134 -1.655564 5 O s
# 131 1.577985 5 O px 35 -1.314458 2 C s
# 53 -1.157653 2 C dxx 127 -1.077895 5 O px
# 36 0.868766 2 C px 135 -0.811966 5 O px
# 148 0.806468 5 O dxx 68 -0.779869 3 C s
#
# Vector 225 Occ=0.000000D+00 E= 5.604870D+00
# MO Center= 1.8D-01, -1.3D+00, -1.7D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.625380 1 C s 39 -2.309236 2 C s
# 162 1.337144 6 O pz 6 -1.021787 1 C s
# 161 0.981280 6 O py 158 -0.926416 6 O pz
# 68 0.844005 3 C s 8 0.813156 1 C py
# 25 -0.741671 1 C dxy 163 -0.742952 6 O s
#
# Vector 226 Occ=0.000000D+00 E= 5.959340D+00
# MO Center= -1.0D+00, -7.8D-01, -5.2D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.637437 2 C s 39 -2.217664 2 C s
# 72 -2.003509 3 C s 132 -1.560426 5 O py
# 41 -1.465333 2 C py 204 -1.280218 9 H s
# 151 -1.192871 5 O dyy 134 1.178934 5 O s
# 234 1.184211 12 H s 56 1.048888 2 C dyy
#
# Vector 227 Occ=0.000000D+00 E= 5.981922D+00
# MO Center= -3.6D-01, -1.3D+00, -1.5D+00, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.998055 2 C s 160 -1.654033 6 O px
# 244 -1.440364 13 H s 43 1.271466 2 C s
# 72 -1.167814 3 C s 177 1.076350 6 O dxx
# 156 1.006837 6 O px 234 -1.010394 12 H s
# 184 0.921541 7 H s 132 0.908442 5 O py
#
# Vector 228 Occ=0.000000D+00 E= 6.913773D+00
# MO Center= -6.1D-01, -1.2D+00, -1.0D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.671307 2 C s 14 -2.110862 1 C s
# 146 1.328487 5 O dyz 10 -1.177873 1 C s
# 172 -0.996801 6 O dxy 152 -0.824794 5 O dyz
# 173 0.783238 6 O dxz 41 0.757606 2 C py
# 45 0.758491 2 C py 72 -0.648574 3 C s
#
# Vector 229 Occ=0.000000D+00 E= 6.957469D+00
# MO Center= -6.0D-01, -1.2D+00, -1.1D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.385934 2 C s 146 1.340481 5 O dyz
# 72 -1.195680 3 C s 39 1.168170 2 C s
# 172 1.101406 6 O dxy 152 -0.863512 5 O dyz
# 173 -0.775061 6 O dxz 10 -0.754338 1 C s
# 178 -0.698187 6 O dxy 179 0.487966 6 O dxz
#
# Vector 230 Occ=0.000000D+00 E= 7.035748D+00
# MO Center= -9.6D-01, -9.7D-01, -5.8D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.853821 1 C s 144 -1.574605 5 O dxz
# 68 -1.209406 3 C s 150 1.111665 5 O dxz
# 55 0.662116 2 C dxz 43 0.643629 2 C s
# 72 -0.623550 3 C s 175 -0.609386 6 O dyz
# 39 -0.569092 2 C s 24 -0.535786 1 C dxx
#
# Vector 231 Occ=0.000000D+00 E= 7.049433D+00
# MO Center= -2.0D-01, -1.4D+00, -1.6D+00, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 1.033625 5 O s 39 -0.901007 2 C s
# 14 -0.875253 1 C s 42 0.844724 2 C pz
# 174 0.820275 6 O dyy 176 -0.800186 6 O dzz
# 143 -0.678191 5 O dxy 68 -0.573973 3 C s
# 182 0.562728 6 O dzz 173 -0.548731 6 O dxz
#
# Vector 232 Occ=0.000000D+00 E= 7.130588D+00
# MO Center= -1.1D+00, -9.0D-01, -4.0D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.895703 2 C s 134 1.511505 5 O s
# 143 -1.480853 5 O dxy 43 -1.267245 2 C s
# 10 -1.250523 1 C s 234 -1.165739 12 H s
# 149 1.130179 5 O dxy 136 1.108958 5 O py
# 35 -0.906115 2 C s 54 0.833703 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.194626D+00
# MO Center= -4.7D-01, -1.2D+00, -1.2D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.330722 2 C s 14 2.159223 1 C s
# 163 -1.687079 6 O s 173 -1.194532 6 O dxz
# 144 -1.118739 5 O dxz 134 1.003492 5 O s
# 179 0.940438 6 O dxz 150 0.882418 5 O dxz
# 244 0.841969 13 H s 164 0.764647 6 O px
#
# Vector 234 Occ=0.000000D+00 E= 7.261041D+00
# MO Center= 1.5D-01, -1.6D+00, -2.0D+00, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.273371 6 O s 175 -1.485022 6 O dyz
# 39 1.459500 2 C s 181 1.344519 6 O dyz
# 244 -1.284627 13 H s 6 -1.191191 1 C s
# 166 1.114321 6 O pz 10 -1.103920 1 C s
# 43 -1.091364 2 C s 172 -1.002879 6 O dxy
#
# Vector 235 Occ=0.000000D+00 E= 7.286159D+00
# MO Center= -1.2D+00, -8.6D-01, -3.3D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.464174 5 O s 43 -2.137523 2 C s
# 234 -1.537410 12 H s 135 1.332780 5 O px
# 163 1.309787 6 O s 35 -1.277412 2 C s
# 40 1.224768 2 C px 10 -1.150253 1 C s
# 153 -1.154497 5 O dzz 68 -1.033386 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.480819D+00
# MO Center= -1.1D+00, -9.3D-01, -4.4D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.495156 2 C s 138 -1.775659 5 O s
# 234 -1.569955 12 H s 39 1.491183 2 C s
# 135 -1.444791 5 O px 136 1.254221 5 O py
# 40 -1.159447 2 C px 151 1.109961 5 O dyy
# 10 1.047872 1 C s 109 -0.994116 4 Cl s
#
# Vector 237 Occ=0.000000D+00 E= 7.487841D+00
# MO Center= -1.3D-01, -1.4D+00, -1.7D+00, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.451249 2 C s 244 1.811794 13 H s
# 164 1.575820 6 O px 14 -1.525297 1 C s
# 72 -1.287563 3 C s 10 -1.050365 1 C s
# 45 0.978922 2 C py 177 -0.961703 6 O dxx
# 171 0.942240 6 O dxx 167 0.891471 6 O s
#
# Vector 238 Occ=0.000000D+00 E= 8.757445D+00
# MO Center= 4.7D-01, 7.8D-02, 1.2D+00, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.269618 3 C s 64 5.982097 3 C s
# 76 -3.144253 3 C dxx 79 -3.138307 3 C dyy
# 81 -3.129390 3 C dzz 82 -2.784771 3 C dxx
# 87 -2.776192 3 C dzz 85 -2.738550 3 C dyy
# 72 2.088239 3 C s 43 -1.953301 2 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.838056D+00
# MO Center= 3.4D-01, -7.2D-01, -4.7D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.609925 1 C s 39 -7.616244 2 C s
# 6 3.755272 1 C s 35 -3.568106 2 C s
# 68 2.565587 3 C s 56 2.350267 2 C dyy
# 27 -2.333928 1 C dyy 18 -2.279722 1 C dxx
# 21 -2.289341 1 C dyy 24 -2.279273 1 C dxx
#
# Vector 240 Occ=0.000000D+00 E= 8.852536D+00
# MO Center= 3.0D-01, -7.4D-01, -4.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.001196 2 C s 43 -4.835402 2 C s
# 10 4.713711 1 C s 14 4.296162 1 C s
# 6 4.274565 1 C s 35 3.827614 2 C s
# 56 -2.618021 2 C dyy 58 -2.447438 2 C dzz
# 47 -2.387678 2 C dxx 52 -2.394680 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434227D+01
# MO Center= 1.1D-01, 1.8D+00, 8.9D-01, r^2= 3.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.466215 4 Cl s 92 4.852592 4 Cl s
# 90 -3.142927 4 Cl s 113 -2.642287 4 Cl dxx
# 116 -2.650229 4 Cl dyy 118 -2.642138 4 Cl dzz
# 119 -2.137277 4 Cl dxx 124 -2.137319 4 Cl dzz
# 122 -2.102003 4 Cl dyy 109 -1.731652 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776729D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 5.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.728429 6 O s 163 6.263694 6 O s
# 43 -6.212458 2 C s 14 5.377583 1 C s
# 171 -3.304105 6 O dxx 174 -3.318666 6 O dyy
# 176 -3.316313 6 O dzz 167 -3.134383 6 O s
# 182 -2.736069 6 O dzz 180 -2.721378 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.782230D+01
# MO Center= -1.4D+00, -7.5D-01, -1.7D-03, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.643888 5 O s 134 6.656562 5 O s
# 43 5.032011 2 C s 138 -3.891440 5 O s
# 142 -3.317577 5 O dxx 145 -3.312158 5 O dyy
# 147 -3.325820 5 O dzz 148 -2.815202 5 O dxx
# 153 -2.795961 5 O dzz 151 -2.770428 5 O dyy
#
# Vector 244 Occ=0.000000D+00 E= 2.602786D+01
# MO Center= 1.1D-01, 1.8D+00, 9.0D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.271767 4 Cl px 94 3.246578 4 Cl px
# 100 -2.340496 4 Cl px 103 1.290648 4 Cl px
# 99 -1.051843 4 Cl pz 96 -1.043750 4 Cl pz
# 102 0.752740 4 Cl pz 106 -0.624328 4 Cl px
# 72 0.463916 3 C s 43 -0.444221 2 C s
#
# Vector 245 Occ=0.000000D+00 E= 2.618504D+01
# MO Center= 1.1D-01, 1.8D+00, 8.9D-01, r^2= 5.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.226492 2 C s 99 -3.297710 4 Cl pz
# 96 -3.276959 4 Cl pz 39 -2.374264 2 C s
# 102 2.386097 4 Cl pz 72 -2.003316 3 C s
# 14 -1.634000 1 C s 105 -1.360771 4 Cl pz
# 97 -1.005848 4 Cl px 94 -0.999597 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.725446D+01
# MO Center= 1.2D-01, 1.8D+00, 9.0D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.532158 4 Cl py 98 3.519403 4 Cl py
# 101 -2.778476 4 Cl py 104 2.094511 4 Cl py
# 39 2.043975 2 C s 68 1.716150 3 C s
# 93 -1.201307 4 Cl s 70 0.938394 3 C py
# 92 0.775805 4 Cl s 134 -0.765987 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504079D+01
# MO Center= 4.1D-01, -2.7D-02, 1.1D+00, r^2= 9.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.749483 3 C s 64 5.114620 3 C s
# 39 4.283431 2 C s 60 -4.220972 3 C s
# 43 -4.091773 2 C s 14 3.132234 1 C s
# 85 -2.909991 3 C dyy 87 -2.763751 3 C dzz
# 72 2.728959 3 C s 82 -2.733648 3 C dxx
#
# Vector 248 Occ=0.000000D+00 E= 3.551239D+01
# MO Center= 5.1D-01, -6.3D-01, -6.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.051252 1 C s 39 7.171398 2 C s
# 6 4.688193 1 C s 2 -3.836066 1 C s
# 68 -3.822316 3 C s 14 3.616624 1 C s
# 43 -3.535118 2 C s 24 -2.634840 1 C dxx
# 29 -2.631186 1 C dzz 27 -2.451355 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.585101D+01
# MO Center= 2.1D-01, -7.3D-01, -1.3D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.468792 2 C s 10 -7.093608 1 C s
# 68 -3.859477 3 C s 35 3.765491 2 C s
# 31 -3.737385 2 C s 56 -3.002352 2 C dyy
# 53 -2.880254 2 C dxx 58 -2.810423 2 C dzz
# 2 2.463855 1 C s 50 -2.316624 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.729627D+01
# MO Center= 1.5D-01, -1.6D+00, -2.0D+00, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 6.113256 6 O s 43 -5.475945 2 C s
# 14 5.281715 1 C s 159 5.261842 6 O s
# 155 -4.280470 6 O s 167 -3.347365 6 O s
# 154 2.670760 6 O s 180 -2.434244 6 O dyy
# 182 -2.442845 6 O dzz 72 2.414610 3 C s
#
# Vector 251 Occ=0.000000D+00 E= 6.771590D+01
# MO Center= -1.4D+00, -7.7D-01, -6.7D-02, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.081065 2 C s 134 6.732059 5 O s
# 130 5.212552 5 O s 138 -4.350901 5 O s
# 126 -4.314754 5 O s 14 -3.744796 1 C s
# 125 2.678210 5 O s 148 -2.578002 5 O dxx
# 151 -2.539398 5 O dyy 153 -2.543952 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211153D+02
# MO Center= 1.1D-01, 1.8D+00, 9.0D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979160 4 Cl s 90 -1.766829 4 Cl s
# 88 -1.555307 4 Cl s 93 1.226888 4 Cl s
# 92 1.084509 4 Cl s 91 0.775298 4 Cl s
# 113 -0.624803 4 Cl dxx 116 -0.626290 4 Cl dyy
# 118 -0.624758 4 Cl dzz 119 -0.474895 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.02252060 y = 0.09529505 z = 0.02334638
#
# moments of inertia (a.u.)
# ------------------
# 1191.705752235248 -50.191096906675 14.741552505181
# -50.191096906675 715.329994670503 -431.087753215051
# 14.741552505181 -431.087753215051 841.352235859069
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.243042 0.121521 0.121521 -0.000000
# 1 0 1 0 0.179454 0.089727 0.089727 0.000000
# 1 0 0 1 0.718964 0.359482 0.359482 -0.000000
#
# 2 2 0 0 -32.036708 -69.611638 -69.611638 107.186568
# 2 1 1 0 -1.119424 -12.450135 -12.450135 23.780846
# 2 1 0 1 2.630601 3.998292 3.998292 -5.365984
# 2 0 2 0 -36.101402 -186.422015 -186.422015 336.742628
# 2 0 1 1 -4.046650 -110.464264 -110.464264 216.881877
# 2 0 0 2 -35.194763 -163.214872 -163.214872 291.234980
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.273352 -1.191951 -2.185826 0.006025 0.006312 0.006746
# 2 C -0.032089 -1.599376 0.365398 0.002185 -0.011009 0.003927
# 3 C 0.871464 0.197206 2.438730 -0.002948 0.017899 -0.007855
# 4 Cl 0.202105 3.419661 1.692062 0.001619 -0.012363 0.001759
# 5 O -2.716974 -1.397232 0.003818 -0.001872 -0.007941 -0.001470
# 6 O 0.364640 -3.023398 -3.948657 0.007464 0.003963 -0.004491
# 7 H 3.322911 -1.404923 -2.026692 0.002513 0.001245 0.000978
# 8 H 0.847446 0.666878 -2.983725 -0.002880 -0.003243 -0.007513
# 9 H 0.304395 -3.549705 0.975742 0.000253 -0.003546 -0.000317
# 10 H 2.907947 0.026015 2.748626 0.004087 -0.001241 0.001597
# 11 H -0.114689 -0.201942 4.211066 -0.002468 -0.000634 0.004368
# 12 H -3.104160 0.400975 -0.181696 -0.001710 0.011790 -0.000944
# 13 H -1.457321 -3.141770 -3.659472 -0.012269 -0.001230 0.003213
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 99.09 |
# ----------------------------------------
# | WALL | 0.12 | 99.07 |
# ----------------------------------------
#
#@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
#@ ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 0 -729.29997297 0.0D+00 0.01267 0.00331 0.00000 0.00000 419.3
#
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.53178 0.00232
# 2 Stretch 1 6 1.42854 0.00060
# 3 Stretch 1 7 1.09367 0.00244
# 4 Stretch 1 8 1.09391 0.00058
# 5 Stretch 2 3 1.52847 0.00227
# 6 Stretch 2 5 1.43759 0.00415
# 7 Stretch 2 9 1.09599 0.00329
# 8 Stretch 3 4 1.78591 -0.01252
# 9 Stretch 3 10 1.09382 0.00437
# 10 Stretch 3 11 1.09387 0.00505
# 11 Stretch 5 12 0.97832 0.01192
# 12 Stretch 6 13 0.97822 0.01267
# 13 Bend 1 2 3 113.83030 -0.00095
# 14 Bend 1 2 5 108.53790 -0.00083
# 15 Bend 1 2 9 108.60275 0.00055
# 16 Bend 1 6 13 105.84649 -0.00060
# 17 Bend 2 1 6 109.16197 -0.00251
# 18 Bend 2 1 7 111.39972 0.00033
# 19 Bend 2 1 8 111.95247 0.00311
# 20 Bend 2 3 4 111.90404 -0.00172
# 21 Bend 2 3 10 111.36470 0.00040
# 22 Bend 2 3 11 110.24947 0.00033
# 23 Bend 2 5 12 107.02044 -0.00082
# 24 Bend 3 2 5 111.00325 -0.00013
# 25 Bend 3 2 9 108.86669 0.00096
# 26 Bend 4 3 10 107.91792 0.00088
# 27 Bend 4 3 11 106.22714 0.00042
# 28 Bend 5 2 9 105.65581 0.00053
# 29 Bend 6 1 7 108.31195 0.00209
# 30 Bend 6 1 8 106.77667 -0.00277
# 31 Bend 7 1 8 109.06863 -0.00039
# 32 Bend 10 3 11 108.99471 -0.00028
# 33 Torsion 1 2 3 4 62.59304 -0.00082
# 34 Torsion 1 2 3 10 -58.29403 -0.00103
# 35 Torsion 1 2 3 11 -179.41414 -0.00116
# 36 Torsion 1 2 5 12 -75.69798 0.00075
# 37 Torsion 2 1 6 13 41.45775 -0.00019
# 38 Torsion 3 2 1 6 177.76470 0.00210
# 39 Torsion 3 2 1 7 58.19856 0.00093
# 40 Torsion 3 2 1 8 -64.23208 -0.00105
# 41 Torsion 3 2 5 12 50.11991 -0.00115
# 42 Torsion 4 3 2 5 -60.21826 0.00109
# 43 Torsion 4 3 2 9 -176.11015 -0.00006
# 44 Torsion 5 2 1 6 -58.08407 0.00062
# 45 Torsion 5 2 1 7 -177.65021 -0.00055
# 46 Torsion 5 2 1 8 59.91915 -0.00253
# 47 Torsion 5 2 3 10 178.89467 0.00088
# 48 Torsion 5 2 3 11 57.77456 0.00074
# 49 Torsion 6 1 2 9 56.32107 0.00110
# 50 Torsion 7 1 2 9 -63.24508 -0.00007
# 51 Torsion 7 1 6 13 162.91626 -0.00003
# 52 Torsion 8 1 2 9 174.32428 -0.00205
# 53 Torsion 8 1 6 13 -79.74838 -0.00088
# 54 Torsion 9 2 3 10 63.00278 -0.00027
# 55 Torsion 9 2 3 11 -58.11733 -0.00040
# 56 Torsion 9 2 5 12 167.98070 0.00024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 419.8
# Time prior to 1st pass: 419.8
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3007311137 -1.04D+03 7.31D-04 7.00D-03 453.5
# d= 0,ls=0.0,diis 2 -729.3016419731 -9.11D-04 2.11D-04 6.80D-04 487.0
# d= 0,ls=0.0,diis 3 -729.3015788269 6.31D-05 1.05D-04 1.48D-03 520.7
# d= 0,ls=0.0,diis 4 -729.3017025667 -1.24D-04 2.75D-05 1.76D-05 554.3
# d= 0,ls=0.0,diis 5 -729.3017041309 -1.56D-06 7.68D-06 1.33D-06 587.9
# d= 0,ls=0.0,diis 6 -729.3017042736 -1.43D-07 2.95D-06 1.61D-07 621.5
#
#
# Total DFT energy = -729.301704273640
# One electron energy = -1617.370024678634
# Coulomb energy = 642.382678725450
# Exchange-Corr. energy = -64.381638131241
# Nuclear repulsion energy = 310.067279810785
#
# Numeric. integr. density = 57.999967441460
#
# Total iterative time = 201.7s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015619D+02
# MO Center= 1.3D-01, 1.8D+00, 9.2D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915281D+01
# MO Center= -1.4D+00, -7.3D-01, 1.6D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463237 5 O s
# 134 0.037421 5 O s 43 0.033880 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913163D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552703 6 O s 155 0.463335 6 O s
# 43 -0.038832 2 C s 14 0.034880 1 C s
# 163 0.034397 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025450D+01
# MO Center= -2.3D-02, -8.3D-01, 2.0D-01, r^2= 4.0D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.563837 2 C s 31 0.451812 2 C s
# 39 0.088134 2 C s 59 0.040886 3 C s
# 60 0.032883 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025292D+01
# MO Center= 4.6D-01, 1.0D-01, 1.3D+00, r^2= 4.0D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.563755 3 C s 60 0.452042 3 C s
# 68 0.069265 3 C s 30 -0.040963 2 C s
# 31 -0.032750 2 C s 64 0.028625 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023013D+01
# MO Center= 6.6D-01, -6.4D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565284 1 C s 2 0.453013 1 C s
# 10 0.070523 1 C s 6 0.028702 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.476248D+00
# MO Center= 1.3D-01, 1.8D+00, 9.2D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612204 4 Cl s 90 0.500743 4 Cl s
# 89 -0.327278 4 Cl s 88 -0.121773 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.240517D+00
# MO Center= 1.3D-01, 1.8D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.187722 4 Cl py 98 0.321175 4 Cl py
# 96 -0.239357 4 Cl pz 94 -0.231206 4 Cl px
# 99 -0.064721 4 Cl pz 97 -0.062519 4 Cl px
# 101 0.051028 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.231196D+00
# MO Center= 1.3D-01, 1.8D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.897377 4 Cl px 96 0.779288 4 Cl pz
# 95 0.331746 4 Cl py 97 0.242581 4 Cl px
# 99 0.210660 4 Cl pz 98 0.089681 4 Cl py
# 100 0.037927 4 Cl px 102 0.032926 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.230753D+00
# MO Center= 1.3D-01, 1.8D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.926301 4 Cl pz 94 -0.814777 4 Cl px
# 99 0.250397 4 Cl pz 97 -0.220249 4 Cl px
# 102 0.039109 4 Cl pz 100 -0.034405 4 Cl px
# 95 0.028072 4 Cl py
#
# Vector 11 Occ=2.000000D+00 E=-1.057794D+00
# MO Center= -9.6D-01, -7.3D-01, -2.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.454734 5 O s 134 0.301911 5 O s
# 159 0.187985 6 O s 35 0.159870 2 C s
# 126 -0.154170 5 O s 163 0.121527 6 O s
# 125 -0.100019 5 O s 6 0.088960 1 C s
# 233 0.082169 12 H s 155 -0.064029 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.023856D+00
# MO Center= -1.0D-01, -1.3D+00, -1.6D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.474941 6 O s 163 0.307846 6 O s
# 130 -0.218563 5 O s 155 -0.159872 6 O s
# 134 -0.146550 5 O s 6 0.127026 1 C s
# 43 -0.105249 2 C s 154 -0.103678 6 O s
# 243 0.085884 13 H s 126 0.073671 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.772053D-01
# MO Center= 2.1D-01, 1.1D+00, 9.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.561997 4 Cl s 91 -0.314680 4 Cl s
# 64 0.267336 3 C s 93 0.212319 4 Cl s
# 90 -0.174251 4 Cl s 130 -0.099849 5 O s
# 109 0.095198 4 Cl s 60 -0.094344 3 C s
# 89 0.085358 4 Cl s 35 0.080127 2 C s
#
# Vector 14 Occ=2.000000D+00 E=-7.745557D-01
# MO Center= 1.4D-01, -2.1D-01, 1.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -0.331940 4 Cl s 35 0.311143 2 C s
# 6 0.211464 1 C s 91 0.184316 4 Cl s
# 64 0.171306 3 C s 43 -0.153210 2 C s
# 93 -0.138092 4 Cl s 130 -0.138186 5 O s
# 159 -0.112364 6 O s 31 -0.109977 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.932696D-01
# MO Center= 4.4D-01, -2.4D-01, -6.5D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.319374 1 C s 64 -0.291198 3 C s
# 92 0.232283 4 Cl s 91 -0.130529 4 Cl s
# 159 -0.127402 6 O s 93 0.122350 4 Cl s
# 68 -0.113996 3 C s 2 -0.110111 1 C s
# 38 -0.109271 2 C pz 60 0.099797 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.289221D-01
# MO Center= -1.4D-01, -5.1D-01, -6.1D-03, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.251622 2 C s 64 -0.206697 3 C s
# 43 -0.189774 2 C s 6 -0.173542 1 C s
# 92 0.160933 4 Cl s 131 0.134807 5 O px
# 132 -0.130024 5 O py 93 0.101452 4 Cl s
# 234 -0.100425 12 H s 14 0.096465 1 C s
#
# Vector 17 Occ=2.000000D+00 E=-5.382287D-01
# MO Center= -5.4D-02, -8.3D-01, -6.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.199760 6 O px 43 0.140610 2 C s
# 156 0.138372 6 O px 132 -0.131126 5 O py
# 164 0.129276 6 O px 244 -0.125614 13 H s
# 9 -0.118365 1 C pz 37 -0.114351 2 C py
# 67 0.111740 3 C pz 134 0.105493 5 O s
#
# Vector 18 Occ=2.000000D+00 E=-5.105878D-01
# MO Center= -1.1D-01, -5.1D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.171323 5 O px 36 0.155767 2 C px
# 135 -0.132417 5 O px 127 -0.116479 5 O px
# 8 -0.108987 1 C py 32 0.106301 2 C px
# 194 -0.106734 8 H s 104 0.106005 4 Cl py
# 132 0.105839 5 O py 234 0.104132 12 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.024508D-01
# MO Center= 1.2D-01, -2.9D-01, 4.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.196462 3 C px 214 0.160206 10 H s
# 61 0.139759 3 C px 38 -0.130103 2 C pz
# 134 0.121314 5 O s 69 0.117945 3 C px
# 132 -0.118240 5 O py 213 0.117362 10 H s
# 103 0.105952 4 Cl px 37 -0.105200 2 C py
#
# Vector 20 Occ=2.000000D+00 E=-4.606054D-01
# MO Center= 1.7D-01, -1.2D-01, 5.8D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.182990 3 C pz 224 0.169347 11 H s
# 160 -0.141037 6 O px 104 0.131528 4 Cl py
# 223 0.128672 11 H s 63 0.124815 3 C pz
# 65 -0.122252 3 C px 71 0.118524 3 C pz
# 103 -0.111588 4 Cl px 131 -0.098317 5 O px
#
# Vector 21 Occ=2.000000D+00 E=-4.583981D-01
# MO Center= 2.0D-01, -5.5D-01, -7.2D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.163418 1 C py 162 -0.160210 6 O pz
# 7 0.145322 1 C px 38 0.134893 2 C pz
# 166 -0.130016 6 O pz 4 0.112122 1 C py
# 132 -0.111891 5 O py 158 -0.108957 6 O pz
# 104 0.107959 4 Cl py 184 0.105165 7 H s
#
# Vector 22 Occ=2.000000D+00 E=-4.394122D-01
# MO Center= 5.6D-01, -1.6D-01, -3.7D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.226262 4 Cl py 7 -0.166254 1 C px
# 161 0.163055 6 O py 184 -0.153507 7 H s
# 95 -0.148488 4 Cl py 66 -0.135361 3 C py
# 93 0.128238 4 Cl s 165 0.127998 6 O py
# 9 -0.121099 1 C pz 3 -0.118873 1 C px
#
# Vector 23 Occ=2.000000D+00 E=-4.065679D-01
# MO Center= -1.2D-01, -1.8D-01, 1.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.260436 4 Cl py 131 0.191106 5 O px
# 95 -0.169340 4 Cl py 135 0.157016 5 O px
# 127 0.129869 5 O px 101 0.126520 4 Cl py
# 107 0.122385 4 Cl py 204 -0.117760 9 H s
# 161 -0.112345 6 O py 37 0.109765 2 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.702847D-01
# MO Center= -3.1D-01, -7.0D-01, -2.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.272728 2 C s 72 -0.214742 3 C s
# 132 0.184114 5 O py 162 -0.176082 6 O pz
# 166 -0.154066 6 O pz 204 0.151426 9 H s
# 37 -0.150150 2 C py 136 0.148772 5 O py
# 134 -0.145348 5 O s 105 0.133766 4 Cl pz
#
# Vector 25 Occ=2.000000D+00 E=-3.545063D-01
# MO Center= -2.0D-01, -1.1D+00, -1.0D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.182088 5 O pz 163 -0.180955 6 O s
# 162 0.178727 6 O pz 160 -0.174985 6 O px
# 137 0.167108 5 O pz 166 0.151812 6 O pz
# 164 -0.133709 6 O px 132 0.130747 5 O py
# 159 -0.129256 6 O s 129 0.125703 5 O pz
#
# Vector 26 Occ=2.000000D+00 E=-3.298873D-01
# MO Center= -7.6D-03, 1.2D+00, 6.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 105 0.411311 4 Cl pz 43 0.396727 2 C s
# 108 0.285983 4 Cl pz 96 -0.256087 4 Cl pz
# 103 0.220734 4 Cl px 102 0.193939 4 Cl pz
# 72 -0.192356 3 C s 106 0.155208 4 Cl px
# 104 0.148912 4 Cl py 94 -0.136583 4 Cl px
#
# Vector 27 Occ=2.000000D+00 E=-3.217365D-01
# MO Center= 1.8D-01, 1.4D+00, 8.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.446893 4 Cl px 106 0.309649 4 Cl px
# 94 -0.277156 4 Cl px 105 -0.265171 4 Cl pz
# 100 0.210211 4 Cl px 108 -0.185210 4 Cl pz
# 96 0.165060 4 Cl pz 102 -0.125477 4 Cl pz
# 224 0.107010 11 H s 196 0.097452 8 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.131046D-01
# MO Center= -5.2D-01, -5.8D-01, -3.4D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.310322 5 O pz 137 0.301520 5 O pz
# 129 0.214853 5 O pz 72 0.200880 3 C s
# 43 -0.171308 2 C s 161 -0.161907 6 O py
# 103 -0.146353 4 Cl px 165 -0.141129 6 O py
# 42 -0.121288 2 C pz 157 -0.111189 6 O py
#
# Vector 29 Occ=2.000000D+00 E=-2.800125D-01
# MO Center= 9.2D-02, -9.7D-01, -1.3D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.270252 2 C s 162 0.242495 6 O pz
# 161 -0.241158 6 O py 166 0.238955 6 O pz
# 165 -0.224953 6 O py 14 -0.202877 1 C s
# 158 0.167982 6 O pz 157 -0.166132 6 O py
# 105 0.156308 4 Cl pz 133 -0.131437 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.661011D-02
# MO Center= 1.0D+00, -1.1D-01, 1.7D+00, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.251435 3 C s 109 -2.037375 4 Cl s
# 43 -1.884003 2 C s 14 1.344091 1 C s
# 216 -1.221446 10 H s 226 -1.042774 11 H s
# 45 -0.929220 2 C py 74 0.832043 3 C py
# 111 0.722733 4 Cl py 206 -0.725318 9 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.511717D-02
# MO Center= -4.6D-01, 5.8D-01, 2.2D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.029089 1 C s 109 1.170454 4 Cl s
# 196 -0.965572 8 H s 226 -0.803453 11 H s
# 74 -0.794772 3 C py 236 -0.683324 12 H s
# 206 -0.677633 9 H s 72 0.672376 3 C s
# 43 -0.623877 2 C s 111 -0.597935 4 Cl py
#
# Vector 32 Occ=0.000000D+00 E= 8.915940D-03
# MO Center= -1.3D-01, 4.8D-02, -2.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.874476 10 H s 72 1.668932 3 C s
# 73 -1.370882 3 C px 109 -1.352901 4 Cl s
# 14 -1.158865 1 C s 186 1.144504 7 H s
# 236 -1.004773 12 H s 46 -0.920364 2 C pz
# 246 -0.885520 13 H s 226 -0.770344 11 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.159344D-02
# MO Center= 1.7D-01, -7.5D-01, 2.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.529460 1 C s 226 2.393878 11 H s
# 43 -1.997629 2 C s 206 -1.719059 9 H s
# 45 -1.605963 2 C py 186 -1.410923 7 H s
# 72 -0.927386 3 C s 246 -0.821318 13 H s
# 75 -0.756166 3 C pz 73 0.737892 3 C px
#
# Vector 34 Occ=0.000000D+00 E= 1.326082D-02
# MO Center= 3.9D-01, -1.0D+00, 3.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.725619 9 H s 43 -2.084338 2 C s
# 45 2.089226 2 C py 14 1.348600 1 C s
# 186 -1.273899 7 H s 216 -1.179229 10 H s
# 196 -1.081873 8 H s 226 0.999955 11 H s
# 205 0.763272 9 H s 73 0.723604 3 C px
#
# Vector 35 Occ=0.000000D+00 E= 3.577136D-02
# MO Center= 5.8D-01, 4.8D-01, -1.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.332112 1 C s 43 -5.776169 2 C s
# 196 -3.885206 8 H s 216 3.503477 10 H s
# 226 -3.383387 11 H s 73 -1.825603 3 C px
# 45 -1.570691 2 C py 236 1.388299 12 H s
# 15 -1.142911 1 C px 46 1.114560 2 C pz
#
# Vector 36 Occ=0.000000D+00 E= 3.855271D-02
# MO Center= 3.5D-01, -3.5D-01, 3.2D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 14.128163 2 C s 72 -11.814153 3 C s
# 14 -3.617647 1 C s 186 -2.929183 7 H s
# 45 2.710634 2 C py 216 2.503187 10 H s
# 75 2.486181 3 C pz 15 1.943630 1 C px
# 246 1.790001 13 H s 236 -1.559431 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.704756D-02
# MO Center= 7.2D-01, -1.5D-01, -3.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.830630 9 H s 186 3.755651 7 H s
# 43 3.531661 2 C s 196 -3.523526 8 H s
# 226 2.984824 11 H s 45 -2.590008 2 C py
# 14 -2.076445 1 C s 16 1.406874 1 C py
# 75 -1.373248 3 C pz 17 -1.297310 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.385536D-02
# MO Center= 5.8D-01, -3.1D-01, 1.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.422014 3 C s 43 -7.434921 2 C s
# 44 -2.494921 2 C px 75 -2.366260 3 C pz
# 109 -2.270334 4 Cl s 186 -2.144202 7 H s
# 15 2.054879 1 C px 45 -1.780440 2 C py
# 196 1.763328 8 H s 73 -1.401137 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.062685D-02
# MO Center= 1.9D-01, 1.0D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.744710 3 C s 109 -4.267525 4 Cl s
# 43 -3.290729 2 C s 74 2.359651 3 C py
# 111 2.282345 4 Cl py 14 2.101508 1 C s
# 44 1.667555 2 C px 196 -1.514332 8 H s
# 226 -1.508546 11 H s 73 -1.358741 3 C px
#
# Vector 40 Occ=0.000000D+00 E= 8.066966D-02
# MO Center= 2.9D-01, -2.9D-01, 1.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.487491 2 C s 14 -8.680776 1 C s
# 72 -7.972080 3 C s 45 5.433054 2 C py
# 206 3.705228 9 H s 75 3.202108 3 C pz
# 138 -2.579425 5 O s 17 -2.510132 1 C pz
# 73 2.312291 3 C px 216 -1.963695 10 H s
#
# Vector 41 Occ=0.000000D+00 E= 9.083481D-02
# MO Center= 4.1D-02, 6.3D-01, 1.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.291236 1 C s 43 -3.344763 2 C s
# 15 -3.023949 1 C px 17 2.994327 1 C pz
# 72 -2.422061 3 C s 167 -1.988644 6 O s
# 46 1.809346 2 C pz 75 1.592537 3 C pz
# 111 -1.438077 4 Cl py 138 -1.409963 5 O s
#
# Vector 42 Occ=0.000000D+00 E= 9.491981D-02
# MO Center= -1.6D-01, -4.6D-01, -2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.453503 2 C s 72 -9.318803 3 C s
# 14 -8.393902 1 C s 75 4.412304 3 C pz
# 16 2.950770 1 C py 186 2.683204 7 H s
# 167 2.475056 6 O s 109 2.384521 4 Cl s
# 216 -2.309627 10 H s 246 2.203955 13 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.003401D-01
# MO Center= 2.0D-01, -5.3D-01, 4.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.961785 1 C s 206 -4.810835 9 H s
# 186 4.394267 7 H s 15 -3.275714 1 C px
# 17 3.016204 1 C pz 216 -2.986010 10 H s
# 46 2.818415 2 C pz 109 2.585421 4 Cl s
# 75 2.415792 3 C pz 72 -2.359408 3 C s
#
# Vector 44 Occ=0.000000D+00 E= 1.084633D-01
# MO Center= 7.6D-01, -1.5D-01, 7.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.125125 3 C s 45 -3.922427 2 C py
# 206 -3.341717 9 H s 15 2.869692 1 C px
# 186 -2.837709 7 H s 14 -2.697156 1 C s
# 46 -2.612746 2 C pz 226 -2.347177 11 H s
# 43 1.834000 2 C s 216 -1.747195 10 H s
#
# Vector 45 Occ=0.000000D+00 E= 1.117894D-01
# MO Center= -6.8D-01, 1.0D+00, 2.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.727977 2 C s 72 -6.825015 3 C s
# 236 2.809522 12 H s 44 2.578420 2 C px
# 14 -2.458445 1 C s 206 -2.004335 9 H s
# 110 1.721552 4 Cl px 112 1.566609 4 Cl pz
# 109 1.037028 4 Cl s 75 0.823367 3 C pz
#
# Vector 46 Occ=0.000000D+00 E= 1.166971D-01
# MO Center= 8.5D-01, 3.0D-01, 4.2D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.506211 3 C s 43 -6.974221 2 C s
# 16 -3.397668 1 C py 109 -3.179525 4 Cl s
# 216 -3.108764 10 H s 186 -2.797039 7 H s
# 196 2.666469 8 H s 14 2.268290 1 C s
# 15 1.869018 1 C px 112 -1.631585 4 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 1.191611D-01
# MO Center= 1.3D-01, -9.1D-01, -8.7D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -14.653321 3 C s 43 13.731583 2 C s
# 46 9.507453 2 C pz 45 6.722804 2 C py
# 73 5.700014 3 C px 74 5.273027 3 C py
# 216 -4.256425 10 H s 109 -2.817653 4 Cl s
# 196 2.393792 8 H s 16 -2.366943 1 C py
#
# Vector 48 Occ=0.000000D+00 E= 1.260873D-01
# MO Center= 9.0D-01, -3.4D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 226 5.705161 11 H s 73 5.479864 3 C px
# 72 -4.756776 3 C s 216 -4.691650 10 H s
# 14 4.457290 1 C s 186 -4.186069 7 H s
# 43 -3.614091 2 C s 44 -3.326878 2 C px
# 45 3.080661 2 C py 206 2.945241 9 H s
#
# Vector 49 Occ=0.000000D+00 E= 1.279604D-01
# MO Center= 3.1D-01, -5.2D-02, 7.2D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 5.552982 2 C py 206 5.410719 9 H s
# 196 -4.381367 8 H s 109 3.490456 4 Cl s
# 46 -3.311573 2 C pz 74 -3.241011 3 C py
# 43 2.875012 2 C s 186 -2.849322 7 H s
# 17 -2.749974 1 C pz 226 -2.754260 11 H s
#
# Vector 50 Occ=0.000000D+00 E= 1.391850D-01
# MO Center= 1.3D-01, 5.3D-01, -8.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 35.583477 1 C s 43 -21.094772 2 C s
# 46 10.435824 2 C pz 196 -8.368625 8 H s
# 15 -5.180032 1 C px 45 -3.887377 2 C py
# 167 -3.330295 6 O s 74 3.252005 3 C py
# 17 2.665119 1 C pz 236 2.238932 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.439597D-01
# MO Center= 5.0D-02, -7.2D-01, 9.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.403518 2 C s 72 -26.046487 3 C s
# 14 -11.753397 1 C s 206 -7.651307 9 H s
# 109 7.445424 4 Cl s 226 6.239276 11 H s
# 44 5.250403 2 C px 17 -4.832986 1 C pz
# 196 -4.191426 8 H s 45 -2.742672 2 C py
#
# Vector 52 Occ=0.000000D+00 E= 1.490291D-01
# MO Center= 1.0D+00, -6.6D-01, 2.2D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 29.197210 3 C s 43 -21.288600 2 C s
# 186 7.986324 7 H s 45 -7.492026 2 C py
# 14 -7.224042 1 C s 75 -6.940619 3 C pz
# 216 -6.532687 10 H s 46 -5.642197 2 C pz
# 15 -5.411821 1 C px 196 -4.642449 8 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.638797D-01
# MO Center= 1.7D-01, -4.4D-01, -2.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -24.371593 2 C s 14 22.206714 1 C s
# 46 8.266906 2 C pz 109 6.448112 4 Cl s
# 72 -6.125165 3 C s 17 6.031932 1 C pz
# 45 -5.068706 2 C py 138 4.208371 5 O s
# 15 -3.532996 1 C px 226 -3.194468 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.714604D-01
# MO Center= 2.8D-01, -1.9D-01, 5.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 41.222136 2 C s 14 -18.497043 1 C s
# 72 -14.069205 3 C s 75 5.729873 3 C pz
# 44 5.545908 2 C px 74 5.541898 3 C py
# 45 4.232831 2 C py 17 -4.189277 1 C pz
# 196 -4.041476 8 H s 109 -4.008627 4 Cl s
#
# Vector 55 Occ=0.000000D+00 E= 1.792032D-01
# MO Center= 4.9D-01, -3.5D-02, 3.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 23.378419 2 C s 109 -16.312885 4 Cl s
# 14 -13.677959 1 C s 74 8.931104 3 C py
# 44 7.193766 2 C px 72 5.965102 3 C s
# 196 -5.578530 8 H s 17 -5.509670 1 C pz
# 111 4.998048 4 Cl py 16 4.445996 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.842690D-01
# MO Center= -3.1D-02, -9.3D-01, -7.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.062478 2 C s 14 -12.230366 1 C s
# 72 -10.225370 3 C s 45 6.565054 2 C py
# 186 -4.057969 7 H s 17 -3.442609 1 C pz
# 15 3.422424 1 C px 206 3.138299 9 H s
# 216 2.519420 10 H s 196 2.471342 8 H s
#
# Vector 57 Occ=0.000000D+00 E= 1.990315D-01
# MO Center= -9.7D-02, -4.9D-01, -2.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 24.131729 2 C s 72 -17.531542 3 C s
# 14 -8.986196 1 C s 45 4.489376 2 C py
# 73 4.483249 3 C px 46 4.005096 2 C pz
# 75 3.779672 3 C pz 196 3.328879 8 H s
# 74 3.081793 3 C py 15 2.977060 1 C px
#
# Vector 58 Occ=0.000000D+00 E= 2.182346D-01
# MO Center= 1.6D-01, -4.9D-01, -1.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 37.956362 2 C s 72 -24.298091 3 C s
# 14 -7.684680 1 C s 45 7.268814 2 C py
# 74 6.643988 3 C py 75 5.333994 3 C pz
# 44 3.959160 2 C px 73 3.717958 3 C px
# 109 -3.734101 4 Cl s 10 3.602858 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.251921D-01
# MO Center= -4.1D-01, -4.4D-01, -4.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.041782 2 C s 72 -19.102504 3 C s
# 14 -16.169395 1 C s 109 6.510051 4 Cl s
# 39 -5.197823 2 C s 45 5.100251 2 C py
# 75 3.616289 3 C pz 138 3.182924 5 O s
# 15 2.916174 1 C px 17 -2.842845 1 C pz
#
# Vector 60 Occ=0.000000D+00 E= 2.287125D-01
# MO Center= -1.1D-01, -5.0D-01, -3.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 29.301389 1 C s 43 -19.122589 2 C s
# 46 11.093721 2 C pz 17 6.826467 1 C pz
# 72 -6.781506 3 C s 109 -6.485804 4 Cl s
# 74 4.237422 3 C py 75 3.089769 3 C pz
# 45 2.860314 2 C py 93 2.796495 4 Cl s
#
# Vector 61 Occ=0.000000D+00 E= 2.379280D-01
# MO Center= 9.0D-02, -7.0D-01, -5.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.976496 3 C s 43 -14.952997 2 C s
# 14 8.218078 1 C s 46 -6.181606 2 C pz
# 10 5.714432 1 C s 39 -5.471005 2 C s
# 73 -5.002814 3 C px 226 -4.640982 11 H s
# 74 -3.388361 3 C py 225 -2.820811 11 H s
#
# Vector 62 Occ=0.000000D+00 E= 2.484807D-01
# MO Center= 7.7D-02, -2.3D-01, -1.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.556533 1 C s 43 -18.596832 2 C s
# 68 5.761510 3 C s 72 4.705803 3 C s
# 45 -4.406059 2 C py 15 -4.144820 1 C px
# 109 4.095415 4 Cl s 17 3.900824 1 C pz
# 46 3.916027 2 C pz 39 -2.733067 2 C s
#
# Vector 63 Occ=0.000000D+00 E= 2.566628D-01
# MO Center= -2.0D-01, -8.2D-01, -8.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.424521 3 C s 43 -17.131815 2 C s
# 109 -6.219939 4 Cl s 75 -4.432408 3 C pz
# 45 -3.543665 2 C py 44 -3.483286 2 C px
# 138 2.952574 5 O s 39 -2.670733 2 C s
# 15 2.618908 1 C px 14 2.510218 1 C s
#
# Vector 64 Occ=0.000000D+00 E= 2.667005D-01
# MO Center= -3.0D-01, -1.0D+00, 1.8D-01, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 7.720826 2 C py 206 6.121249 9 H s
# 14 -5.811070 1 C s 72 4.807646 3 C s
# 44 -4.467678 2 C px 205 4.354667 9 H s
# 235 -3.753331 12 H s 46 -3.529822 2 C pz
# 236 -3.053838 12 H s 73 2.635045 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 2.697335D-01
# MO Center= 2.4D-01, -3.0D-01, -5.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 35.292879 3 C s 14 -29.296263 1 C s
# 109 -11.305055 4 Cl s 46 -8.316580 2 C pz
# 17 -5.993166 1 C pz 75 -5.959334 3 C pz
# 195 4.230998 8 H s 215 -4.168435 10 H s
# 206 3.890940 9 H s 216 -3.528327 10 H s
#
# Vector 66 Occ=0.000000D+00 E= 2.885479D-01
# MO Center= 2.6D-01, -7.3D-01, -1.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 38.758611 3 C s 43 -29.766111 2 C s
# 109 -14.115105 4 Cl s 45 -6.550120 2 C py
# 15 -5.193243 1 C px 14 5.069491 1 C s
# 75 -5.080503 3 C pz 73 -4.553975 3 C px
# 225 -3.665422 11 H s 186 3.483688 7 H s
#
# Vector 67 Occ=0.000000D+00 E= 3.008964D-01
# MO Center= 2.5D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.986726 2 C s 14 -12.836585 1 C s
# 72 -10.341818 3 C s 17 -7.255958 1 C pz
# 44 6.327238 2 C px 186 5.450554 7 H s
# 196 -5.419588 8 H s 74 4.881421 3 C py
# 15 -4.546200 1 C px 46 3.891373 2 C pz
#
# Vector 68 Occ=0.000000D+00 E= 3.162949D-01
# MO Center= -8.4D-02, -7.5D-01, -1.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.858510 3 C s 109 -10.941945 4 Cl s
# 43 7.747469 2 C s 45 6.668573 2 C py
# 46 -5.131480 2 C pz 206 4.865841 9 H s
# 14 -3.898846 1 C s 215 -3.441934 10 H s
# 44 3.398954 2 C px 111 3.261400 4 Cl py
#
# Vector 69 Occ=0.000000D+00 E= 3.455618D-01
# MO Center= -1.2D-01, -1.3D+00, -6.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.942446 1 C s 45 9.531372 2 C py
# 43 -8.939112 2 C s 46 7.376825 2 C pz
# 206 6.113501 9 H s 186 -5.506020 7 H s
# 138 -4.996156 5 O s 109 -4.962679 4 Cl s
# 140 -4.486471 5 O py 16 -4.372008 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.493004D-01
# MO Center= -5.5D-01, -1.1D+00, 4.1D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.425565 2 C s 138 -8.041443 5 O s
# 72 7.907793 3 C s 46 -5.246727 2 C pz
# 109 -4.985279 4 Cl s 14 -4.888458 1 C s
# 167 -4.520062 6 O s 15 4.428135 1 C px
# 186 -4.022026 7 H s 39 3.549475 2 C s
#
# Vector 71 Occ=0.000000D+00 E= 3.535800D-01
# MO Center= -3.6D-01, -8.1D-01, -9.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 24.911262 2 C s 14 -12.553564 1 C s
# 167 11.519565 6 O s 72 -9.317914 3 C s
# 245 -6.673571 13 H s 138 5.140680 5 O s
# 15 5.054623 1 C px 235 -4.124649 12 H s
# 45 3.596900 2 C py 46 3.490337 2 C pz
#
# Vector 72 Occ=0.000000D+00 E= 3.732462D-01
# MO Center= -1.0D-01, -4.1D-01, -2.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 24.066808 2 C s 14 -17.296800 1 C s
# 138 -11.817338 5 O s 45 9.316631 2 C py
# 72 -8.257765 3 C s 167 7.271749 6 O s
# 206 5.101015 9 H s 39 4.536545 2 C s
# 235 4.366461 12 H s 73 -4.255426 3 C px
#
# Vector 73 Occ=0.000000D+00 E= 3.813719D-01
# MO Center= 1.9D-01, 1.2D+00, 6.0D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -9.247759 3 C s 14 8.801838 1 C s
# 39 8.625807 2 C s 43 -5.826537 2 C s
# 46 4.743365 2 C pz 45 -3.160262 2 C py
# 109 2.823692 4 Cl s 35 -2.573861 2 C s
# 44 2.360761 2 C px 111 -2.261035 4 Cl py
#
# Vector 74 Occ=0.000000D+00 E= 3.983465D-01
# MO Center= 5.7D-02, 4.1D-01, 6.8D-02, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 138 6.606444 5 O s 39 -5.056017 2 C s
# 14 -4.993108 1 C s 109 4.552889 4 Cl s
# 72 -4.030456 3 C s 73 -3.270141 3 C px
# 15 3.235280 1 C px 196 2.986721 8 H s
# 43 -2.381684 2 C s 68 2.380046 3 C s
#
# Vector 75 Occ=0.000000D+00 E= 4.067476D-01
# MO Center= 1.2D-01, 5.7D-01, 2.4D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.458524 1 C s 43 -11.699364 2 C s
# 45 -9.164062 2 C py 196 -6.301208 8 H s
# 15 -5.916094 1 C px 206 -5.170127 9 H s
# 39 5.053961 2 C s 73 -4.679571 3 C px
# 72 4.596161 3 C s 10 4.428735 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 4.242289D-01
# MO Center= 1.1D-01, 5.9D-01, 5.4D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.844444 2 C s 109 -7.519362 4 Cl s
# 68 4.672423 3 C s 72 4.416622 3 C s
# 138 -3.964645 5 O s 14 -3.901017 1 C s
# 74 3.501343 3 C py 45 3.256878 2 C py
# 215 -2.715388 10 H s 226 -2.133690 11 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.361283D-01
# MO Center= 1.9D-01, 6.3D-01, 6.0D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.701120 2 C s 68 -6.605048 3 C s
# 43 -5.837087 2 C s 10 -4.216954 1 C s
# 72 4.087698 3 C s 75 -2.642887 3 C pz
# 235 -2.516637 12 H s 46 -2.302729 2 C pz
# 74 -2.034667 3 C py 138 2.004573 5 O s
#
# Vector 78 Occ=0.000000D+00 E= 4.502442D-01
# MO Center= 2.2D-01, 1.1D+00, 8.2D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.704411 1 C s 72 -9.888726 3 C s
# 43 -8.089040 2 C s 109 7.927259 4 Cl s
# 68 -4.959632 3 C s 45 -2.976074 2 C py
# 10 2.670415 1 C s 138 2.663643 5 O s
# 167 -2.446740 6 O s 107 -2.171802 4 Cl py
#
# Vector 79 Occ=0.000000D+00 E= 4.618077D-01
# MO Center= -2.9D-02, 7.8D-01, -1.9D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.352312 3 C s 68 6.082036 3 C s
# 39 -4.256289 2 C s 43 -3.798767 2 C s
# 109 -3.488312 4 Cl s 138 3.115996 5 O s
# 235 -3.027122 12 H s 14 -2.322893 1 C s
# 185 1.746480 7 H s 64 -1.640392 3 C s
#
# Vector 80 Occ=0.000000D+00 E= 4.641563D-01
# MO Center= -1.4D-01, 1.2D+00, 8.6D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.836771 2 C s 72 -7.703375 3 C s
# 14 -5.469446 1 C s 68 -3.655499 3 C s
# 39 -3.053978 2 C s 75 2.751330 3 C pz
# 10 2.508028 1 C s 45 2.505562 2 C py
# 73 -2.515237 3 C px 216 2.428789 10 H s
#
# Vector 81 Occ=0.000000D+00 E= 4.777337D-01
# MO Center= 2.9D-01, -4.6D-01, -3.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.399054 1 C s 43 -15.219900 2 C s
# 10 11.960342 1 C s 167 -8.568350 6 O s
# 39 -5.012153 2 C s 196 -4.838992 8 H s
# 68 -4.414278 3 C s 6 -3.597855 1 C s
# 45 -3.417691 2 C py 195 -3.242157 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.967720D-01
# MO Center= 4.6D-01, 5.6D-01, 4.4D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.795904 2 C s 14 -12.937562 1 C s
# 72 -11.872272 3 C s 68 -6.290976 3 C s
# 109 4.671629 4 Cl s 45 4.166217 2 C py
# 17 -4.001534 1 C pz 226 3.436518 11 H s
# 73 3.261336 3 C px 10 -3.154026 1 C s
#
# Vector 83 Occ=0.000000D+00 E= 5.077425D-01
# MO Center= 5.3D-01, -3.9D-01, 3.0D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.376920 3 C s 43 -13.500404 2 C s
# 39 5.335933 2 C s 68 -5.337922 3 C s
# 45 -3.460637 2 C py 46 -3.113654 2 C pz
# 42 2.575827 2 C pz 109 -2.414252 4 Cl s
# 163 -2.052807 6 O s 11 -2.005084 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.203989D-01
# MO Center= 5.7D-01, -2.5D-01, 4.0D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 39.641960 2 C s 14 -18.544747 1 C s
# 72 -17.087876 3 C s 10 -11.368683 1 C s
# 45 6.249787 2 C py 68 -6.269350 3 C s
# 138 -3.908011 5 O s 74 3.862299 3 C py
# 167 3.714369 6 O s 39 3.604479 2 C s
#
# Vector 85 Occ=0.000000D+00 E= 5.255153D-01
# MO Center= 6.9D-02, -2.8D-01, 6.7D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.618661 2 C s 72 -10.444207 3 C s
# 10 -8.197958 1 C s 14 -5.620944 1 C s
# 235 -4.458134 12 H s 45 3.909339 2 C py
# 138 3.651067 5 O s 225 -2.967751 11 H s
# 215 2.365406 10 H s 75 2.348219 3 C pz
#
# Vector 86 Occ=0.000000D+00 E= 5.410698D-01
# MO Center= 3.9D-01, -3.3D-01, -1.5D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.337220 2 C s 93 4.312782 4 Cl s
# 245 -3.815132 13 H s 14 3.714767 1 C s
# 10 -2.860079 1 C s 216 2.690785 10 H s
# 68 2.281998 3 C s 185 1.956652 7 H s
# 13 -1.910309 1 C pz 196 -1.783357 8 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.477949D-01
# MO Center= 1.8D-01, -4.0D-01, -2.1D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.601845 2 C s 14 -14.124275 1 C s
# 72 -12.071820 3 C s 45 7.107341 2 C py
# 109 -5.042902 4 Cl s 39 3.506104 2 C s
# 15 3.366310 1 C px 138 -3.121096 5 O s
# 245 3.048144 13 H s 74 2.815011 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.542414D-01
# MO Center= 6.7D-02, -3.6D-01, 2.2D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.637510 2 C s 72 -8.236282 3 C s
# 109 6.199772 4 Cl s 10 -5.929297 1 C s
# 68 -4.781085 3 C s 235 -4.052598 12 H s
# 14 3.667505 1 C s 42 -3.244012 2 C pz
# 35 -3.147770 2 C s 138 2.938611 5 O s
#
# Vector 89 Occ=0.000000D+00 E= 5.787679D-01
# MO Center= 4.9D-01, -2.9D-04, -3.1D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.266699 3 C s 68 10.202786 3 C s
# 10 -8.340089 1 C s 14 -7.333382 1 C s
# 109 -7.041079 4 Cl s 215 -3.846992 10 H s
# 43 3.635014 2 C s 195 3.624399 8 H s
# 39 -3.093783 2 C s 225 -2.930692 11 H s
#
# Vector 90 Occ=0.000000D+00 E= 5.810069D-01
# MO Center= 2.2D-01, -4.8D-01, 1.7D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.061388 3 C s 43 -12.227136 2 C s
# 39 6.581741 2 C s 45 -5.560926 2 C py
# 14 4.944966 1 C s 68 4.311444 3 C s
# 205 -3.753088 9 H s 13 -3.734239 1 C pz
# 93 -3.536059 4 Cl s 225 -3.403355 11 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.923735D-01
# MO Center= 1.4D-01, -1.5D-01, 6.5D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -11.094635 2 C s 14 11.035054 1 C s
# 45 -6.275900 2 C py 68 -6.003085 3 C s
# 93 5.254257 4 Cl s 215 5.125650 10 H s
# 10 5.096566 1 C s 72 -4.225175 3 C s
# 46 3.622276 2 C pz 235 3.589090 12 H s
#
# Vector 92 Occ=0.000000D+00 E= 6.001354D-01
# MO Center= 2.7D-01, -7.5D-01, 2.4D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.931527 3 C s 10 9.213068 1 C s
# 39 -7.408337 2 C s 14 6.284402 1 C s
# 68 5.763945 3 C s 138 -5.752382 5 O s
# 109 -5.448001 4 Cl s 225 -4.967954 11 H s
# 45 4.902951 2 C py 43 -4.089093 2 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.185967D-01
# MO Center= -2.1D-02, -5.3D-01, 6.8D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 24.519032 2 C s 39 11.729151 2 C s
# 72 -7.685099 3 C s 205 -6.070366 9 H s
# 14 -4.803266 1 C s 206 -3.698370 9 H s
# 93 -3.509619 4 Cl s 138 -3.258711 5 O s
# 235 -3.250525 12 H s 40 -3.095023 2 C px
#
# Vector 94 Occ=0.000000D+00 E= 6.303128D-01
# MO Center= 3.3D-01, -1.1D-01, -1.8D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 25.473023 1 C s 43 -14.490131 2 C s
# 46 7.210858 2 C pz 68 6.406555 3 C s
# 93 6.125737 4 Cl s 109 -5.083303 4 Cl s
# 17 4.879578 1 C pz 74 3.731099 3 C py
# 42 -3.558775 2 C pz 72 -2.951633 3 C s
#
# Vector 95 Occ=0.000000D+00 E= 6.459510D-01
# MO Center= 3.4D-01, -5.7D-01, -3.9D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.583573 3 C s 43 -19.492749 2 C s
# 109 -6.618909 4 Cl s 14 4.932106 1 C s
# 75 -3.853173 3 C pz 215 -3.747247 10 H s
# 44 -3.684220 2 C px 39 3.525748 2 C s
# 11 2.858313 1 C px 12 -2.624375 1 C py
#
# Vector 96 Occ=0.000000D+00 E= 6.529994D-01
# MO Center= 2.3D-01, 1.2D-01, -6.0D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.943428 1 C s 39 5.460150 2 C s
# 10 5.379102 1 C s 195 -5.002869 8 H s
# 167 -4.390705 6 O s 68 -4.260022 3 C s
# 13 -2.260672 1 C pz 138 -1.916802 5 O s
# 15 -1.892149 1 C px 205 -1.666944 9 H s
#
# Vector 97 Occ=0.000000D+00 E= 6.726744D-01
# MO Center= 1.5D-01, 7.1D-02, 3.6D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.004065 1 C s 39 14.514718 2 C s
# 43 -14.233825 2 C s 72 -9.148447 3 C s
# 109 8.814078 4 Cl s 93 -5.322898 4 Cl s
# 138 -4.377142 5 O s 74 -4.053413 3 C py
# 17 3.669691 1 C pz 35 -3.651481 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.910334D-01
# MO Center= 1.9D-01, -3.6D-01, -1.4D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 15.369892 1 C s 167 -8.729139 6 O s
# 68 7.925696 3 C s 43 5.248932 2 C s
# 138 -5.121782 5 O s 39 -4.967829 2 C s
# 6 -4.371894 1 C s 40 -3.699592 2 C px
# 245 3.437351 13 H s 24 -2.709451 1 C dxx
#
# Vector 99 Occ=0.000000D+00 E= 7.024474D-01
# MO Center= 3.6D-02, -3.3D-01, 2.2D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.729411 3 C s 43 -18.589251 2 C s
# 39 14.009278 2 C s 68 -8.322476 3 C s
# 109 -5.367727 4 Cl s 138 -4.620316 5 O s
# 45 -4.568138 2 C py 46 -3.951972 2 C pz
# 35 -3.903745 2 C s 75 -3.898510 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.224305D-01
# MO Center= -1.1D-01, -8.4D-01, -7.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.744368 2 C s 14 -8.264180 1 C s
# 10 5.446151 1 C s 46 -3.006762 2 C pz
# 17 -2.929912 1 C pz 167 -2.646950 6 O s
# 163 -2.281676 6 O s 45 2.089881 2 C py
# 72 -1.917393 3 C s 12 -1.802945 1 C py
#
# Vector 101 Occ=0.000000D+00 E= 7.550260D-01
# MO Center= 3.9D-02, 1.4D-01, 6.4D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.314325 1 C s 43 -7.459420 2 C s
# 138 -7.224934 5 O s 14 6.955956 1 C s
# 167 -4.968514 6 O s 72 4.608499 3 C s
# 39 4.038889 2 C s 235 3.053146 12 H s
# 68 3.015082 3 C s 69 -2.704428 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.186646D-01
# MO Center= -4.6D-01, -1.8D-01, 1.8D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 13.020385 2 C s 10 -10.696693 1 C s
# 68 -6.178541 3 C s 14 -5.812232 1 C s
# 43 4.483399 2 C s 72 3.933257 3 C s
# 167 3.310515 6 O s 6 2.951484 1 C s
# 35 -2.902857 2 C s 134 -2.054167 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.429984D-01
# MO Center= 1.7D-01, 8.9D-01, 6.4D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 8.901017 4 Cl s 72 8.237112 3 C s
# 68 -6.603232 3 C s 43 -5.604651 2 C s
# 138 4.012297 5 O s 10 3.559100 1 C s
# 92 -3.401582 4 Cl s 45 -3.290847 2 C py
# 39 -2.903725 2 C s 107 -2.541691 4 Cl py
#
# Vector 104 Occ=0.000000D+00 E= 8.550084D-01
# MO Center= 1.5D-01, -7.3D-01, -4.2D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.440574 2 C s 10 -8.515831 1 C s
# 35 -3.064139 2 C s 13 -2.644798 1 C pz
# 40 2.202677 2 C px 6 2.018809 1 C s
# 43 -1.913236 2 C s 53 -1.708120 2 C dxx
# 56 -1.682591 2 C dyy 205 -1.533629 9 H s
#
# Vector 105 Occ=0.000000D+00 E= 8.644259D-01
# MO Center= 1.3D-01, -2.0D-02, 1.4D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.180674 3 C s 43 -5.551209 2 C s
# 14 5.305776 1 C s 39 -5.248255 2 C s
# 45 -4.655470 2 C py 167 -3.142992 6 O s
# 41 -3.084239 2 C py 64 -2.895268 3 C s
# 206 -2.480602 9 H s 205 -1.994931 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.024049D-01
# MO Center= 3.8D-02, -7.9D-01, -3.9D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.143391 1 C s 43 -6.919659 2 C s
# 39 -5.517578 2 C s 72 5.303335 3 C s
# 42 3.828501 2 C pz 14 3.515027 1 C s
# 45 -3.398437 2 C py 167 -3.218487 6 O s
# 6 -3.078946 1 C s 68 -2.853214 3 C s
#
# Vector 107 Occ=0.000000D+00 E= 9.213172D-01
# MO Center= -1.6D-01, -3.4D-01, 2.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.605078 3 C s 39 -5.085408 2 C s
# 138 4.797985 5 O s 93 -4.581579 4 Cl s
# 45 -3.941151 2 C py 41 -3.084331 2 C py
# 109 3.009253 4 Cl s 43 -2.972500 2 C s
# 134 -2.822372 5 O s 206 -2.514930 9 H s
#
# Vector 108 Occ=0.000000D+00 E= 9.360841D-01
# MO Center= 2.8D-01, -4.0D-01, -3.3D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.982150 2 C s 14 -4.596090 1 C s
# 72 -3.559951 3 C s 10 2.368280 1 C s
# 40 -2.295881 2 C px 93 2.186215 4 Cl s
# 134 -2.015407 5 O s 167 2.024126 6 O s
# 13 1.934240 1 C pz 11 1.731057 1 C px
#
# Vector 109 Occ=0.000000D+00 E= 9.877819D-01
# MO Center= -1.7D-01, -9.4D-01, -8.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.416590 2 C s 72 6.284884 3 C s
# 109 -3.934918 4 Cl s 42 -3.234036 2 C pz
# 10 -3.190405 1 C s 13 -2.925189 1 C pz
# 163 2.753021 6 O s 138 -2.700175 5 O s
# 167 -2.677548 6 O s 164 -2.649173 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.003048D+00
# MO Center= 2.9D-01, -4.3D-01, -9.2D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.213887 3 C s 68 -4.479052 3 C s
# 10 4.046982 1 C s 134 -3.734110 5 O s
# 12 -3.591497 1 C py 43 -2.741248 2 C s
# 41 2.715659 2 C py 167 -2.721649 6 O s
# 69 2.584269 3 C px 39 2.451751 2 C s
#
# Vector 111 Occ=0.000000D+00 E= 1.030125D+00
# MO Center= -1.5D-01, -5.2D-01, -5.2D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.330094 2 C s 138 -5.804116 5 O s
# 167 -3.361823 6 O s 14 -3.168354 1 C s
# 40 -3.034218 2 C px 45 2.935495 2 C py
# 46 -2.659790 2 C pz 72 2.508502 3 C s
# 109 -2.454552 4 Cl s 71 -2.115989 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.039455D+00
# MO Center= -3.9D-01, -6.4D-01, -3.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.564869 2 C s 14 -8.553182 1 C s
# 10 -4.814302 1 C s 39 4.389431 2 C s
# 93 -3.779675 4 Cl s 46 -3.376419 2 C pz
# 134 -2.577812 5 O s 163 2.539717 6 O s
# 45 2.291924 2 C py 135 -2.107513 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.076417D+00
# MO Center= 1.2D-01, -4.7D-01, -4.7D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.425456 2 C s 39 6.053749 2 C s
# 138 -5.058903 5 O s 72 -4.820519 3 C s
# 68 -4.576440 3 C s 14 -3.913016 1 C s
# 10 -3.788647 1 C s 93 3.247787 4 Cl s
# 42 -2.995392 2 C pz 11 2.912092 1 C px
#
# Vector 114 Occ=0.000000D+00 E= 1.083914D+00
# MO Center= 2.4D-01, -8.3D-01, -6.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.516298 2 C s 10 3.782712 1 C s
# 14 -3.658165 1 C s 163 3.473416 6 O s
# 72 -3.142774 3 C s 138 -2.804005 5 O s
# 39 -2.471434 2 C s 68 -2.441448 3 C s
# 206 -2.356462 9 H s 244 -2.197401 13 H s
#
# Vector 115 Occ=0.000000D+00 E= 1.095911D+00
# MO Center= 2.5D-01, -7.7D-01, -8.9D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.976935 2 C s 14 -17.855783 1 C s
# 10 -7.611812 1 C s 167 7.129057 6 O s
# 45 4.670325 2 C py 39 4.597601 2 C s
# 72 -4.556297 3 C s 138 -4.189589 5 O s
# 46 -2.901574 2 C pz 68 -2.891060 3 C s
#
# Vector 116 Occ=0.000000D+00 E= 1.104366D+00
# MO Center= 1.2D-01, -6.6D-01, -6.9D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.562361 1 C s 134 3.621898 5 O s
# 10 2.906719 1 C s 46 2.145078 2 C pz
# 93 2.074628 4 Cl s 138 -2.057772 5 O s
# 69 1.943822 3 C px 109 -1.645210 4 Cl s
# 11 -1.604289 1 C px 68 -1.568913 3 C s
#
# Vector 117 Occ=0.000000D+00 E= 1.113950D+00
# MO Center= -6.9D-01, -8.1D-01, 1.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.915299 2 C s 14 -9.967267 1 C s
# 138 -8.657401 5 O s 45 4.668451 2 C py
# 10 -3.706217 1 C s 39 2.876706 2 C s
# 109 -2.754228 4 Cl s 72 -2.489382 3 C s
# 134 2.298133 5 O s 17 -2.150362 1 C pz
#
# Vector 118 Occ=0.000000D+00 E= 1.131119D+00
# MO Center= 3.6D-02, -7.9D-01, -4.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -8.221564 2 C s 43 -8.177194 2 C s
# 10 7.833733 1 C s 68 4.842024 3 C s
# 14 4.485224 1 C s 163 -2.747391 6 O s
# 42 2.331011 2 C pz 72 2.203976 3 C s
# 134 2.144149 5 O s 12 -2.088130 1 C py
#
# Vector 119 Occ=0.000000D+00 E= 1.151352D+00
# MO Center= 7.6D-02, -7.9D-01, -6.5D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.443275 2 C s 14 -8.756727 1 C s
# 163 -8.533325 6 O s 10 5.222301 1 C s
# 138 -4.279642 5 O s 167 3.781498 6 O s
# 68 2.769681 3 C s 11 -2.573879 1 C px
# 46 -2.053869 2 C pz 159 2.037326 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.154256D+00
# MO Center= -4.2D-02, -6.8D-01, -1.7D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.524074 1 C s 14 -4.063397 1 C s
# 39 -3.507913 2 C s 41 3.035228 2 C py
# 68 -2.450416 3 C s 167 2.322678 6 O s
# 71 2.085077 3 C pz 6 -1.900674 1 C s
# 46 -1.821811 2 C pz 42 1.760781 2 C pz
#
# Vector 121 Occ=0.000000D+00 E= 1.176328D+00
# MO Center= -1.2D-01, -1.2D+00, -1.1D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.573238 2 C s 72 -8.721209 3 C s
# 10 -8.279847 1 C s 39 6.068614 2 C s
# 14 -5.541424 1 C s 68 -4.852226 3 C s
# 44 3.776300 2 C px 167 3.615395 6 O s
# 46 3.442797 2 C pz 134 -2.859816 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.193679D+00
# MO Center= -3.4D-02, -6.0D-01, -2.6D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.848991 2 C s 14 -7.624924 1 C s
# 163 -6.362764 6 O s 134 -5.213006 5 O s
# 72 -5.155959 3 C s 45 4.438076 2 C py
# 167 3.635724 6 O s 41 2.990288 2 C py
# 15 2.854393 1 C px 68 -2.721821 3 C s
#
# Vector 123 Occ=0.000000D+00 E= 1.217867D+00
# MO Center= 3.6D-01, -4.7D-01, 4.3D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.756757 3 C s 40 -5.086340 2 C px
# 68 3.576929 3 C s 138 -2.312768 5 O s
# 134 -2.285504 5 O s 43 -2.226180 2 C s
# 70 -2.044752 3 C py 35 -1.988291 2 C s
# 109 -1.949272 4 Cl s 86 1.799936 3 C dyz
#
# Vector 124 Occ=0.000000D+00 E= 1.221828D+00
# MO Center= 1.8D-01, -6.3D-01, -2.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.410354 5 O s 68 -4.793420 3 C s
# 72 -3.961054 3 C s 138 -3.587345 5 O s
# 45 2.925838 2 C py 43 2.818762 2 C s
# 10 2.646889 1 C s 11 -2.475343 1 C px
# 39 -2.392148 2 C s 42 2.002206 2 C pz
#
# Vector 125 Occ=0.000000D+00 E= 1.230004D+00
# MO Center= 3.3D-01, -2.4D-01, -1.4D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.652528 1 C s 39 -7.356795 2 C s
# 43 -6.678799 2 C s 14 6.571566 1 C s
# 68 6.442557 3 C s 72 5.216033 3 C s
# 167 -3.500138 6 O s 93 -2.925682 4 Cl s
# 11 -2.677766 1 C px 45 -2.570267 2 C py
#
# Vector 126 Occ=0.000000D+00 E= 1.265743D+00
# MO Center= -1.5D-01, -6.6D-01, -1.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.895678 3 C s 43 -6.460134 2 C s
# 68 6.108071 3 C s 134 3.060682 5 O s
# 109 -2.837396 4 Cl s 14 2.324871 1 C s
# 225 -2.283084 11 H s 42 -2.267129 2 C pz
# 138 -1.989846 5 O s 11 1.967053 1 C px
#
# Vector 127 Occ=0.000000D+00 E= 1.271615D+00
# MO Center= 3.8D-01, -4.6D-01, 1.6D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.215892 2 C s 39 5.875382 2 C s
# 68 -5.644813 3 C s 14 -4.736812 1 C s
# 134 -3.682090 5 O s 138 -2.473041 5 O s
# 64 2.377594 3 C s 40 -2.285246 2 C px
# 82 2.048033 3 C dxx 70 1.980410 3 C py
#
# Vector 128 Occ=0.000000D+00 E= 1.307425D+00
# MO Center= 4.5D-01, -2.9D-01, -2.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.511966 1 C s 43 -6.263518 2 C s
# 68 -5.546019 3 C s 10 5.208949 1 C s
# 13 3.799252 1 C pz 64 3.604118 3 C s
# 70 -2.726011 3 C py 196 -2.635989 8 H s
# 87 2.618400 3 C dzz 35 -2.581552 2 C s
#
# Vector 129 Occ=0.000000D+00 E= 1.310404D+00
# MO Center= 2.8D-01, -4.6D-01, -5.3D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.592964 3 C s 10 -6.051785 1 C s
# 43 6.069132 2 C s 71 -4.019442 3 C pz
# 14 -2.907860 1 C s 93 -2.806275 4 Cl s
# 64 -2.736186 3 C s 42 -2.574901 2 C pz
# 138 -2.465524 5 O s 215 -2.119972 10 H s
#
# Vector 130 Occ=0.000000D+00 E= 1.330853D+00
# MO Center= 2.1D-01, -4.2D-01, -2.3D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.755071 3 C s 14 -5.368446 1 C s
# 10 -4.426091 1 C s 41 4.102630 2 C py
# 39 3.946891 2 C s 68 -3.465297 3 C s
# 109 -3.085817 4 Cl s 43 2.830702 2 C s
# 215 -2.558026 10 H s 12 -2.299964 1 C py
#
# Vector 131 Occ=0.000000D+00 E= 1.364596D+00
# MO Center= 2.2D-01, -5.2D-01, 3.8D-04, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.786052 2 C s 134 4.497930 5 O s
# 13 4.251854 1 C pz 68 -4.259121 3 C s
# 43 -4.023804 2 C s 42 3.744355 2 C pz
# 167 3.400956 6 O s 71 3.135258 3 C pz
# 163 2.700706 6 O s 12 2.363010 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391737D+00
# MO Center= 1.7D-01, -3.1D-01, -1.4D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.445022 2 C s 68 4.710265 3 C s
# 163 -4.146765 6 O s 10 -3.821208 1 C s
# 72 -3.434261 3 C s 14 -2.332738 1 C s
# 6 2.317734 1 C s 69 -2.191349 3 C px
# 195 2.095591 8 H s 29 2.062210 1 C dzz
#
# Vector 133 Occ=0.000000D+00 E= 1.403912D+00
# MO Center= 2.5D-01, -5.2D-01, 9.3D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.409531 6 O s 134 -3.649160 5 O s
# 39 3.566063 2 C s 6 -3.014839 1 C s
# 10 2.586034 1 C s 45 -2.441319 2 C py
# 27 -2.129117 1 C dyy 41 2.128706 2 C py
# 29 -2.107726 1 C dzz 13 1.958306 1 C pz
#
# Vector 134 Occ=0.000000D+00 E= 1.415210D+00
# MO Center= 2.3D-02, -8.4D-01, -3.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.828426 1 C s 43 -8.461751 2 C s
# 14 7.039053 1 C s 68 6.983602 3 C s
# 39 -5.835414 2 C s 6 -3.614577 1 C s
# 167 -3.351384 6 O s 235 3.141893 12 H s
# 27 -2.934781 1 C dyy 41 -2.721795 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.427147D+00
# MO Center= -1.4D-02, -9.8D-01, -6.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.848645 1 C s 14 7.856096 1 C s
# 72 -5.351836 3 C s 39 3.616256 2 C s
# 43 -3.346683 2 C s 109 3.083764 4 Cl s
# 167 -2.848991 6 O s 6 -2.788699 1 C s
# 134 -2.558356 5 O s 24 -2.234778 1 C dxx
#
# Vector 136 Occ=0.000000D+00 E= 1.452617D+00
# MO Center= 3.1D-01, -6.9D-01, 3.3D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.605240 1 C s 68 -4.580647 3 C s
# 194 3.008396 8 H s 138 2.982477 5 O s
# 6 -2.546795 1 C s 225 2.520652 11 H s
# 43 2.485229 2 C s 12 -2.346164 1 C py
# 27 -2.334441 1 C dyy 39 -2.289633 2 C s
#
# Vector 137 Occ=0.000000D+00 E= 1.464723D+00
# MO Center= 4.3D-01, -7.8D-01, -3.9D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.525281 2 C s 10 5.542320 1 C s
# 205 -3.458457 9 H s 72 -3.425511 3 C s
# 11 -3.358428 1 C px 134 -2.947454 5 O s
# 194 -2.898269 8 H s 195 -2.861587 8 H s
# 39 -2.444932 2 C s 45 -2.453602 2 C py
#
# Vector 138 Occ=0.000000D+00 E= 1.472839D+00
# MO Center= -1.2D-02, -4.1D-01, 4.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.018343 3 C s 42 4.489216 2 C pz
# 64 -3.788558 3 C s 72 3.700780 3 C s
# 87 -3.244336 3 C dzz 134 -2.872227 5 O s
# 138 -2.675252 5 O s 39 -2.660488 2 C s
# 82 -2.647982 3 C dxx 235 2.629478 12 H s
#
# Vector 139 Occ=0.000000D+00 E= 1.486992D+00
# MO Center= -1.0D-01, -2.0D-01, -4.5D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.680808 2 C s 14 -4.566858 1 C s
# 72 3.622761 3 C s 10 3.393196 1 C s
# 35 -3.325687 2 C s 11 -2.986185 1 C px
# 6 -2.932758 1 C s 235 -2.747607 12 H s
# 41 2.674827 2 C py 184 2.648730 7 H s
#
# Vector 140 Occ=0.000000D+00 E= 1.526296D+00
# MO Center= 8.3D-01, -1.7D-01, 4.4D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.189331 3 C s 85 -3.642025 3 C dyy
# 87 -3.486632 3 C dzz 64 -3.295618 3 C s
# 14 3.272668 1 C s 39 -3.029651 2 C s
# 215 -2.943360 10 H s 185 -2.716958 7 H s
# 82 -2.656326 3 C dxx 45 2.385546 2 C py
#
# Vector 141 Occ=0.000000D+00 E= 1.551598D+00
# MO Center= 3.6D-01, -4.2D-01, -1.8D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.023989 3 C s 68 -4.392065 3 C s
# 64 4.009846 3 C s 184 -3.375585 7 H s
# 24 3.257403 1 C dxx 82 3.158327 3 C dxx
# 6 2.705969 1 C s 39 -2.597979 2 C s
# 87 2.449633 3 C dzz 85 2.437059 3 C dyy
#
# Vector 142 Occ=0.000000D+00 E= 1.569067D+00
# MO Center= 3.8D-01, -7.3D-01, 4.3D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.935874 3 C s 39 9.089817 2 C s
# 14 -5.291792 1 C s 205 -4.436639 9 H s
# 45 -4.378956 2 C py 41 -3.714394 2 C py
# 64 3.184417 3 C s 204 -2.935005 9 H s
# 214 -2.948089 10 H s 215 -2.832082 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593783D+00
# MO Center= 1.7D-01, -4.2D-01, -1.8D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.155466 2 C s 10 8.460272 1 C s
# 14 8.388733 1 C s 72 -5.453571 3 C s
# 58 -4.274463 2 C dzz 35 -4.194227 2 C s
# 167 -3.584118 6 O s 195 -3.260557 8 H s
# 53 -3.050943 2 C dxx 138 -3.013676 5 O s
#
# Vector 144 Occ=0.000000D+00 E= 1.614613D+00
# MO Center= 1.9D-01, -4.9D-01, 1.8D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.880045 3 C s 43 -10.165411 2 C s
# 10 9.661323 1 C s 167 -4.646254 6 O s
# 6 -4.189799 1 C s 138 -4.109970 5 O s
# 24 -3.564076 1 C dxx 204 2.930613 9 H s
# 224 -2.872230 11 H s 56 -2.701734 2 C dyy
#
# Vector 145 Occ=0.000000D+00 E= 1.620920D+00
# MO Center= 1.5D-01, -4.4D-01, -4.3D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.540409 3 C s 39 -4.395387 2 C s
# 42 -2.836493 2 C pz 93 2.706923 4 Cl s
# 43 2.691354 2 C s 82 -2.651009 3 C dxx
# 41 -2.374298 2 C py 53 2.002524 2 C dxx
# 64 -1.892057 3 C s 28 1.880707 1 C dyz
#
# Vector 146 Occ=0.000000D+00 E= 1.639479D+00
# MO Center= 7.3D-02, -5.8D-01, -2.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 27.359196 2 C s 10 -16.686589 1 C s
# 35 -9.020259 2 C s 68 -7.825435 3 C s
# 56 -7.746724 2 C dyy 6 6.120575 1 C s
# 14 5.669799 1 C s 58 -5.529823 2 C dzz
# 53 -5.376853 2 C dxx 27 4.767714 1 C dyy
#
# Vector 147 Occ=0.000000D+00 E= 1.701472D+00
# MO Center= -1.0D-01, -5.8D-01, -5.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.112544 1 C s 39 -8.087284 2 C s
# 35 3.301464 2 C s 43 3.263736 2 C s
# 204 -3.276813 9 H s 57 -3.208407 2 C dyz
# 56 2.952562 2 C dyy 24 -2.922259 1 C dxx
# 134 2.904583 5 O s 41 -2.705686 2 C py
#
# Vector 148 Occ=0.000000D+00 E= 1.804386D+00
# MO Center= 1.1D-01, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.894727 4 Cl s 72 8.766716 3 C s
# 109 -7.387164 4 Cl s 43 -6.801161 2 C s
# 68 -5.378686 3 C s 122 -5.208867 4 Cl dyy
# 119 -5.069334 4 Cl dxx 124 -5.065105 4 Cl dzz
# 14 3.817529 1 C s 10 3.244626 1 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.862629D+00
# MO Center= -3.0D-01, -8.8D-01, -9.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.645808 2 C s 14 -6.957687 1 C s
# 39 6.078607 2 C s 68 -3.368731 3 C s
# 41 2.607660 2 C py 57 1.734550 2 C dyz
# 72 -1.669028 3 C s 35 -1.619194 2 C s
# 45 1.456718 2 C py 93 1.431389 4 Cl s
#
# Vector 150 Occ=0.000000D+00 E= 1.903663D+00
# MO Center= -5.6D-01, -1.0D+00, -8.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.411954 3 C s 14 -1.828912 1 C s
# 39 1.651781 2 C s 10 -1.508847 1 C s
# 43 -1.350438 2 C s 27 1.325654 1 C dyy
# 6 1.286369 1 C s 152 1.284263 5 O dyz
# 134 1.246076 5 O s 138 -1.204552 5 O s
#
# Vector 151 Occ=0.000000D+00 E= 1.990428D+00
# MO Center= -2.3D-01, -1.0D+00, -7.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.679630 3 C s 43 4.591159 2 C s
# 42 -2.060328 2 C pz 46 1.512448 2 C pz
# 54 -1.242936 2 C dxy 224 -1.159613 11 H s
# 14 1.068965 1 C s 74 0.976774 3 C py
# 150 0.942506 5 O dxz 134 -0.904035 5 O s
#
# Vector 152 Occ=0.000000D+00 E= 2.036715D+00
# MO Center= -3.6D-01, -7.7D-01, -6.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.638069 2 C s 10 3.944308 1 C s
# 68 -3.594148 3 C s 72 -3.462715 3 C s
# 55 2.528037 2 C dxz 14 -2.375700 1 C s
# 24 -1.941254 1 C dxx 93 -1.614748 4 Cl s
# 109 1.551123 4 Cl s 25 -1.527041 1 C dxy
#
# Vector 153 Occ=0.000000D+00 E= 2.124134D+00
# MO Center= -8.2D-01, -7.5D-01, -2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.094211 1 C s 72 3.452639 3 C s
# 39 -3.189811 2 C s 134 -2.685012 5 O s
# 35 2.321225 2 C s 54 -2.297469 2 C dxy
# 204 -2.038682 9 H s 43 1.822935 2 C s
# 41 -1.789637 2 C py 135 -1.793435 5 O px
#
# Vector 154 Occ=0.000000D+00 E= 2.187887D+00
# MO Center= -1.4D-01, -1.0D+00, -1.3D+00, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.639233 1 C s 163 -2.141767 6 O s
# 26 1.925506 1 C dxz 68 1.836572 3 C s
# 10 1.777167 1 C s 167 -1.663224 6 O s
# 138 -1.563820 5 O s 43 -1.519904 2 C s
# 165 -1.415499 6 O py 55 1.352273 2 C dxz
#
# Vector 155 Occ=0.000000D+00 E= 2.226201D+00
# MO Center= 2.2D-01, -1.1D+00, -1.5D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.450251 6 O s 43 -4.579802 2 C s
# 10 -4.396684 1 C s 28 -2.266923 1 C dyz
# 12 2.112607 1 C py 134 2.008820 5 O s
# 165 1.821476 6 O py 166 1.778515 6 O pz
# 13 1.525345 1 C pz 14 1.531435 1 C s
#
# Vector 156 Occ=0.000000D+00 E= 2.271837D+00
# MO Center= -5.4D-01, -3.0D-01, -1.6D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.290871 2 C s 39 4.700573 2 C s
# 134 -4.005154 5 O s 138 -3.603621 5 O s
# 40 -3.470654 2 C px 163 -3.150710 6 O s
# 135 -2.895659 5 O px 109 -2.776232 4 Cl s
# 68 2.450558 3 C s 45 2.311961 2 C py
#
# Vector 157 Occ=0.000000D+00 E= 2.319740D+00
# MO Center= 1.7D-02, 1.2D+00, 4.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.894143 2 C s 163 3.049502 6 O s
# 244 -2.933685 13 H s 134 -1.947333 5 O s
# 103 -1.859950 4 Cl px 72 -1.704365 3 C s
# 100 1.645977 4 Cl px 164 -1.647957 6 O px
# 14 -1.443790 1 C s 106 1.219005 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.325691D+00
# MO Center= -4.8D-03, -7.1D-01, -1.1D+00, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.071861 6 O s 244 -6.956104 13 H s
# 164 -3.978545 6 O px 134 -2.844287 5 O s
# 250 -2.806686 13 H px 167 -2.310428 6 O s
# 245 1.981775 13 H s 168 1.565430 6 O px
# 15 -1.463532 1 C px 72 1.393254 3 C s
#
# Vector 159 Occ=0.000000D+00 E= 2.364676D+00
# MO Center= -7.7D-01, -1.3D-01, 4.4D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.358500 2 C s 234 6.586515 12 H s
# 134 -6.437707 5 O s 72 -4.788118 3 C s
# 136 -3.866233 5 O py 14 -3.533417 1 C s
# 241 -2.584876 12 H py 39 -2.179764 2 C s
# 244 1.910741 13 H s 35 1.535722 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.378007D+00
# MO Center= 5.5D-02, 1.5D+00, 7.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.898934 2 C s 39 -3.934955 2 C s
# 72 -3.106975 3 C s 14 -2.766394 1 C s
# 134 2.388871 5 O s 105 -1.954442 4 Cl pz
# 102 1.642693 4 Cl pz 41 -1.464324 2 C py
# 108 1.295472 4 Cl pz 56 1.151309 2 C dyy
#
# Vector 161 Occ=0.000000D+00 E= 2.426331D+00
# MO Center= 1.0D-01, 1.7D+00, 9.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.272130 2 C s 39 5.031884 2 C s
# 14 -4.040036 1 C s 10 -2.921445 1 C s
# 68 -2.810440 3 C s 134 -2.175954 5 O s
# 115 1.837478 4 Cl dxz 121 -1.366657 4 Cl dxz
# 72 -1.355568 3 C s 45 1.300316 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.446292D+00
# MO Center= -1.1D-01, 1.2D+00, 7.0D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.138221 2 C s 134 4.321903 5 O s
# 234 -3.653312 12 H s 68 -3.583440 3 C s
# 136 2.151656 5 O py 35 -1.939109 2 C s
# 71 1.540656 3 C pz 10 -1.526084 1 C s
# 109 -1.479652 4 Cl s 241 1.436424 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.463849D+00
# MO Center= -4.0D-02, 9.0D-01, 6.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 11.323373 2 C s 10 -3.748115 1 C s
# 68 -2.995068 3 C s 35 -2.975455 2 C s
# 138 -2.845879 5 O s 56 -2.550657 2 C dyy
# 43 2.519047 2 C s 58 -2.081450 2 C dzz
# 41 1.886421 2 C py 104 1.847580 4 Cl py
#
# Vector 164 Occ=0.000000D+00 E= 2.531124D+00
# MO Center= 1.3D-01, 1.4D+00, 9.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.065798 2 C s 14 -2.107358 1 C s
# 114 -1.460181 4 Cl dxy 138 -1.428630 5 O s
# 120 1.297446 4 Cl dxy 45 1.244592 2 C py
# 39 1.203019 2 C s 215 -1.130469 10 H s
# 40 -1.122863 2 C px 73 1.066897 3 C px
#
# Vector 165 Occ=0.000000D+00 E= 2.607300D+00
# MO Center= 1.2D-01, 1.4D+00, 8.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.262667 2 C s 138 -2.344008 5 O s
# 10 -2.243608 1 C s 35 -2.078552 2 C s
# 41 2.048847 2 C py 56 -1.728915 2 C dyy
# 68 -1.713868 3 C s 163 1.721455 6 O s
# 43 1.653916 2 C s 123 -1.497211 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.640170D+00
# MO Center= 1.4D-01, -8.0D-01, -1.1D+00, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.341988 1 C s 43 -5.397891 2 C s
# 10 3.348494 1 C s 167 -2.581722 6 O s
# 163 2.304262 6 O s 93 2.288454 4 Cl s
# 184 2.028932 7 H s 45 -1.716768 2 C py
# 11 -1.611267 1 C px 194 -1.567020 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.697196D+00
# MO Center= -1.9D-01, 6.3D-01, 4.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -6.099281 4 Cl s 43 5.778424 2 C s
# 68 4.715396 3 C s 39 -3.561285 2 C s
# 138 -2.592501 5 O s 14 -2.451251 1 C s
# 134 2.180144 5 O s 10 1.653730 1 C s
# 119 1.644287 4 Cl dxx 124 1.606822 4 Cl dzz
#
# Vector 168 Occ=0.000000D+00 E= 2.712356D+00
# MO Center= -3.9D-01, -7.5D-02, 1.8D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.145048 2 C s 72 -9.932385 3 C s
# 14 -7.232375 1 C s 39 -5.146956 2 C s
# 45 3.250510 2 C py 93 2.392776 4 Cl s
# 134 2.003921 5 O s 224 -1.885742 11 H s
# 138 -1.803825 5 O s 68 -1.522108 3 C s
#
# Vector 169 Occ=0.000000D+00 E= 2.781183D+00
# MO Center= 5.0D-01, -3.0D-01, 6.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.773662 3 C s 214 3.304802 10 H s
# 204 -2.641667 9 H s 68 -2.543441 3 C s
# 138 -2.310801 5 O s 10 2.049542 1 C s
# 109 -1.967681 4 Cl s 69 -1.641150 3 C px
# 41 -1.632300 2 C py 42 1.605163 2 C pz
#
# Vector 170 Occ=0.000000D+00 E= 2.811470D+00
# MO Center= 9.9D-02, -1.2D-01, 6.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.835273 11 H s 69 2.282699 3 C px
# 194 -1.789700 8 H s 163 -1.603541 6 O s
# 71 -1.580399 3 C pz 14 -1.544036 1 C s
# 214 -1.500855 10 H s 72 1.203647 3 C s
# 232 -1.142203 11 H pz 244 -1.143134 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847864D+00
# MO Center= 8.6D-01, -5.7D-01, -5.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.116304 1 C s 184 3.996848 7 H s
# 43 -3.846921 2 C s 68 2.428070 3 C s
# 41 -2.186477 2 C py 11 -2.140671 1 C px
# 204 -1.577580 9 H s 10 -1.542957 1 C s
# 39 -1.490974 2 C s 194 1.364605 8 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.931664D+00
# MO Center= 8.8D-02, -3.5D-01, -4.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.935299 2 C s 35 -2.439440 2 C s
# 134 -2.331558 5 O s 194 -2.210256 8 H s
# 184 2.143299 7 H s 224 -2.006034 11 H s
# 72 -1.888044 3 C s 244 -1.799517 13 H s
# 56 -1.538736 2 C dyy 58 -1.520083 2 C dzz
#
# Vector 173 Occ=0.000000D+00 E= 3.010425D+00
# MO Center= 2.7D-01, -8.7D-01, 2.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.719398 9 H s 41 4.055664 2 C py
# 14 3.465904 1 C s 134 -2.352315 5 O s
# 43 -2.027920 2 C s 39 1.800068 2 C s
# 56 -1.627351 2 C dyy 10 -1.569647 1 C s
# 72 1.567012 3 C s 35 -1.389411 2 C s
#
# Vector 174 Occ=0.000000D+00 E= 3.051451D+00
# MO Center= 4.1D-01, -3.4D-01, 1.6D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.489878 2 C s 194 -3.547605 8 H s
# 68 -3.193831 3 C s 14 -3.091831 1 C s
# 10 2.953649 1 C s 72 -2.693023 3 C s
# 214 2.650440 10 H s 163 -2.278128 6 O s
# 167 2.069700 6 O s 138 -1.897995 5 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.140424D+00
# MO Center= 2.5D-01, -6.6D-01, 2.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.525891 1 C s 204 -3.284743 9 H s
# 224 -3.230251 11 H s 41 -2.726317 2 C py
# 68 2.661564 3 C s 167 -2.100870 6 O s
# 72 -1.977270 3 C s 14 1.949650 1 C s
# 43 1.773884 2 C s 69 -1.506601 3 C px
#
# Vector 176 Occ=0.000000D+00 E= 3.195532D+00
# MO Center= 5.4D-02, -4.2D-01, 4.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.379716 5 O s 43 3.359798 2 C s
# 214 -2.514580 10 H s 138 -2.497371 5 O s
# 10 2.073689 1 C s 68 1.597898 3 C s
# 72 -1.463151 3 C s 151 -1.367761 5 O dyy
# 69 1.218653 3 C px 153 -1.193032 5 O dzz
#
# Vector 177 Occ=0.000000D+00 E= 3.200062D+00
# MO Center= 4.7D-01, -8.2D-01, -8.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.661043 1 C s 43 -5.852900 2 C s
# 163 5.567041 6 O s 167 -3.767032 6 O s
# 39 3.405281 2 C s 68 -2.248771 3 C s
# 177 -1.799303 6 O dxx 180 -1.610194 6 O dyy
# 194 -1.607501 8 H s 182 -1.549995 6 O dzz
#
# Vector 178 Occ=0.000000D+00 E= 3.271574D+00
# MO Center= 3.1D-01, -6.9D-01, -6.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.298985 6 O s 43 -4.679842 2 C s
# 14 4.405328 1 C s 167 -3.210807 6 O s
# 72 2.424407 3 C s 214 1.526966 10 H s
# 177 -1.423584 6 O dxx 244 -1.400040 13 H s
# 204 1.312471 9 H s 134 1.297767 5 O s
#
# Vector 179 Occ=0.000000D+00 E= 3.307404D+00
# MO Center= -5.5D-01, -5.5D-01, -2.0D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 8.112618 5 O s 43 5.597187 2 C s
# 138 -5.207421 5 O s 14 -2.256759 1 C s
# 151 -2.180751 5 O dyy 153 -2.077102 5 O dzz
# 10 -1.994425 1 C s 148 -1.984704 5 O dxx
# 184 1.941315 7 H s 45 1.692137 2 C py
#
# Vector 180 Occ=0.000000D+00 E= 3.349217D+00
# MO Center= 4.9D-01, -3.1D-02, 4.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.295075 3 C s 42 -2.383756 2 C pz
# 70 -2.188726 3 C py 41 -2.054566 2 C py
# 39 -1.944702 2 C s 72 1.919423 3 C s
# 71 -1.801870 3 C pz 86 1.686888 3 C dyz
# 194 -1.610117 8 H s 66 -1.294489 3 C py
#
# Vector 181 Occ=0.000000D+00 E= 3.362117D+00
# MO Center= 3.8D-01, -1.6D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.333731 1 C s 163 -3.896803 6 O s
# 214 2.334357 10 H s 72 2.271168 3 C s
# 68 2.240357 3 C s 64 -1.958615 3 C s
# 224 1.833001 11 H s 82 -1.765758 3 C dxx
# 138 -1.769708 5 O s 194 -1.542581 8 H s
#
# Vector 182 Occ=0.000000D+00 E= 3.404389D+00
# MO Center= 3.8D-01, -4.3D-01, -1.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.889962 1 C s 163 3.345784 6 O s
# 43 -2.991349 2 C s 68 -2.597507 3 C s
# 13 2.581731 1 C pz 64 2.312163 3 C s
# 14 2.296671 1 C s 39 -2.064800 2 C s
# 224 -1.841944 11 H s 42 1.789706 2 C pz
#
# Vector 183 Occ=0.000000D+00 E= 3.456695D+00
# MO Center= 4.0D-01, -4.1D-01, 1.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.822764 2 C s 163 -4.696478 6 O s
# 14 -3.019643 1 C s 39 -2.462023 2 C s
# 134 1.921360 5 O s 72 -1.894156 3 C s
# 184 1.885242 7 H s 10 1.795951 1 C s
# 138 -1.508216 5 O s 11 -1.402469 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.486532D+00
# MO Center= 1.1D-01, -6.1D-01, 3.1D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.605473 5 O s 43 -3.510576 2 C s
# 163 3.070135 6 O s 14 3.003570 1 C s
# 40 2.548267 2 C px 135 1.878298 5 O px
# 39 -1.818851 2 C s 36 1.753549 2 C px
# 214 1.533251 10 H s 72 1.358990 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.498703D+00
# MO Center= 3.6D-01, -1.5D-01, 8.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.861343 5 O s 84 -1.329303 3 C dxz
# 39 -1.270417 2 C s 86 1.273972 3 C dyz
# 138 -1.190070 5 O s 163 -1.115298 6 O s
# 214 1.028336 10 H s 80 -1.004258 3 C dyz
# 72 0.988136 3 C s 65 -0.906659 3 C px
#
# Vector 186 Occ=0.000000D+00 E= 3.516132D+00
# MO Center= 4.2D-01, -3.9D-01, -1.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.884371 2 C s 72 -3.549475 3 C s
# 134 -2.712621 5 O s 224 -2.564801 11 H s
# 68 2.544202 3 C s 10 -1.772835 1 C s
# 42 -1.713888 2 C pz 25 -1.510147 1 C dxy
# 11 1.500088 1 C px 14 -1.452152 1 C s
#
# Vector 187 Occ=0.000000D+00 E= 3.534789D+00
# MO Center= 3.9D-01, -2.8D-01, 4.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.048366 1 C s 72 -2.841451 3 C s
# 204 2.737108 9 H s 214 2.393793 10 H s
# 35 -2.077400 2 C s 134 1.935206 5 O s
# 138 -1.605904 5 O s 64 -1.576006 3 C s
# 69 -1.566619 3 C px 68 1.522106 3 C s
#
# Vector 188 Occ=0.000000D+00 E= 3.565697D+00
# MO Center= 4.0D-01, -5.7D-01, -3.5D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 3.262229 6 O s 43 -2.908506 2 C s
# 13 2.297972 1 C pz 194 2.307894 8 H s
# 14 2.291910 1 C s 184 -2.245546 7 H s
# 39 -2.159960 2 C s 224 2.066773 11 H s
# 68 1.876021 3 C s 45 -1.857958 2 C py
#
# Vector 189 Occ=0.000000D+00 E= 3.596311D+00
# MO Center= 5.2D-01, -4.8D-01, -3.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.995223 3 C s 194 2.804918 8 H s
# 12 -2.227106 1 C py 41 1.943758 2 C py
# 8 -1.763843 1 C py 39 1.699395 2 C s
# 109 -1.546168 4 Cl s 25 1.476418 1 C dxy
# 43 -1.469868 2 C s 204 1.266325 9 H s
#
# Vector 190 Occ=0.000000D+00 E= 3.620709D+00
# MO Center= 2.9D-01, -4.5D-01, 1.8D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.481134 2 C dxz 214 2.228251 10 H s
# 68 -2.002674 3 C s 42 1.859786 2 C pz
# 184 -1.513322 7 H s 71 1.505067 3 C pz
# 69 -1.495780 3 C px 10 1.481787 1 C s
# 39 -1.383909 2 C s 86 -1.316389 3 C dyz
#
# Vector 191 Occ=0.000000D+00 E= 3.643313D+00
# MO Center= 2.9D-01, -5.7D-01, -3.0D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.574416 2 C s 10 6.962918 1 C s
# 43 -4.498504 2 C s 14 4.012325 1 C s
# 6 -3.158315 1 C s 41 -2.994138 2 C py
# 194 2.469048 8 H s 57 -2.352805 2 C dyz
# 167 -2.363843 6 O s 68 2.303411 3 C s
#
# Vector 192 Occ=0.000000D+00 E= 3.669119D+00
# MO Center= 3.7D-01, -7.4D-01, -7.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.100532 2 C dxz 10 1.970802 1 C s
# 39 -1.894022 2 C s 7 -1.761967 1 C px
# 13 1.648661 1 C pz 14 -1.607697 1 C s
# 72 1.588704 3 C s 40 -1.492007 2 C px
# 184 1.377202 7 H s 29 1.346600 1 C dzz
#
# Vector 193 Occ=0.000000D+00 E= 3.676588D+00
# MO Center= 1.1D-01, -7.3D-01, 2.2D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.764601 5 O s 43 2.061144 2 C s
# 58 1.939940 2 C dzz 54 -1.760098 2 C dxy
# 26 1.622774 1 C dxz 184 1.463341 7 H s
# 24 -1.335320 1 C dxx 6 -1.307659 1 C s
# 42 -1.259798 2 C pz 194 1.237053 8 H s
#
# Vector 194 Occ=0.000000D+00 E= 3.681973D+00
# MO Center= 5.3D-01, -3.9D-01, 3.7D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.424459 3 C s 14 3.349307 1 C s
# 43 -2.611655 2 C s 39 -2.288619 2 C s
# 57 -1.894967 2 C dyz 167 -1.498706 6 O s
# 224 -1.459521 11 H s 25 1.387218 1 C dxy
# 71 -1.364228 3 C pz 163 1.104992 6 O s
#
# Vector 195 Occ=0.000000D+00 E= 3.705003D+00
# MO Center= 2.0D-01, -6.2D-01, 7.2D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.153630 10 H s 57 2.065540 2 C dyz
# 194 1.938485 8 H s 224 -1.742698 11 H s
# 84 -1.716775 3 C dxz 54 -1.688542 2 C dxy
# 43 1.569820 2 C s 65 -1.472487 3 C px
# 28 1.374143 1 C dyz 26 -1.237860 1 C dxz
#
# Vector 196 Occ=0.000000D+00 E= 3.750839D+00
# MO Center= 1.6D-01, -5.5D-01, -3.3D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.009972 9 H s 56 -3.873419 2 C dyy
# 39 3.752749 2 C s 134 -3.488814 5 O s
# 184 2.911161 7 H s 35 -2.683050 2 C s
# 24 -2.159465 1 C dxx 40 -1.727827 2 C px
# 7 -1.641282 1 C px 6 -1.518119 1 C s
#
# Vector 197 Occ=0.000000D+00 E= 3.819523D+00
# MO Center= -5.9D-02, -4.2D-01, -5.2D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.955038 2 C s 58 -1.860939 2 C dzz
# 25 1.565337 1 C dxy 14 1.460945 1 C s
# 83 1.425099 3 C dxy 214 1.267457 10 H s
# 35 -1.237532 2 C s 65 -1.236449 3 C px
# 224 -1.214484 11 H s 37 -1.169250 2 C py
#
# Vector 198 Occ=0.000000D+00 E= 3.865086D+00
# MO Center= -4.8D-01, -1.5D+00, -1.4D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.582627 2 C s 39 4.148465 2 C s
# 14 -2.716616 1 C s 10 -1.867050 1 C s
# 42 -1.252578 2 C pz 109 -1.228059 4 Cl s
# 54 -1.020062 2 C dxy 17 -1.000910 1 C pz
# 248 -0.936584 13 H py 35 -0.876246 2 C s
#
# Vector 199 Occ=0.000000D+00 E= 3.892527D+00
# MO Center= -4.8D-01, -2.4D-01, 1.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.624455 3 C s 72 2.522008 3 C s
# 14 -2.244764 1 C s 10 -1.515484 1 C s
# 43 -1.300186 2 C s 64 -1.116122 3 C s
# 54 1.065487 2 C dxy 204 0.978611 9 H s
# 57 0.936061 2 C dyz 71 -0.881915 3 C pz
#
# Vector 200 Occ=0.000000D+00 E= 3.916918D+00
# MO Center= 3.2D-01, -3.7D-01, 1.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.957637 2 C s 14 -2.487219 1 C s
# 72 -2.351709 3 C s 39 1.872472 2 C s
# 134 -1.643905 5 O s 68 -1.550284 3 C s
# 205 -0.872892 9 H s 69 0.782535 3 C px
# 224 0.772935 11 H s 225 0.734947 11 H s
#
# Vector 201 Occ=0.000000D+00 E= 3.957234D+00
# MO Center= 5.1D-01, -1.9D-01, 1.1D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.080942 2 C s 72 -1.957737 3 C s
# 14 -1.502626 1 C s 69 -1.495863 3 C px
# 39 1.373756 2 C s 138 -1.184424 5 O s
# 41 -1.114723 2 C py 215 0.947922 10 H s
# 204 -0.936528 9 H s 205 -0.897768 9 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.994837D+00
# MO Center= 7.6D-01, -3.3D-01, -6.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.060174 2 C s 72 -1.822967 3 C s
# 39 1.395985 2 C s 163 0.970683 6 O s
# 45 0.941750 2 C py 93 -0.806381 4 Cl s
# 188 0.801949 7 H py 191 -0.797501 7 H py
# 25 0.755288 1 C dxy 195 -0.719429 8 H s
#
# Vector 203 Occ=0.000000D+00 E= 4.024079D+00
# MO Center= 8.1D-01, -4.9D-01, -1.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.499705 2 C s 204 -1.097688 9 H s
# 41 -1.082992 2 C py 10 0.825439 1 C s
# 205 -0.829475 9 H s 13 0.799894 1 C pz
# 14 -0.790489 1 C s 72 -0.747918 3 C s
# 189 0.718196 7 H pz 192 -0.704202 7 H pz
#
# Vector 204 Occ=0.000000D+00 E= 4.048264D+00
# MO Center= -3.9D-02, -4.6D-01, 5.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.334623 2 C s 72 -4.571715 3 C s
# 134 -2.378098 5 O s 14 -2.276747 1 C s
# 40 -1.771446 2 C px 41 -1.501033 2 C py
# 109 1.254103 4 Cl s 135 -1.217658 5 O px
# 71 -1.192444 3 C pz 204 -1.103162 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.076270D+00
# MO Center= 9.9D-02, -7.6D-01, 1.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.448221 3 C s 10 2.433842 1 C s
# 43 -2.426751 2 C s 39 -2.393377 2 C s
# 42 1.447031 2 C pz 11 -1.355266 1 C px
# 40 -1.039163 2 C px 109 -1.008106 4 Cl s
# 184 0.939749 7 H s 138 -0.877446 5 O s
#
# Vector 206 Occ=0.000000D+00 E= 4.101772D+00
# MO Center= 1.7D-01, -5.5D-01, 8.3D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.096383 1 C s 68 1.796672 3 C s
# 39 -1.596324 2 C s 43 -1.407630 2 C s
# 70 -1.003810 3 C py 10 0.946062 1 C s
# 167 -0.876375 6 O s 36 0.828980 2 C px
# 42 -0.794520 2 C pz 72 0.771105 3 C s
#
# Vector 207 Occ=0.000000D+00 E= 4.132369D+00
# MO Center= -1.0D-01, -9.8D-01, -3.7D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.997156 1 C s 10 1.866416 1 C s
# 72 -1.648099 3 C s 184 1.341151 7 H s
# 194 -1.064445 8 H s 12 1.050861 1 C py
# 204 -1.013996 9 H s 39 -1.007128 2 C s
# 46 1.007408 2 C pz 163 -0.850308 6 O s
#
# Vector 208 Occ=0.000000D+00 E= 4.163953D+00
# MO Center= 4.5D-01, -3.6D-01, 6.4D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.994653 3 C s 71 -1.889619 3 C pz
# 39 -1.835686 2 C s 134 1.536784 5 O s
# 72 -1.521573 3 C s 64 -1.406541 3 C s
# 93 -1.387416 4 Cl s 14 1.371055 1 C s
# 82 -1.138194 3 C dxx 13 -0.977734 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.207387D+00
# MO Center= 6.2D-01, -4.2D-01, -1.0D+00, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.168502 1 C s 163 -2.061383 6 O s
# 12 -1.778189 1 C py 11 -1.658860 1 C px
# 39 -1.554870 2 C s 13 -1.495227 1 C pz
# 42 1.090626 2 C pz 134 -1.084176 5 O s
# 167 -1.043614 6 O s 46 -0.842247 2 C pz
#
# Vector 210 Occ=0.000000D+00 E= 4.209326D+00
# MO Center= -1.6D-01, -5.2D-01, -2.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.433556 1 C s 14 2.121739 1 C s
# 68 2.032483 3 C s 39 -1.984937 2 C s
# 43 -1.620471 2 C s 235 1.619320 12 H s
# 41 -1.579060 2 C py 204 -1.493700 9 H s
# 11 -1.103587 1 C px 35 1.031821 2 C s
#
# Vector 211 Occ=0.000000D+00 E= 4.232204D+00
# MO Center= 4.5D-01, -3.3D-01, 8.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.580670 3 C s 68 2.643954 3 C s
# 14 -2.511938 1 C s 39 -1.967602 2 C s
# 42 1.657726 2 C pz 109 -1.274886 4 Cl s
# 10 -1.099005 1 C s 67 1.047092 3 C pz
# 40 0.912669 2 C px 204 -0.895184 9 H s
#
# Vector 212 Occ=0.000000D+00 E= 4.251102D+00
# MO Center= -3.1D-01, -1.3D+00, -1.6D+00, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.300595 3 C s 245 2.017003 13 H s
# 43 -1.705200 2 C s 109 -1.425770 4 Cl s
# 163 -1.401617 6 O s 235 1.237130 12 H s
# 12 -1.159424 1 C py 247 -1.045193 13 H px
# 41 1.021087 2 C py 10 -1.007114 1 C s
#
# Vector 213 Occ=0.000000D+00 E= 4.285955D+00
# MO Center= -6.1D-01, -8.3D-01, -1.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.051355 2 C s 134 2.797548 5 O s
# 14 -2.598509 1 C s 72 -2.287519 3 C s
# 40 1.467556 2 C px 235 -1.428415 12 H s
# 39 -1.338672 2 C s 93 -1.173313 4 Cl s
# 151 -1.051163 5 O dyy 163 -0.881235 6 O s
#
# Vector 214 Occ=0.000000D+00 E= 4.300038D+00
# MO Center= -1.5D-01, 2.5D-02, -5.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.248878 2 C s 43 4.468395 2 C s
# 41 3.732711 2 C py 35 -2.804865 2 C s
# 204 2.517918 9 H s 134 -2.351485 5 O s
# 56 -2.271341 2 C dyy 68 -2.017764 3 C s
# 45 1.919530 2 C py 14 -1.831901 1 C s
#
# Vector 215 Occ=0.000000D+00 E= 4.348633D+00
# MO Center= -1.4D-03, -1.1D+00, -3.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -1.956052 3 C s 14 1.886475 1 C s
# 68 -1.877280 3 C s 42 1.763137 2 C pz
# 184 -1.568727 7 H s 39 -1.470069 2 C s
# 43 -1.379087 2 C s 235 1.156988 12 H s
# 6 1.112122 1 C s 38 -1.088120 2 C pz
#
# Vector 216 Occ=0.000000D+00 E= 4.573326D+00
# MO Center= 2.0D-01, 1.3D+00, 7.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.173097 4 Cl s 92 5.841392 4 Cl s
# 109 -4.139544 4 Cl s 119 -4.155504 4 Cl dxx
# 122 -4.124732 4 Cl dyy 124 -4.125655 4 Cl dzz
# 72 3.680437 3 C s 91 -3.405747 4 Cl s
# 113 -2.901859 4 Cl dxx 118 -2.913649 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.608817D+00
# MO Center= 4.7D-01, -2.3D-02, 4.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.726024 4 Cl s 92 2.789124 4 Cl s
# 72 -2.416514 3 C s 68 -2.263038 3 C s
# 43 -2.166197 2 C s 124 -2.138873 4 Cl dzz
# 119 -2.074977 4 Cl dxx 122 -1.915046 4 Cl dyy
# 91 -1.677636 4 Cl s 116 -1.491562 4 Cl dyy
#
# Vector 218 Occ=0.000000D+00 E= 4.795302D+00
# MO Center= 6.0D-01, -3.6D-01, 1.9D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.649442 3 C s 14 -2.401576 1 C s
# 43 -1.498181 2 C s 38 -1.457714 2 C pz
# 109 -1.463590 4 Cl s 42 -1.072805 2 C pz
# 215 -0.925663 10 H s 6 -0.913098 1 C s
# 67 -0.916755 3 C pz 9 -0.849379 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.955078D+00
# MO Center= 1.6D-01, -1.1D+00, 3.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.770361 2 C s 72 -3.005436 3 C s
# 39 -1.629476 2 C s 14 -1.581386 1 C s
# 205 -1.406031 9 H s 37 1.240487 2 C py
# 68 1.104251 3 C s 206 -1.089265 9 H s
# 45 -1.058028 2 C py 10 1.044280 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.034480D+00
# MO Center= 4.6D-01, -2.3D-01, 5.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.056242 2 C s 43 -1.055582 2 C s
# 65 0.994795 3 C px 10 -0.926273 1 C s
# 224 0.840258 11 H s 184 0.759031 7 H s
# 78 0.705776 3 C dxz 217 0.681645 10 H px
# 214 -0.663181 10 H s 229 -0.662658 11 H pz
#
# Vector 221 Occ=0.000000D+00 E= 5.092086D+00
# MO Center= 4.6D-01, -9.8D-01, -1.3D+00, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.772285 2 C s 14 -1.227723 1 C s
# 72 -0.993634 3 C s 134 -0.944724 5 O s
# 161 -0.833967 6 O py 7 -0.771903 1 C px
# 45 0.729788 2 C py 162 0.706383 6 O pz
# 109 -0.690680 4 Cl s 17 -0.674917 1 C pz
#
# Vector 222 Occ=0.000000D+00 E= 5.121865D+00
# MO Center= 5.3D-01, -9.0D-01, -9.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 1.093406 8 H s 72 1.043634 3 C s
# 15 1.016243 1 C px 39 0.944387 2 C s
# 46 -0.947489 2 C pz 44 -0.898975 2 C px
# 161 0.884558 6 O py 16 -0.858727 1 C py
# 65 -0.837216 3 C px 14 -0.815269 1 C s
#
# Vector 223 Occ=0.000000D+00 E= 5.196469D+00
# MO Center= -1.1D+00, -7.0D-01, -1.0D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 -1.537828 5 O pz 68 1.528421 3 C s
# 46 1.243020 2 C pz 129 1.166785 5 O pz
# 14 1.160330 1 C s 137 1.150244 5 O pz
# 42 -0.905671 2 C pz 109 -0.900488 4 Cl s
# 10 -0.854126 1 C s 45 0.808926 2 C py
#
# Vector 224 Occ=0.000000D+00 E= 5.583331D+00
# MO Center= -1.2D+00, -7.2D-01, 3.0D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.821289 2 C s 134 -1.604663 5 O s
# 131 1.576259 5 O px 35 -1.312751 2 C s
# 10 -1.222927 1 C s 53 -1.165343 2 C dxx
# 127 -1.080183 5 O px 36 0.925225 2 C px
# 68 -0.927735 3 C s 72 0.894807 3 C s
#
# Vector 225 Occ=0.000000D+00 E= 5.608133D+00
# MO Center= 2.5D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.201029 1 C s 162 1.355579 6 O pz
# 161 0.999867 6 O py 158 -0.934125 6 O pz
# 8 0.907298 1 C py 39 -0.895674 2 C s
# 6 -0.888379 1 C s 138 -0.848536 5 O s
# 25 -0.812774 1 C dxy 57 0.811654 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.991789D+00
# MO Center= -7.0D-01, -1.0D+00, -9.8D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.950359 2 C s 72 -2.145565 3 C s
# 39 -1.614071 2 C s 160 -1.359564 6 O px
# 132 -1.332112 5 O py 41 -1.246615 2 C py
# 244 -1.150782 13 H s 234 1.119487 12 H s
# 151 -1.066096 5 O dyy 204 -1.065131 9 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.017229D+00
# MO Center= -6.7D-01, -1.1D+00, -1.0D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.411185 2 C s 160 -1.432816 6 O px
# 244 -1.433384 13 H s 234 -1.406665 12 H s
# 132 1.294443 5 O py 56 -1.066472 2 C dyy
# 177 0.979445 6 O dxx 14 0.891012 1 C s
# 151 0.854276 5 O dyy 156 0.842889 6 O px
#
# Vector 228 Occ=0.000000D+00 E= 6.919497D+00
# MO Center= -5.4D-01, -1.2D+00, -1.1D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.784424 2 C s 14 -2.214992 1 C s
# 146 1.276368 5 O dyz 10 -1.223694 1 C s
# 172 -1.071419 6 O dxy 152 -0.800033 5 O dyz
# 173 0.801357 6 O dxz 45 0.711075 2 C py
# 41 0.707187 2 C py 72 -0.658586 3 C s
#
# Vector 229 Occ=0.000000D+00 E= 6.956569D+00
# MO Center= -6.7D-01, -1.1D+00, -9.7D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.409169 2 C s 146 1.405357 5 O dyz
# 72 -1.246683 3 C s 39 1.159911 2 C s
# 172 1.030908 6 O dxy 152 -0.909742 5 O dyz
# 173 -0.774435 6 O dxz 10 -0.744270 1 C s
# 178 -0.656133 6 O dxy 57 0.497893 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.035446D+00
# MO Center= -7.1D-01, -1.1D+00, -8.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.492047 1 C s 68 -1.358371 3 C s
# 144 -1.322233 5 O dxz 150 0.941404 5 O dxz
# 43 0.709124 2 C s 39 -0.612739 2 C s
# 55 0.614939 2 C dxz 176 -0.562368 6 O dzz
# 72 -0.553017 3 C s 174 0.550147 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.048590D+00
# MO Center= -4.0D-01, -1.3D+00, -1.3D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 144 -0.990766 5 O dxz 134 -0.939796 5 O s
# 14 0.924538 1 C s 42 -0.878131 2 C pz
# 10 0.833653 1 C s 150 0.698913 5 O dxz
# 174 -0.687059 6 O dyy 176 0.667070 6 O dzz
# 173 0.622897 6 O dxz 39 0.526436 2 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.130911D+00
# MO Center= -1.2D+00, -8.7D-01, -3.3D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.971884 2 C s 134 1.597276 5 O s
# 143 -1.490076 5 O dxy 234 -1.241939 12 H s
# 10 -1.225029 1 C s 43 -1.198951 2 C s
# 136 1.152446 5 O py 149 1.144513 5 O dxy
# 35 -0.949249 2 C s 54 0.858594 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.186299D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.019323 1 C s 43 -1.988296 2 C s
# 163 -1.702593 6 O s 173 -1.265354 6 O dxz
# 144 -1.097477 5 O dxz 179 0.994112 6 O dxz
# 244 0.878110 13 H s 150 0.857524 5 O dxz
# 164 0.824849 6 O px 134 0.772593 5 O s
#
# Vector 234 Occ=0.000000D+00 E= 7.269956D+00
# MO Center= 1.6D-01, -1.6D+00, -2.1D+00, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.442174 6 O s 175 -1.576152 6 O dyz
# 43 -1.559990 2 C s 181 1.447421 6 O dyz
# 10 -1.248592 1 C s 6 -1.240969 1 C s
# 244 -1.233329 13 H s 166 1.196762 6 O pz
# 39 1.089359 2 C s 165 1.031270 6 O py
#
# Vector 235 Occ=0.000000D+00 E= 7.297395D+00
# MO Center= -1.2D+00, -8.3D-01, -2.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.533874 5 O s 43 -2.422273 2 C s
# 135 1.462902 5 O px 234 -1.384245 12 H s
# 40 1.326872 2 C px 35 -1.270108 2 C s
# 153 -1.146783 5 O dzz 143 1.030289 5 O dxy
# 138 1.005221 5 O s 10 -0.971412 1 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.492743D+00
# MO Center= -1.2D+00, -8.7D-01, -3.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.581775 2 C s 234 -1.794569 12 H s
# 138 -1.708772 5 O s 39 1.396620 2 C s
# 135 -1.389269 5 O px 136 1.366436 5 O py
# 151 1.089286 5 O dyy 40 -1.060106 2 C px
# 145 -1.018675 5 O dyy 109 -0.918983 4 Cl s
#
# Vector 237 Occ=0.000000D+00 E= 7.500595D+00
# MO Center= -3.2D-02, -1.5D+00, -1.8D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.319811 2 C s 244 1.957499 13 H s
# 164 1.622876 6 O px 14 -1.522626 1 C s
# 72 -1.329054 3 C s 171 1.021661 6 O dxx
# 163 -1.007190 6 O s 177 -0.982302 6 O dxx
# 250 0.952216 13 H px 45 0.947272 2 C py
#
# Vector 238 Occ=0.000000D+00 E= 8.758469D+00
# MO Center= 4.8D-01, 8.0D-02, 1.2D+00, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.225374 3 C s 64 6.008162 3 C s
# 76 -3.145399 3 C dxx 79 -3.137009 3 C dyy
# 81 -3.130398 3 C dzz 82 -2.771354 3 C dxx
# 87 -2.760902 3 C dzz 85 -2.723625 3 C dyy
# 72 1.990376 3 C s 10 -1.875448 1 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839660D+00
# MO Center= 2.7D-01, -7.3D-01, -3.5D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.340404 2 C s 10 -7.156090 1 C s
# 35 3.894538 2 C s 6 -3.344851 1 C s
# 68 -2.623893 3 C s 56 -2.572294 2 C dyy
# 53 -2.480590 2 C dxx 47 -2.382621 2 C dxx
# 50 -2.392098 2 C dyy 52 -2.343231 2 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.847786D+00
# MO Center= 3.6D-01, -7.1D-01, -5.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.160776 2 C s 10 5.502747 1 C s
# 43 -4.711692 2 C s 6 4.588491 1 C s
# 14 4.394041 1 C s 35 3.544331 2 C s
# 23 -2.409234 1 C dzz 18 -2.373391 1 C dxx
# 21 -2.376803 1 C dyy 56 -2.356535 2 C dyy
#
# Vector 241 Occ=0.000000D+00 E= 1.434100D+01
# MO Center= 1.3D-01, 1.8D+00, 9.2D-01, r^2= 3.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.410155 4 Cl s 92 4.860559 4 Cl s
# 90 -3.142806 4 Cl s 113 -2.639341 4 Cl dxx
# 116 -2.647028 4 Cl dyy 118 -2.639051 4 Cl dzz
# 119 -2.123628 4 Cl dxx 124 -2.124110 4 Cl dzz
# 122 -2.089553 4 Cl dyy 109 -1.683151 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776901D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 5.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.739199 6 O s 163 6.214801 6 O s
# 43 -5.597353 2 C s 14 5.226110 1 C s
# 174 -3.320477 6 O dyy 176 -3.318386 6 O dzz
# 171 -3.301654 6 O dxx 167 -3.143462 6 O s
# 180 -2.717388 6 O dyy 182 -2.730667 6 O dzz
#
# Vector 243 Occ=0.000000D+00 E= 1.782196D+01
# MO Center= -1.5D+00, -7.4D-01, 1.3D-02, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.656014 5 O s 134 6.601839 5 O s
# 43 5.466942 2 C s 138 -3.915974 5 O s
# 142 -3.318354 5 O dxx 147 -3.327725 5 O dzz
# 145 -3.310221 5 O dyy 148 -2.810632 5 O dxx
# 153 -2.788971 5 O dzz 151 -2.761183 5 O dyy
#
# Vector 244 Occ=0.000000D+00 E= 2.602159D+01
# MO Center= 1.3D-01, 1.8D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.252408 4 Cl px 94 3.227135 4 Cl px
# 100 -2.325170 4 Cl px 103 1.279112 4 Cl px
# 99 -1.121038 4 Cl pz 96 -1.112327 4 Cl pz
# 102 0.801642 4 Cl pz 106 -0.619920 4 Cl px
# 105 -0.442770 4 Cl pz 196 -0.417654 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.616424D+01
# MO Center= 1.3D-01, 1.8D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.308198 2 C s 99 -3.277244 4 Cl pz
# 96 -3.255943 4 Cl pz 102 2.367019 4 Cl pz
# 39 -2.072239 2 C s 72 -2.058884 3 C s
# 14 -1.667161 1 C s 105 -1.341527 4 Cl pz
# 97 -1.086758 4 Cl px 94 -1.079763 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.721622D+01
# MO Center= 1.3D-01, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.539159 4 Cl py 98 3.527691 4 Cl py
# 101 -2.775144 4 Cl py 104 2.064154 4 Cl py
# 39 1.929558 2 C s 68 1.648156 3 C s
# 93 -1.164356 4 Cl s 70 0.930942 3 C py
# 92 0.777248 4 Cl s 134 -0.717182 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504975D+01
# MO Center= 4.1D-01, -2.8D-02, 1.1D+00, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.683021 3 C s 64 5.149066 3 C s
# 39 4.435629 2 C s 60 -4.208180 3 C s
# 43 -3.752801 2 C s 14 3.052819 1 C s
# 85 -2.881640 3 C dyy 87 -2.725288 3 C dzz
# 82 -2.697633 3 C dxx 79 -2.602817 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550433D+01
# MO Center= 5.0D-01, -6.2D-01, -6.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.181037 1 C s 39 6.926367 2 C s
# 6 4.670759 1 C s 2 -3.834197 1 C s
# 68 -3.848813 3 C s 14 3.623336 1 C s
# 43 -3.378917 2 C s 24 -2.635326 1 C dxx
# 29 -2.636992 1 C dzz 27 -2.457932 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.586033D+01
# MO Center= 2.0D-01, -7.2D-01, -1.3D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.508605 2 C s 10 -7.110669 1 C s
# 68 -3.818699 3 C s 35 3.767244 2 C s
# 31 -3.735509 2 C s 56 -3.000250 2 C dyy
# 53 -2.871928 2 C dxx 58 -2.807252 2 C dzz
# 2 2.461613 1 C s 50 -2.314895 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.732228D+01
# MO Center= 1.3D-01, -1.6D+00, -2.0D+00, r^2= 8.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 6.000489 6 O s 159 5.217979 6 O s
# 14 5.168769 1 C s 43 -4.992297 2 C s
# 155 -4.235508 6 O s 167 -3.321835 6 O s
# 154 2.641846 6 O s 180 -2.405691 6 O dyy
# 182 -2.413438 6 O dzz 177 -2.380759 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.773429D+01
# MO Center= -1.4D+00, -7.9D-01, -9.9D-02, r^2= 8.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.162722 2 C s 134 6.577175 5 O s
# 130 5.175180 5 O s 138 -4.306265 5 O s
# 126 -4.268616 5 O s 14 -3.933614 1 C s
# 125 2.649054 5 O s 148 -2.544920 5 O dxx
# 151 -2.497103 5 O dyy 153 -2.506925 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211140D+02
# MO Center= 1.3D-01, 1.8D+00, 9.2D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979134 4 Cl s 90 -1.766701 4 Cl s
# 88 -1.555301 4 Cl s 93 1.213995 4 Cl s
# 92 1.086495 4 Cl s 91 0.775944 4 Cl s
# 113 -0.624144 4 Cl dxx 116 -0.625589 4 Cl dyy
# 118 -0.624076 4 Cl dzz 119 -0.471810 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.01276279 y = 0.11453431 z = 0.03856763
#
# moments of inertia (a.u.)
# ------------------
# 1216.664548415921 -53.548036340878 14.986897415525
# -53.548036340878 724.852102881164 -444.283424352142
# 14.986897415525 -444.283424352142 858.714386055133
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.222249 -0.144516 -0.144516 0.511282
# 1 0 1 0 0.133278 -0.430703 -0.430703 0.994683
# 1 0 0 1 0.678730 -0.056666 -0.056666 0.792062
#
# 2 2 0 0 -32.077600 -69.790629 -69.790629 107.503659
# 2 1 1 0 -1.099702 -13.255022 -13.255022 25.410342
# 2 1 0 1 2.693666 4.133148 4.133148 -5.572631
# 2 0 2 0 -36.151129 -190.570608 -190.570608 344.990087
# 2 0 1 1 -3.962894 -113.820976 -113.820976 223.679058
# 2 0 0 2 -35.090605 -165.273978 -165.273978 295.457351
#
# Line search:
# step= 1.00 grad=-3.1D-03 hess= 1.3D-03 energy= -729.301704 mode=downhill
# new step= 1.15 predicted energy= -729.301736
#
# --------
# Step 1
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.65969142 -0.63924892 -1.16206850
# 2 C 6.0000 -0.02734093 -0.82953070 0.18933619
# 3 C 6.0000 0.46293973 0.10788949 1.28732619
# 4 Cl 17.0000 0.12873840 1.84809025 0.92721403
# 5 O 8.0000 -1.44424927 -0.73262227 0.01850824
# 6 O 8.0000 0.21053018 -1.61648972 -2.10072926
# 7 H 1.0000 1.73842934 -0.76053546 -1.07113201
# 8 H 1.0000 0.44466635 0.35874190 -1.55217082
# 9 H 1.0000 0.14919970 -1.85384242 0.51796203
# 10 H 1.0000 1.53388784 0.00763154 1.43750993
# 11 H 1.0000 -0.04912751 -0.10952049 2.21875339
# 12 H 1.0000 -1.66027103 0.19464623 -0.08181083
# 13 H 1.0000 -0.73470543 -1.69009201 -1.97843186
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.8773065600
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.5907675017 1.1457914932 0.9129521835
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 624.3
# Time prior to 1st pass: 624.3
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3017078464 -1.04D+03 1.10D-04 1.66D-04 657.9
# d= 0,ls=0.0,diis 2 -729.3017292455 -2.14D-05 3.42D-05 1.58D-05 691.4
# d= 0,ls=0.0,diis 3 -729.3017277953 1.45D-06 1.60D-05 3.43D-05 724.9
# d= 0,ls=0.0,diis 4 -729.3017306604 -2.87D-06 4.45D-06 4.24D-07 758.5
# d= 0,ls=0.0,diis 5 -729.3017306979 -3.75D-08 1.19D-06 2.89D-08 792.1
#
#
# Total DFT energy = -729.301730697902
# One electron energy = -1616.981599173244
# Coulomb energy = 642.187804330850
# Exchange-Corr. energy = -64.385242415483
# Nuclear repulsion energy = 309.877306559975
#
# Numeric. integr. density = 57.999968829261
#
# Total iterative time = 167.8s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015618D+02
# MO Center= 1.3D-01, 1.8D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915259D+01
# MO Center= -1.4D+00, -7.3D-01, 1.9D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552717 5 O s 126 0.463235 5 O s
# 134 0.037351 5 O s 43 0.033765 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913188D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552703 6 O s 155 0.463332 6 O s
# 43 -0.038688 2 C s 14 0.034933 1 C s
# 163 0.034361 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025434D+01
# MO Center= -2.5D-02, -8.2D-01, 2.0D-01, r^2= 4.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.563635 2 C s 31 0.451649 2 C s
# 39 0.088112 2 C s 59 0.043558 3 C s
# 60 0.035025 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025285D+01
# MO Center= 4.6D-01, 1.0D-01, 1.3D+00, r^2= 4.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.563554 3 C s 60 0.451880 3 C s
# 68 0.069207 3 C s 30 -0.043636 2 C s
# 31 -0.034892 2 C s 64 0.028679 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023017D+01
# MO Center= 6.6D-01, -6.4D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453012 1 C s
# 10 0.070643 1 C s 6 0.028721 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.476066D+00
# MO Center= 1.3D-01, 1.8D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612205 4 Cl s 90 0.500746 4 Cl s
# 89 -0.327279 4 Cl s 88 -0.121773 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.240342D+00
# MO Center= 1.3D-01, 1.8D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.189085 4 Cl py 98 0.321543 4 Cl py
# 96 -0.235135 4 Cl pz 94 -0.228529 4 Cl px
# 99 -0.063580 4 Cl pz 97 -0.061795 4 Cl px
# 101 0.051084 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.231017D+00
# MO Center= 1.3D-01, 1.8D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.895170 4 Cl px 96 0.783803 4 Cl pz
# 95 0.327046 4 Cl py 97 0.241984 4 Cl px
# 99 0.211881 4 Cl pz 98 0.088411 4 Cl py
# 100 0.037831 4 Cl px 102 0.033115 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.230578D+00
# MO Center= 1.3D-01, 1.8D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.923573 4 Cl pz 94 -0.817958 4 Cl px
# 99 0.249659 4 Cl pz 97 -0.221109 4 Cl px
# 102 0.038991 4 Cl pz 100 -0.034537 4 Cl px
# 95 0.025435 4 Cl py
#
# Vector 11 Occ=2.000000D+00 E=-1.058451D+00
# MO Center= -9.7D-01, -7.3D-01, -2.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.455070 5 O s 134 0.301996 5 O s
# 159 0.187432 6 O s 35 0.159830 2 C s
# 126 -0.154312 5 O s 163 0.121146 6 O s
# 125 -0.100115 5 O s 6 0.088485 1 C s
# 233 0.082768 12 H s 155 -0.063851 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.024829D+00
# MO Center= -1.0D-01, -1.3D+00, -1.6D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.475193 6 O s 163 0.308033 6 O s
# 130 -0.217719 5 O s 155 -0.159991 6 O s
# 134 -0.145646 5 O s 6 0.126532 1 C s
# 43 -0.106557 2 C s 154 -0.103759 6 O s
# 243 0.086605 13 H s 126 0.073390 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.765434D-01
# MO Center= 2.1D-01, 1.1D+00, 9.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.561337 4 Cl s 91 -0.314299 4 Cl s
# 64 0.267795 3 C s 93 0.212106 4 Cl s
# 90 -0.174064 4 Cl s 130 -0.099461 5 O s
# 109 0.095042 4 Cl s 60 -0.094454 3 C s
# 89 0.085264 4 Cl s 35 0.081232 2 C s
#
# Vector 14 Occ=2.000000D+00 E=-7.750748D-01
# MO Center= 1.4D-01, -2.0D-01, 1.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -0.333086 4 Cl s 35 0.310842 2 C s
# 6 0.211762 1 C s 91 0.184972 4 Cl s
# 64 0.170297 3 C s 43 -0.152772 2 C s
# 93 -0.138470 4 Cl s 130 -0.137708 5 O s
# 159 -0.111831 6 O s 31 -0.109861 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.938120D-01
# MO Center= 4.4D-01, -2.4D-01, -6.4D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.319247 1 C s 64 -0.291299 3 C s
# 92 0.232586 4 Cl s 91 -0.130690 4 Cl s
# 159 -0.126426 6 O s 93 0.122277 4 Cl s
# 68 -0.113867 3 C s 2 -0.110096 1 C s
# 38 -0.109400 2 C pz 60 0.099829 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.294310D-01
# MO Center= -1.4D-01, -5.1D-01, -4.4D-03, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.251099 2 C s 64 -0.207003 3 C s
# 43 -0.188188 2 C s 6 -0.172880 1 C s
# 92 0.160676 4 Cl s 131 0.135505 5 O px
# 132 -0.130428 5 O py 93 0.101087 4 Cl s
# 234 -0.101030 12 H s 14 0.095885 1 C s
#
# Vector 17 Occ=2.000000D+00 E=-5.389419D-01
# MO Center= -5.1D-02, -8.4D-01, -6.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.200689 6 O px 156 0.139124 6 O px
# 43 0.137945 2 C s 132 -0.130242 5 O py
# 164 0.129488 6 O px 244 -0.126615 13 H s
# 9 -0.118565 1 C pz 37 -0.113412 2 C py
# 67 0.110602 3 C pz 134 0.104693 5 O s
#
# Vector 18 Occ=2.000000D+00 E=-5.109047D-01
# MO Center= -1.1D-01, -5.1D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.171090 5 O px 36 0.155950 2 C px
# 135 -0.132058 5 O px 127 -0.116318 5 O px
# 8 -0.109147 1 C py 32 0.106444 2 C px
# 194 -0.106929 8 H s 104 0.105404 4 Cl py
# 132 0.105929 5 O py 234 0.104336 12 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.024703D-01
# MO Center= 1.2D-01, -2.9D-01, 5.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.196731 3 C px 214 0.160136 10 H s
# 61 0.139976 3 C px 38 -0.129808 2 C pz
# 134 0.122184 5 O s 69 0.118114 3 C px
# 132 -0.118632 5 O py 213 0.117570 10 H s
# 37 -0.106542 2 C py 103 0.105001 4 Cl px
#
# Vector 20 Occ=2.000000D+00 E=-4.607668D-01
# MO Center= 1.7D-01, -1.2D-01, 6.0D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.183833 3 C pz 224 0.170295 11 H s
# 160 -0.139483 6 O px 223 0.129476 11 H s
# 104 0.128352 4 Cl py 63 0.125530 3 C pz
# 65 -0.124012 3 C px 71 0.119017 3 C pz
# 103 -0.110746 4 Cl px 131 -0.098816 5 O px
#
# Vector 21 Occ=2.000000D+00 E=-4.584598D-01
# MO Center= 2.0D-01, -5.6D-01, -7.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.163721 1 C py 162 -0.160563 6 O pz
# 7 0.146916 1 C px 38 0.134443 2 C pz
# 166 -0.130238 6 O pz 4 0.112333 1 C py
# 132 -0.112125 5 O py 158 -0.109163 6 O pz
# 104 0.108099 4 Cl py 184 0.106711 7 H s
#
# Vector 22 Occ=2.000000D+00 E=-4.392302D-01
# MO Center= 5.5D-01, -1.5D-01, -3.7D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.227268 4 Cl py 7 -0.165192 1 C px
# 161 0.163645 6 O py 184 -0.152791 7 H s
# 95 -0.149055 4 Cl py 66 -0.136085 3 C py
# 93 0.128757 4 Cl s 165 0.128576 6 O py
# 9 -0.121957 1 C pz 3 -0.118154 1 C px
#
# Vector 23 Occ=2.000000D+00 E=-4.064776D-01
# MO Center= -1.2D-01, -1.7D-01, 1.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.261740 4 Cl py 131 0.191039 5 O px
# 95 -0.170139 4 Cl py 135 0.156852 5 O px
# 127 0.129810 5 O px 101 0.127092 4 Cl py
# 107 0.123037 4 Cl py 204 -0.116186 9 H s
# 161 -0.112495 6 O py 93 0.110630 4 Cl s
#
# Vector 24 Occ=2.000000D+00 E=-3.703128D-01
# MO Center= -2.9D-01, -7.1D-01, -2.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.275932 2 C s 72 -0.217368 3 C s
# 132 0.181258 5 O py 162 -0.179236 6 O pz
# 166 -0.156743 6 O pz 204 0.151887 9 H s
# 37 -0.150346 2 C py 136 0.146079 5 O py
# 134 -0.143996 5 O s 105 0.132772 4 Cl pz
#
# Vector 25 Occ=2.000000D+00 E=-3.550747D-01
# MO Center= -2.1D-01, -1.0D+00, -1.0D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.180838 5 O pz 163 -0.180339 6 O s
# 160 -0.174630 6 O px 162 0.174508 6 O pz
# 137 0.165907 5 O pz 166 0.148073 6 O pz
# 132 0.134095 5 O py 164 -0.133161 6 O px
# 159 -0.128731 6 O s 129 0.124807 5 O pz
#
# Vector 26 Occ=2.000000D+00 E=-3.297537D-01
# MO Center= -8.3D-03, 1.2D+00, 6.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 105 0.411847 4 Cl pz 43 0.395911 2 C s
# 108 0.286232 4 Cl pz 96 -0.256430 4 Cl pz
# 103 0.220310 4 Cl px 102 0.194199 4 Cl pz
# 72 -0.192789 3 C s 106 0.154860 4 Cl px
# 104 0.146996 4 Cl py 94 -0.136344 4 Cl px
#
# Vector 27 Occ=2.000000D+00 E=-3.217158D-01
# MO Center= 1.8D-01, 1.4D+00, 8.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.445854 4 Cl px 106 0.308794 4 Cl px
# 94 -0.276551 4 Cl px 105 -0.265610 4 Cl pz
# 100 0.209754 4 Cl px 108 -0.185503 4 Cl pz
# 96 0.165339 4 Cl pz 102 -0.125681 4 Cl pz
# 224 0.106289 11 H s 196 0.098631 8 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.132836D-01
# MO Center= -5.1D-01, -5.7D-01, -3.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.309330 5 O pz 137 0.300418 5 O pz
# 129 0.214133 5 O pz 72 0.200903 3 C s
# 43 -0.168496 2 C s 161 -0.162039 6 O py
# 103 -0.151986 4 Cl px 165 -0.141311 6 O py
# 42 -0.120694 2 C pz 157 -0.111275 6 O py
#
# Vector 29 Occ=2.000000D+00 E=-2.803720D-01
# MO Center= 8.9D-02, -9.7D-01, -1.3D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.275429 2 C s 162 0.242289 6 O pz
# 161 -0.239517 6 O py 166 0.238586 6 O pz
# 165 -0.223390 6 O py 14 -0.205741 1 C s
# 158 0.167828 6 O pz 157 -0.164987 6 O py
# 105 0.157116 4 Cl pz 133 -0.133360 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.679895D-02
# MO Center= 8.8D-01, 5.2D-02, 1.6D+00, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.123257 3 C s 109 -2.143612 4 Cl s
# 43 -1.787849 2 C s 216 -1.161369 10 H s
# 14 1.019521 1 C s 226 -0.949024 11 H s
# 74 0.912575 3 C py 45 -0.874633 2 C py
# 111 0.782566 4 Cl py 68 0.707788 3 C s
#
# Vector 31 Occ=0.000000D+00 E=-1.523942D-02
# MO Center= -3.3D-01, 4.2D-01, 1.4D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.164530 1 C s 72 1.224901 3 C s
# 109 0.949770 4 Cl s 196 -0.923074 8 H s
# 226 -0.909605 11 H s 43 -0.823017 2 C s
# 206 -0.763312 9 H s 74 -0.702000 3 C py
# 236 -0.650913 12 H s 216 -0.523449 10 H s
#
# Vector 32 Occ=0.000000D+00 E= 8.811420D-03
# MO Center= -1.9D-01, 4.0D-02, -3.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.848549 10 H s 72 1.548474 3 C s
# 73 -1.322859 3 C px 109 -1.301280 4 Cl s
# 186 1.059997 7 H s 236 -1.009758 12 H s
# 14 -0.971073 1 C s 46 -0.919549 2 C pz
# 246 -0.905550 13 H s 111 0.682121 4 Cl py
#
# Vector 33 Occ=0.000000D+00 E= 1.159285D-02
# MO Center= 1.9D-01, -7.5D-01, 3.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.539635 1 C s 226 2.419519 11 H s
# 43 -1.992638 2 C s 206 -1.727800 9 H s
# 45 -1.587339 2 C py 186 -1.450013 7 H s
# 72 -0.999751 3 C s 246 -0.795926 13 H s
# 73 0.780266 3 C px 75 -0.750444 3 C pz
#
# Vector 34 Occ=0.000000D+00 E= 1.321434D-02
# MO Center= 4.2D-01, -1.0D+00, 3.0D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.704697 9 H s 43 -2.136898 2 C s
# 45 2.080343 2 C py 14 1.440603 1 C s
# 186 -1.309256 7 H s 216 -1.220959 10 H s
# 196 -1.093382 8 H s 226 1.026652 11 H s
# 73 0.758864 3 C px 205 0.757811 9 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.585849D-02
# MO Center= 5.6D-01, 4.9D-01, -2.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.401441 1 C s 43 -5.921284 2 C s
# 196 -3.906368 8 H s 216 3.488821 10 H s
# 226 -3.385507 11 H s 73 -1.824848 3 C px
# 45 -1.598889 2 C py 236 1.412858 12 H s
# 15 -1.164306 1 C px 46 1.118806 2 C pz
#
# Vector 36 Occ=0.000000D+00 E= 3.859515D-02
# MO Center= 3.6D-01, -3.6D-01, 3.2D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 14.079332 2 C s 72 -11.801205 3 C s
# 14 -3.518112 1 C s 186 -2.920806 7 H s
# 45 2.670962 2 C py 216 2.545957 10 H s
# 75 2.488223 3 C pz 15 1.924810 1 C px
# 246 1.798952 13 H s 236 -1.542043 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.706878D-02
# MO Center= 7.3D-01, -1.5D-01, -3.6D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.847892 9 H s 186 3.769663 7 H s
# 196 -3.525447 8 H s 43 3.503427 2 C s
# 226 3.008649 11 H s 45 -2.605618 2 C py
# 14 -2.077619 1 C s 16 1.412067 1 C py
# 75 -1.385429 3 C pz 17 -1.292635 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.393666D-02
# MO Center= 5.8D-01, -3.1D-01, 1.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.457603 3 C s 43 -7.527330 2 C s
# 44 -2.499875 2 C px 75 -2.366717 3 C pz
# 109 -2.262122 4 Cl s 186 -2.126205 7 H s
# 15 2.036702 1 C px 45 -1.816523 2 C py
# 196 1.722040 8 H s 73 -1.416841 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.059834D-02
# MO Center= 1.9D-01, 1.0D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.652712 3 C s 109 -4.249370 4 Cl s
# 43 -3.180599 2 C s 74 2.369950 3 C py
# 111 2.288528 4 Cl py 14 2.018212 1 C s
# 44 1.664183 2 C px 196 -1.511127 8 H s
# 226 -1.493726 11 H s 73 -1.331669 3 C px
#
# Vector 40 Occ=0.000000D+00 E= 8.084367D-02
# MO Center= 2.9D-01, -2.9D-01, 1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.539187 2 C s 14 -8.756771 1 C s
# 72 -7.976634 3 C s 45 5.421795 2 C py
# 206 3.696913 9 H s 75 3.188179 3 C pz
# 138 -2.570110 5 O s 17 -2.536334 1 C pz
# 73 2.321927 3 C px 216 -1.951048 10 H s
#
# Vector 41 Occ=0.000000D+00 E= 9.077561D-02
# MO Center= 3.7D-02, 6.2D-01, 1.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.314794 1 C s 43 -3.196358 2 C s
# 15 -3.017906 1 C px 17 3.006980 1 C pz
# 72 -2.508356 3 C s 167 -1.998694 6 O s
# 46 1.818118 2 C pz 75 1.634977 3 C pz
# 138 -1.441049 5 O s 111 -1.429781 4 Cl py
#
# Vector 42 Occ=0.000000D+00 E= 9.490106D-02
# MO Center= -1.6D-01, -4.6D-01, -2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.364672 2 C s 72 -9.182578 3 C s
# 14 -8.478932 1 C s 75 4.378520 3 C pz
# 16 2.950099 1 C py 186 2.670830 7 H s
# 167 2.477572 6 O s 109 2.352294 4 Cl s
# 216 -2.288787 10 H s 246 2.196204 13 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.003842D-01
# MO Center= 2.1D-01, -5.2D-01, 4.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.760168 1 C s 206 -4.792167 9 H s
# 186 4.403888 7 H s 15 -3.217313 1 C px
# 17 2.997041 1 C pz 216 -3.008441 10 H s
# 46 2.755009 2 C pz 109 2.595746 4 Cl s
# 75 2.445792 3 C pz 72 -2.368779 3 C s
#
# Vector 44 Occ=0.000000D+00 E= 1.084975D-01
# MO Center= 7.5D-01, -1.3D-01, 7.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.106814 3 C s 45 -3.881438 2 C py
# 206 -3.322753 9 H s 15 2.884168 1 C px
# 186 -2.837741 7 H s 14 -2.814472 1 C s
# 46 -2.613324 2 C pz 226 -2.327078 11 H s
# 43 1.987688 2 C s 216 -1.748136 10 H s
#
# Vector 45 Occ=0.000000D+00 E= 1.117765D-01
# MO Center= -6.7D-01, 1.0D+00, 2.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.807408 2 C s 72 -6.679311 3 C s
# 236 2.795574 12 H s 14 -2.676342 1 C s
# 44 2.619304 2 C px 206 -1.979947 9 H s
# 110 1.702300 4 Cl px 112 1.586041 4 Cl pz
# 109 1.039269 4 Cl s 75 0.796565 3 C pz
#
# Vector 46 Occ=0.000000D+00 E= 1.167209D-01
# MO Center= 8.3D-01, 3.0D-01, 4.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.452750 3 C s 43 -6.912284 2 C s
# 16 -3.369105 1 C py 109 -3.119578 4 Cl s
# 216 -3.030924 10 H s 186 -2.818559 7 H s
# 196 2.652774 8 H s 14 2.319135 1 C s
# 15 1.865322 1 C px 112 -1.609925 4 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 1.193036D-01
# MO Center= 1.3D-01, -9.3D-01, -8.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -14.705308 3 C s 43 13.989516 2 C s
# 46 9.552496 2 C pz 45 6.761971 2 C py
# 73 5.658936 3 C px 74 5.297042 3 C py
# 216 -4.258078 10 H s 109 -2.833692 4 Cl s
# 16 -2.352056 1 C py 196 2.323826 8 H s
#
# Vector 48 Occ=0.000000D+00 E= 1.261486D-01
# MO Center= 8.9D-01, -3.4D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 226 5.771971 11 H s 73 5.583548 3 C px
# 216 -4.781552 10 H s 72 -4.723767 3 C s
# 14 4.687982 1 C s 186 -4.155414 7 H s
# 43 -3.878424 2 C s 44 -3.388835 2 C px
# 45 3.034280 2 C py 206 2.890630 9 H s
#
# Vector 49 Occ=0.000000D+00 E= 1.279548D-01
# MO Center= 3.3D-01, -4.5D-02, 6.0D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 5.559953 2 C py 206 5.456896 9 H s
# 196 -4.382002 8 H s 109 3.561378 4 Cl s
# 46 -3.451419 2 C pz 74 -3.327452 3 C py
# 186 -2.946363 7 H s 43 2.769344 2 C s
# 17 -2.716446 1 C pz 226 -2.702341 11 H s
#
# Vector 50 Occ=0.000000D+00 E= 1.393392D-01
# MO Center= 1.2D-01, 5.4D-01, -8.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 35.550008 1 C s 43 -21.016664 2 C s
# 46 10.429546 2 C pz 196 -8.397223 8 H s
# 15 -5.194287 1 C px 45 -3.877912 2 C py
# 167 -3.347476 6 O s 74 3.262060 3 C py
# 17 2.653853 1 C pz 236 2.252616 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.440951D-01
# MO Center= 6.2D-02, -7.2D-01, 9.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.087272 2 C s 72 -26.656694 3 C s
# 14 -11.862244 1 C s 206 -7.644761 9 H s
# 109 7.475804 4 Cl s 226 6.204851 11 H s
# 44 5.255507 2 C px 17 -4.801679 1 C pz
# 196 -4.129766 8 H s 73 2.605326 3 C px
#
# Vector 52 Occ=0.000000D+00 E= 1.491605D-01
# MO Center= 1.0D+00, -6.5D-01, 2.2D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 29.016848 3 C s 43 -20.676680 2 C s
# 186 7.983291 7 H s 14 -7.707289 1 C s
# 45 -7.492126 2 C py 75 -6.962166 3 C pz
# 216 -6.534553 10 H s 46 -5.765450 2 C pz
# 15 -5.346313 1 C px 196 -4.677453 8 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.639198D-01
# MO Center= 1.8D-01, -4.4D-01, -2.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -24.352862 2 C s 14 22.166304 1 C s
# 46 8.268250 2 C pz 109 6.472801 4 Cl s
# 72 -6.130435 3 C s 17 6.023623 1 C pz
# 45 -5.054428 2 C py 138 4.225925 5 O s
# 15 -3.558679 1 C px 226 -3.174914 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.717315D-01
# MO Center= 2.8D-01, -1.8D-01, 5.6D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 40.765092 2 C s 14 -18.239505 1 C s
# 72 -13.725552 3 C s 75 5.718672 3 C pz
# 44 5.575710 2 C px 74 5.572143 3 C py
# 17 -4.149234 1 C pz 109 -4.140220 4 Cl s
# 196 -4.131640 8 H s 45 4.080649 2 C py
#
# Vector 55 Occ=0.000000D+00 E= 1.791368D-01
# MO Center= 5.0D-01, -4.7D-02, 3.8D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 23.624418 2 C s 109 -16.158927 4 Cl s
# 14 -13.796045 1 C s 74 8.917427 3 C py
# 44 7.191828 2 C px 72 5.611909 3 C s
# 17 -5.510541 1 C pz 196 -5.471413 8 H s
# 111 4.955438 4 Cl py 16 4.386304 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.846642D-01
# MO Center= -4.0D-02, -9.2D-01, -7.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.268047 2 C s 14 -11.862156 1 C s
# 72 -10.050714 3 C s 45 6.425676 2 C py
# 186 -4.062813 7 H s 15 3.377604 1 C px
# 17 -3.330852 1 C pz 206 3.062560 9 H s
# 196 2.543716 8 H s 216 2.535432 10 H s
#
# Vector 57 Occ=0.000000D+00 E= 1.993233D-01
# MO Center= -1.0D-01, -4.9D-01, -2.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 24.774387 2 C s 72 -17.806624 3 C s
# 14 -9.336577 1 C s 45 4.559761 2 C py
# 73 4.471224 3 C px 46 3.861749 2 C pz
# 75 3.844743 3 C pz 196 3.306961 8 H s
# 15 3.040954 1 C px 74 3.006705 3 C py
#
# Vector 58 Occ=0.000000D+00 E= 2.182122D-01
# MO Center= 1.4D-01, -5.1D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 38.025015 2 C s 72 -23.843031 3 C s
# 14 -7.991439 1 C s 45 7.212341 2 C py
# 74 6.673248 3 C py 75 5.231481 3 C pz
# 44 4.021746 2 C px 109 -3.941655 4 Cl s
# 73 3.659018 3 C px 10 3.610609 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.252287D-01
# MO Center= -4.1D-01, -4.3D-01, -4.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.910239 2 C s 72 -18.662476 3 C s
# 14 -17.417125 1 C s 109 6.479579 4 Cl s
# 39 -5.126550 2 C s 45 4.997419 2 C py
# 75 3.445797 3 C pz 17 -3.135808 1 C pz
# 138 3.143215 5 O s 15 2.986118 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 2.285682D-01
# MO Center= -1.3D-01, -5.2D-01, -3.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 28.275349 1 C s 43 -17.791589 2 C s
# 46 10.969546 2 C pz 72 -7.678280 3 C s
# 17 6.633879 1 C pz 109 -6.294541 4 Cl s
# 74 4.265155 3 C py 75 3.250956 3 C pz
# 45 3.180836 2 C py 93 2.777905 4 Cl s
#
# Vector 61 Occ=0.000000D+00 E= 2.383373D-01
# MO Center= 8.8D-02, -7.1D-01, -5.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.940272 3 C s 43 -14.920686 2 C s
# 14 8.014858 1 C s 46 -6.236860 2 C pz
# 10 5.734580 1 C s 39 -5.471291 2 C s
# 73 -5.037258 3 C px 226 -4.610891 11 H s
# 74 -3.392855 3 C py 225 -2.786004 11 H s
#
# Vector 62 Occ=0.000000D+00 E= 2.484582D-01
# MO Center= 9.3D-02, -2.3D-01, -1.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.024039 1 C s 43 -18.776948 2 C s
# 68 5.803013 3 C s 72 4.493198 3 C s
# 45 -4.403432 2 C py 109 4.151947 4 Cl s
# 15 -4.080242 1 C px 17 3.998733 1 C pz
# 46 3.972275 2 C pz 39 -2.920428 2 C s
#
# Vector 63 Occ=0.000000D+00 E= 2.566381D-01
# MO Center= -2.0D-01, -8.1D-01, -8.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.411536 3 C s 43 -16.870086 2 C s
# 109 -6.308542 4 Cl s 75 -4.488447 3 C pz
# 44 -3.476181 2 C px 45 -3.462747 2 C py
# 138 2.948050 5 O s 15 2.621110 1 C px
# 39 -2.616254 2 C s 186 -2.466805 7 H s
#
# Vector 64 Occ=0.000000D+00 E= 2.670317D-01
# MO Center= -3.1D-01, -9.9D-01, 1.7D-01, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 7.647025 2 C py 206 6.007032 9 H s
# 14 -5.140650 1 C s 44 -4.456632 2 C px
# 205 4.308718 9 H s 72 3.967947 3 C s
# 235 -3.815636 12 H s 46 -3.362275 2 C pz
# 236 -3.055580 12 H s 73 2.643666 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 2.696173D-01
# MO Center= 2.6D-01, -3.1D-01, -5.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 35.529561 3 C s 14 -29.384112 1 C s
# 109 -11.208091 4 Cl s 46 -8.470941 2 C pz
# 17 -6.008735 1 C pz 75 -5.973495 3 C pz
# 215 -4.192849 10 H s 195 4.169688 8 H s
# 206 3.992736 9 H s 216 -3.573677 10 H s
#
# Vector 66 Occ=0.000000D+00 E= 2.885712D-01
# MO Center= 2.7D-01, -7.3D-01, -1.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 38.956653 3 C s 43 -30.324428 2 C s
# 109 -14.096523 4 Cl s 45 -6.544429 2 C py
# 14 5.393307 1 C s 15 -5.171169 1 C px
# 75 -5.073129 3 C pz 73 -4.540323 3 C px
# 225 -3.686328 11 H s 68 3.508610 3 C s
#
# Vector 67 Occ=0.000000D+00 E= 3.010193D-01
# MO Center= 2.6D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.734777 2 C s 14 -12.915811 1 C s
# 72 -9.694537 3 C s 17 -7.287253 1 C pz
# 44 6.423280 2 C px 186 5.524110 7 H s
# 196 -5.471639 8 H s 74 4.963062 3 C py
# 15 -4.626015 1 C px 46 3.884207 2 C pz
#
# Vector 68 Occ=0.000000D+00 E= 3.163462D-01
# MO Center= -8.3D-02, -7.5D-01, -1.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.996140 3 C s 109 -10.927798 4 Cl s
# 43 7.650922 2 C s 45 6.626935 2 C py
# 46 -5.171447 2 C pz 206 4.855810 9 H s
# 14 -3.953693 1 C s 215 -3.456746 10 H s
# 44 3.407714 2 C px 111 3.263470 4 Cl py
#
# Vector 69 Occ=0.000000D+00 E= 3.456322D-01
# MO Center= -1.7D-01, -1.4D+00, -5.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.921433 1 C s 43 -9.600832 2 C s
# 45 9.586951 2 C py 46 7.736558 2 C pz
# 206 6.224135 9 H s 186 -5.347193 7 H s
# 109 -4.667695 4 Cl s 140 -4.528388 5 O py
# 138 -4.493027 5 O s 16 -4.269259 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.493593D-01
# MO Center= -5.3D-01, -1.0D+00, 1.9D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.186207 2 C s 138 -8.443843 5 O s
# 72 7.919247 3 C s 109 -5.165719 4 Cl s
# 46 -4.850731 2 C pz 167 -4.864547 6 O s
# 15 4.337296 1 C px 186 -4.263034 7 H s
# 39 3.634902 2 C s 14 -3.311563 1 C s
#
# Vector 71 Occ=0.000000D+00 E= 3.534888D-01
# MO Center= -3.5D-01, -7.9D-01, -9.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.608398 2 C s 14 -12.916730 1 C s
# 167 11.389118 6 O s 72 -9.070989 3 C s
# 245 -6.611150 13 H s 15 5.117796 1 C px
# 138 5.028634 5 O s 235 -4.269048 12 H s
# 45 3.422125 2 C py 46 3.255132 2 C pz
#
# Vector 72 Occ=0.000000D+00 E= 3.732223D-01
# MO Center= -1.0D-01, -4.2D-01, -2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 24.233946 2 C s 14 -17.388099 1 C s
# 138 -11.842837 5 O s 45 9.322901 2 C py
# 72 -8.154131 3 C s 167 7.308773 6 O s
# 206 5.104176 9 H s 39 4.560532 2 C s
# 235 4.352328 12 H s 73 -4.247053 3 C px
#
# Vector 73 Occ=0.000000D+00 E= 3.816634D-01
# MO Center= 1.9D-01, 1.2D+00, 6.0D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -9.192176 3 C s 14 8.695595 1 C s
# 39 8.576972 2 C s 43 -5.786686 2 C s
# 46 4.697074 2 C pz 45 -3.086687 2 C py
# 109 2.766669 4 Cl s 35 -2.563451 2 C s
# 44 2.343767 2 C px 111 -2.248034 4 Cl py
#
# Vector 74 Occ=0.000000D+00 E= 3.981082D-01
# MO Center= 6.1D-02, 4.1D-01, 6.6D-02, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 138 6.530872 5 O s 14 -5.211682 1 C s
# 39 -5.107009 2 C s 109 4.515613 4 Cl s
# 72 -3.927191 3 C s 15 3.263558 1 C px
# 73 -3.252627 3 C px 196 3.051602 8 H s
# 46 -2.435355 2 C pz 68 2.403378 3 C s
#
# Vector 75 Occ=0.000000D+00 E= 4.068521D-01
# MO Center= 1.3D-01, 5.8D-01, 2.5D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.573158 1 C s 43 -11.696229 2 C s
# 45 -9.126925 2 C py 196 -6.290471 8 H s
# 15 -5.872195 1 C px 206 -5.157096 9 H s
# 39 5.077237 2 C s 73 -4.694963 3 C px
# 10 4.385982 1 C s 72 4.303054 3 C s
#
# Vector 76 Occ=0.000000D+00 E= 4.246145D-01
# MO Center= 1.1D-01, 6.0D-01, 5.4D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.823827 2 C s 109 -7.470074 4 Cl s
# 68 4.673065 3 C s 72 4.335374 3 C s
# 14 -3.953223 1 C s 138 -3.912889 5 O s
# 74 3.501629 3 C py 45 3.266777 2 C py
# 215 -2.717738 10 H s 226 -2.102727 11 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.361741D-01
# MO Center= 1.9D-01, 6.4D-01, 5.9D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.734783 2 C s 68 -6.598431 3 C s
# 43 -6.059644 2 C s 10 -4.234979 1 C s
# 72 4.143084 3 C s 75 -2.676237 3 C pz
# 235 -2.564154 12 H s 46 -2.272637 2 C pz
# 138 2.090090 5 O s 74 -2.022382 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.502833D-01
# MO Center= 2.2D-01, 1.1D+00, 8.3D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.724217 1 C s 72 -9.857472 3 C s
# 43 -8.199700 2 C s 109 7.886034 4 Cl s
# 68 -4.907146 3 C s 45 -2.960838 2 C py
# 138 2.641874 5 O s 10 2.622912 1 C s
# 167 -2.429356 6 O s 107 -2.169368 4 Cl py
#
# Vector 79 Occ=0.000000D+00 E= 4.618079D-01
# MO Center= -4.9D-02, 8.0D-01, -1.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.468662 3 C s 68 6.158597 3 C s
# 43 -4.275452 2 C s 39 -4.176331 2 C s
# 109 -3.460406 4 Cl s 138 3.191914 5 O s
# 235 -3.034826 12 H s 14 -1.941713 1 C s
# 185 1.720956 7 H s 64 -1.674342 3 C s
#
# Vector 80 Occ=0.000000D+00 E= 4.642824D-01
# MO Center= -1.1D-01, 1.2D+00, 8.6D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.798723 2 C s 72 -7.616497 3 C s
# 14 -5.506745 1 C s 68 -3.521226 3 C s
# 39 -3.077408 2 C s 75 2.752216 3 C pz
# 73 -2.529564 3 C px 45 2.481758 2 C py
# 216 2.434950 10 H s 10 2.421012 1 C s
#
# Vector 81 Occ=0.000000D+00 E= 4.776437D-01
# MO Center= 3.0D-01, -4.6D-01, -3.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.502781 1 C s 43 -15.248149 2 C s
# 10 11.965593 1 C s 167 -8.571341 6 O s
# 39 -4.859000 2 C s 196 -4.860525 8 H s
# 68 -4.535468 3 C s 6 -3.597677 1 C s
# 45 -3.442489 2 C py 195 -3.237372 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.969108D-01
# MO Center= 4.6D-01, 5.6D-01, 4.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.079130 2 C s 14 -13.074463 1 C s
# 72 -11.854263 3 C s 68 -6.408460 3 C s
# 109 4.596406 4 Cl s 45 4.183858 2 C py
# 17 -4.059369 1 C pz 226 3.414837 11 H s
# 10 -3.254907 1 C s 73 3.237993 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.075202D-01
# MO Center= 5.2D-01, -3.9D-01, 3.1D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.642341 3 C s 43 -13.725950 2 C s
# 39 5.454389 2 C s 68 -5.262455 3 C s
# 45 -3.490038 2 C py 46 -3.119196 2 C pz
# 42 2.617498 2 C pz 109 -2.539651 4 Cl s
# 163 -2.044955 6 O s 226 -2.014018 11 H s
#
# Vector 84 Occ=0.000000D+00 E= 5.206666D-01
# MO Center= 5.7D-01, -2.4D-01, 3.9D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 39.250412 2 C s 14 -18.384300 1 C s
# 72 -16.804648 3 C s 10 -11.399447 1 C s
# 45 6.171981 2 C py 68 -6.153519 3 C s
# 138 -3.893142 5 O s 74 3.848516 3 C py
# 167 3.734101 6 O s 39 3.628038 2 C s
#
# Vector 85 Occ=0.000000D+00 E= 5.262551D-01
# MO Center= 8.6D-02, -2.7D-01, 6.9D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.724397 2 C s 72 -9.756670 3 C s
# 10 -8.175525 1 C s 14 -5.261098 1 C s
# 235 -4.446495 12 H s 138 3.721498 5 O s
# 45 3.674750 2 C py 225 -3.045880 11 H s
# 215 2.357676 10 H s 75 2.286955 3 C pz
#
# Vector 86 Occ=0.000000D+00 E= 5.413666D-01
# MO Center= 4.2D-01, -1.7D-01, 6.4D-02, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.557511 2 C s 93 4.508805 4 Cl s
# 245 -3.539647 13 H s 216 2.681320 10 H s
# 10 -2.644163 1 C s 14 2.552670 1 C s
# 72 -2.508469 3 C s 43 2.242380 2 C s
# 68 2.229688 3 C s 109 -2.140898 4 Cl s
#
# Vector 87 Occ=0.000000D+00 E= 5.486507D-01
# MO Center= 1.4D-01, -5.5D-01, -4.2D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.802299 2 C s 14 -14.518016 1 C s
# 72 -12.019961 3 C s 45 7.215428 2 C py
# 109 -4.886745 4 Cl s 15 3.432725 1 C px
# 245 3.350257 13 H s 39 3.150310 2 C s
# 138 -3.095457 5 O s 185 -2.928042 7 H s
#
# Vector 88 Occ=0.000000D+00 E= 5.541512D-01
# MO Center= 6.4D-02, -3.7D-01, 2.0D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.686865 2 C s 72 -7.780058 3 C s
# 10 -6.151001 1 C s 109 6.054708 4 Cl s
# 68 -4.614662 3 C s 235 -4.016050 12 H s
# 14 3.858885 1 C s 42 -3.273738 2 C pz
# 35 -3.158925 2 C s 138 2.979836 5 O s
#
# Vector 89 Occ=0.000000D+00 E= 5.788958D-01
# MO Center= 4.9D-01, 1.5D-02, -3.4D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.211865 3 C s 68 10.243263 3 C s
# 10 -8.144610 1 C s 14 -7.456588 1 C s
# 109 -7.103789 4 Cl s 215 -3.822731 10 H s
# 43 3.669730 2 C s 195 3.650836 8 H s
# 39 -3.586814 2 C s 225 -2.922757 11 H s
#
# Vector 90 Occ=0.000000D+00 E= 5.815629D-01
# MO Center= 2.2D-01, -4.7D-01, 2.1D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.139024 3 C s 43 -11.637924 2 C s
# 39 6.393197 2 C s 45 -5.379683 2 C py
# 14 4.625989 1 C s 68 4.564149 3 C s
# 205 -3.739180 9 H s 13 -3.712687 1 C pz
# 93 -3.667988 4 Cl s 225 -3.489767 11 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.927560D-01
# MO Center= 1.2D-01, -1.5D-01, 6.4D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -11.154957 2 C s 14 11.058127 1 C s
# 45 -6.328265 2 C py 68 -5.979040 3 C s
# 93 5.213732 4 Cl s 215 5.088644 10 H s
# 10 5.051525 1 C s 72 -4.115750 3 C s
# 46 3.640347 2 C pz 235 3.649812 12 H s
#
# Vector 92 Occ=0.000000D+00 E= 6.003219D-01
# MO Center= 2.7D-01, -7.7D-01, 2.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.702279 3 C s 10 9.352985 1 C s
# 39 -7.483814 2 C s 14 6.489479 1 C s
# 68 5.718768 3 C s 138 -5.631648 5 O s
# 109 -5.253274 4 Cl s 225 -4.905081 11 H s
# 45 4.838405 2 C py 43 -4.349079 2 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.182923D-01
# MO Center= -1.2D-02, -5.2D-01, 6.3D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 24.307294 2 C s 39 11.602103 2 C s
# 72 -7.784403 3 C s 205 -6.056210 9 H s
# 14 -4.424244 1 C s 206 -3.699633 9 H s
# 93 -3.429201 4 Cl s 138 -3.346604 5 O s
# 40 -3.163338 2 C px 235 -3.108249 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.303050D-01
# MO Center= 3.2D-01, -1.1D-01, -1.7D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 25.312950 1 C s 43 -14.534363 2 C s
# 46 7.220558 2 C pz 68 6.351129 3 C s
# 93 6.150773 4 Cl s 109 -5.003851 4 Cl s
# 17 4.879278 1 C pz 74 3.704022 3 C py
# 42 -3.515231 2 C pz 72 -3.273202 3 C s
#
# Vector 95 Occ=0.000000D+00 E= 6.460208D-01
# MO Center= 3.2D-01, -5.5D-01, -3.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -21.577439 3 C s 43 19.807194 2 C s
# 109 6.679714 4 Cl s 14 -5.789522 1 C s
# 75 3.771146 3 C pz 39 -3.737761 2 C s
# 215 3.754733 10 H s 44 3.679612 2 C px
# 11 -2.814140 1 C px 167 2.573402 6 O s
#
# Vector 96 Occ=0.000000D+00 E= 6.525558D-01
# MO Center= 2.2D-01, 9.2D-02, -6.1D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.542482 1 C s 10 5.529961 1 C s
# 39 5.338004 2 C s 195 -5.108751 8 H s
# 167 -4.379435 6 O s 68 -4.154426 3 C s
# 13 -2.140660 1 C pz 138 -2.145087 5 O s
# 15 -1.909089 1 C px 205 -1.860069 9 H s
#
# Vector 97 Occ=0.000000D+00 E= 6.728001D-01
# MO Center= 1.5D-01, 6.9D-02, 3.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.208556 1 C s 39 14.420517 2 C s
# 43 -14.349228 2 C s 72 -9.091724 3 C s
# 109 8.761406 4 Cl s 93 -5.265343 4 Cl s
# 138 -4.407982 5 O s 74 -4.042508 3 C py
# 17 3.692331 1 C pz 35 -3.627126 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.908039D-01
# MO Center= 1.9D-01, -3.7D-01, -1.5D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 15.301257 1 C s 167 -8.726631 6 O s
# 68 7.744284 3 C s 138 -5.141924 5 O s
# 43 4.825013 2 C s 39 -4.784329 2 C s
# 6 -4.362536 1 C s 40 -3.737523 2 C px
# 245 3.505947 13 H s 45 -2.763542 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.023586D-01
# MO Center= 4.4D-02, -3.2D-01, 3.3D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.797131 3 C s 43 -18.761302 2 C s
# 39 14.106689 2 C s 68 -8.441237 3 C s
# 109 -5.337708 4 Cl s 138 -4.557277 5 O s
# 45 -4.445520 2 C py 46 -3.982106 2 C pz
# 35 -3.911085 2 C s 75 -3.914611 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.223065D-01
# MO Center= -1.0D-01, -8.4D-01, -7.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.729101 2 C s 14 -8.298060 1 C s
# 10 5.511682 1 C s 46 -3.022761 2 C pz
# 17 -2.942411 1 C pz 167 -2.685898 6 O s
# 163 -2.312075 6 O s 45 2.039569 2 C py
# 72 -1.875139 3 C s 12 -1.821889 1 C py
#
# Vector 101 Occ=0.000000D+00 E= 7.544601D-01
# MO Center= 4.0D-02, 1.4D-01, 6.4D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.280019 1 C s 43 -7.466887 2 C s
# 138 -7.220520 5 O s 14 6.961875 1 C s
# 167 -4.950480 6 O s 72 4.605967 3 C s
# 39 4.089195 2 C s 235 3.066463 12 H s
# 68 2.978246 3 C s 69 -2.706893 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.182047D-01
# MO Center= -4.7D-01, -1.7D-01, 2.4D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.918443 2 C s 10 -10.565580 1 C s
# 68 -6.267779 3 C s 14 -5.865801 1 C s
# 43 4.493500 2 C s 72 4.024189 3 C s
# 167 3.305126 6 O s 6 2.925390 1 C s
# 35 -2.866657 2 C s 134 -2.077375 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.423381D-01
# MO Center= 1.6D-01, 9.1D-01, 6.4D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 8.924125 4 Cl s 72 8.265279 3 C s
# 68 -6.400863 3 C s 43 -5.744698 2 C s
# 138 4.061047 5 O s 10 3.594358 1 C s
# 92 -3.414680 4 Cl s 45 -3.372949 2 C py
# 39 -3.067313 2 C s 107 -2.553680 4 Cl py
#
# Vector 104 Occ=0.000000D+00 E= 8.554075D-01
# MO Center= 1.5D-01, -7.3D-01, -4.2D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.700514 2 C s 10 -8.747843 1 C s
# 35 -3.114116 2 C s 13 -2.676129 1 C pz
# 40 2.268497 2 C px 6 2.074595 1 C s
# 53 -1.736007 2 C dxx 56 -1.705203 2 C dyy
# 43 -1.644166 2 C s 205 -1.511043 9 H s
#
# Vector 105 Occ=0.000000D+00 E= 8.642589D-01
# MO Center= 1.5D-01, -3.5D-02, 1.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.263603 3 C s 43 -5.319462 2 C s
# 14 5.247485 1 C s 39 -4.909670 2 C s
# 45 -4.588291 2 C py 167 -3.066978 6 O s
# 41 -3.036761 2 C py 64 -2.922722 3 C s
# 206 -2.476785 9 H s 205 -2.018040 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.025269D-01
# MO Center= 3.2D-02, -7.9D-01, -3.9D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.108795 1 C s 43 -6.968540 2 C s
# 39 -5.392399 2 C s 72 5.350646 3 C s
# 42 3.833086 2 C pz 14 3.579921 1 C s
# 45 -3.369341 2 C py 167 -3.209803 6 O s
# 6 -3.074507 1 C s 68 -2.917352 3 C s
#
# Vector 107 Occ=0.000000D+00 E= 9.214918D-01
# MO Center= -1.7D-01, -3.5D-01, 2.2D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.547772 3 C s 39 -5.067755 2 C s
# 138 4.826022 5 O s 93 -4.542436 4 Cl s
# 45 -3.987790 2 C py 43 -3.149572 2 C s
# 41 -3.068747 2 C py 109 2.995915 4 Cl s
# 134 -2.811183 5 O s 206 -2.530217 9 H s
#
# Vector 108 Occ=0.000000D+00 E= 9.357702D-01
# MO Center= 2.8D-01, -4.0D-01, -3.3D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.092160 2 C s 14 -4.623554 1 C s
# 72 -3.700851 3 C s 10 2.300892 1 C s
# 40 -2.291045 2 C px 93 2.162265 4 Cl s
# 167 2.066644 6 O s 134 -2.041700 5 O s
# 13 1.940739 1 C pz 11 1.749153 1 C px
#
# Vector 109 Occ=0.000000D+00 E= 9.869938D-01
# MO Center= -1.7D-01, -9.4D-01, -8.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.515479 2 C s 72 6.344282 3 C s
# 109 -3.996350 4 Cl s 42 -3.253794 2 C pz
# 10 -3.209366 1 C s 13 -2.963589 1 C pz
# 138 -2.781951 5 O s 163 2.706295 6 O s
# 167 -2.718373 6 O s 164 -2.668853 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.002938D+00
# MO Center= 2.9D-01, -4.3D-01, -9.2D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.033007 3 C s 68 -4.445073 3 C s
# 10 4.185302 1 C s 134 -3.780101 5 O s
# 12 -3.590922 1 C py 43 -2.803802 2 C s
# 41 2.689093 2 C py 167 -2.687991 6 O s
# 69 2.579461 3 C px 14 2.349254 1 C s
#
# Vector 111 Occ=0.000000D+00 E= 1.030309D+00
# MO Center= -1.5D-01, -5.1D-01, -3.1D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.940665 2 C s 138 -5.866462 5 O s
# 14 -3.613893 1 C s 167 -3.347618 6 O s
# 40 -3.125676 2 C px 45 3.022011 2 C py
# 46 -2.793487 2 C pz 109 -2.409550 4 Cl s
# 72 2.352443 3 C s 71 -2.115473 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.038718D+00
# MO Center= -3.9D-01, -6.6D-01, -4.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.122008 2 C s 14 -8.333150 1 C s
# 10 -4.831261 1 C s 39 4.409201 2 C s
# 93 -3.744128 4 Cl s 46 -3.266587 2 C pz
# 134 -2.665679 5 O s 163 2.503596 6 O s
# 45 2.137707 2 C py 135 -2.094989 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.076133D+00
# MO Center= 1.3D-01, -4.7D-01, -3.0D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.034047 2 C s 39 5.853305 2 C s
# 138 -4.953559 5 O s 72 -4.717172 3 C s
# 68 -4.526884 3 C s 10 -3.638436 1 C s
# 14 -3.637987 1 C s 93 3.240573 4 Cl s
# 42 -2.966847 2 C pz 11 2.874862 1 C px
#
# Vector 114 Occ=0.000000D+00 E= 1.084105D+00
# MO Center= 2.4D-01, -8.4D-01, -6.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.689503 2 C s 10 3.650925 1 C s
# 14 -3.655476 1 C s 163 3.503605 6 O s
# 72 -3.245523 3 C s 138 -2.867784 5 O s
# 68 -2.552501 3 C s 206 -2.368257 9 H s
# 39 -2.277054 2 C s 244 -2.211833 13 H s
#
# Vector 115 Occ=0.000000D+00 E= 1.095893D+00
# MO Center= 2.5D-01, -7.7D-01, -8.6D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.258524 2 C s 14 -17.937552 1 C s
# 10 -7.690091 1 C s 167 7.160194 6 O s
# 39 4.841812 2 C s 45 4.667353 2 C py
# 72 -4.555780 3 C s 138 -4.330514 5 O s
# 68 -2.972440 3 C s 46 -2.889326 2 C pz
#
# Vector 116 Occ=0.000000D+00 E= 1.104354D+00
# MO Center= 1.0D-01, -6.8D-01, -1.2D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.770116 1 C s 134 3.647162 5 O s
# 10 3.039856 1 C s 138 -2.227301 5 O s
# 46 2.164964 2 C pz 93 2.005423 4 Cl s
# 69 1.816524 3 C px 11 -1.679394 1 C px
# 109 -1.664678 4 Cl s 196 -1.492681 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.113991D+00
# MO Center= -6.6D-01, -7.8D-01, 1.2D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.765945 2 C s 14 -9.982803 1 C s
# 138 -8.549488 5 O s 45 4.637630 2 C py
# 10 -3.814498 1 C s 39 2.900985 2 C s
# 109 -2.693311 4 Cl s 72 -2.467307 3 C s
# 134 2.195406 5 O s 15 2.156645 1 C px
#
# Vector 118 Occ=0.000000D+00 E= 1.130947D+00
# MO Center= 1.6D-02, -8.0D-01, -4.8D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -8.140665 2 C s 10 7.650490 1 C s
# 43 -7.609339 2 C s 68 4.835299 3 C s
# 14 4.159558 1 C s 163 -2.680479 6 O s
# 42 2.286714 2 C pz 134 2.104158 5 O s
# 12 -2.019145 1 C py 72 1.992730 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.151176D+00
# MO Center= 1.3D-01, -8.1D-01, -7.3D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.304808 2 C s 14 -9.135419 1 C s
# 163 -8.544578 6 O s 10 5.683947 1 C s
# 138 -4.166301 5 O s 167 3.994547 6 O s
# 11 -2.623744 1 C px 68 2.319692 3 C s
# 46 -2.280120 2 C pz 159 2.059387 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.154275D+00
# MO Center= -9.2D-02, -6.5D-01, -7.3D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.175448 1 C s 39 -3.670532 2 C s
# 41 3.217015 2 C py 14 -2.889596 1 C s
# 68 -2.501266 3 C s 71 2.107129 3 C pz
# 167 1.848500 6 O s 6 -1.828695 1 C s
# 205 1.825718 9 H s 42 1.725727 2 C pz
#
# Vector 121 Occ=0.000000D+00 E= 1.176147D+00
# MO Center= -1.2D-01, -1.2D+00, -1.1D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.756597 2 C s 72 -8.800282 3 C s
# 10 -8.244810 1 C s 39 6.110688 2 C s
# 14 -5.654068 1 C s 68 -4.989326 3 C s
# 44 3.796370 2 C px 167 3.663187 6 O s
# 46 3.434392 2 C pz 134 -2.899591 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.193635D+00
# MO Center= -3.3D-02, -6.1D-01, -2.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.690442 2 C s 14 -7.478736 1 C s
# 163 -6.454252 6 O s 134 -5.038997 5 O s
# 72 -4.946718 3 C s 45 4.450583 2 C py
# 167 3.595546 6 O s 41 2.922315 2 C py
# 15 2.869713 1 C px 40 -2.640030 2 C px
#
# Vector 123 Occ=0.000000D+00 E= 1.218108D+00
# MO Center= 3.5D-01, -4.8D-01, 3.8D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.292367 3 C s 40 -5.228611 2 C px
# 68 4.327609 3 C s 43 -2.734043 2 C s
# 134 -2.695056 5 O s 35 -2.024126 2 C s
# 70 -1.999556 3 C py 138 -2.002075 5 O s
# 109 -1.963755 4 Cl s 86 1.792757 3 C dyz
#
# Vector 124 Occ=0.000000D+00 E= 1.221711D+00
# MO Center= 2.1D-01, -6.1D-01, -2.3D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.213811 5 O s 68 -4.625923 3 C s
# 138 -3.807138 5 O s 72 -3.371794 3 C s
# 45 2.917915 2 C py 43 2.568496 2 C s
# 10 2.335469 1 C s 11 -2.249184 1 C px
# 42 1.937747 2 C pz 186 -1.934043 7 H s
#
# Vector 125 Occ=0.000000D+00 E= 1.229343D+00
# MO Center= 3.2D-01, -2.5D-01, -1.1D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.592555 1 C s 39 -7.398285 2 C s
# 14 6.477304 1 C s 43 -6.307822 2 C s
# 68 6.298087 3 C s 72 4.932492 3 C s
# 167 -3.482170 6 O s 93 -2.876942 4 Cl s
# 11 -2.723009 1 C px 45 -2.407855 2 C py
#
# Vector 126 Occ=0.000000D+00 E= 1.265325D+00
# MO Center= -1.3D-01, -6.6D-01, -1.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.711549 3 C s 68 6.017519 3 C s
# 43 -5.950319 2 C s 134 2.970502 5 O s
# 109 -2.788633 4 Cl s 42 -2.341715 2 C pz
# 225 -2.332548 11 H s 14 2.194115 1 C s
# 138 -2.132540 5 O s 11 1.983111 1 C px
#
# Vector 127 Occ=0.000000D+00 E= 1.271703D+00
# MO Center= 3.8D-01, -4.7D-01, 1.5D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.395691 2 C s 39 5.888983 2 C s
# 68 -5.800939 3 C s 14 -4.755305 1 C s
# 134 -3.798377 5 O s 64 2.402483 3 C s
# 138 -2.400557 5 O s 40 -2.327566 2 C px
# 82 2.069626 3 C dxx 70 1.997086 3 C py
#
# Vector 128 Occ=0.000000D+00 E= 1.308285D+00
# MO Center= 4.4D-01, -2.9D-01, -2.2D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.443434 1 C s 43 -6.062811 2 C s
# 68 -5.284338 3 C s 10 5.024326 1 C s
# 13 3.773478 1 C pz 64 3.540508 3 C s
# 70 -2.703122 3 C py 35 -2.621967 2 C s
# 196 -2.622335 8 H s 87 2.584657 3 C dzz
#
# Vector 129 Occ=0.000000D+00 E= 1.311041D+00
# MO Center= 2.8D-01, -4.6D-01, -5.8D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.676575 3 C s 10 -6.297002 1 C s
# 43 6.320487 2 C s 71 -4.009632 3 C pz
# 14 -3.159583 1 C s 64 -2.835241 3 C s
# 93 -2.819391 4 Cl s 42 -2.495998 2 C pz
# 138 -2.445548 5 O s 215 -2.087857 10 H s
#
# Vector 130 Occ=0.000000D+00 E= 1.329623D+00
# MO Center= 2.2D-01, -4.3D-01, -2.4D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.592316 3 C s 14 -5.430612 1 C s
# 10 -4.651214 1 C s 39 4.116606 2 C s
# 41 4.126584 2 C py 68 -3.327895 3 C s
# 43 3.028597 2 C s 109 -3.025345 4 Cl s
# 215 -2.544197 10 H s 12 -2.310981 1 C py
#
# Vector 131 Occ=0.000000D+00 E= 1.364617D+00
# MO Center= 2.2D-01, -5.1D-01, 6.7D-03, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.750214 2 C s 134 4.540950 5 O s
# 13 4.251152 1 C pz 68 -4.169951 3 C s
# 43 -4.017700 2 C s 42 3.742943 2 C pz
# 167 3.366755 6 O s 71 3.148085 3 C pz
# 163 2.714346 6 O s 12 2.373548 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.392514D+00
# MO Center= 1.6D-01, -2.9D-01, -9.6D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.569949 2 C s 68 4.647309 3 C s
# 163 -4.003039 6 O s 10 -3.825670 1 C s
# 72 -3.640544 3 C s 6 2.242845 1 C s
# 14 -2.227958 1 C s 69 -2.230273 3 C px
# 214 2.080394 10 H s 195 2.061028 8 H s
#
# Vector 133 Occ=0.000000D+00 E= 1.404369D+00
# MO Center= 2.6D-01, -5.3D-01, 7.0D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.509753 6 O s 134 -3.640371 5 O s
# 39 3.466379 2 C s 6 -3.083406 1 C s
# 10 2.716230 1 C s 45 -2.450069 2 C py
# 29 -2.173232 1 C dzz 27 -2.160017 1 C dyy
# 41 2.130942 2 C py 13 1.930808 1 C pz
#
# Vector 134 Occ=0.000000D+00 E= 1.416395D+00
# MO Center= 4.7D-02, -8.3D-01, -3.1D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.003665 1 C s 43 -8.171959 2 C s
# 14 7.062347 1 C s 68 7.023385 3 C s
# 39 -5.682225 2 C s 6 -3.674088 1 C s
# 167 -3.430011 6 O s 235 3.090726 12 H s
# 27 -2.987842 1 C dyy 41 -2.696559 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.427963D+00
# MO Center= -2.8D-02, -1.0D+00, -6.9D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.856624 1 C s 10 7.698518 1 C s
# 72 -5.441703 3 C s 39 3.734800 2 C s
# 43 -3.310548 2 C s 109 3.167622 4 Cl s
# 167 -2.824869 6 O s 6 -2.796347 1 C s
# 134 -2.531251 5 O s 24 -2.260926 1 C dxx
#
# Vector 136 Occ=0.000000D+00 E= 1.453570D+00
# MO Center= 3.1D-01, -6.9D-01, 3.3D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.475362 1 C s 68 -4.748829 3 C s
# 138 3.041409 5 O s 194 3.035271 8 H s
# 43 2.598745 2 C s 6 -2.554413 1 C s
# 225 2.495780 11 H s 27 -2.352607 1 C dyy
# 12 -2.330779 1 C py 39 -2.174379 2 C s
#
# Vector 137 Occ=0.000000D+00 E= 1.464711D+00
# MO Center= 4.2D-01, -7.5D-01, -3.6D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.749735 2 C s 10 5.389984 1 C s
# 72 -3.445358 3 C s 205 -3.405708 9 H s
# 11 -3.294051 1 C px 194 -2.885995 8 H s
# 134 -2.842316 5 O s 195 -2.849037 8 H s
# 206 -2.438060 9 H s 45 -2.369812 2 C py
#
# Vector 138 Occ=0.000000D+00 E= 1.473053D+00
# MO Center= -3.2D-02, -4.3D-01, 3.7D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.831405 3 C s 42 4.566202 2 C pz
# 64 -3.720520 3 C s 72 3.415916 3 C s
# 87 -3.147079 3 C dzz 134 -3.005042 5 O s
# 39 -2.817374 2 C s 138 -2.668668 5 O s
# 235 2.653845 12 H s 82 -2.613625 3 C dxx
#
# Vector 139 Occ=0.000000D+00 E= 1.487498D+00
# MO Center= -7.7D-02, -2.1D-01, -5.1D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.815474 2 C s 14 -4.617851 1 C s
# 72 3.775171 3 C s 35 -3.387597 2 C s
# 10 3.201925 1 C s 11 -2.986808 1 C px
# 6 -2.872261 1 C s 41 2.755088 2 C py
# 184 2.661048 7 H s 235 -2.661258 12 H s
#
# Vector 140 Occ=0.000000D+00 E= 1.526997D+00
# MO Center= 8.2D-01, -1.7D-01, 4.4D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.166532 3 C s 85 -3.644904 3 C dyy
# 87 -3.499098 3 C dzz 64 -3.312956 3 C s
# 14 3.292996 1 C s 39 -3.045078 2 C s
# 215 -2.926660 10 H s 185 -2.695998 7 H s
# 82 -2.670668 3 C dxx 45 2.402726 2 C py
#
# Vector 141 Occ=0.000000D+00 E= 1.551869D+00
# MO Center= 3.5D-01, -4.3D-01, -1.8D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.024320 3 C s 68 -4.326169 3 C s
# 64 3.977710 3 C s 184 -3.380943 7 H s
# 24 3.270481 1 C dxx 82 3.152206 3 C dxx
# 6 2.732528 1 C s 39 -2.613671 2 C s
# 85 2.412044 3 C dyy 87 2.394675 3 C dzz
#
# Vector 142 Occ=0.000000D+00 E= 1.569793D+00
# MO Center= 3.8D-01, -7.3D-01, 4.4D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.948543 3 C s 39 8.954774 2 C s
# 14 -5.375158 1 C s 205 -4.439998 9 H s
# 45 -4.338194 2 C py 41 -3.741213 2 C py
# 64 3.204212 3 C s 204 -2.972312 9 H s
# 214 -2.972260 10 H s 215 -2.862228 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593794D+00
# MO Center= 1.7D-01, -4.2D-01, -2.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.428873 2 C s 10 8.464602 1 C s
# 14 8.439321 1 C s 72 -5.163658 3 C s
# 58 -4.332017 2 C dzz 35 -4.303655 2 C s
# 167 -3.631526 6 O s 195 -3.259207 8 H s
# 138 -3.127878 5 O s 53 -3.088129 2 C dxx
#
# Vector 144 Occ=0.000000D+00 E= 1.614581D+00
# MO Center= 1.9D-01, -5.0D-01, 1.8D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.040538 3 C s 43 -10.098512 2 C s
# 10 9.628974 1 C s 167 -4.590412 6 O s
# 6 -4.212561 1 C s 138 -4.028064 5 O s
# 24 -3.554268 1 C dxx 204 2.873036 9 H s
# 224 -2.874914 11 H s 27 -2.614330 1 C dyy
#
# Vector 145 Occ=0.000000D+00 E= 1.621039D+00
# MO Center= 1.3D-01, -4.4D-01, -3.8D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.807073 3 C s 39 -5.489260 2 C s
# 43 2.952310 2 C s 42 -2.766599 2 C pz
# 82 -2.679783 3 C dxx 93 2.689296 4 Cl s
# 41 -2.589085 2 C py 53 2.208326 2 C dxx
# 64 -1.955310 3 C s 194 1.930386 8 H s
#
# Vector 146 Occ=0.000000D+00 E= 1.638562D+00
# MO Center= 8.7D-02, -5.8D-01, -2.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 27.051208 2 C s 10 -16.724708 1 C s
# 35 -8.930573 2 C s 56 -7.713068 2 C dyy
# 68 -7.519619 3 C s 6 6.045371 1 C s
# 14 5.646876 1 C s 58 -5.471671 2 C dzz
# 53 -5.277063 2 C dxx 27 4.741903 1 C dyy
#
# Vector 147 Occ=0.000000D+00 E= 1.702012D+00
# MO Center= -1.0D-01, -5.8D-01, -5.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.061592 1 C s 39 -7.922100 2 C s
# 43 3.279807 2 C s 35 3.243961 2 C s
# 204 -3.252482 9 H s 57 -3.218027 2 C dyz
# 24 -2.888335 1 C dxx 56 2.892869 2 C dyy
# 134 2.877419 5 O s 41 -2.683616 2 C py
#
# Vector 148 Occ=0.000000D+00 E= 1.804078D+00
# MO Center= 1.2D-01, 1.6D+00, 7.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.879983 4 Cl s 72 8.658685 3 C s
# 109 -7.375322 4 Cl s 43 -6.582716 2 C s
# 68 -5.410082 3 C s 122 -5.210095 4 Cl dyy
# 119 -5.069081 4 Cl dxx 124 -5.066016 4 Cl dzz
# 14 3.658073 1 C s 10 3.235116 1 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.863519D+00
# MO Center= -3.0D-01, -8.9D-01, -1.0D+00, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.720595 2 C s 14 -7.010374 1 C s
# 39 5.955038 2 C s 68 -3.228118 3 C s
# 41 2.540694 2 C py 72 -1.768843 3 C s
# 57 1.704974 2 C dyz 35 -1.554125 2 C s
# 45 1.439519 2 C py 10 -1.320695 1 C s
#
# Vector 150 Occ=0.000000D+00 E= 1.903489D+00
# MO Center= -5.6D-01, -1.0D+00, -8.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.424653 3 C s 14 -1.908781 1 C s
# 39 1.661249 2 C s 10 -1.512396 1 C s
# 27 1.320273 1 C dyy 6 1.286186 1 C s
# 152 1.287810 5 O dyz 43 -1.260881 2 C s
# 134 1.235854 5 O s 138 -1.211733 5 O s
#
# Vector 151 Occ=0.000000D+00 E= 1.991991D+00
# MO Center= -2.3D-01, -1.0D+00, -7.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.700081 3 C s 43 4.539116 2 C s
# 42 -2.064364 2 C pz 46 1.532756 2 C pz
# 54 -1.242897 2 C dxy 224 -1.156677 11 H s
# 14 1.118918 1 C s 74 0.973650 3 C py
# 150 0.949667 5 O dxz 134 -0.898134 5 O s
#
# Vector 152 Occ=0.000000D+00 E= 2.037817D+00
# MO Center= -3.6D-01, -7.7D-01, -6.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.642813 2 C s 10 3.914003 1 C s
# 68 -3.646929 3 C s 72 -3.470015 3 C s
# 55 2.529962 2 C dxz 14 -2.379313 1 C s
# 24 -1.934751 1 C dxx 93 -1.562909 4 Cl s
# 25 -1.531912 1 C dxy 109 1.529810 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.123666D+00
# MO Center= -8.3D-01, -7.4D-01, -2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.074249 1 C s 72 3.459229 3 C s
# 39 -3.084786 2 C s 134 -2.711119 5 O s
# 54 -2.311288 2 C dxy 35 2.285412 2 C s
# 204 -2.013682 9 H s 135 -1.797594 5 O px
# 43 1.769572 2 C s 41 -1.760767 2 C py
#
# Vector 154 Occ=0.000000D+00 E= 2.186263D+00
# MO Center= -1.4D-01, -1.0D+00, -1.3D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.665562 1 C s 163 -2.164215 6 O s
# 26 1.929980 1 C dxz 68 1.842817 3 C s
# 10 1.760447 1 C s 167 -1.689044 6 O s
# 138 -1.584417 5 O s 43 -1.496297 2 C s
# 165 -1.424653 6 O py 55 1.361282 2 C dxz
#
# Vector 155 Occ=0.000000D+00 E= 2.226056D+00
# MO Center= 2.1D-01, -1.1D+00, -1.5D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.291634 6 O s 43 -4.563952 2 C s
# 10 -4.388410 1 C s 28 -2.274013 1 C dyz
# 12 2.111638 1 C py 134 2.029218 5 O s
# 165 1.810795 6 O py 166 1.744264 6 O pz
# 14 1.590993 1 C s 13 1.513164 1 C pz
#
# Vector 156 Occ=0.000000D+00 E= 2.271256D+00
# MO Center= -5.4D-01, -3.0D-01, -1.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.380119 2 C s 39 4.673624 2 C s
# 134 -3.937091 5 O s 138 -3.618553 5 O s
# 40 -3.466081 2 C px 163 -3.350370 6 O s
# 135 -2.882924 5 O px 109 -2.754598 4 Cl s
# 68 2.433270 3 C s 45 2.337463 2 C py
#
# Vector 157 Occ=0.000000D+00 E= 2.319337D+00
# MO Center= 1.8D-02, 1.1D+00, 3.5D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.736470 2 C s 163 3.488722 6 O s
# 244 -3.344545 13 H s 134 -2.009599 5 O s
# 164 -1.874607 6 O px 103 -1.806738 4 Cl px
# 100 1.599864 4 Cl px 72 -1.554655 3 C s
# 14 -1.368924 1 C s 250 -1.358307 13 H px
#
# Vector 158 Occ=0.000000D+00 E= 2.324744D+00
# MO Center= 1.1D-02, -5.8D-01, -1.0D+00, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 6.969843 6 O s 244 -6.835534 13 H s
# 164 -3.884783 6 O px 250 -2.747809 13 H px
# 134 -2.716938 5 O s 167 -2.282799 6 O s
# 245 1.953792 13 H s 168 1.535486 6 O px
# 15 -1.468684 1 C px 72 1.467672 3 C s
#
# Vector 159 Occ=0.000000D+00 E= 2.364194D+00
# MO Center= -7.7D-01, -1.3D-01, 4.7D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.320044 2 C s 234 6.638957 12 H s
# 134 -6.530784 5 O s 72 -4.726902 3 C s
# 136 -3.876547 5 O py 14 -3.515379 1 C s
# 241 -2.594596 12 H py 39 -2.126976 2 C s
# 244 1.867723 13 H s 35 1.542937 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.377487D+00
# MO Center= 5.8D-02, 1.5D+00, 7.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.013917 2 C s 39 -3.871592 2 C s
# 72 -3.202198 3 C s 14 -2.829172 1 C s
# 134 2.290883 5 O s 105 -1.949445 4 Cl pz
# 102 1.639876 4 Cl pz 41 -1.439366 2 C py
# 108 1.291754 4 Cl pz 56 1.150230 2 C dyy
#
# Vector 161 Occ=0.000000D+00 E= 2.425737D+00
# MO Center= 1.0D-01, 1.7D+00, 9.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.334320 2 C s 39 4.979204 2 C s
# 14 -4.029894 1 C s 10 -2.860891 1 C s
# 68 -2.757699 3 C s 134 -2.271238 5 O s
# 115 1.834634 4 Cl dxz 72 -1.417641 3 C s
# 121 -1.362174 4 Cl dxz 45 1.295062 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.446026D+00
# MO Center= -1.1D-01, 1.2D+00, 7.0D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.222001 2 C s 134 4.371375 5 O s
# 234 -3.697641 12 H s 68 -3.635661 3 C s
# 136 2.166507 5 O py 35 -1.974059 2 C s
# 10 -1.611892 1 C s 71 1.546042 3 C pz
# 109 -1.475835 4 Cl s 241 1.445392 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.463746D+00
# MO Center= -4.3D-02, 9.0D-01, 6.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 11.277244 2 C s 10 -3.693791 1 C s
# 35 -2.958219 2 C s 68 -2.937768 3 C s
# 138 -2.846976 5 O s 56 -2.544114 2 C dyy
# 43 2.461236 2 C s 58 -2.084279 2 C dzz
# 41 1.859587 2 C py 104 1.849461 4 Cl py
#
# Vector 164 Occ=0.000000D+00 E= 2.530834D+00
# MO Center= 1.4D-01, 1.4D+00, 9.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.025716 2 C s 14 -2.127224 1 C s
# 114 -1.461911 4 Cl dxy 138 -1.387213 5 O s
# 120 1.297337 4 Cl dxy 45 1.224019 2 C py
# 39 1.176555 2 C s 215 -1.134662 10 H s
# 40 -1.118587 2 C px 73 1.072598 3 C px
#
# Vector 165 Occ=0.000000D+00 E= 2.606296D+00
# MO Center= 1.2D-01, 1.4D+00, 8.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.227849 2 C s 138 -2.379561 5 O s
# 10 -2.189909 1 C s 35 -2.064850 2 C s
# 41 2.031176 2 C py 163 1.751990 6 O s
# 56 -1.729866 2 C dyy 68 -1.672148 3 C s
# 43 1.656145 2 C s 123 -1.499684 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.641186D+00
# MO Center= 1.6D-01, -7.7D-01, -1.1D+00, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.326642 1 C s 43 -5.381298 2 C s
# 10 3.345326 1 C s 167 -2.551590 6 O s
# 93 2.384929 4 Cl s 163 2.287244 6 O s
# 184 2.040128 7 H s 45 -1.715903 2 C py
# 11 -1.613558 1 C px 194 -1.565377 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.696712D+00
# MO Center= -1.4D-01, 6.8D-01, 4.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.178297 4 Cl s 43 -4.924509 2 C s
# 68 -4.774584 3 C s 39 3.277346 2 C s
# 138 2.486543 5 O s 134 -2.100740 5 O s
# 14 2.005388 1 C s 119 -1.664395 4 Cl dxx
# 124 -1.632956 4 Cl dzz 10 -1.583360 1 C s
#
# Vector 168 Occ=0.000000D+00 E= 2.712933D+00
# MO Center= -4.4D-01, -1.4D-01, 1.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.453930 2 C s 72 -9.875404 3 C s
# 14 -7.406720 1 C s 39 -5.330586 2 C s
# 45 3.284593 2 C py 134 2.130079 5 O s
# 93 2.046292 4 Cl s 138 -1.935569 5 O s
# 224 -1.932373 11 H s 15 1.412378 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.779912D+00
# MO Center= 5.0D-01, -3.0D-01, 6.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.705300 3 C s 214 3.343597 10 H s
# 204 -2.657310 9 H s 68 -2.571386 3 C s
# 138 -2.338615 5 O s 109 -1.974313 4 Cl s
# 10 1.960435 1 C s 69 -1.663240 3 C px
# 41 -1.630953 2 C py 42 1.580389 2 C pz
#
# Vector 170 Occ=0.000000D+00 E= 2.810547D+00
# MO Center= 9.4D-02, -1.3D-01, 6.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.829461 11 H s 69 2.254109 3 C px
# 194 -1.779435 8 H s 14 -1.663499 1 C s
# 163 -1.655471 6 O s 71 -1.578642 3 C pz
# 214 -1.463504 10 H s 72 1.199439 3 C s
# 232 -1.140750 11 H pz 244 -1.140345 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.848419D+00
# MO Center= 8.5D-01, -5.8D-01, -5.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.015113 1 C s 184 3.979629 7 H s
# 43 -3.716746 2 C s 68 2.440536 3 C s
# 41 -2.161322 2 C py 11 -2.111737 1 C px
# 10 -1.616246 1 C s 204 -1.544463 9 H s
# 39 -1.399358 2 C s 194 1.351857 8 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.930280D+00
# MO Center= 7.8D-02, -3.5D-01, -4.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.938194 2 C s 35 -2.441091 2 C s
# 134 -2.330840 5 O s 194 -2.234568 8 H s
# 184 2.080316 7 H s 224 -2.004624 11 H s
# 72 -1.863308 3 C s 244 -1.795159 13 H s
# 56 -1.526863 2 C dyy 58 -1.520499 2 C dzz
#
# Vector 173 Occ=0.000000D+00 E= 3.011077D+00
# MO Center= 2.7D-01, -8.6D-01, 2.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.684486 9 H s 41 4.001210 2 C py
# 14 3.529529 1 C s 134 -2.397655 5 O s
# 43 -2.126177 2 C s 39 1.683211 2 C s
# 56 -1.597577 2 C dyy 72 1.588992 3 C s
# 10 -1.532614 1 C s 35 -1.343529 2 C s
#
# Vector 174 Occ=0.000000D+00 E= 3.051991D+00
# MO Center= 4.0D-01, -3.4D-01, 1.8D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.392539 2 C s 194 -3.540045 8 H s
# 68 -3.174784 3 C s 14 -2.991505 1 C s
# 10 2.967525 1 C s 72 -2.679550 3 C s
# 214 2.644428 10 H s 163 -2.231075 6 O s
# 167 2.044059 6 O s 138 -1.888093 5 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.139463D+00
# MO Center= 2.4D-01, -6.8D-01, 2.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.524779 1 C s 204 -3.272369 9 H s
# 224 -3.207795 11 H s 41 -2.701042 2 C py
# 68 2.662650 3 C s 167 -2.107745 6 O s
# 72 -2.038923 3 C s 14 1.932633 1 C s
# 43 1.887266 2 C s 138 -1.572255 5 O s
#
# Vector 176 Occ=0.000000D+00 E= 3.195892D+00
# MO Center= 6.1D-02, -4.0D-01, 5.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.392841 5 O s 43 3.086690 2 C s
# 214 -2.533743 10 H s 138 -2.419101 5 O s
# 10 1.901194 1 C s 68 1.480966 3 C s
# 72 -1.407757 3 C s 151 -1.362334 5 O dyy
# 69 1.288006 3 C px 153 -1.186697 5 O dzz
#
# Vector 177 Occ=0.000000D+00 E= 3.200275D+00
# MO Center= 4.7D-01, -8.2D-01, -8.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.567538 1 C s 43 -5.857230 2 C s
# 163 5.548898 6 O s 167 -3.699646 6 O s
# 39 3.451992 2 C s 68 -2.340665 3 C s
# 177 -1.794652 6 O dxx 194 -1.625421 8 H s
# 180 -1.603985 6 O dyy 182 -1.540945 6 O dzz
#
# Vector 178 Occ=0.000000D+00 E= 3.273273D+00
# MO Center= 3.2D-01, -7.0D-01, -6.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.368043 6 O s 43 -4.820344 2 C s
# 14 4.527723 1 C s 167 -3.261211 6 O s
# 72 2.436622 3 C s 214 1.518276 10 H s
# 177 -1.445351 6 O dxx 244 -1.410310 13 H s
# 204 1.319146 9 H s 134 1.225769 5 O s
#
# Vector 179 Occ=0.000000D+00 E= 3.307306D+00
# MO Center= -5.5D-01, -5.5D-01, -1.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 8.096419 5 O s 43 5.500605 2 C s
# 138 -5.181158 5 O s 151 -2.184666 5 O dyy
# 14 -2.149969 1 C s 153 -2.072171 5 O dzz
# 10 -2.039708 1 C s 148 -1.976561 5 O dxx
# 184 1.949240 7 H s 45 1.638432 2 C py
#
# Vector 180 Occ=0.000000D+00 E= 3.349701D+00
# MO Center= 5.0D-01, -1.5D-02, 5.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.171358 3 C s 42 -2.461386 2 C pz
# 70 -2.257579 3 C py 41 -2.011211 2 C py
# 39 -1.838131 2 C s 71 -1.771994 3 C pz
# 72 1.731076 3 C s 86 1.688564 3 C dyz
# 194 -1.517586 8 H s 66 -1.344873 3 C py
#
# Vector 181 Occ=0.000000D+00 E= 3.362147D+00
# MO Center= 3.7D-01, -1.8D-01, 5.1D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.159457 1 C s 163 -3.980537 6 O s
# 68 2.449111 3 C s 214 2.427243 10 H s
# 72 2.350115 3 C s 64 -2.048898 3 C s
# 224 1.949909 11 H s 82 -1.847075 3 C dxx
# 138 -1.848416 5 O s 194 -1.617549 8 H s
#
# Vector 182 Occ=0.000000D+00 E= 3.405167D+00
# MO Center= 3.8D-01, -4.3D-01, -1.1D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.969201 1 C s 163 3.279993 6 O s
# 43 -3.047355 2 C s 13 2.598683 1 C pz
# 68 -2.579562 3 C s 14 2.341927 1 C s
# 64 2.318422 3 C s 39 -2.061762 2 C s
# 224 -1.812839 11 H s 42 1.789000 2 C pz
#
# Vector 183 Occ=0.000000D+00 E= 3.457037D+00
# MO Center= 3.9D-01, -4.0D-01, 1.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.834650 2 C s 163 -4.574783 6 O s
# 14 -3.029136 1 C s 39 -2.393229 2 C s
# 134 2.028535 5 O s 184 1.907481 7 H s
# 72 -1.862063 3 C s 10 1.707518 1 C s
# 138 -1.535407 5 O s 11 -1.377436 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.486521D+00
# MO Center= 1.2D-01, -6.0D-01, 3.1D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.505218 5 O s 43 -3.652942 2 C s
# 163 3.225217 6 O s 14 3.029103 1 C s
# 40 2.570373 2 C px 135 1.855614 5 O px
# 39 -1.766910 2 C s 36 1.736033 2 C px
# 214 1.476276 10 H s 72 1.444619 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.498192D+00
# MO Center= 3.5D-01, -1.7D-01, 8.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.079320 5 O s 39 -1.369317 2 C s
# 84 -1.280900 3 C dxz 86 1.242741 3 C dyz
# 138 -1.202369 5 O s 72 1.126135 3 C s
# 163 -1.114043 6 O s 214 1.024696 10 H s
# 80 -0.978766 3 C dyz 135 0.929069 5 O px
#
# Vector 186 Occ=0.000000D+00 E= 3.515243D+00
# MO Center= 4.3D-01, -3.9D-01, -1.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.811180 2 C s 72 -3.548148 3 C s
# 224 -2.590263 11 H s 134 -2.559086 5 O s
# 68 2.538187 3 C s 10 -1.727345 1 C s
# 42 -1.731431 2 C pz 25 -1.521947 1 C dxy
# 11 1.484854 1 C px 41 -1.484204 2 C py
#
# Vector 187 Occ=0.000000D+00 E= 3.535274D+00
# MO Center= 3.9D-01, -2.9D-01, 4.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.071446 1 C s 72 -2.810661 3 C s
# 204 2.730841 9 H s 214 2.393718 10 H s
# 35 -2.071857 2 C s 134 1.991066 5 O s
# 138 -1.640833 5 O s 64 -1.563936 3 C s
# 69 -1.568507 3 C px 83 1.521578 3 C dxy
#
# Vector 188 Occ=0.000000D+00 E= 3.565310D+00
# MO Center= 4.0D-01, -5.7D-01, -3.5D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 3.207497 6 O s 43 -2.805871 2 C s
# 14 2.388925 1 C s 194 2.314358 8 H s
# 13 2.268640 1 C pz 39 -2.242146 2 C s
# 184 -2.201383 7 H s 224 2.066170 11 H s
# 68 1.963873 3 C s 71 -1.873094 3 C pz
#
# Vector 189 Occ=0.000000D+00 E= 3.597496D+00
# MO Center= 5.1D-01, -4.7D-01, -3.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.959912 3 C s 194 2.808480 8 H s
# 12 -2.219137 1 C py 41 1.929018 2 C py
# 8 -1.759667 1 C py 39 1.729004 2 C s
# 109 -1.538029 4 Cl s 25 1.432778 1 C dxy
# 43 -1.388808 2 C s 54 1.270502 2 C dxy
#
# Vector 190 Occ=0.000000D+00 E= 3.621362D+00
# MO Center= 2.9D-01, -4.6D-01, 1.8D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.503352 2 C dxz 214 2.236525 10 H s
# 68 -1.996809 3 C s 42 1.869538 2 C pz
# 69 -1.500055 3 C px 71 1.495212 3 C pz
# 184 -1.491816 7 H s 10 1.480506 1 C s
# 39 -1.371330 2 C s 86 -1.305238 3 C dyz
#
# Vector 191 Occ=0.000000D+00 E= 3.641685D+00
# MO Center= 3.0D-01, -5.8D-01, -3.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.564174 2 C s 10 7.015172 1 C s
# 43 -4.489171 2 C s 14 3.916480 1 C s
# 6 -3.169130 1 C s 41 -2.963136 2 C py
# 194 2.504811 8 H s 167 -2.406846 6 O s
# 57 -2.381450 2 C dyz 68 2.283714 3 C s
#
# Vector 192 Occ=0.000000D+00 E= 3.669870D+00
# MO Center= 3.6D-01, -7.6D-01, -7.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -2.092284 2 C dxz 14 1.969077 1 C s
# 7 1.772366 1 C px 10 -1.577529 1 C s
# 13 -1.576361 1 C pz 72 -1.537108 3 C s
# 40 1.502846 2 C px 39 1.466190 2 C s
# 29 -1.426083 1 C dzz 184 -1.416457 7 H s
#
# Vector 193 Occ=0.000000D+00 E= 3.676396D+00
# MO Center= 1.4D-01, -7.0D-01, 1.8D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.736714 5 O s 43 2.160911 2 C s
# 58 1.963914 2 C dzz 54 -1.703772 2 C dxy
# 26 1.672680 1 C dxz 42 -1.347828 2 C pz
# 184 1.291475 7 H s 68 -1.280109 3 C s
# 24 -1.240861 1 C dxx 6 -1.230536 1 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.681915D+00
# MO Center= 5.1D-01, -4.0D-01, 5.8D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.316196 3 C s 14 3.169468 1 C s
# 43 -2.382509 2 C s 39 -2.234850 2 C s
# 57 -1.900172 2 C dyz 224 -1.480843 11 H s
# 167 -1.452121 6 O s 25 1.389384 1 C dxy
# 71 -1.340369 3 C pz 184 1.129995 7 H s
#
# Vector 195 Occ=0.000000D+00 E= 3.705196D+00
# MO Center= 1.9D-01, -6.2D-01, 8.9D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.185923 10 H s 57 2.105832 2 C dyz
# 194 1.943961 8 H s 84 -1.731072 3 C dxz
# 224 -1.738881 11 H s 54 -1.699449 2 C dxy
# 43 1.639455 2 C s 65 -1.470134 3 C px
# 28 1.388830 1 C dyz 82 -1.226873 3 C dxx
#
# Vector 196 Occ=0.000000D+00 E= 3.750446D+00
# MO Center= 1.6D-01, -5.4D-01, -4.1D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.989939 9 H s 56 -3.846663 2 C dyy
# 39 3.631882 2 C s 134 -3.503189 5 O s
# 184 2.918033 7 H s 35 -2.642914 2 C s
# 24 -2.168527 1 C dxx 40 -1.725473 2 C px
# 7 -1.645486 1 C px 6 -1.546612 1 C s
#
# Vector 197 Occ=0.000000D+00 E= 3.819695D+00
# MO Center= -6.3D-02, -4.2D-01, -5.1D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.879537 2 C s 58 -1.863966 2 C dzz
# 25 1.557139 1 C dxy 14 1.498380 1 C s
# 83 1.431995 3 C dxy 214 1.285199 10 H s
# 65 -1.253784 3 C px 35 -1.232821 2 C s
# 224 -1.221910 11 H s 40 -1.157735 2 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.865051D+00
# MO Center= -4.8D-01, -1.5D+00, -1.4D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.570539 2 C s 39 4.131945 2 C s
# 14 -2.694766 1 C s 10 -1.857025 1 C s
# 42 -1.260687 2 C pz 109 -1.215635 4 Cl s
# 54 -1.027291 2 C dxy 17 -1.003094 1 C pz
# 248 -0.934986 13 H py 35 -0.882651 2 C s
#
# Vector 199 Occ=0.000000D+00 E= 3.892292D+00
# MO Center= -4.6D-01, -2.5D-01, 1.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.594064 3 C s 72 2.476856 3 C s
# 14 -2.276749 1 C s 10 -1.511255 1 C s
# 43 -1.243394 2 C s 64 -1.124934 3 C s
# 54 1.072130 2 C dxy 204 0.969063 9 H s
# 57 0.944915 2 C dyz 71 -0.884026 3 C pz
#
# Vector 200 Occ=0.000000D+00 E= 3.917380D+00
# MO Center= 3.1D-01, -3.6D-01, 1.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.850218 2 C s 14 -2.380662 1 C s
# 72 -2.336507 3 C s 39 1.870019 2 C s
# 134 -1.662270 5 O s 68 -1.561915 3 C s
# 205 -0.872841 9 H s 69 0.798367 3 C px
# 224 0.778194 11 H s 225 0.744868 11 H s
#
# Vector 201 Occ=0.000000D+00 E= 3.957512D+00
# MO Center= 5.1D-01, -2.0D-01, 1.1D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.193172 2 C s 72 -1.992262 3 C s
# 14 -1.600930 1 C s 69 -1.483459 3 C px
# 39 1.418492 2 C s 138 -1.190350 5 O s
# 41 -1.116368 2 C py 215 0.943326 10 H s
# 204 -0.938173 9 H s 205 -0.918039 9 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.994594D+00
# MO Center= 7.5D-01, -3.3D-01, -6.3D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.138366 2 C s 72 -1.888656 3 C s
# 39 1.364654 2 C s 163 0.963368 6 O s
# 45 0.926999 2 C py 93 -0.797790 4 Cl s
# 188 0.796051 7 H py 191 -0.793929 7 H py
# 25 0.762576 1 C dxy 195 -0.731836 8 H s
#
# Vector 203 Occ=0.000000D+00 E= 4.025229D+00
# MO Center= 8.1D-01, -4.9D-01, -1.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.519627 2 C s 204 -1.127627 9 H s
# 41 -1.095721 2 C py 10 0.857849 1 C s
# 205 -0.842496 9 H s 13 0.796101 1 C pz
# 72 -0.796075 3 C s 14 -0.749337 1 C s
# 189 0.717683 7 H pz 192 -0.705750 7 H pz
#
# Vector 204 Occ=0.000000D+00 E= 4.049039D+00
# MO Center= -4.0D-02, -4.6D-01, 5.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.214892 2 C s 72 -4.477237 3 C s
# 134 -2.418213 5 O s 14 -2.244264 1 C s
# 40 -1.795287 2 C px 41 -1.499757 2 C py
# 109 1.225156 4 Cl s 135 -1.224813 5 O px
# 71 -1.181457 3 C pz 10 1.149313 1 C s
#
# Vector 205 Occ=0.000000D+00 E= 4.076569D+00
# MO Center= 1.1D-01, -7.6D-01, 1.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.511898 3 C s 43 -2.472668 2 C s
# 10 2.382516 1 C s 39 -2.280184 2 C s
# 42 1.470544 2 C pz 11 -1.362840 1 C px
# 109 -1.032219 4 Cl s 40 -1.011457 2 C px
# 184 0.947736 7 H s 138 -0.884791 5 O s
#
# Vector 206 Occ=0.000000D+00 E= 4.102767D+00
# MO Center= 1.6D-01, -5.7D-01, 4.0D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.077207 1 C s 68 1.861173 3 C s
# 39 -1.705426 2 C s 43 -1.467479 2 C s
# 10 0.996034 1 C s 70 -0.974701 3 C py
# 167 -0.909243 6 O s 72 0.848372 3 C s
# 36 0.829485 2 C px 42 -0.773012 2 C pz
#
# Vector 207 Occ=0.000000D+00 E= 4.132742D+00
# MO Center= -8.6D-02, -9.7D-01, -3.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.008539 1 C s 10 1.882568 1 C s
# 72 -1.665088 3 C s 184 1.339386 7 H s
# 12 1.075624 1 C py 194 -1.063422 8 H s
# 204 -1.039655 9 H s 39 -1.032400 2 C s
# 46 1.010551 2 C pz 41 -0.853002 2 C py
#
# Vector 208 Occ=0.000000D+00 E= 4.164394D+00
# MO Center= 4.6D-01, -3.6D-01, 6.4D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.967272 3 C s 39 -1.935322 2 C s
# 71 -1.879183 3 C pz 134 1.557167 5 O s
# 72 -1.518734 3 C s 64 -1.389675 3 C s
# 93 -1.377069 4 Cl s 14 1.341082 1 C s
# 82 -1.126281 3 C dxx 163 -0.982268 6 O s
#
# Vector 209 Occ=0.000000D+00 E= 4.208226D+00
# MO Center= 6.3D-01, -4.3D-01, -1.0D+00, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.063129 1 C s 163 -2.079978 6 O s
# 12 -1.804474 1 C py 11 -1.637775 1 C px
# 13 -1.512531 1 C pz 39 -1.508288 2 C s
# 42 1.115708 2 C pz 134 -1.087575 5 O s
# 167 -1.047497 6 O s 72 0.932806 3 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.211028D+00
# MO Center= -1.5D-01, -5.3D-01, -2.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.444901 1 C s 14 2.092991 1 C s
# 68 1.987859 3 C s 39 -1.968509 2 C s
# 235 1.593539 12 H s 41 -1.567610 2 C py
# 43 -1.501905 2 C s 204 -1.508864 9 H s
# 11 -1.114985 1 C px 35 1.032228 2 C s
#
# Vector 211 Occ=0.000000D+00 E= 4.233540D+00
# MO Center= 4.6D-01, -3.2D-01, 8.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.582174 3 C s 68 2.596908 3 C s
# 14 -2.560057 1 C s 39 -1.937766 2 C s
# 42 1.656764 2 C pz 109 -1.299638 4 Cl s
# 10 -1.146509 1 C s 67 1.043619 3 C pz
# 40 0.942022 2 C px 204 -0.903733 9 H s
#
# Vector 212 Occ=0.000000D+00 E= 4.255505D+00
# MO Center= -3.4D-01, -1.3D+00, -1.6D+00, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.205880 3 C s 245 2.031203 13 H s
# 43 -1.843411 2 C s 109 -1.384730 4 Cl s
# 163 -1.388472 6 O s 235 1.303412 12 H s
# 12 -1.103078 1 C py 247 -1.050481 13 H px
# 10 -0.991094 1 C s 164 -0.985627 6 O px
#
# Vector 213 Occ=0.000000D+00 E= 4.290182D+00
# MO Center= -5.3D-01, -8.2D-01, -2.4D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.555169 2 C s 14 -2.788418 1 C s
# 134 2.472868 5 O s 72 -2.435021 3 C s
# 235 -1.506585 12 H s 40 1.439671 2 C px
# 93 -1.119015 4 Cl s 151 -0.993493 5 O dyy
# 194 -0.869971 8 H s 163 -0.857718 6 O s
#
# Vector 214 Occ=0.000000D+00 E= 4.302420D+00
# MO Center= -2.5D-01, 1.4D-02, -4.8D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.363320 2 C s 43 3.734221 2 C s
# 41 3.682622 2 C py 35 -2.789957 2 C s
# 134 -2.634170 5 O s 204 2.554336 9 H s
# 56 -2.306334 2 C dyy 68 -1.907989 3 C s
# 45 1.835372 2 C py 14 -1.473834 1 C s
#
# Vector 215 Occ=0.000000D+00 E= 4.349992D+00
# MO Center= 8.7D-03, -1.1D+00, -3.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -1.987854 3 C s 14 1.927732 1 C s
# 68 -1.873131 3 C s 42 1.742663 2 C pz
# 184 -1.565624 7 H s 39 -1.421126 2 C s
# 43 -1.324054 2 C s 235 1.132800 12 H s
# 6 1.086353 1 C s 38 -1.088132 2 C pz
#
# Vector 216 Occ=0.000000D+00 E= 4.573555D+00
# MO Center= 2.0D-01, 1.4D+00, 7.7D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.325407 4 Cl s 92 5.929225 4 Cl s
# 119 -4.213161 4 Cl dxx 122 -4.176764 4 Cl dyy
# 124 -4.185702 4 Cl dzz 109 -4.127540 4 Cl s
# 72 3.537335 3 C s 91 -3.455063 4 Cl s
# 113 -2.943982 4 Cl dxx 118 -2.954840 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.609537D+00
# MO Center= 4.8D-01, -7.5D-02, 4.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.379344 4 Cl s 92 2.615260 4 Cl s
# 72 -2.525596 3 C s 68 -2.215510 3 C s
# 43 -2.147743 2 C s 124 -2.012624 4 Cl dzz
# 119 -1.948148 4 Cl dxx 122 -1.792652 4 Cl dyy
# 91 -1.574817 4 Cl s 116 -1.404146 4 Cl dyy
#
# Vector 218 Occ=0.000000D+00 E= 4.796921D+00
# MO Center= 6.0D-01, -3.6D-01, 2.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.657310 3 C s 14 -2.376296 1 C s
# 43 -1.517135 2 C s 109 -1.470334 4 Cl s
# 38 -1.461506 2 C pz 42 -1.071906 2 C pz
# 215 -0.926677 10 H s 6 -0.917002 1 C s
# 67 -0.918475 3 C pz 9 -0.852541 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.956785D+00
# MO Center= 1.6D-01, -1.1D+00, 3.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.789569 2 C s 72 -3.029435 3 C s
# 39 -1.601724 2 C s 14 -1.576312 1 C s
# 205 -1.403352 9 H s 37 1.241700 2 C py
# 68 1.102597 3 C s 206 -1.088588 9 H s
# 45 -1.050993 2 C py 10 1.031698 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.037002D+00
# MO Center= 4.5D-01, -2.4D-01, 5.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.091595 2 C s 43 -1.023557 2 C s
# 65 0.982019 3 C px 10 -0.938663 1 C s
# 224 0.828891 11 H s 184 0.773684 7 H s
# 78 0.698384 3 C dxz 217 0.671762 10 H px
# 229 -0.656590 11 H pz 214 -0.653000 10 H s
#
# Vector 221 Occ=0.000000D+00 E= 5.092145D+00
# MO Center= 4.3D-01, -1.0D+00, -1.4D+00, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.779319 2 C s 14 -1.164855 1 C s
# 72 -1.039984 3 C s 134 -0.923248 5 O s
# 161 -0.874678 6 O py 162 0.743037 6 O pz
# 7 -0.732940 1 C px 17 -0.706623 1 C pz
# 157 0.704826 6 O py 45 0.696192 2 C py
#
# Vector 222 Occ=0.000000D+00 E= 5.124497D+00
# MO Center= 5.5D-01, -8.4D-01, -8.0D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 1.070153 8 H s 15 1.010022 1 C px
# 39 0.988552 2 C s 72 0.989283 3 C s
# 46 -0.926288 2 C pz 14 -0.880711 1 C s
# 44 -0.870554 2 C px 65 -0.871876 3 C px
# 16 -0.848112 1 C py 161 0.843128 6 O py
#
# Vector 223 Occ=0.000000D+00 E= 5.196700D+00
# MO Center= -1.1D+00, -6.9D-01, -1.0D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 -1.534405 5 O pz 68 1.525848 3 C s
# 46 1.260259 2 C pz 14 1.179379 1 C s
# 129 1.164159 5 O pz 137 1.146258 5 O pz
# 42 -0.930656 2 C pz 10 -0.899023 1 C s
# 109 -0.901225 4 Cl s 45 0.813062 2 C py
#
# Vector 224 Occ=0.000000D+00 E= 5.584803D+00
# MO Center= -1.1D+00, -7.2D-01, 2.0D-02, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.836385 2 C s 134 -1.581166 5 O s
# 131 1.565901 5 O px 10 -1.351482 1 C s
# 35 -1.301543 2 C s 53 -1.157187 2 C dxx
# 127 -1.073997 5 O px 68 -0.947664 3 C s
# 36 0.930092 2 C px 72 0.912572 3 C s
#
# Vector 225 Occ=0.000000D+00 E= 5.609082D+00
# MO Center= 2.4D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.111625 1 C s 162 1.350595 6 O pz
# 161 0.997213 6 O py 158 -0.929745 6 O pz
# 8 0.917129 1 C py 6 -0.862966 1 C s
# 138 -0.863376 5 O s 25 -0.820863 1 C dxy
# 57 0.824513 2 C dyz 157 -0.693564 6 O py
#
# Vector 226 Occ=0.000000D+00 E= 5.996460D+00
# MO Center= -6.6D-01, -1.1D+00, -1.0D+00, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.970054 2 C s 72 -2.147129 3 C s
# 39 -1.532090 2 C s 160 -1.410273 6 O px
# 132 -1.297910 5 O py 244 -1.226518 13 H s
# 41 -1.213136 2 C py 234 1.110206 12 H s
# 151 -1.044400 5 O dyy 204 -1.033211 9 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.022664D+00
# MO Center= -7.1D-01, -1.0D+00, -9.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.445736 2 C s 234 -1.464081 12 H s
# 244 -1.427613 13 H s 160 -1.399265 6 O px
# 132 1.340058 5 O py 56 -1.082276 2 C dyy
# 177 0.962887 6 O dxx 14 0.919368 1 C s
# 151 0.895327 5 O dyy 35 -0.815529 2 C s
#
# Vector 228 Occ=0.000000D+00 E= 6.920447D+00
# MO Center= -5.2D-01, -1.2D+00, -1.2D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.796167 2 C s 14 -2.228155 1 C s
# 146 1.265941 5 O dyz 10 -1.229755 1 C s
# 172 -1.084133 6 O dxy 173 0.805357 6 O dxz
# 152 -0.794583 5 O dyz 45 0.701983 2 C py
# 41 0.697819 2 C py 178 0.662365 6 O dxy
#
# Vector 229 Occ=0.000000D+00 E= 6.956532D+00
# MO Center= -6.9D-01, -1.1D+00, -9.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.413775 2 C s 146 1.417020 5 O dyz
# 72 -1.253490 3 C s 39 1.158512 2 C s
# 172 1.017863 6 O dxy 152 -0.917968 5 O dyz
# 173 -0.773552 6 O dxz 10 -0.743787 1 C s
# 178 -0.648305 6 O dxy 57 0.505373 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.035212D+00
# MO Center= -6.6D-01, -1.1D+00, -9.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.414664 1 C s 68 -1.368688 3 C s
# 144 -1.268129 5 O dxz 150 0.904180 5 O dxz
# 43 0.715343 2 C s 39 -0.606489 2 C s
# 55 0.600506 2 C dxz 176 -0.597151 6 O dzz
# 174 0.589029 6 O dyy 134 0.565086 5 O s
#
# Vector 231 Occ=0.000000D+00 E= 7.048765D+00
# MO Center= -4.4D-01, -1.3D+00, -1.2D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 144 1.061921 5 O dxz 10 -0.920535 1 C s
# 14 -0.920336 1 C s 134 0.918066 5 O s
# 42 0.877279 2 C pz 150 -0.750481 5 O dxz
# 174 0.657845 6 O dyy 176 -0.639365 6 O dzz
# 173 -0.628512 6 O dxz 72 0.522805 3 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.130946D+00
# MO Center= -1.2D+00, -8.6D-01, -3.2D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.981869 2 C s 134 1.611889 5 O s
# 143 -1.491122 5 O dxy 234 -1.253420 12 H s
# 10 -1.222198 1 C s 43 -1.185173 2 C s
# 136 1.158959 5 O py 149 1.146485 5 O dxy
# 35 -0.954720 2 C s 54 0.862090 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.185147D+00
# MO Center= -3.7D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.996379 1 C s 43 -1.937238 2 C s
# 163 -1.705608 6 O s 173 -1.274523 6 O dxz
# 144 -1.093459 5 O dxz 179 1.001232 6 O dxz
# 244 0.884513 13 H s 150 0.853309 5 O dxz
# 164 0.833429 6 O px 134 0.739877 5 O s
#
# Vector 234 Occ=0.000000D+00 E= 7.271309D+00
# MO Center= 1.6D-01, -1.6D+00, -2.0D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.454730 6 O s 43 -1.626403 2 C s
# 175 -1.586053 6 O dyz 181 1.459631 6 O dyz
# 10 -1.260713 1 C s 6 -1.248821 1 C s
# 244 -1.219353 13 H s 166 1.205224 6 O pz
# 165 1.041029 6 O py 39 1.029774 2 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299005D+00
# MO Center= -1.2D+00, -8.3D-01, -2.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.533533 5 O s 43 -2.463160 2 C s
# 135 1.481145 5 O px 234 -1.356705 12 H s
# 40 1.340334 2 C px 35 -1.270074 2 C s
# 153 -1.143525 5 O dzz 143 1.027031 5 O dxy
# 138 1.019554 5 O s 10 -0.951473 1 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.494990D+00
# MO Center= -1.2D+00, -8.7D-01, -3.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.562552 2 C s 234 -1.820132 12 H s
# 138 -1.694181 5 O s 39 1.373149 2 C s
# 135 -1.372124 5 O px 136 1.376363 5 O py
# 151 1.078532 5 O dyy 40 -1.041047 2 C px
# 145 -1.020585 5 O dyy 109 -0.906511 4 Cl s
#
# Vector 237 Occ=0.000000D+00 E= 7.503087D+00
# MO Center= -3.2D-02, -1.5D+00, -1.8D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.331292 2 C s 244 1.973136 13 H s
# 164 1.622876 6 O px 14 -1.531947 1 C s
# 72 -1.325444 3 C s 163 -1.059579 6 O s
# 171 1.028133 6 O dxx 177 -0.977535 6 O dxx
# 250 0.959399 13 H px 45 0.951799 2 C py
#
# Vector 238 Occ=0.000000D+00 E= 8.758688D+00
# MO Center= 4.8D-01, 8.0D-02, 1.2D+00, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.218411 3 C s 64 6.012123 3 C s
# 76 -3.145512 3 C dxx 79 -3.136725 3 C dyy
# 81 -3.130490 3 C dzz 82 -2.769217 3 C dxx
# 87 -2.758426 3 C dzz 85 -2.721229 3 C dyy
# 72 1.975427 3 C s 10 -1.890761 1 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839904D+00
# MO Center= 2.5D-01, -7.4D-01, -3.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.528839 2 C s 10 -7.007341 1 C s
# 35 3.986227 2 C s 6 -3.221759 1 C s
# 56 -2.631953 2 C dyy 68 -2.632179 3 C s
# 53 -2.535423 2 C dxx 47 -2.438632 2 C dxx
# 50 -2.447360 2 C dyy 52 -2.399719 2 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.847086D+00
# MO Center= 3.7D-01, -7.1D-01, -5.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.919882 2 C s 10 5.708028 1 C s
# 6 4.673877 1 C s 43 -4.692323 2 C s
# 14 4.412914 1 C s 35 3.449110 2 C s
# 23 -2.461993 1 C dzz 18 -2.428201 1 C dxx
# 21 -2.431759 1 C dyy 56 -2.281895 2 C dyy
#
# Vector 241 Occ=0.000000D+00 E= 1.434081D+01
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 3.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.401676 4 Cl s 92 4.861745 4 Cl s
# 90 -3.142788 4 Cl s 113 -2.638890 4 Cl dxx
# 116 -2.646539 4 Cl dyy 118 -2.638579 4 Cl dzz
# 119 -2.121548 4 Cl dxx 124 -2.122093 4 Cl dzz
# 122 -2.087641 4 Cl dyy 109 -1.675959 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776921D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.734942 6 O s 163 6.202520 6 O s
# 43 -5.496149 2 C s 14 5.196772 1 C s
# 174 -3.318211 6 O dyy 176 -3.316182 6 O dzz
# 171 -3.298704 6 O dxx 167 -3.141756 6 O s
# 180 -2.714739 6 O dyy 182 -2.727768 6 O dzz
#
# Vector 243 Occ=0.000000D+00 E= 1.782206D+01
# MO Center= -1.5D+00, -7.4D-01, 1.1D-02, r^2= 5.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.652024 5 O s 134 6.588470 5 O s
# 43 5.525354 2 C s 138 -3.916484 5 O s
# 142 -3.315951 5 O dxx 147 -3.325487 5 O dzz
# 145 -3.307381 5 O dyy 148 -2.807834 5 O dxx
# 153 -2.785850 5 O dzz 151 -2.757684 5 O dyy
#
# Vector 244 Occ=0.000000D+00 E= 2.602065D+01
# MO Center= 1.3D-01, 1.8D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.249559 4 Cl px 94 3.224273 4 Cl px
# 100 -2.322908 4 Cl px 103 1.277387 4 Cl px
# 99 -1.130703 4 Cl pz 96 -1.121904 4 Cl pz
# 102 0.808464 4 Cl pz 106 -0.619230 4 Cl px
# 105 -0.446317 4 Cl pz 196 -0.417712 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.616099D+01
# MO Center= 1.3D-01, 1.8D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.316083 2 C s 99 -3.274169 4 Cl pz
# 96 -3.252783 4 Cl pz 102 2.364140 4 Cl pz
# 72 -2.064194 3 C s 39 -2.027139 2 C s
# 14 -1.670379 1 C s 105 -1.338620 4 Cl pz
# 97 -1.098007 4 Cl px 94 -1.090903 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.721016D+01
# MO Center= 1.4D-01, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.540005 4 Cl py 98 3.528741 4 Cl py
# 101 -2.774429 4 Cl py 104 2.059358 4 Cl py
# 39 1.908789 2 C s 68 1.637834 3 C s
# 93 -1.159199 4 Cl s 70 0.929660 3 C py
# 92 0.777266 4 Cl s 134 -0.708649 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.505141D+01
# MO Center= 4.1D-01, -2.8D-02, 1.1D+00, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.671639 3 C s 64 5.154120 3 C s
# 39 4.459943 2 C s 60 -4.205769 3 C s
# 43 -3.699493 2 C s 14 3.040037 1 C s
# 85 -2.876900 3 C dyy 87 -2.719025 3 C dzz
# 82 -2.691752 3 C dxx 79 -2.601015 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550322D+01
# MO Center= 5.0D-01, -6.2D-01, -6.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.200506 1 C s 39 6.886211 2 C s
# 6 4.667990 1 C s 68 -3.856424 3 C s
# 2 -3.833777 1 C s 14 3.619797 1 C s
# 43 -3.349404 2 C s 24 -2.635228 1 C dxx
# 29 -2.637724 1 C dzz 27 -2.458934 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.586201D+01
# MO Center= 2.0D-01, -7.2D-01, -1.3D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.511681 2 C s 10 -7.111761 1 C s
# 68 -3.811811 3 C s 35 3.768759 2 C s
# 31 -3.735313 2 C s 56 -2.999224 2 C dyy
# 53 -2.870226 2 C dxx 58 -2.806298 2 C dzz
# 2 2.461182 1 C s 50 -2.314693 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.732696D+01
# MO Center= 1.2D-01, -1.6D+00, -2.0D+00, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.983002 6 O s 159 5.211007 6 O s
# 14 5.150566 1 C s 43 -4.919141 2 C s
# 155 -4.228398 6 O s 167 -3.317248 6 O s
# 154 2.637264 6 O s 180 -2.401248 6 O dyy
# 182 -2.408878 6 O dzz 177 -2.374934 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.773799D+01
# MO Center= -1.4D+00, -7.9D-01, -1.0D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.165257 2 C s 134 6.553503 5 O s
# 130 5.169179 5 O s 138 -4.298066 5 O s
# 126 -4.261345 5 O s 14 -3.955324 1 C s
# 125 2.644438 5 O s 148 -2.539796 5 O dxx
# 151 -2.490536 5 O dyy 153 -2.501240 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211138D+02
# MO Center= 1.3D-01, 1.8D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979130 4 Cl s 90 -1.766682 4 Cl s
# 88 -1.555300 4 Cl s 93 1.212045 4 Cl s
# 92 1.086787 4 Cl s 91 0.776046 4 Cl s
# 113 -0.624042 4 Cl dxx 116 -0.625481 4 Cl dyy
# 118 -0.623970 4 Cl dzz 119 -0.471339 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.01124597 y = 0.11745709 z = 0.04089025
#
# moments of inertia (a.u.)
# ------------------
# 1220.487757787135 -54.082584375973 15.010439456661
# -54.082584375973 726.318624201573 -446.314443782126
# 15.010439456661 -446.314443782126 861.374247352293
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.218998 -0.185885 -0.185885 0.590768
# 1 0 1 0 0.125936 -0.509928 -0.509928 1.145791
# 1 0 0 1 0.672550 -0.120201 -0.120201 0.912952
#
# 2 2 0 0 -32.084398 -69.819474 -69.819474 107.554549
# 2 1 1 0 -1.097186 -13.384329 -13.384329 25.671472
# 2 1 0 1 2.702698 4.149869 4.149869 -5.597040
# 2 0 2 0 -36.160155 -191.207471 -191.207471 346.254786
# 2 0 1 1 -3.950614 -114.339209 -114.339209 224.727804
# 2 0 0 2 -35.075442 -165.591151 -165.591151 296.106860
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.246636 -1.208005 -2.195991 0.002877 0.003382 0.004245
# 2 C -0.051667 -1.567586 0.357794 0.002407 -0.006852 0.003561
# 3 C 0.874829 0.203882 2.432694 -0.001931 0.009714 -0.001428
# 4 Cl 0.243280 3.492384 1.752180 0.000766 -0.003631 0.001183
# 5 O -2.729235 -1.384455 0.034976 -0.002715 0.008826 -0.001597
# 6 O 0.397844 -3.054723 -3.969803 -0.009270 -0.001291 -0.004154
# 7 H 3.285155 -1.437204 -2.024146 -0.000447 -0.000383 -0.000092
# 8 H 0.840298 0.677924 -2.933178 -0.002038 -0.001890 -0.001873
# 9 H 0.281947 -3.503254 0.978806 -0.000891 0.000560 -0.002158
# 10 H 2.898628 0.014422 2.716500 -0.000712 -0.001433 0.000593
# 11 H -0.092838 -0.206964 4.192836 0.000561 -0.000446 -0.000210
# 12 H -3.137457 0.367828 -0.154600 0.002694 -0.007228 0.001163
# 13 H -1.388392 -3.193811 -3.738694 0.008697 0.000674 0.000766
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 98.38 |
# ----------------------------------------
# | WALL | 0.12 | 98.35 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 1 -729.30173070 -1.8D-03 0.00855 0.00178 0.03336 0.07811 912.4
#
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52791 0.00096
# 2 Stretch 1 6 1.42753 0.00283
# 3 Stretch 1 7 1.08934 -0.00041
# 4 Stretch 1 8 1.09289 -0.00066
# 5 Stretch 2 3 1.52470 0.00226
# 6 Stretch 2 5 1.43046 0.00018
# 7 Stretch 2 9 1.09013 -0.00132
# 8 Stretch 3 4 1.80822 -0.00387
# 9 Stretch 3 10 1.08606 -0.00049
# 10 Stretch 3 11 1.08491 -0.00036
# 11 Stretch 5 12 0.95737 -0.00773
# 12 Stretch 6 13 0.95595 -0.00855
# 13 Bend 1 2 3 114.56875 0.00028
# 14 Bend 1 2 5 109.34969 -0.00033
# 15 Bend 1 2 9 108.10930 -0.00028
# 16 Bend 1 6 13 106.24244 -0.00130
# 17 Bend 2 1 6 110.78414 0.00057
# 18 Bend 2 1 7 110.95154 0.00023
# 19 Bend 2 1 8 109.93572 0.00010
# 20 Bend 2 3 4 112.88269 0.00079
# 21 Bend 2 3 10 111.09459 -0.00053
# 22 Bend 2 3 11 110.07660 -0.00025
# 23 Bend 2 5 12 107.55579 -0.00097
# 24 Bend 3 2 5 111.27601 -0.00069
# 25 Bend 3 2 9 107.97121 0.00076
# 26 Bend 4 3 10 107.37535 0.00021
# 27 Bend 4 3 11 106.05731 -0.00010
# 28 Bend 5 2 9 105.07412 0.00031
# 29 Bend 6 1 7 106.87309 -0.00014
# 30 Bend 6 1 8 109.17861 -0.00119
# 31 Bend 7 1 8 109.04465 0.00040
# 32 Bend 10 3 11 109.15965 -0.00011
# 33 Torsion 1 2 3 4 63.44629 -0.00039
# 34 Torsion 1 2 3 10 -57.23316 -0.00083
# 35 Torsion 1 2 3 11 -178.26556 -0.00018
# 36 Torsion 1 2 5 12 -76.38316 -0.00005
# 37 Torsion 2 1 6 13 42.04246 -0.00067
# 38 Torsion 3 2 1 6 175.84547 0.00096
# 39 Torsion 3 2 1 7 57.30612 0.00062
# 40 Torsion 3 2 1 8 -63.39467 -0.00009
# 41 Torsion 3 2 5 12 51.18137 -0.00046
# 42 Torsion 4 3 2 5 -61.23346 0.00041
# 43 Torsion 4 3 2 9 -176.04992 -0.00002
# 44 Torsion 5 2 1 6 -58.46335 -0.00003
# 45 Torsion 5 2 1 7 -177.00270 -0.00036
# 46 Torsion 5 2 1 8 62.29651 -0.00108
# 47 Torsion 5 2 3 10 178.08710 -0.00003
# 48 Torsion 5 2 3 11 57.05470 0.00063
# 49 Torsion 6 1 2 9 55.41814 0.00001
# 50 Torsion 7 1 2 9 -63.12121 -0.00032
# 51 Torsion 7 1 6 13 163.02617 -0.00014
# 52 Torsion 8 1 2 9 176.17800 -0.00104
# 53 Torsion 8 1 6 13 -79.16531 -0.00037
# 54 Torsion 9 2 3 10 63.27063 -0.00046
# 55 Torsion 9 2 3 11 -57.76177 0.00020
# 56 Torsion 9 2 5 12 167.78306 0.00027
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 912.9
# Time prior to 1st pass: 912.9
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3019348277 -1.04D+03 2.99D-04 1.98D-03 946.4
# d= 0,ls=0.0,diis 2 -729.3022028893 -2.68D-04 8.28D-05 9.10D-05 979.9
# d= 0,ls=0.0,diis 3 -729.3021962304 6.66D-06 3.91D-05 1.79D-04 1013.5
# d= 0,ls=0.0,diis 4 -729.3022120808 -1.59D-05 1.06D-05 2.59D-06 1047.0
# d= 0,ls=0.0,diis 5 -729.3022122696 -1.89D-07 4.58D-06 3.86D-07 1080.6
#
#
# Total DFT energy = -729.302212269557
# One electron energy = -1616.278161104802
# Coulomb energy = 641.844287071837
# Exchange-Corr. energy = -64.378850791586
# Nuclear repulsion energy = 309.510512554994
#
# Numeric. integr. density = 57.999969972805
#
# Total iterative time = 167.7s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015607D+02
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915318D+01
# MO Center= -1.4D+00, -7.4D-01, 2.2D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463243 5 O s
# 134 0.037316 5 O s 43 0.033413 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913318D+01
# MO Center= 2.2D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463336 6 O s
# 43 -0.038686 2 C s 14 0.035090 1 C s
# 163 0.034523 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025361D+01
# MO Center= -2.1D-02, -8.0D-01, 2.1D-01, r^2= 7.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.559151 2 C s 31 0.448055 2 C s
# 39 0.087866 2 C s 59 0.083192 3 C s
# 60 0.066807 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025280D+01
# MO Center= 4.6D-01, 8.3D-02, 1.3D+00, r^2= 7.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.559079 3 C s 60 0.448284 3 C s
# 30 -0.083276 2 C s 68 0.069183 3 C s
# 31 -0.066656 2 C s 64 0.028265 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023003D+01
# MO Center= 6.6D-01, -6.4D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565282 1 C s 2 0.453006 1 C s
# 10 0.071295 1 C s 6 0.028652 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.474826D+00
# MO Center= 1.4D-01, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612208 4 Cl s 90 0.500753 4 Cl s
# 89 -0.327281 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.239096D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.190162 4 Cl py 98 0.321834 4 Cl py
# 96 -0.232478 4 Cl pz 94 -0.225667 4 Cl px
# 99 -0.062861 4 Cl pz 97 -0.061021 4 Cl px
# 101 0.051123 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.229789D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.898551 4 Cl px 96 0.781593 4 Cl pz
# 95 0.323057 4 Cl py 97 0.242898 4 Cl px
# 99 0.211283 4 Cl pz 98 0.087332 4 Cl py
# 100 0.037967 4 Cl px 102 0.033016 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.229367D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.926121 4 Cl pz 94 -0.815048 4 Cl px
# 99 0.250348 4 Cl pz 97 -0.220322 4 Cl px
# 102 0.039094 4 Cl pz 100 -0.034410 4 Cl px
# 95 0.026366 4 Cl py
#
# Vector 11 Occ=2.000000D+00 E=-1.057240D+00
# MO Center= -9.6D-01, -7.4D-01, -2.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.453149 5 O s 134 0.300615 5 O s
# 159 0.192801 6 O s 35 0.160765 2 C s
# 126 -0.153553 5 O s 163 0.125244 6 O s
# 125 -0.099613 5 O s 6 0.090043 1 C s
# 233 0.080621 12 H s 155 -0.065640 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.024471D+00
# MO Center= -1.1D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.473594 6 O s 163 0.306948 6 O s
# 130 -0.223204 5 O s 155 -0.159341 6 O s
# 134 -0.148890 5 O s 6 0.125746 1 C s
# 43 -0.106458 2 C s 154 -0.103322 6 O s
# 243 0.084157 13 H s 126 0.075174 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.739860D-01
# MO Center= 2.1D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.558140 4 Cl s 91 -0.312519 4 Cl s
# 64 0.269476 3 C s 93 0.211184 4 Cl s
# 90 -0.173160 4 Cl s 130 -0.100515 5 O s
# 60 -0.094803 3 C s 109 0.094406 4 Cl s
# 35 0.085087 2 C s 89 0.084814 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.755351D-01
# MO Center= 1.4D-01, -1.8D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.340784 4 Cl s 35 -0.308020 2 C s
# 6 -0.209655 1 C s 91 -0.189382 4 Cl s
# 64 -0.169296 3 C s 43 0.150353 2 C s
# 93 0.141932 4 Cl s 130 0.137728 5 O s
# 159 0.111992 6 O s 31 0.108977 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.941461D-01
# MO Center= 4.4D-01, -2.5D-01, -7.3D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.319117 1 C s 64 -0.290947 3 C s
# 92 0.230672 4 Cl s 91 -0.129634 4 Cl s
# 159 -0.128005 6 O s 93 0.120940 4 Cl s
# 68 -0.113384 3 C s 2 -0.110227 1 C s
# 38 -0.110014 2 C pz 60 0.099699 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.291092D-01
# MO Center= -1.5D-01, -5.1D-01, 9.3D-04, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.251314 2 C s 64 -0.207148 3 C s
# 43 -0.187629 2 C s 6 -0.170802 1 C s
# 92 0.158631 4 Cl s 131 0.138474 5 O px
# 132 -0.128995 5 O py 234 -0.101371 12 H s
# 93 0.099966 4 Cl s 204 0.094950 9 H s
#
# Vector 17 Occ=2.000000D+00 E=-5.397467D-01
# MO Center= -4.0D-02, -8.6D-01, -6.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.202256 6 O px 156 0.139947 6 O px
# 43 0.136677 2 C s 164 0.130820 6 O px
# 244 -0.127826 13 H s 132 -0.126104 5 O py
# 9 -0.117994 1 C pz 37 -0.112600 2 C py
# 67 0.108435 3 C pz 8 -0.106289 1 C py
#
# Vector 18 Occ=2.000000D+00 E=-5.108420D-01
# MO Center= -1.1D-01, -5.1D-01, -1.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.172844 5 O px 36 0.157390 2 C px
# 135 -0.133309 5 O px 127 -0.117512 5 O px
# 8 -0.109133 1 C py 32 0.107405 2 C px
# 194 -0.107273 8 H s 234 0.103973 12 H s
# 104 0.103405 4 Cl py 204 0.103452 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.020759D-01
# MO Center= 1.2D-01, -2.9D-01, 5.1D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.197914 3 C px 214 0.160245 10 H s
# 61 0.140837 3 C px 38 -0.130930 2 C pz
# 132 -0.121015 5 O py 134 0.120608 5 O s
# 69 0.119010 3 C px 213 0.118352 10 H s
# 37 -0.108331 2 C py 103 0.102572 4 Cl px
#
# Vector 20 Occ=2.000000D+00 E=-4.604432D-01
# MO Center= 2.0D-01, -1.6D-01, 3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.170865 3 C pz 224 0.156895 11 H s
# 160 -0.147470 6 O px 104 0.143574 4 Cl py
# 223 0.119993 11 H s 63 0.116257 3 C pz
# 65 -0.111322 3 C px 71 0.108640 3 C pz
# 156 -0.102708 6 O px 131 -0.100794 5 O px
#
# Vector 21 Occ=2.000000D+00 E=-4.589254D-01
# MO Center= 1.9D-01, -5.7D-01, -5.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 162 -0.160311 6 O pz 7 0.149663 1 C px
# 8 0.145776 1 C py 38 0.129912 2 C pz
# 166 -0.130487 6 O pz 132 -0.116170 5 O py
# 158 -0.109289 6 O pz 3 0.106765 1 C px
# 184 0.104188 7 H s 4 0.099780 1 C py
#
# Vector 22 Occ=2.000000D+00 E=-4.379203D-01
# MO Center= 5.5D-01, -1.5D-01, -3.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.227125 4 Cl py 161 0.166352 6 O py
# 7 -0.160198 1 C px 184 -0.149682 7 H s
# 95 -0.148662 4 Cl py 66 -0.137417 3 C py
# 165 0.131215 6 O py 93 0.128531 4 Cl s
# 9 -0.126192 1 C pz 3 -0.114628 1 C px
#
# Vector 23 Occ=2.000000D+00 E=-4.053085D-01
# MO Center= -1.4D-01, -1.5D-01, 2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.265699 4 Cl py 131 0.191648 5 O px
# 95 -0.172524 4 Cl py 135 0.157372 5 O px
# 127 0.130282 5 O px 101 0.128813 4 Cl py
# 107 0.124998 4 Cl py 93 0.112813 4 Cl s
# 161 -0.111864 6 O py 204 -0.109972 9 H s
#
# Vector 24 Occ=2.000000D+00 E=-3.688682D-01
# MO Center= -2.7D-01, -7.1D-01, -2.7D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.283141 2 C s 72 -0.221618 3 C s
# 132 0.180699 5 O py 162 -0.177574 6 O pz
# 166 -0.155788 6 O pz 204 0.156399 9 H s
# 37 -0.153573 2 C py 136 0.145881 5 O py
# 134 -0.143913 5 O s 105 0.130585 4 Cl pz
#
# Vector 25 Occ=2.000000D+00 E=-3.544800D-01
# MO Center= -2.1D-01, -1.0D+00, -1.0D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.181115 5 O pz 160 -0.178752 6 O px
# 163 -0.178967 6 O s 162 0.167831 6 O pz
# 137 0.166123 5 O pz 166 0.142966 6 O pz
# 132 0.137215 5 O py 164 -0.137139 6 O px
# 159 -0.127841 6 O s 156 -0.125824 6 O px
#
# Vector 26 Occ=2.000000D+00 E=-3.288608D-01
# MO Center= -3.3D-03, 1.2D+00, 6.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 105 0.412333 4 Cl pz 43 0.395673 2 C s
# 108 0.286543 4 Cl pz 96 -0.256772 4 Cl pz
# 103 0.220947 4 Cl px 72 -0.195137 3 C s
# 102 0.194444 4 Cl pz 106 0.155290 4 Cl px
# 104 0.147303 4 Cl py 94 -0.136809 4 Cl px
#
# Vector 27 Occ=2.000000D+00 E=-3.213381D-01
# MO Center= 1.8D-01, 1.4D+00, 7.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.440505 4 Cl px 106 0.304856 4 Cl px
# 94 -0.273385 4 Cl px 105 -0.268335 4 Cl pz
# 100 0.207333 4 Cl px 108 -0.187633 4 Cl pz
# 96 0.167057 4 Cl pz 102 -0.126940 4 Cl pz
# 224 0.103767 11 H s 196 0.103246 8 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.136401D-01
# MO Center= -5.0D-01, -5.3D-01, -3.2D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.306651 5 O pz 137 0.297625 5 O pz
# 129 0.212281 5 O pz 72 0.197918 3 C s
# 103 -0.171328 4 Cl px 43 -0.159455 2 C s
# 161 -0.159883 6 O py 165 -0.139630 6 O py
# 106 -0.121285 4 Cl px 42 -0.119124 2 C pz
#
# Vector 29 Occ=2.000000D+00 E=-2.804636D-01
# MO Center= 8.7D-02, -9.5D-01, -1.3D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.287702 2 C s 162 0.244970 6 O pz
# 166 0.241011 6 O pz 161 -0.233296 6 O py
# 165 -0.217797 6 O py 14 -0.214273 1 C s
# 158 0.169681 6 O pz 157 -0.160724 6 O py
# 105 0.159517 4 Cl pz 133 -0.136182 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.778555D-02
# MO Center= 3.7D-01, 5.8D-01, 1.1D+00, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.266449 3 C s 109 -2.273503 4 Cl s
# 43 -1.360302 2 C s 74 1.083868 3 C py
# 111 0.892487 4 Cl py 216 -0.882258 10 H s
# 45 -0.632589 2 C py 68 0.619420 3 C s
# 196 0.613724 8 H s 226 -0.577664 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.575638D-02
# MO Center= 1.4D-01, -1.2D-01, 6.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.299669 1 C s 72 2.905050 3 C s
# 43 -1.391036 2 C s 226 -1.169684 11 H s
# 206 -0.930954 9 H s 216 -0.870215 10 H s
# 45 -0.738237 2 C py 196 -0.721484 8 H s
# 236 -0.532707 12 H s 186 -0.508505 7 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.813455D-03
# MO Center= -2.9D-01, 1.5D-02, -3.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.738506 10 H s 72 1.251939 3 C s
# 109 -1.188132 4 Cl s 73 -1.175980 3 C px
# 236 -0.980680 12 H s 46 -0.928102 2 C pz
# 246 -0.926763 13 H s 186 0.844556 7 H s
# 14 -0.751185 1 C s 111 0.653489 4 Cl py
#
# Vector 33 Occ=0.000000D+00 E= 1.145290D-02
# MO Center= 1.5D-01, -8.5D-01, 3.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.473712 1 C s 226 2.348213 11 H s
# 206 -1.994466 9 H s 43 -1.967163 2 C s
# 45 -1.713016 2 C py 186 -1.404677 7 H s
# 72 -1.024512 3 C s 236 0.817546 12 H s
# 73 0.791685 3 C px 246 -0.779365 13 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.308952D-02
# MO Center= 5.4D-01, -9.6D-01, 3.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.481588 9 H s 43 -2.406757 2 C s
# 14 1.972363 1 C s 45 1.914323 2 C py
# 186 -1.499585 7 H s 216 -1.338032 10 H s
# 226 1.268309 11 H s 196 -1.134843 8 H s
# 73 0.894328 3 C px 205 0.726513 9 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.566014D-02
# MO Center= 3.6D-01, 5.2D-01, -2.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.654400 1 C s 43 -7.376564 2 C s
# 196 -4.030871 8 H s 226 -3.402671 11 H s
# 216 3.172508 10 H s 45 -1.841272 2 C py
# 73 -1.844992 3 C px 236 1.531729 12 H s
# 15 -1.352492 1 C px 72 1.341510 3 C s
#
# Vector 36 Occ=0.000000D+00 E= 3.812344D-02
# MO Center= 5.6D-01, -4.3D-01, 4.1D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.081131 2 C s 72 -11.622805 3 C s
# 216 2.974632 10 H s 186 -2.788435 7 H s
# 75 2.516210 3 C pz 45 2.193586 2 C py
# 14 -2.060988 1 C s 246 1.773300 13 H s
# 15 1.653675 1 C px 236 -1.289847 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.721052D-02
# MO Center= 7.8D-01, -1.3D-01, -3.2D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 3.884143 7 H s 206 -3.884060 9 H s
# 196 -3.540311 8 H s 43 3.101038 2 C s
# 226 3.070704 11 H s 45 -2.729188 2 C py
# 14 -2.040860 1 C s 75 -1.487664 3 C pz
# 16 1.433336 1 C py 17 -1.280150 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.418509D-02
# MO Center= 5.8D-01, -3.2D-01, 2.0D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.688972 3 C s 43 -8.002030 2 C s
# 44 -2.548854 2 C px 75 -2.402479 3 C pz
# 109 -2.293889 4 Cl s 186 -2.107720 7 H s
# 15 1.971076 1 C px 45 -1.879419 2 C py
# 196 1.644122 8 H s 73 -1.470294 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.046604D-02
# MO Center= 1.8D-01, 1.1D+00, 1.0D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.512404 3 C s 109 -4.167652 4 Cl s
# 43 -3.211261 2 C s 74 2.340125 3 C py
# 111 2.300943 4 Cl py 14 1.970641 1 C s
# 44 1.671723 2 C px 196 -1.542185 8 H s
# 226 -1.441937 11 H s 73 -1.304918 3 C px
#
# Vector 40 Occ=0.000000D+00 E= 8.102294D-02
# MO Center= 2.9D-01, -2.7D-01, 1.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.819855 2 C s 14 -9.031592 1 C s
# 72 -7.924594 3 C s 45 5.420350 2 C py
# 206 3.666142 9 H s 75 3.109851 3 C pz
# 17 -2.593542 1 C pz 138 -2.593491 5 O s
# 73 2.340196 3 C px 216 -1.936713 10 H s
#
# Vector 41 Occ=0.000000D+00 E= 9.072515D-02
# MO Center= -3.6D-02, 5.1D-01, 3.9D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.982812 1 C s 43 -3.746247 2 C s
# 15 -3.155394 1 C px 17 3.119607 1 C pz
# 167 -2.147578 6 O s 72 -2.019386 3 C s
# 46 1.926099 2 C pz 138 -1.568147 5 O s
# 75 1.518919 3 C pz 206 -1.523123 9 H s
#
# Vector 42 Occ=0.000000D+00 E= 9.507450D-02
# MO Center= -1.6D-01, -4.3D-01, -1.6D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.464151 2 C s 72 -9.267719 3 C s
# 14 -8.486127 1 C s 75 4.383523 3 C pz
# 16 2.945955 1 C py 186 2.610960 7 H s
# 167 2.451797 6 O s 109 2.271461 4 Cl s
# 44 2.224699 2 C px 216 -2.203648 10 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.002768D-01
# MO Center= 2.7D-01, -4.9D-01, 4.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.551774 1 C s 206 -4.717864 9 H s
# 186 4.489656 7 H s 216 -3.104834 10 H s
# 15 -2.938614 1 C px 17 2.809731 1 C pz
# 109 2.663774 4 Cl s 75 2.555727 3 C pz
# 46 2.378873 2 C pz 72 -2.371651 3 C s
#
# Vector 44 Occ=0.000000D+00 E= 1.086395D-01
# MO Center= 7.7D-01, -1.3D-01, 7.2D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.989502 3 C s 45 -3.893926 2 C py
# 206 -3.355475 9 H s 15 2.921141 1 C px
# 186 -2.906415 7 H s 14 -2.854501 1 C s
# 46 -2.548066 2 C pz 226 -2.260177 11 H s
# 43 2.132380 2 C s 216 -1.780455 10 H s
#
# Vector 45 Occ=0.000000D+00 E= 1.114311D-01
# MO Center= -6.6D-01, 1.0D+00, 2.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.598631 2 C s 72 -6.529083 3 C s
# 236 2.739339 12 H s 44 2.620521 2 C px
# 14 -2.262613 1 C s 206 -2.015972 9 H s
# 110 1.667439 4 Cl px 112 1.544206 4 Cl pz
# 109 0.827535 4 Cl s 75 0.731787 3 C pz
#
# Vector 46 Occ=0.000000D+00 E= 1.167422D-01
# MO Center= 8.6D-01, 2.8D-01, 4.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.700193 3 C s 43 -6.978838 2 C s
# 16 -3.513619 1 C py 216 -3.093789 10 H s
# 109 -3.078241 4 Cl s 14 3.032730 1 C s
# 196 2.767922 8 H s 186 -2.751113 7 H s
# 15 1.672977 1 C px 112 -1.599080 4 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 1.188527D-01
# MO Center= 4.1D-02, -1.0D+00, -9.5D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -15.918006 3 C s 43 15.507124 2 C s
# 46 9.481281 2 C pz 45 7.074879 2 C py
# 73 5.668444 3 C px 74 5.095212 3 C py
# 216 -4.209872 10 H s 109 -2.429334 4 Cl s
# 14 -2.287441 1 C s 16 -2.088334 1 C py
#
# Vector 48 Occ=0.000000D+00 E= 1.261385D-01
# MO Center= 7.8D-01, -3.1D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 226 5.910133 11 H s 14 5.663866 1 C s
# 73 5.666939 3 C px 43 -5.195185 2 C s
# 216 -4.771140 10 H s 72 -4.186857 3 C s
# 186 -3.905964 7 H s 44 -3.663048 2 C px
# 17 2.615194 1 C pz 196 2.542605 8 H s
#
# Vector 49 Occ=0.000000D+00 E= 1.275361D-01
# MO Center= 4.3D-01, 6.4D-04, 6.3D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 5.434969 2 C py 206 5.335762 9 H s
# 46 -4.350840 2 C pz 196 -3.943921 8 H s
# 109 3.824372 4 Cl s 74 -3.781045 3 C py
# 186 -3.540374 7 H s 15 3.231088 1 C px
# 43 2.948065 2 C s 17 -2.556164 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.390690D-01
# MO Center= 1.0D-01, 5.3D-01, -8.7D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 35.590115 1 C s 43 -22.811855 2 C s
# 46 10.080906 2 C pz 196 -8.445895 8 H s
# 15 -5.229821 1 C px 45 -3.435727 2 C py
# 167 -3.310803 6 O s 74 2.996381 3 C py
# 17 2.699658 1 C pz 236 2.195218 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441655D-01
# MO Center= 1.7D-01, -7.2D-01, 9.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.602245 2 C s 72 -29.130676 3 C s
# 14 -8.843391 1 C s 206 -7.797237 9 H s
# 109 7.487596 4 Cl s 226 5.752999 11 H s
# 44 5.001084 2 C px 196 -4.223032 8 H s
# 17 -4.201329 1 C pz 73 2.616727 3 C px
#
# Vector 52 Occ=0.000000D+00 E= 1.491034D-01
# MO Center= 9.5D-01, -6.3D-01, 3.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.296128 3 C s 43 -16.234999 2 C s
# 14 -10.580767 1 C s 186 7.809709 7 H s
# 45 -7.219533 2 C py 75 -6.892597 3 C pz
# 216 -6.464392 10 H s 46 -6.037796 2 C pz
# 226 4.894429 11 H s 15 -4.797915 1 C px
#
# Vector 53 Occ=0.000000D+00 E= 1.645283D-01
# MO Center= 1.6D-01, -4.1D-01, -2.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -22.834353 2 C s 14 21.553148 1 C s
# 46 8.325107 2 C pz 72 -7.655343 3 C s
# 109 6.906510 4 Cl s 17 5.933328 1 C pz
# 45 -4.483303 2 C py 138 4.164556 5 O s
# 15 -3.339541 1 C px 75 3.263890 3 C pz
#
# Vector 54 Occ=0.000000D+00 E= 1.722840D-01
# MO Center= 2.9D-01, -1.4D-01, 1.7D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 40.138878 2 C s 14 -18.474265 1 C s
# 72 -13.047876 3 C s 44 5.667968 2 C px
# 75 5.562073 3 C pz 74 5.294691 3 C py
# 196 -4.307761 8 H s 17 -4.254253 1 C pz
# 109 -3.955796 4 Cl s 45 3.740084 2 C py
#
# Vector 55 Occ=0.000000D+00 E= 1.785337D-01
# MO Center= 4.7D-01, -7.8D-02, 3.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.427140 2 C s 109 -15.530586 4 Cl s
# 14 -12.491608 1 C s 74 8.652657 3 C py
# 44 7.130097 2 C px 72 6.015029 3 C s
# 196 -5.689309 8 H s 17 -5.119554 1 C pz
# 111 4.810898 4 Cl py 16 4.633911 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.853549D-01
# MO Center= 6.3D-02, -9.7D-01, -7.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.389098 2 C s 14 -14.672392 1 C s
# 72 -11.799218 3 C s 45 7.427768 2 C py
# 186 -4.330431 7 H s 17 -3.947882 1 C pz
# 15 3.927679 1 C px 206 3.524131 9 H s
# 44 2.787719 2 C px 196 2.615786 8 H s
#
# Vector 57 Occ=0.000000D+00 E= 1.993182D-01
# MO Center= -1.1D-01, -4.9D-01, -1.2D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.373438 2 C s 72 -18.934562 3 C s
# 14 -9.012018 1 C s 45 4.713387 2 C py
# 73 4.600401 3 C px 46 4.274316 2 C pz
# 75 4.286193 3 C pz 74 3.341967 3 C py
# 196 3.068797 8 H s 216 -3.022072 10 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.184405D-01
# MO Center= 1.1D-01, -5.6D-01, -2.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.935993 2 C s 72 -21.665815 3 C s
# 74 7.147925 3 C py 45 6.597592 2 C py
# 109 -5.509254 4 Cl s 75 4.883296 3 C pz
# 46 4.561555 2 C pz 14 -4.412752 1 C s
# 44 3.984452 2 C px 10 3.648848 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.247249D-01
# MO Center= -3.6D-01, -3.1D-01, -2.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.597961 2 C s 14 -21.536036 1 C s
# 72 -19.494829 3 C s 109 6.152678 4 Cl s
# 45 5.398669 2 C py 39 -5.247893 2 C s
# 17 -4.091618 1 C pz 46 -4.083670 2 C pz
# 75 3.497406 3 C pz 15 3.469099 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 2.281797D-01
# MO Center= -2.2D-01, -5.4D-01, -4.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 25.117423 1 C s 43 -17.632395 2 C s
# 46 9.875731 2 C pz 72 -7.007214 3 C s
# 17 6.052337 1 C pz 109 -5.756502 4 Cl s
# 74 3.650360 3 C py 45 3.317976 2 C py
# 75 2.812633 3 C pz 93 2.757741 4 Cl s
#
# Vector 61 Occ=0.000000D+00 E= 2.389985D-01
# MO Center= 9.2D-02, -7.2D-01, -6.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.871079 3 C s 43 -14.969026 2 C s
# 14 8.272228 1 C s 46 -6.163639 2 C pz
# 10 5.882656 1 C s 39 -5.285492 2 C s
# 73 -5.172663 3 C px 226 -4.589102 11 H s
# 74 -3.205032 3 C py 216 2.766224 10 H s
#
# Vector 62 Occ=0.000000D+00 E= 2.485691D-01
# MO Center= 1.6D-01, -2.6D-01, -7.7D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.671636 1 C s 43 -20.300070 2 C s
# 68 6.010278 3 C s 72 4.482886 3 C s
# 17 4.415929 1 C pz 45 -4.384497 2 C py
# 46 4.249216 2 C pz 109 3.944239 4 Cl s
# 15 -3.829889 1 C px 39 -3.732737 2 C s
#
# Vector 63 Occ=0.000000D+00 E= 2.570599D-01
# MO Center= -1.9D-01, -7.8D-01, -8.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.753403 3 C s 43 -16.643009 2 C s
# 109 -6.393412 4 Cl s 75 -4.768191 3 C pz
# 45 -3.637446 2 C py 44 -3.419830 2 C px
# 138 2.830712 5 O s 15 2.533622 1 C px
# 39 -2.519705 2 C s 196 2.365846 8 H s
#
# Vector 64 Occ=0.000000D+00 E= 2.674166D-01
# MO Center= -3.0D-01, -9.8D-01, 2.3D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 7.772630 2 C py 14 -6.655136 1 C s
# 206 6.246868 9 H s 72 6.141631 3 C s
# 44 -4.366197 2 C px 205 4.344451 9 H s
# 46 -3.815241 2 C pz 235 -3.738743 12 H s
# 236 -2.939159 12 H s 73 2.757745 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 2.692183D-01
# MO Center= 2.9D-01, -2.9D-01, -5.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.486241 3 C s 14 -28.903568 1 C s
# 109 -10.855041 4 Cl s 46 -8.557113 2 C pz
# 75 -6.179703 3 C pz 17 -5.972547 1 C pz
# 195 4.202280 8 H s 215 -4.169119 10 H s
# 43 -4.126885 2 C s 10 -3.534618 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.889939D-01
# MO Center= 2.6D-01, -7.4D-01, -1.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 38.295694 3 C s 43 -30.987699 2 C s
# 109 -13.605921 4 Cl s 45 -6.140456 2 C py
# 14 5.578930 1 C s 15 -4.972234 1 C px
# 75 -4.936671 3 C pz 73 -4.470563 3 C px
# 225 -3.657877 11 H s 68 3.547103 3 C s
#
# Vector 67 Occ=0.000000D+00 E= 3.016482D-01
# MO Center= 2.7D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.484293 2 C s 14 -12.392853 1 C s
# 72 -7.687932 3 C s 17 -7.302098 1 C pz
# 44 6.646623 2 C px 196 -5.654804 8 H s
# 186 5.587218 7 H s 74 5.160932 3 C py
# 15 -4.795648 1 C px 46 4.025341 2 C pz
#
# Vector 68 Occ=0.000000D+00 E= 3.162265D-01
# MO Center= -4.1D-02, -7.6D-01, -6.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.982971 3 C s 109 -11.254094 4 Cl s
# 43 7.702895 2 C s 45 6.429875 2 C py
# 46 -5.352546 2 C pz 206 4.736124 9 H s
# 14 -4.417144 1 C s 215 -3.602512 10 H s
# 44 3.419065 2 C px 111 3.355695 4 Cl py
#
# Vector 69 Occ=0.000000D+00 E= 3.465321D-01
# MO Center= -2.8D-01, -1.5D+00, -5.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.856604 1 C s 43 -12.498134 2 C s
# 45 9.548069 2 C py 46 8.465632 2 C pz
# 206 6.526624 9 H s 72 -5.511121 3 C s
# 186 -4.841030 7 H s 140 -4.519895 5 O py
# 16 -3.963282 1 C py 235 3.954560 12 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.494497D-01
# MO Center= -4.1D-01, -9.4D-01, -4.0D-03, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.871066 2 C s 138 -9.089501 5 O s
# 72 6.651445 3 C s 109 -5.633593 4 Cl s
# 186 -5.205995 7 H s 167 -4.853700 6 O s
# 15 4.497041 1 C px 39 3.800581 2 C s
# 16 -3.670951 1 C py 44 -3.298825 2 C px
#
# Vector 71 Occ=0.000000D+00 E= 3.524906D-01
# MO Center= -3.7D-01, -7.9D-01, -9.3D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.032572 2 C s 14 -12.429827 1 C s
# 167 11.059224 6 O s 72 -9.544025 3 C s
# 245 -6.328438 13 H s 138 5.350270 5 O s
# 15 4.860909 1 C px 235 -4.447073 12 H s
# 46 3.457251 2 C pz 10 -3.031999 1 C s
#
# Vector 72 Occ=0.000000D+00 E= 3.728561D-01
# MO Center= -1.1D-01, -4.3D-01, -2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.579181 2 C s 14 -18.104661 1 C s
# 138 -11.809117 5 O s 45 9.506174 2 C py
# 72 -7.624802 3 C s 167 7.537700 6 O s
# 206 5.114947 9 H s 109 -4.595755 4 Cl s
# 39 4.433062 2 C s 73 -4.264609 3 C px
#
# Vector 73 Occ=0.000000D+00 E= 3.820939D-01
# MO Center= 2.0D-01, 1.2D+00, 5.9D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -9.101846 3 C s 14 8.655010 1 C s
# 39 8.588850 2 C s 43 -5.781149 2 C s
# 46 4.662618 2 C pz 45 -2.871061 2 C py
# 109 2.596617 4 Cl s 35 -2.578831 2 C s
# 44 2.384492 2 C px 111 -2.196382 4 Cl py
#
# Vector 74 Occ=0.000000D+00 E= 3.978475D-01
# MO Center= 9.1D-02, 4.3D-01, 5.7D-02, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 138 -6.298870 5 O s 14 5.862209 1 C s
# 39 5.136918 2 C s 109 -4.618783 4 Cl s
# 72 3.948750 3 C s 15 -3.239619 1 C px
# 196 -3.240706 8 H s 73 3.131571 3 C px
# 46 2.685171 2 C pz 68 -2.469646 3 C s
#
# Vector 75 Occ=0.000000D+00 E= 4.075408D-01
# MO Center= 1.3D-01, 6.0D-01, 2.7D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.481887 1 C s 43 -11.566205 2 C s
# 45 -8.911514 2 C py 196 -6.182830 8 H s
# 15 -5.597081 1 C px 39 5.092520 2 C s
# 206 -5.014721 9 H s 73 -4.759854 3 C px
# 10 4.334419 1 C s 16 4.140849 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.247605D-01
# MO Center= 1.1D-01, 6.2D-01, 5.1D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.545160 2 C s 109 -7.088785 4 Cl s
# 68 4.553373 3 C s 72 4.130916 3 C s
# 138 -3.558922 5 O s 74 3.425968 3 C py
# 14 -3.357157 1 C s 45 2.893995 2 C py
# 215 -2.596438 10 H s 44 2.209127 2 C px
#
# Vector 77 Occ=0.000000D+00 E= 4.362908D-01
# MO Center= 1.8D-01, 6.1D-01, 5.4D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.847221 2 C s 68 -6.670056 3 C s
# 43 -6.129925 2 C s 10 -4.526900 1 C s
# 72 3.960935 3 C s 75 -2.703223 3 C pz
# 235 -2.636523 12 H s 46 -2.260708 2 C pz
# 138 2.160570 5 O s 74 -1.974501 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.505393D-01
# MO Center= 2.3D-01, 1.1D+00, 8.6D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.093425 1 C s 72 -10.002506 3 C s
# 43 -8.761782 2 C s 109 7.821349 4 Cl s
# 68 -4.558548 3 C s 45 -3.058829 2 C py
# 138 2.624133 5 O s 10 2.560609 1 C s
# 167 -2.440535 6 O s 107 -2.162994 4 Cl py
#
# Vector 79 Occ=0.000000D+00 E= 4.615786D-01
# MO Center= -2.2D-01, 9.4D-01, -9.4D-02, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.616282 3 C s 68 6.727810 3 C s
# 43 -6.129392 2 C s 109 -3.694395 4 Cl s
# 39 -3.524558 2 C s 138 3.338224 5 O s
# 235 -3.151493 12 H s 64 -1.923820 3 C s
# 185 1.648201 7 H s 15 -1.468956 1 C px
#
# Vector 80 Occ=0.000000D+00 E= 4.646793D-01
# MO Center= 8.2D-02, 1.1D+00, 7.9D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.326785 2 C s 72 -6.294113 3 C s
# 14 -5.066977 1 C s 39 -3.929516 2 C s
# 73 -2.664910 3 C px 10 2.633038 1 C s
# 75 2.633806 3 C pz 226 -2.569284 11 H s
# 216 2.378235 10 H s 68 -2.326558 3 C s
#
# Vector 81 Occ=0.000000D+00 E= 4.781730D-01
# MO Center= 3.1D-01, -4.6D-01, -3.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.317963 1 C s 43 -15.445897 2 C s
# 10 11.892904 1 C s 167 -8.478994 6 O s
# 68 -4.872195 3 C s 196 -4.813228 8 H s
# 39 -4.545149 2 C s 6 -3.577552 1 C s
# 45 -3.496990 2 C py 195 -3.191259 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.979813D-01
# MO Center= 4.6D-01, 5.6D-01, 4.8D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.330521 2 C s 14 -13.446560 1 C s
# 72 -12.873039 3 C s 68 -6.289100 3 C s
# 109 4.535622 4 Cl s 45 4.208861 2 C py
# 17 -4.092041 1 C pz 226 3.521164 11 H s
# 10 -3.393398 1 C s 73 3.305492 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.079048D-01
# MO Center= 5.0D-01, -3.8D-01, 3.2D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.410455 3 C s 43 -13.849806 2 C s
# 39 5.641642 2 C s 68 -5.396864 3 C s
# 45 -3.463713 2 C py 46 -3.275109 2 C pz
# 42 2.577189 2 C pz 109 -2.088821 4 Cl s
# 11 -1.999589 1 C px 163 -1.991035 6 O s
#
# Vector 84 Occ=0.000000D+00 E= 5.208558D-01
# MO Center= 5.2D-01, -2.2D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 36.700447 2 C s 14 -17.122164 1 C s
# 72 -15.138019 3 C s 10 -11.165858 1 C s
# 68 -5.910757 3 C s 45 5.519978 2 C py
# 138 -3.943220 5 O s 39 3.769266 2 C s
# 74 3.641993 3 C py 167 3.588103 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.266273D-01
# MO Center= 3.5D-02, -3.0D-01, 5.7D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.760760 2 C s 72 -10.732994 3 C s
# 10 -8.482866 1 C s 14 -7.226252 1 C s
# 235 -4.459697 12 H s 45 4.374715 2 C py
# 138 3.340637 5 O s 225 -2.883992 11 H s
# 75 2.451115 3 C pz 215 2.290730 10 H s
#
# Vector 86 Occ=0.000000D+00 E= 5.397820D-01
# MO Center= 3.4D-01, -4.0D-01, -1.9D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.838152 2 C s 14 4.694528 1 C s
# 93 4.181307 4 Cl s 245 -3.930067 13 H s
# 10 -2.965888 1 C s 216 2.857209 10 H s
# 68 2.834216 3 C s 72 -2.429715 3 C s
# 185 1.857424 7 H s 13 -1.840786 1 C pz
#
# Vector 87 Occ=0.000000D+00 E= 5.480782D-01
# MO Center= 1.9D-01, -3.2D-01, -1.5D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.579991 2 C s 14 -13.980199 1 C s
# 72 -13.154711 3 C s 45 6.851729 2 C py
# 39 5.728149 2 C s 109 -4.582365 4 Cl s
# 68 -3.343249 3 C s 15 3.158024 1 C px
# 138 -2.961746 5 O s 74 2.933575 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.535465D-01
# MO Center= 6.0D-02, -3.3D-01, 2.9D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.527448 2 C s 109 6.796791 4 Cl s
# 10 -6.440967 1 C s 72 -6.055705 3 C s
# 14 5.703715 1 C s 68 -4.059095 3 C s
# 43 -3.910690 2 C s 235 -3.821416 12 H s
# 42 -3.496921 2 C pz 138 3.269711 5 O s
#
# Vector 89 Occ=0.000000D+00 E= 5.785282D-01
# MO Center= 3.2D-01, 3.0D-02, -1.0D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.691188 3 C s 68 10.465674 3 C s
# 10 -8.255702 1 C s 109 -7.464928 4 Cl s
# 14 -5.237742 1 C s 215 -3.801893 10 H s
# 195 3.454241 8 H s 225 -3.442486 11 H s
# 93 -2.760664 4 Cl s 75 -2.717697 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.823542D-01
# MO Center= 3.0D-01, -4.9D-01, -1.1D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.007667 2 C s 72 -11.206783 3 C s
# 39 -7.594637 2 C s 14 -6.753454 1 C s
# 45 5.389407 2 C py 13 3.969260 1 C pz
# 205 3.546455 9 H s 15 3.492517 1 C px
# 206 3.173108 9 H s 40 -3.098886 2 C px
#
# Vector 91 Occ=0.000000D+00 E= 5.912990D-01
# MO Center= 2.0D-01, -1.3D-01, 7.2D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.242644 1 C s 43 -10.768638 2 C s
# 72 -7.841562 3 C s 68 -7.429965 3 C s
# 45 -6.248374 2 C py 93 5.933883 4 Cl s
# 215 5.630403 10 H s 10 4.184516 1 C s
# 46 4.040958 2 C pz 39 3.660169 2 C s
#
# Vector 92 Occ=0.000000D+00 E= 6.003239D-01
# MO Center= 3.5D-01, -7.4D-01, 9.9D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.064417 3 C s 10 10.070957 1 C s
# 14 6.954410 1 C s 39 -6.662191 2 C s
# 138 -5.179606 5 O s 225 -4.708390 11 H s
# 68 4.634679 3 C s 109 -4.400754 4 Cl s
# 43 -3.998400 2 C s 45 3.976918 2 C py
#
# Vector 93 Occ=0.000000D+00 E= 6.181324D-01
# MO Center= 2.2D-02, -5.4D-01, 9.4D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.044704 2 C s 39 11.429349 2 C s
# 72 -9.025545 3 C s 14 -6.626849 1 C s
# 205 -6.354675 9 H s 206 -3.960240 9 H s
# 93 -3.760650 4 Cl s 109 3.126957 4 Cl s
# 138 -3.071176 5 O s 40 -2.974129 2 C px
#
# Vector 94 Occ=0.000000D+00 E= 6.293544D-01
# MO Center= 3.5D-01, -1.2D-01, -1.7D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 24.328833 1 C s 43 -11.761407 2 C s
# 46 6.835815 2 C pz 68 6.488961 3 C s
# 93 5.633009 4 Cl s 17 4.629136 1 C pz
# 72 -4.531582 3 C s 109 -4.480362 4 Cl s
# 74 3.565690 3 C py 42 -3.502203 2 C pz
#
# Vector 95 Occ=0.000000D+00 E= 6.458046D-01
# MO Center= 3.0D-01, -5.3D-01, -3.1D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -20.987416 3 C s 43 20.297384 2 C s
# 14 -8.437941 1 C s 109 6.499691 4 Cl s
# 39 -4.436158 2 C s 44 3.726405 2 C px
# 215 3.664185 10 H s 75 3.470838 3 C pz
# 167 3.219121 6 O s 134 2.621829 5 O s
#
# Vector 96 Occ=0.000000D+00 E= 6.525047D-01
# MO Center= 2.1D-01, 3.9D-02, -6.1D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.897573 1 C s 10 5.922847 1 C s
# 195 -5.226025 8 H s 43 4.575944 2 C s
# 39 4.505741 2 C s 167 -4.251186 6 O s
# 68 -3.906692 3 C s 72 -3.610820 3 C s
# 138 -2.609803 5 O s 205 -2.336015 9 H s
#
# Vector 97 Occ=0.000000D+00 E= 6.717097D-01
# MO Center= 1.4D-01, 9.1D-02, 3.3D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.394106 1 C s 39 13.814867 2 C s
# 43 -13.333110 2 C s 72 -9.770515 3 C s
# 109 8.862668 4 Cl s 93 -5.197970 4 Cl s
# 138 -4.638130 5 O s 74 -3.954549 3 C py
# 17 3.620274 1 C pz 35 -3.503346 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.897244D-01
# MO Center= 1.9D-01, -4.2D-01, -1.9D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 15.067772 1 C s 167 -8.436251 6 O s
# 68 7.028215 3 C s 43 5.146590 2 C s
# 138 -5.082405 5 O s 39 -4.455496 2 C s
# 6 -4.297417 1 C s 40 -3.897164 2 C px
# 245 3.499360 13 H s 45 -3.093246 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.021304D-01
# MO Center= 4.9D-02, -3.4D-01, 6.3D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.533199 3 C s 43 -18.376375 2 C s
# 39 14.886302 2 C s 68 -9.028505 3 C s
# 109 -4.932916 4 Cl s 138 -4.418772 5 O s
# 46 -4.318698 2 C pz 35 -4.029645 2 C s
# 75 -3.944633 3 C pz 45 -3.894643 2 C py
#
# Vector 100 Occ=0.000000D+00 E= 7.206766D-01
# MO Center= -6.4D-02, -8.1D-01, -6.8D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.616315 2 C s 14 -8.037346 1 C s
# 10 5.614458 1 C s 72 -3.312901 3 C s
# 17 -2.851850 1 C pz 46 -2.802453 2 C pz
# 167 -2.547672 6 O s 163 -2.349171 6 O s
# 45 2.295837 2 C py 12 -1.912043 1 C py
#
# Vector 101 Occ=0.000000D+00 E= 7.521588D-01
# MO Center= 3.9D-02, 1.4D-01, 6.5D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.933725 1 C s 43 -7.215916 2 C s
# 138 -7.030193 5 O s 14 6.789797 1 C s
# 167 -4.801568 6 O s 72 4.292261 3 C s
# 39 4.264716 2 C s 68 2.977847 3 C s
# 235 2.948439 12 H s 69 -2.696111 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.148725D-01
# MO Center= -4.6D-01, -1.6D-01, 2.6D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.836736 2 C s 10 -10.554050 1 C s
# 68 -6.403653 3 C s 14 -5.916965 1 C s
# 43 4.680079 2 C s 72 4.093284 3 C s
# 167 3.292685 6 O s 6 2.945468 1 C s
# 35 -2.814046 2 C s 134 -2.033917 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.410374D-01
# MO Center= 1.5D-01, 9.0D-01, 6.4D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 8.881916 4 Cl s 72 8.514682 3 C s
# 68 -6.569230 3 C s 43 -5.954735 2 C s
# 138 4.043615 5 O s 45 -3.415477 2 C py
# 92 -3.400011 4 Cl s 10 3.037173 1 C s
# 107 -2.555039 4 Cl py 41 -2.499711 2 C py
#
# Vector 104 Occ=0.000000D+00 E= 8.546588D-01
# MO Center= 1.2D-01, -6.7D-01, -4.0D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 13.621732 2 C s 10 -9.290176 1 C s
# 35 -3.355870 2 C s 13 -2.707824 1 C pz
# 40 2.358790 2 C px 6 2.192075 1 C s
# 93 -1.915858 4 Cl s 53 -1.849978 2 C dxx
# 56 -1.841936 2 C dyy 68 -1.681046 3 C s
#
# Vector 105 Occ=0.000000D+00 E= 8.634212D-01
# MO Center= 1.5D-01, -5.7D-02, 1.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.492121 3 C s 14 4.933556 1 C s
# 43 -4.612884 2 C s 45 -4.343308 2 C py
# 39 -3.588971 2 C s 41 -3.015788 2 C py
# 64 -3.014593 3 C s 167 -2.809668 6 O s
# 206 -2.391593 9 H s 205 -2.095102 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.023525D-01
# MO Center= 5.4D-02, -7.8D-01, -3.8D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.388130 1 C s 43 -6.732076 2 C s
# 39 -5.748249 2 C s 72 5.092099 3 C s
# 14 3.757770 1 C s 42 3.774519 2 C pz
# 45 -3.458215 2 C py 6 -3.159985 1 C s
# 167 -3.145410 6 O s 13 2.701380 1 C pz
#
# Vector 107 Occ=0.000000D+00 E= 9.228229D-01
# MO Center= -1.3D-01, -3.7D-01, 2.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.247695 3 C s 39 -4.968641 2 C s
# 138 4.755424 5 O s 93 -4.230737 4 Cl s
# 45 -3.845705 2 C py 41 -2.966519 2 C py
# 134 -2.863571 5 O s 109 2.761946 4 Cl s
# 43 -2.645869 2 C s 206 -2.492021 9 H s
#
# Vector 108 Occ=0.000000D+00 E= 9.360177D-01
# MO Center= 2.9D-01, -4.2D-01, -3.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.003337 2 C s 14 -4.799425 1 C s
# 72 -4.235504 3 C s 93 2.468263 4 Cl s
# 40 -2.362800 2 C px 167 2.315259 6 O s
# 134 -1.999165 5 O s 11 1.880731 1 C px
# 13 1.861518 1 C pz 71 1.800904 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.880113D-01
# MO Center= -1.8D-01, -9.2D-01, -8.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.467645 2 C s 72 6.834939 3 C s
# 109 -4.187676 4 Cl s 42 -3.148452 2 C pz
# 13 -2.953207 1 C pz 14 2.966493 1 C s
# 167 -2.907908 6 O s 138 -2.775811 5 O s
# 41 2.666156 2 C py 10 -2.641346 1 C s
#
# Vector 110 Occ=0.000000D+00 E= 1.003046D+00
# MO Center= 3.0D-01, -4.2D-01, -6.9D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.401628 3 C s 10 4.611485 1 C s
# 68 -4.107525 3 C s 134 -3.855816 5 O s
# 12 -3.470507 1 C py 43 -3.125992 2 C s
# 69 2.641139 3 C px 14 2.455386 1 C s
# 167 -2.406209 6 O s 40 -2.314263 2 C px
#
# Vector 111 Occ=0.000000D+00 E= 1.028830D+00
# MO Center= -1.5D-01, -5.5D-01, -1.2D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.501415 2 C s 138 -5.857989 5 O s
# 167 -3.182697 6 O s 14 -3.114970 1 C s
# 40 -2.974982 2 C px 45 2.927961 2 C py
# 46 -2.539723 2 C pz 72 2.507435 3 C s
# 109 -2.492952 4 Cl s 71 -1.997121 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.035987D+00
# MO Center= -4.4D-01, -6.3D-01, -4.2D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.004295 2 C s 14 -8.432471 1 C s
# 39 4.716424 2 C s 10 -4.587939 1 C s
# 46 -3.579180 2 C pz 93 -3.584969 4 Cl s
# 163 2.740656 6 O s 134 -2.650704 5 O s
# 40 -2.385450 2 C px 135 -2.288017 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.074674D+00
# MO Center= 1.9D-01, -4.4D-01, 1.5D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.186506 2 C s 39 5.177436 2 C s
# 68 -4.739063 3 C s 138 -4.477420 5 O s
# 72 -4.064137 3 C s 93 3.327033 4 Cl s
# 42 -2.824808 2 C pz 10 -2.797260 1 C s
# 11 2.741874 1 C px 14 -2.447795 1 C s
#
# Vector 114 Occ=0.000000D+00 E= 1.087616D+00
# MO Center= 2.0D-01, -8.4D-01, -6.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.671783 2 C s 14 -3.703545 1 C s
# 72 -3.585405 3 C s 163 3.398433 6 O s
# 138 -3.333346 5 O s 10 3.291453 1 C s
# 68 -2.894541 3 C s 206 -2.405142 9 H s
# 244 -2.125117 13 H s 164 -2.093802 6 O px
#
# Vector 115 Occ=0.000000D+00 E= 1.095898D+00
# MO Center= 2.1D-01, -7.4D-01, -7.6D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.659507 2 C s 14 -18.233047 1 C s
# 10 -7.965224 1 C s 167 7.144085 6 O s
# 39 5.503897 2 C s 138 -5.078929 5 O s
# 45 4.949701 2 C py 72 -4.686115 3 C s
# 68 -3.079086 3 C s 163 -2.971888 6 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103939D+00
# MO Center= 1.1D-01, -7.1D-01, -2.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.766308 1 C s 134 3.587008 5 O s
# 10 3.396295 1 C s 46 2.372118 2 C pz
# 138 -1.976487 5 O s 93 1.884651 4 Cl s
# 11 -1.816404 1 C px 196 -1.513942 8 H s
# 69 1.504962 3 C px 109 -1.476532 4 Cl s
#
# Vector 117 Occ=0.000000D+00 E= 1.115053D+00
# MO Center= -6.1D-01, -7.5D-01, 1.5D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.628038 2 C s 14 -9.381557 1 C s
# 138 -8.171523 5 O s 45 4.317718 2 C py
# 10 -3.784254 1 C s 39 2.854150 2 C s
# 109 -2.492590 4 Cl s 72 -2.316265 3 C s
# 15 2.160898 1 C px 134 2.040843 5 O s
#
# Vector 118 Occ=0.000000D+00 E= 1.129367D+00
# MO Center= -1.1D-02, -8.3D-01, -5.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -8.243988 2 C s 10 7.707221 1 C s
# 43 -6.132109 2 C s 68 4.666034 3 C s
# 14 3.149946 1 C s 163 -2.797905 6 O s
# 42 2.237303 2 C pz 134 2.038544 5 O s
# 12 -1.950047 1 C py 35 1.825986 2 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.150183D+00
# MO Center= 2.5D-01, -8.7D-01, -9.0D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.483805 2 C s 14 -9.920849 1 C s
# 163 -8.198336 6 O s 10 6.108222 1 C s
# 167 4.454812 6 O s 138 -3.509043 5 O s
# 46 -2.677574 2 C pz 11 -2.507821 1 C px
# 159 2.043985 6 O s 45 1.893027 2 C py
#
# Vector 120 Occ=0.000000D+00 E= 1.155334D+00
# MO Center= -2.2D-01, -6.3D-01, 4.4D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.391375 2 C s 39 3.718229 2 C s
# 41 -3.569631 2 C py 10 -3.175795 1 C s
# 68 2.790114 3 C s 72 -2.249455 3 C s
# 205 -2.212156 9 H s 71 -2.091128 3 C pz
# 12 1.774254 1 C py 70 -1.563655 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.176648D+00
# MO Center= -1.4D-01, -1.2D+00, -1.1D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.847730 2 C s 72 -8.926691 3 C s
# 10 -7.943741 1 C s 39 6.086937 2 C s
# 14 -5.683028 1 C s 68 -5.076240 3 C s
# 44 3.870865 2 C px 167 3.734127 6 O s
# 46 3.488693 2 C pz 134 -3.086670 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.193886D+00
# MO Center= -3.0D-02, -6.1D-01, -2.9D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.434122 2 C s 14 -6.723057 1 C s
# 163 -6.537464 6 O s 72 -5.260655 3 C s
# 45 4.514525 2 C py 134 -4.491422 5 O s
# 167 3.377061 6 O s 15 2.938561 1 C px
# 68 -2.698939 3 C s 41 2.608613 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.218999D+00
# MO Center= 3.8D-01, -4.8D-01, 2.1D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.366532 3 C s 68 6.011805 3 C s
# 40 -5.346582 2 C px 43 -3.467742 2 C s
# 134 -2.856653 5 O s 10 2.838499 1 C s
# 109 -2.353882 4 Cl s 12 -2.333102 1 C py
# 71 -2.277602 3 C pz 138 -1.967380 5 O s
#
# Vector 124 Occ=0.000000D+00 E= 1.221561D+00
# MO Center= 2.3D-01, -6.1D-01, -1.9D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.293944 5 O s 138 -3.970654 5 O s
# 68 -3.810419 3 C s 45 2.599908 2 C py
# 14 2.509017 1 C s 72 -2.228868 3 C s
# 11 -2.006012 1 C px 10 1.994244 1 C s
# 186 -1.791768 7 H s 235 1.788655 12 H s
#
# Vector 125 Occ=0.000000D+00 E= 1.227905D+00
# MO Center= 2.5D-01, -2.9D-01, 3.3D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.015215 1 C s 39 -7.443674 2 C s
# 68 5.782604 3 C s 14 5.751722 1 C s
# 43 -5.306026 2 C s 72 3.722748 3 C s
# 167 -3.129649 6 O s 11 -2.821316 1 C px
# 93 -2.822491 4 Cl s 6 -2.413422 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.263445D+00
# MO Center= -1.2D-01, -6.3D-01, -1.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.157590 3 C s 68 5.657027 3 C s
# 43 -4.545140 2 C s 134 2.580784 5 O s
# 109 -2.552225 4 Cl s 42 -2.486405 2 C pz
# 138 -2.422092 5 O s 225 -2.410629 11 H s
# 11 2.031860 1 C px 10 1.676128 1 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.271085D+00
# MO Center= 3.8D-01, -4.8D-01, 1.0D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.198980 2 C s 68 -6.047425 3 C s
# 39 5.301323 2 C s 14 -4.149222 1 C s
# 134 -3.908496 5 O s 64 2.523328 3 C s
# 72 -2.460250 3 C s 40 -2.419558 2 C px
# 138 -2.357460 5 O s 10 2.168043 1 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.308060D+00
# MO Center= 3.3D-01, -2.8D-01, -2.9D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.197973 1 C s 43 -3.388542 2 C s
# 35 -2.730543 2 C s 13 2.498732 1 C pz
# 70 -2.455871 3 C py 58 -2.302404 2 C dzz
# 196 -2.062758 8 H s 46 2.037488 2 C pz
# 72 2.038991 3 C s 64 1.874054 3 C s
#
# Vector 129 Occ=0.000000D+00 E= 1.313347D+00
# MO Center= 3.3D-01, -4.6D-01, -5.3D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.810614 3 C s 43 7.753393 2 C s
# 10 -7.493900 1 C s 14 -5.675982 1 C s
# 64 -4.047590 3 C s 71 -3.906080 3 C pz
# 13 -2.782717 1 C pz 93 -2.796550 4 Cl s
# 85 -2.583054 3 C dyy 82 -2.455087 3 C dxx
#
# Vector 130 Occ=0.000000D+00 E= 1.324313D+00
# MO Center= 3.1D-01, -4.4D-01, -2.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.876095 1 C s 10 5.968798 1 C s
# 72 -5.992649 3 C s 43 -4.495286 2 C s
# 39 -4.414117 2 C s 41 -4.064368 2 C py
# 109 2.900303 4 Cl s 215 2.761472 10 H s
# 13 2.411812 1 C pz 12 2.387189 1 C py
#
# Vector 131 Occ=0.000000D+00 E= 1.364430D+00
# MO Center= 2.3D-01, -5.1D-01, 2.3D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.994199 2 C s 68 -4.559056 3 C s
# 134 4.498753 5 O s 43 -4.184476 2 C s
# 13 4.146928 1 C pz 42 3.752965 2 C pz
# 71 3.309575 3 C pz 167 3.167439 6 O s
# 163 3.051870 6 O s 12 2.548042 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391065D+00
# MO Center= 1.3D-01, -3.2D-01, -2.0D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.961388 2 C s 10 -4.389949 1 C s
# 163 -4.059441 6 O s 68 4.009926 3 C s
# 72 -3.593448 3 C s 14 -2.529221 1 C s
# 6 2.439329 1 C s 195 2.188646 8 H s
# 29 2.174890 1 C dzz 69 -2.082387 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 1.403017D+00
# MO Center= 1.9D-01, -5.1D-01, 9.1D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.211219 6 O s 134 -4.060112 5 O s
# 10 3.926041 1 C s 6 -3.407166 1 C s
# 39 3.093613 2 C s 14 2.710108 1 C s
# 45 -2.606530 2 C py 27 -2.411097 1 C dyy
# 29 -2.368542 1 C dzz 68 2.281744 3 C s
#
# Vector 134 Occ=0.000000D+00 E= 1.414601D+00
# MO Center= -8.2D-03, -8.9D-01, -5.6D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.004630 1 C s 43 -7.190113 2 C s
# 68 6.824820 3 C s 39 -6.102708 2 C s
# 14 5.173494 1 C s 235 3.203049 12 H s
# 245 2.972596 13 H s 6 -2.819101 1 C s
# 167 -2.800107 6 O s 27 -2.409386 1 C dyy
#
# Vector 135 Occ=0.000000D+00 E= 1.425369D+00
# MO Center= 3.7D-02, -8.8D-01, -4.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.876938 1 C s 14 8.995856 1 C s
# 72 -5.480606 3 C s 43 -4.464497 2 C s
# 167 -3.415655 6 O s 6 -3.179641 1 C s
# 109 3.084976 4 Cl s 134 -3.074121 5 O s
# 24 -2.549803 1 C dxx 40 -2.435618 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.456576D+00
# MO Center= 3.0D-01, -7.0D-01, 2.7D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.302371 1 C s 68 -4.999348 3 C s
# 194 3.202201 8 H s 138 3.109851 5 O s
# 6 -2.640457 1 C s 27 -2.494325 1 C dyy
# 225 2.394019 11 H s 12 -2.322608 1 C py
# 43 2.322090 2 C s 42 2.205267 2 C pz
#
# Vector 137 Occ=0.000000D+00 E= 1.465164D+00
# MO Center= 3.4D-01, -6.4D-01, -1.5D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.199062 2 C s 10 5.140120 1 C s
# 72 -3.418836 3 C s 68 -3.242399 3 C s
# 205 -3.227787 9 H s 11 -2.952528 1 C px
# 195 -2.722508 8 H s 194 -2.565819 8 H s
# 206 -2.401983 9 H s 134 -2.348181 5 O s
#
# Vector 138 Occ=0.000000D+00 E= 1.469853D+00
# MO Center= -1.2D-01, -5.3D-01, 2.4D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.906412 3 C s 42 4.607262 2 C pz
# 39 -3.581640 2 C s 64 -3.305563 3 C s
# 134 -3.081056 5 O s 235 2.861508 12 H s
# 138 -2.623916 5 O s 82 -2.573087 3 C dxx
# 87 -2.374840 3 C dzz 40 -2.130876 2 C px
#
# Vector 139 Occ=0.000000D+00 E= 1.485340D+00
# MO Center= 1.5D-01, -2.6D-01, -1.4D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.359647 2 C s 14 -4.719639 1 C s
# 72 4.662759 3 C s 11 -3.191783 1 C px
# 35 -3.202810 2 C s 10 2.979484 1 C s
# 41 2.823636 2 C py 46 -2.686670 2 C pz
# 58 -2.679361 2 C dzz 93 -2.633483 4 Cl s
#
# Vector 140 Occ=0.000000D+00 E= 1.527132D+00
# MO Center= 8.3D-01, -1.6D-01, 4.4D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.106444 3 C s 85 -3.612885 3 C dyy
# 14 3.476662 1 C s 87 -3.441927 3 C dzz
# 39 -3.343621 2 C s 64 -3.243434 3 C s
# 215 -2.914745 10 H s 185 -2.685753 7 H s
# 82 -2.599009 3 C dxx 45 2.315760 2 C py
#
# Vector 141 Occ=0.000000D+00 E= 1.551123D+00
# MO Center= 3.4D-01, -4.3D-01, -1.9D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.570457 3 C s 68 -3.996489 3 C s
# 64 3.917304 3 C s 184 -3.489450 7 H s
# 24 3.406560 1 C dxx 39 -3.219279 2 C s
# 82 3.165891 3 C dxx 6 2.785204 1 C s
# 85 2.332496 3 C dyy 87 2.277856 3 C dzz
#
# Vector 142 Occ=0.000000D+00 E= 1.572075D+00
# MO Center= 4.0D-01, -6.9D-01, 4.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.941610 3 C s 39 8.091958 2 C s
# 14 -5.810085 1 C s 205 -4.272511 9 H s
# 45 -4.202172 2 C py 41 -3.838528 2 C py
# 64 3.111416 3 C s 204 -2.969521 9 H s
# 214 -2.958710 10 H s 215 -2.902531 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593003D+00
# MO Center= 1.9D-01, -4.5D-01, -1.4D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.989647 2 C s 14 7.955981 1 C s
# 10 7.498733 1 C s 72 -5.384373 3 C s
# 58 -4.432361 2 C dzz 35 -4.354962 2 C s
# 53 -3.358518 2 C dxx 167 -3.271714 6 O s
# 195 -3.177386 8 H s 56 -2.765947 2 C dyy
#
# Vector 144 Occ=0.000000D+00 E= 1.612598D+00
# MO Center= 1.8D-01, -5.2D-01, 1.7D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.523914 3 C s 43 -9.767482 2 C s
# 10 9.433470 1 C s 167 -4.728900 6 O s
# 6 -4.229793 1 C s 138 -4.221801 5 O s
# 24 -3.532267 1 C dxx 204 2.889936 9 H s
# 224 -2.894759 11 H s 56 -2.779064 2 C dyy
#
# Vector 145 Occ=0.000000D+00 E= 1.623320D+00
# MO Center= 5.5D-03, -4.2D-01, 5.7D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.289353 2 C s 68 -9.327346 3 C s
# 43 -4.949318 2 C s 35 -4.132261 2 C s
# 41 3.632702 2 C py 53 -3.448435 2 C dxx
# 72 3.352319 3 C s 10 -3.209374 1 C s
# 56 -3.217965 2 C dyy 82 2.958284 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.637767D+00
# MO Center= 2.0D-01, -6.0D-01, -2.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 24.502842 2 C s 10 -16.824663 1 C s
# 35 -8.036737 2 C s 56 -6.977517 2 C dyy
# 6 5.737310 1 C s 14 5.607856 1 C s
# 68 -5.543056 3 C s 58 -5.196822 2 C dzz
# 27 4.624420 1 C dyy 53 -4.536483 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.699382D+00
# MO Center= -8.0D-02, -5.5D-01, -4.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.213690 1 C s 39 -7.801877 2 C s
# 204 -3.261804 9 H s 57 -3.234900 2 C dyz
# 35 3.184325 2 C s 43 3.186787 2 C s
# 56 2.858722 2 C dyy 24 -2.750459 1 C dxx
# 41 -2.756451 2 C py 134 2.729240 5 O s
#
# Vector 148 Occ=0.000000D+00 E= 1.803507D+00
# MO Center= 1.3D-01, 1.6D+00, 7.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.762649 4 Cl s 72 8.557259 3 C s
# 109 -7.278148 4 Cl s 43 -6.300929 2 C s
# 68 -5.305745 3 C s 122 -5.184016 4 Cl dyy
# 119 -5.047514 4 Cl dxx 124 -5.045965 4 Cl dzz
# 10 3.485559 1 C s 14 3.346081 1 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860291D+00
# MO Center= -3.3D-01, -8.8D-01, -9.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.865357 2 C s 14 -6.921599 1 C s
# 39 5.665705 2 C s 68 -3.156988 3 C s
# 41 2.514688 2 C py 72 -2.071027 3 C s
# 57 1.691186 2 C dyz 35 -1.448718 2 C s
# 45 1.454353 2 C py 10 -1.396586 1 C s
#
# Vector 150 Occ=0.000000D+00 E= 1.900792D+00
# MO Center= -5.3D-01, -1.1D+00, -8.8D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.336287 3 C s 14 -2.223237 1 C s
# 39 1.873506 2 C s 10 -1.564862 1 C s
# 27 1.354974 1 C dyy 6 1.334028 1 C s
# 152 1.260841 5 O dyz 194 -1.259037 8 H s
# 134 1.247886 5 O s 138 -1.209702 5 O s
#
# Vector 151 Occ=0.000000D+00 E= 1.998770D+00
# MO Center= -2.1D-01, -1.0D+00, -7.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.379724 3 C s 43 -3.954574 2 C s
# 42 2.099408 2 C pz 46 -1.615558 2 C pz
# 14 -1.468601 1 C s 54 1.365056 2 C dxy
# 224 1.167213 11 H s 74 -0.981691 3 C py
# 27 -0.887640 1 C dyy 150 -0.889670 5 O dxz
#
# Vector 152 Occ=0.000000D+00 E= 2.040052D+00
# MO Center= -3.6D-01, -7.8D-01, -6.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.836470 2 C s 10 3.887115 1 C s
# 68 -3.775326 3 C s 72 -3.734189 3 C s
# 55 2.585295 2 C dxz 14 -2.213362 1 C s
# 24 -2.014030 1 C dxx 25 -1.564107 1 C dxy
# 109 1.459900 4 Cl s 6 -1.435886 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 2.120328D+00
# MO Center= -8.2D-01, -7.6D-01, -2.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.035019 1 C s 72 3.541367 3 C s
# 134 -2.845993 5 O s 39 -2.760363 2 C s
# 54 -2.324504 2 C dxy 35 2.163291 2 C s
# 204 -1.974712 9 H s 135 -1.739146 5 O px
# 41 -1.682152 2 C py 43 1.617462 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.180051D+00
# MO Center= -1.5D-01, -1.0D+00, -1.3D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.724494 1 C s 163 -2.238178 6 O s
# 26 1.913159 1 C dxz 68 1.852460 3 C s
# 167 -1.662220 6 O s 10 1.643545 1 C s
# 138 -1.558406 5 O s 43 -1.420337 2 C s
# 55 1.409448 2 C dxz 165 -1.394264 6 O py
#
# Vector 155 Occ=0.000000D+00 E= 2.230535D+00
# MO Center= 1.9D-01, -1.1D+00, -1.5D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.151566 6 O s 10 -4.356645 1 C s
# 43 -4.348826 2 C s 28 -2.233049 1 C dyz
# 12 2.147735 1 C py 134 1.921584 5 O s
# 165 1.848131 6 O py 166 1.723215 6 O pz
# 14 1.646735 1 C s 164 1.610484 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.271974D+00
# MO Center= -5.4D-01, -3.0D-01, -1.6D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.807457 2 C s 39 4.425050 2 C s
# 134 -4.160793 5 O s 138 -3.612194 5 O s
# 40 -3.561121 2 C px 163 -3.504611 6 O s
# 135 -2.940351 5 O px 109 -2.691643 4 Cl s
# 68 2.451554 3 C s 45 2.334087 2 C py
#
# Vector 157 Occ=0.000000D+00 E= 2.319344D+00
# MO Center= 5.1D-02, 1.2D+00, 4.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 3.114474 6 O s 43 3.023390 2 C s
# 244 -2.861527 13 H s 103 -1.869753 4 Cl px
# 100 1.658052 4 Cl px 164 -1.617140 6 O px
# 134 -1.589614 5 O s 72 -1.462474 3 C s
# 10 1.259666 1 C s 106 1.228517 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.326240D+00
# MO Center= 1.2D-03, -7.2D-01, -1.1D+00, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.085064 6 O s 244 -6.847369 13 H s
# 164 -3.910859 6 O px 134 -2.868032 5 O s
# 250 -2.791599 13 H px 167 -2.272223 6 O s
# 245 1.940482 13 H s 168 1.534690 6 O px
# 68 1.444722 3 C s 15 -1.413593 1 C px
#
# Vector 159 Occ=0.000000D+00 E= 2.365036D+00
# MO Center= -7.4D-01, -1.5D-01, -2.5D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 -6.437633 5 O s 234 6.367942 12 H s
# 43 5.998373 2 C s 72 -4.158852 3 C s
# 136 -3.715731 5 O py 14 -2.904192 1 C s
# 241 -2.531411 12 H py 244 2.045386 13 H s
# 164 1.594201 6 O px 39 -1.544059 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.377070D+00
# MO Center= 4.7D-02, 1.6D+00, 8.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.985537 2 C s 39 -3.896627 2 C s
# 72 -3.835305 3 C s 14 -3.324154 1 C s
# 105 -1.925052 4 Cl pz 102 1.621610 4 Cl pz
# 41 -1.375757 2 C py 68 -1.323594 3 C s
# 134 1.308419 5 O s 108 1.276630 4 Cl pz
#
# Vector 161 Occ=0.000000D+00 E= 2.425754D+00
# MO Center= 1.1D-01, 1.7D+00, 8.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.616906 2 C s 39 4.984985 2 C s
# 14 -4.097543 1 C s 10 -2.759434 1 C s
# 68 -2.720279 3 C s 134 -2.292271 5 O s
# 115 1.838610 4 Cl dxz 72 -1.582624 3 C s
# 45 1.362375 2 C py 121 -1.361265 4 Cl dxz
#
# Vector 162 Occ=0.000000D+00 E= 2.446715D+00
# MO Center= -1.2D-01, 1.2D+00, 6.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.020825 2 C s 134 4.518954 5 O s
# 234 -3.694019 12 H s 68 -3.594183 3 C s
# 136 2.168657 5 O py 35 -1.949362 2 C s
# 10 -1.646051 1 C s 71 1.532963 3 C pz
# 53 -1.448636 2 C dxx 241 1.453679 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.462413D+00
# MO Center= -7.2D-02, 8.7D-01, 6.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 11.012348 2 C s 10 -3.445228 1 C s
# 138 -2.915250 5 O s 35 -2.861050 2 C s
# 68 -2.747190 3 C s 56 -2.504509 2 C dyy
# 43 2.407015 2 C s 58 -2.049601 2 C dzz
# 104 1.839671 4 Cl py 234 -1.830724 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.529136D+00
# MO Center= 1.4D-01, 1.4D+00, 9.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.036224 2 C s 14 -2.193817 1 C s
# 114 -1.460418 4 Cl dxy 138 -1.295017 5 O s
# 120 1.288363 4 Cl dxy 45 1.182592 2 C py
# 215 -1.128717 10 H s 40 -1.098595 2 C px
# 73 1.097214 3 C px 214 0.982402 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.604101D+00
# MO Center= 1.2D-01, 1.4D+00, 8.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.026428 2 C s 138 -2.436764 5 O s
# 10 -2.052356 1 C s 35 -1.991205 2 C s
# 41 1.938484 2 C py 163 1.815895 6 O s
# 43 1.779531 2 C s 56 -1.683486 2 C dyy
# 68 -1.646679 3 C s 123 -1.491864 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.639707D+00
# MO Center= 1.7D-01, -7.6D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.287650 1 C s 43 -5.399334 2 C s
# 10 3.237915 1 C s 93 2.435389 4 Cl s
# 167 -2.436903 6 O s 184 2.016113 7 H s
# 163 1.989517 6 O s 45 -1.753206 2 C py
# 11 -1.594916 1 C px 194 -1.536401 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.693422D+00
# MO Center= -8.8D-02, 7.6D-01, 4.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.291846 4 Cl s 68 -4.902137 3 C s
# 43 -3.898784 2 C s 39 3.255728 2 C s
# 138 2.231609 5 O s 134 -1.923019 5 O s
# 119 -1.706009 4 Cl dxx 124 -1.685354 4 Cl dzz
# 14 1.626048 1 C s 70 -1.534906 3 C py
#
# Vector 168 Occ=0.000000D+00 E= 2.710800D+00
# MO Center= -5.1D-01, -2.1D-01, 5.0D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.793230 2 C s 72 -9.583367 3 C s
# 14 -7.729135 1 C s 39 -5.844200 2 C s
# 45 3.242674 2 C py 134 2.173375 5 O s
# 138 -2.038921 5 O s 224 -1.802786 11 H s
# 93 1.639450 4 Cl s 10 1.568904 1 C s
#
# Vector 169 Occ=0.000000D+00 E= 2.777309D+00
# MO Center= 4.9D-01, -3.3D-01, 6.8D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.793423 3 C s 214 3.282214 10 H s
# 204 -2.788568 9 H s 68 -2.714473 3 C s
# 138 -2.249178 5 O s 109 -2.007696 4 Cl s
# 41 -1.670480 2 C py 10 1.620464 1 C s
# 42 1.491667 2 C pz 69 -1.492788 3 C px
#
# Vector 170 Occ=0.000000D+00 E= 2.806420D+00
# MO Center= 1.5D-01, -1.2D-01, 5.6D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.778009 11 H s 69 2.307223 3 C px
# 194 -1.801646 8 H s 71 -1.608673 3 C pz
# 214 -1.611699 10 H s 163 -1.536252 6 O s
# 39 1.434797 2 C s 14 -1.365142 1 C s
# 134 -1.239684 5 O s 244 -1.205134 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.852420D+00
# MO Center= 8.4D-01, -5.8D-01, -5.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.696216 1 C s 184 3.951758 7 H s
# 43 -3.338734 2 C s 68 2.514641 3 C s
# 41 -2.094842 2 C py 11 -2.056640 1 C px
# 10 -1.759113 1 C s 204 -1.429885 9 H s
# 194 1.331886 8 H s 39 -1.324081 2 C s
#
# Vector 172 Occ=0.000000D+00 E= 2.920639D+00
# MO Center= 6.6D-02, -3.1D-01, -4.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.790241 2 C s 35 -2.425108 2 C s
# 194 -2.300928 8 H s 224 -2.142452 11 H s
# 134 -2.113220 5 O s 184 1.943955 7 H s
# 72 -1.919652 3 C s 244 -1.698125 13 H s
# 56 -1.514714 2 C dyy 58 -1.499555 2 C dzz
#
# Vector 173 Occ=0.000000D+00 E= 3.014378D+00
# MO Center= 2.7D-01, -8.6D-01, 2.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.570759 9 H s 41 3.847552 2 C py
# 14 3.693035 1 C s 134 -2.382268 5 O s
# 43 -2.334491 2 C s 72 1.671714 3 C s
# 56 -1.515294 2 C dyy 10 -1.395485 1 C s
# 39 1.296299 2 C s 184 1.255154 7 H s
#
# Vector 174 Occ=0.000000D+00 E= 3.052284D+00
# MO Center= 4.1D-01, -3.6D-01, 1.9D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.388694 2 C s 194 -3.460396 8 H s
# 68 -3.068003 3 C s 14 -2.987291 1 C s
# 10 2.902453 1 C s 72 -2.688028 3 C s
# 214 2.675075 10 H s 163 -2.252379 6 O s
# 167 2.114567 6 O s 204 1.891638 9 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.138778D+00
# MO Center= 2.3D-01, -7.1D-01, 1.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.437776 1 C s 204 -3.245856 9 H s
# 224 -3.136530 11 H s 41 -2.643102 2 C py
# 68 2.582011 3 C s 167 -2.292164 6 O s
# 14 2.214198 1 C s 72 -2.162989 3 C s
# 43 1.823475 2 C s 138 -1.656746 5 O s
#
# Vector 176 Occ=0.000000D+00 E= 3.192850D+00
# MO Center= 4.3D-02, -3.7D-01, 5.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.686616 5 O s 43 2.649111 2 C s
# 214 -2.538120 10 H s 138 -2.377133 5 O s
# 10 1.598486 1 C s 69 1.423355 3 C px
# 151 -1.401459 5 O dyy 72 -1.365548 3 C s
# 68 1.239030 3 C s 153 -1.242742 5 O dzz
#
# Vector 177 Occ=0.000000D+00 E= 3.199477D+00
# MO Center= 4.6D-01, -8.1D-01, -8.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.286671 1 C s 43 -5.918856 2 C s
# 163 5.622641 6 O s 39 3.580659 2 C s
# 167 -3.506912 6 O s 68 -2.650807 3 C s
# 177 -1.777359 6 O dxx 194 -1.686791 8 H s
# 180 -1.618067 6 O dyy 10 -1.549810 1 C s
#
# Vector 178 Occ=0.000000D+00 E= 3.272849D+00
# MO Center= 3.6D-01, -7.0D-01, -7.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.363643 2 C s 163 -5.332680 6 O s
# 14 -4.664392 1 C s 167 3.213876 6 O s
# 72 -2.674741 3 C s 214 -1.513320 10 H s
# 177 1.426811 6 O dxx 244 1.401765 13 H s
# 204 -1.325537 9 H s 194 -1.215033 8 H s
#
# Vector 179 Occ=0.000000D+00 E= 3.305275D+00
# MO Center= -5.4D-01, -5.3D-01, -1.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.973511 5 O s 138 -5.084235 5 O s
# 43 4.996145 2 C s 151 -2.137668 5 O dyy
# 10 -2.083661 1 C s 153 -2.046712 5 O dzz
# 184 1.985410 7 H s 148 -1.971865 5 O dxx
# 14 -1.891281 1 C s 163 1.781654 6 O s
#
# Vector 180 Occ=0.000000D+00 E= 3.349802D+00
# MO Center= 5.1D-01, 3.0D-02, 5.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.561176 2 C pz 68 -2.516563 3 C s
# 70 2.425484 3 C py 41 1.875838 2 C py
# 10 1.755565 1 C s 86 -1.645156 3 C dyz
# 39 1.619182 2 C s 71 1.568550 3 C pz
# 66 1.515766 3 C py 104 1.434530 4 Cl py
#
# Vector 181 Occ=0.000000D+00 E= 3.365008D+00
# MO Center= 3.8D-01, -2.0D-01, 4.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.255401 6 O s 10 -3.645080 1 C s
# 68 -3.140984 3 C s 72 -2.668981 3 C s
# 214 -2.637927 10 H s 64 2.260065 3 C s
# 224 -2.156002 11 H s 82 2.048218 3 C dxx
# 138 1.839847 5 O s 194 1.822877 8 H s
#
# Vector 182 Occ=0.000000D+00 E= 3.406168D+00
# MO Center= 3.8D-01, -4.3D-01, -1.0D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.271734 1 C s 43 -3.042733 2 C s
# 163 2.985463 6 O s 13 2.672484 1 C pz
# 68 -2.546979 3 C s 14 2.318762 1 C s
# 64 2.287139 3 C s 39 -2.169535 2 C s
# 42 1.899483 2 C pz 72 1.857146 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.457138D+00
# MO Center= 3.9D-01, -3.7D-01, 2.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.039167 2 C s 163 -4.357851 6 O s
# 14 -3.230496 1 C s 39 -1.982327 2 C s
# 134 1.990691 5 O s 72 -1.858396 3 C s
# 184 1.862878 7 H s 138 -1.500538 5 O s
# 10 1.347064 1 C s 28 1.281351 1 C dyz
#
# Vector 184 Occ=0.000000D+00 E= 3.484490D+00
# MO Center= 1.3D-01, -6.0D-01, 2.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.402543 5 O s 43 -3.935780 2 C s
# 163 3.506018 6 O s 14 3.030087 1 C s
# 40 2.686525 2 C px 135 1.838374 5 O px
# 36 1.722354 2 C px 72 1.691137 3 C s
# 39 -1.652017 2 C s 214 1.406067 10 H s
#
# Vector 185 Occ=0.000000D+00 E= 3.497775D+00
# MO Center= 3.3D-01, -2.0D-01, 8.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.165365 5 O s 39 -1.443169 2 C s
# 138 -1.275515 5 O s 163 -1.278005 6 O s
# 84 -1.229102 3 C dxz 86 1.231723 3 C dyz
# 214 1.032154 10 H s 72 0.964973 3 C s
# 80 -0.962942 3 C dyz 135 0.945238 5 O px
#
# Vector 186 Occ=0.000000D+00 E= 3.514177D+00
# MO Center= 4.3D-01, -3.8D-01, -9.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.412220 2 C s 72 -3.683358 3 C s
# 224 -2.655066 11 H s 68 2.582354 3 C s
# 134 -2.326747 5 O s 42 -1.870321 2 C pz
# 10 -1.704054 1 C s 41 -1.599372 2 C py
# 25 -1.568115 1 C dxy 65 -1.486863 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.535658D+00
# MO Center= 3.7D-01, -3.3D-01, 3.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.013870 1 C s 72 -2.706137 3 C s
# 204 2.710842 9 H s 214 2.395470 10 H s
# 134 2.221264 5 O s 35 -2.050656 2 C s
# 138 -1.744649 5 O s 69 -1.567963 3 C px
# 64 -1.528914 3 C s 83 1.526198 3 C dxy
#
# Vector 188 Occ=0.000000D+00 E= 3.564245D+00
# MO Center= 4.1D-01, -5.4D-01, -3.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 3.042231 6 O s 14 2.785647 1 C s
# 39 -2.643631 2 C s 43 -2.471206 2 C s
# 68 2.258294 3 C s 194 2.247611 8 H s
# 13 2.194774 1 C pz 224 2.089660 11 H s
# 184 -2.038686 7 H s 71 -2.020807 3 C pz
#
# Vector 189 Occ=0.000000D+00 E= 3.600386D+00
# MO Center= 5.0D-01, -4.4D-01, -2.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.821994 3 C s 194 2.764355 8 H s
# 12 -2.155497 1 C py 39 1.951972 2 C s
# 41 1.928764 2 C py 8 -1.715198 1 C py
# 109 -1.528052 4 Cl s 11 1.351190 1 C px
# 54 1.311248 2 C dxy 204 1.297438 9 H s
#
# Vector 190 Occ=0.000000D+00 E= 3.623737D+00
# MO Center= 3.1D-01, -4.7D-01, 5.5D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.439551 2 C dxz 10 2.223712 1 C s
# 39 -2.139975 2 C s 42 1.852266 2 C pz
# 214 1.848774 10 H s 68 -1.733673 3 C s
# 163 -1.490575 6 O s 69 -1.439371 3 C px
# 71 1.392507 3 C pz 83 1.337015 3 C dxy
#
# Vector 191 Occ=0.000000D+00 E= 3.638433D+00
# MO Center= 3.0D-01, -6.2D-01, -3.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.225235 2 C s 10 6.934320 1 C s
# 43 -4.732878 2 C s 14 3.907246 1 C s
# 6 -3.302514 1 C s 194 2.690404 8 H s
# 41 -2.672893 2 C py 167 -2.607008 6 O s
# 57 -2.532495 2 C dyz 68 2.522886 3 C s
#
# Vector 192 Occ=0.000000D+00 E= 3.673606D+00
# MO Center= 3.1D-01, -7.7D-01, -6.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.165385 1 C s 55 -2.077393 2 C dxz
# 7 1.721916 1 C px 184 -1.638521 7 H s
# 29 -1.459376 1 C dzz 72 -1.380484 3 C s
# 40 1.353280 2 C px 163 1.291702 6 O s
# 13 -1.235317 1 C pz 138 1.102762 5 O s
#
# Vector 193 Occ=0.000000D+00 E= 3.675799D+00
# MO Center= 2.4D-01, -6.1D-01, -3.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.441878 5 O s 43 2.002082 2 C s
# 58 1.934954 2 C dzz 68 -1.632013 3 C s
# 26 1.586640 1 C dxz 42 -1.522499 2 C pz
# 54 -1.494668 2 C dxy 28 1.319637 1 C dyz
# 10 -1.269552 1 C s 39 1.173042 2 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.683827D+00
# MO Center= 4.3D-01, -4.6D-01, 5.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.909831 3 C s 14 2.834305 1 C s
# 57 -1.817900 2 C dyz 43 -1.708446 2 C s
# 39 -1.628911 2 C s 224 -1.488454 11 H s
# 72 -1.338142 3 C s 25 1.318591 1 C dxy
# 71 -1.229719 3 C pz 184 1.198865 7 H s
#
# Vector 195 Occ=0.000000D+00 E= 3.706697D+00
# MO Center= 1.7D-01, -6.2D-01, 1.0D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.231275 10 H s 57 2.058327 2 C dyz
# 194 1.943311 8 H s 43 1.835269 2 C s
# 84 -1.797289 3 C dxz 54 -1.766054 2 C dxy
# 224 -1.741196 11 H s 65 -1.471831 3 C px
# 28 1.392466 1 C dyz 14 -1.213122 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.746931D+00
# MO Center= 1.6D-01, -5.3D-01, -7.1D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 -3.947472 9 H s 56 3.777515 2 C dyy
# 134 3.445779 5 O s 39 -3.423673 2 C s
# 184 -2.913991 7 H s 35 2.579840 2 C s
# 24 2.147314 1 C dxx 40 1.753040 2 C px
# 7 1.656477 1 C px 6 1.551548 1 C s
#
# Vector 197 Occ=0.000000D+00 E= 3.821434D+00
# MO Center= -1.1D-01, -4.1D-01, -6.8D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.695033 2 C s 58 -1.865060 2 C dzz
# 14 1.612953 1 C s 25 1.446367 1 C dxy
# 83 1.416293 3 C dxy 214 1.406135 10 H s
# 65 -1.325924 3 C px 35 -1.265451 2 C s
# 40 -1.200321 2 C px 224 -1.194841 11 H s
#
# Vector 198 Occ=0.000000D+00 E= 3.863870D+00
# MO Center= -4.7D-01, -1.5D+00, -1.5D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.620840 2 C s 39 3.931411 2 C s
# 14 -2.843737 1 C s 10 -1.847439 1 C s
# 42 -1.279062 2 C pz 109 -1.199181 4 Cl s
# 17 -1.052821 1 C pz 54 -1.031984 2 C dxy
# 248 -0.931894 13 H py 35 -0.838573 2 C s
#
# Vector 199 Occ=0.000000D+00 E= 3.887793D+00
# MO Center= -3.7D-01, -2.6D-01, 2.2D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.518090 1 C s 68 -2.430642 3 C s
# 72 -2.346127 3 C s 10 1.493615 1 C s
# 64 1.172369 3 C s 54 -1.109013 2 C dxy
# 43 1.059631 2 C s 57 -1.005188 2 C dyz
# 204 -0.956785 9 H s 46 0.939441 2 C pz
#
# Vector 200 Occ=0.000000D+00 E= 3.914248D+00
# MO Center= 2.1D-01, -3.2D-01, 5.7D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.875535 2 C s 72 -2.450679 3 C s
# 39 2.218206 2 C s 14 -1.971095 1 C s
# 134 -1.735985 5 O s 68 -1.712901 3 C s
# 205 -0.897040 9 H s 58 -0.811934 2 C dzz
# 69 0.809858 3 C px 12 -0.756537 1 C py
#
# Vector 201 Occ=0.000000D+00 E= 3.957571D+00
# MO Center= 5.2D-01, -2.3D-01, 1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.522558 2 C s 72 -2.096318 3 C s
# 14 -1.877640 1 C s 39 1.527595 2 C s
# 69 -1.424545 3 C px 138 -1.155157 5 O s
# 41 -1.109980 2 C py 205 -0.981429 9 H s
# 215 0.928196 10 H s 204 -0.903860 9 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.992636D+00
# MO Center= 7.5D-01, -3.2D-01, -6.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.253506 2 C s 72 -2.031629 3 C s
# 39 1.294652 2 C s 163 0.942404 6 O s
# 45 0.909489 2 C py 93 -0.795926 4 Cl s
# 188 0.787402 7 H py 191 -0.784658 7 H py
# 25 0.770349 1 C dxy 195 -0.735584 8 H s
#
# Vector 203 Occ=0.000000D+00 E= 4.026092D+00
# MO Center= 7.7D-01, -5.1D-01, -1.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.784300 2 C s 204 -1.114290 9 H s
# 72 -1.047286 3 C s 41 -1.039983 2 C py
# 205 -0.862939 9 H s 10 0.761750 1 C s
# 13 0.747066 1 C pz 163 -0.733774 6 O s
# 14 -0.716950 1 C s 192 -0.705218 7 H pz
#
# Vector 204 Occ=0.000000D+00 E= 4.046988D+00
# MO Center= -1.2D-01, -5.1D-01, 3.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.488026 2 C s 72 -3.744898 3 C s
# 134 -2.349006 5 O s 14 -2.041344 1 C s
# 40 -1.996300 2 C px 10 1.705541 1 C s
# 41 -1.564312 2 C py 135 -1.175263 5 O px
# 204 -1.166739 9 H s 71 -1.087785 3 C pz
#
# Vector 205 Occ=0.000000D+00 E= 4.075970D+00
# MO Center= 1.6D-01, -7.5D-01, 2.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.053694 3 C s 43 -3.263869 2 C s
# 10 2.148984 1 C s 39 -2.146167 2 C s
# 42 1.600415 2 C pz 11 -1.406898 1 C px
# 109 -1.168936 4 Cl s 184 1.036951 7 H s
# 224 -0.953175 11 H s 138 -0.812478 5 O s
#
# Vector 206 Occ=0.000000D+00 E= 4.102943D+00
# MO Center= 9.7D-02, -5.5D-01, -1.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.921204 1 C s 43 -1.819819 2 C s
# 39 -1.723130 2 C s 68 1.695856 3 C s
# 72 1.380738 3 C s 167 -0.965527 6 O s
# 10 0.885516 1 C s 70 -0.843724 3 C py
# 224 -0.834518 11 H s 36 0.826551 2 C px
#
# Vector 207 Occ=0.000000D+00 E= 4.127555D+00
# MO Center= -3.0D-02, -9.0D-01, -1.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.075320 1 C s 10 1.898228 1 C s
# 72 -1.774820 3 C s 184 1.302706 7 H s
# 39 -1.167770 2 C s 204 -1.102787 9 H s
# 46 1.076632 2 C pz 12 1.063403 1 C py
# 194 -1.053165 8 H s 41 -0.911715 2 C py
#
# Vector 208 Occ=0.000000D+00 E= 4.164673D+00
# MO Center= 4.5D-01, -3.4D-01, 6.4D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.991317 3 C s 39 -2.169135 2 C s
# 71 -1.866644 3 C pz 134 1.630453 5 O s
# 64 -1.358193 3 C s 72 -1.357390 3 C s
# 93 -1.360847 4 Cl s 14 1.166980 1 C s
# 82 -1.110049 3 C dxx 163 -1.013907 6 O s
#
# Vector 209 Occ=0.000000D+00 E= 4.204566D+00
# MO Center= -2.8D-01, -6.1D-01, -5.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.514690 1 C s 43 -2.004111 2 C s
# 235 1.766481 12 H s 68 1.664313 3 C s
# 41 -1.564059 2 C py 39 -1.394591 2 C s
# 204 -1.353354 9 H s 10 1.308635 1 C s
# 46 1.006639 2 C pz 136 0.897905 5 O py
#
# Vector 210 Occ=0.000000D+00 E= 4.207641D+00
# MO Center= 5.6D-01, -4.8D-01, -1.2D+00, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.463209 1 C s 39 -2.166916 2 C s
# 163 -1.931215 6 O s 11 -1.854363 1 C px
# 12 -1.849030 1 C py 68 1.675567 3 C s
# 72 1.348117 3 C s 13 -1.269015 1 C pz
# 42 1.077062 2 C pz 167 -1.080311 6 O s
#
# Vector 211 Occ=0.000000D+00 E= 4.231673D+00
# MO Center= 4.5D-01, -3.4D-01, 6.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.864242 3 C s 14 -2.282397 1 C s
# 68 2.170850 3 C s 39 -1.711767 2 C s
# 42 1.443919 2 C pz 10 -1.358176 1 C s
# 163 1.248961 6 O s 204 -1.068013 9 H s
# 40 1.023645 2 C px 109 -1.019289 4 Cl s
#
# Vector 212 Occ=0.000000D+00 E= 4.247766D+00
# MO Center= -1.6D-01, -1.2D+00, -1.4D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.687778 3 C s 245 1.887528 13 H s
# 163 -1.608485 6 O s 109 -1.515776 4 Cl s
# 14 -1.459815 1 C s 43 -1.296822 2 C s
# 12 -1.254407 1 C py 68 1.222035 3 C s
# 235 1.169576 12 H s 41 0.973509 2 C py
#
# Vector 213 Occ=0.000000D+00 E= 4.288008D+00
# MO Center= -5.9D-01, -8.4D-01, -1.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.443160 2 C s 14 -2.777566 1 C s
# 134 2.729942 5 O s 72 -2.229749 3 C s
# 40 1.502407 2 C px 235 -1.488335 12 H s
# 93 -1.097306 4 Cl s 151 -1.030420 5 O dyy
# 238 -0.852091 12 H py 39 -0.804102 2 C s
#
# Vector 214 Occ=0.000000D+00 E= 4.300179D+00
# MO Center= -1.3D-01, 2.1D-02, -5.3D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.987559 2 C s 43 4.065896 2 C s
# 41 3.573706 2 C py 35 -2.689772 2 C s
# 204 2.433515 9 H s 56 -2.207164 2 C dyy
# 134 -2.213811 5 O s 45 1.871570 2 C py
# 68 -1.715768 3 C s 14 -1.472196 1 C s
#
# Vector 215 Occ=0.000000D+00 E= 4.351497D+00
# MO Center= 8.0D-02, -1.1D+00, -3.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.393933 3 C s 14 -1.928034 1 C s
# 68 1.828002 3 C s 42 -1.716679 2 C pz
# 184 1.532213 7 H s 39 1.508854 2 C s
# 38 1.097546 2 C pz 6 -1.023034 1 C s
# 235 -0.961127 12 H s 41 -0.945013 2 C py
#
# Vector 216 Occ=0.000000D+00 E= 4.575026D+00
# MO Center= 1.8D-01, 1.5D+00, 8.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.672694 4 Cl s 92 6.142614 4 Cl s
# 119 -4.349056 4 Cl dxx 124 -4.326894 4 Cl dzz
# 122 -4.301954 4 Cl dyy 109 -4.062129 4 Cl s
# 91 -3.572916 4 Cl s 72 3.192987 3 C s
# 113 -3.044611 4 Cl dxx 118 -3.053419 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.609955D+00
# MO Center= 5.0D-01, -2.1D-01, 3.7D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 4.457583 4 Cl s 72 -2.792964 3 C s
# 92 2.147829 4 Cl s 68 -2.124818 3 C s
# 43 -2.022613 2 C s 124 -1.677657 4 Cl dzz
# 119 -1.610992 4 Cl dxx 122 -1.470748 4 Cl dyy
# 91 -1.299985 4 Cl s 205 1.282170 9 H s
#
# Vector 218 Occ=0.000000D+00 E= 4.802385D+00
# MO Center= 5.9D-01, -3.6D-01, 3.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.640237 3 C s 14 -2.319212 1 C s
# 43 -1.522724 2 C s 38 -1.490259 2 C pz
# 109 -1.490802 4 Cl s 42 -1.086531 2 C pz
# 67 -0.934341 3 C pz 6 -0.921132 1 C s
# 215 -0.916789 10 H s 9 -0.857688 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.957342D+00
# MO Center= 1.6D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.915639 2 C s 72 -3.178119 3 C s
# 39 -1.639438 2 C s 14 -1.586697 1 C s
# 205 -1.400876 9 H s 37 1.235460 2 C py
# 68 1.121310 3 C s 206 -1.084409 9 H s
# 109 1.036031 4 Cl s 208 1.025919 9 H py
#
# Vector 220 Occ=0.000000D+00 E= 5.038336D+00
# MO Center= 4.4D-01, -2.6D-01, 4.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.155941 2 C s 10 -0.980358 1 C s
# 65 0.934802 3 C px 43 -0.876781 2 C s
# 184 0.801612 7 H s 224 0.783018 11 H s
# 78 0.671415 3 C dxz 217 0.642485 10 H px
# 229 -0.639238 11 H pz 7 -0.628478 1 C px
#
# Vector 221 Occ=0.000000D+00 E= 5.088409D+00
# MO Center= 4.2D-01, -1.1D+00, -1.4D+00, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.739278 2 C s 14 -1.045158 1 C s
# 72 -1.023481 3 C s 161 -0.916020 6 O py
# 134 -0.898684 5 O s 162 0.800498 6 O pz
# 17 -0.756350 1 C pz 157 0.736427 6 O py
# 109 -0.730035 4 Cl s 196 -0.722881 8 H s
#
# Vector 222 Occ=0.000000D+00 E= 5.130915D+00
# MO Center= 5.9D-01, -7.8D-01, -6.9D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.113798 2 C s 196 1.054277 8 H s
# 15 0.985371 1 C px 72 0.976831 3 C s
# 14 -0.944986 1 C s 65 -0.915043 3 C px
# 46 -0.900558 2 C pz 16 -0.842901 1 C py
# 44 -0.841678 2 C px 7 -0.826137 1 C px
#
# Vector 223 Occ=0.000000D+00 E= 5.194237D+00
# MO Center= -1.1D+00, -7.0D-01, -9.4D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 -1.529787 5 O pz 68 1.505607 3 C s
# 14 1.353010 1 C s 46 1.334783 2 C pz
# 129 1.161083 5 O pz 137 1.143215 5 O pz
# 42 -1.006211 2 C pz 10 -0.975953 1 C s
# 109 -0.893530 4 Cl s 45 0.828899 2 C py
#
# Vector 224 Occ=0.000000D+00 E= 5.582854D+00
# MO Center= -1.1D+00, -7.2D-01, 1.3D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.854114 2 C s 134 -1.582901 5 O s
# 131 1.539210 5 O px 10 -1.424172 1 C s
# 35 -1.300750 2 C s 53 -1.172185 2 C dxx
# 127 -1.054935 5 O px 72 0.995432 3 C s
# 68 -0.960266 3 C s 36 0.935184 2 C px
#
# Vector 225 Occ=0.000000D+00 E= 5.613153D+00
# MO Center= 2.3D-01, -1.4D+00, -1.8D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.974990 1 C s 162 1.329898 6 O pz
# 161 0.994708 6 O py 8 0.942678 1 C py
# 158 -0.912588 6 O pz 138 -0.892108 5 O s
# 6 -0.822969 1 C s 57 0.824690 2 C dyz
# 25 -0.818663 1 C dxy 177 0.727859 6 O dxx
#
# Vector 226 Occ=0.000000D+00 E= 5.989022D+00
# MO Center= -5.7D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.060830 2 C s 72 -2.180964 3 C s
# 160 -1.447932 6 O px 39 -1.324738 2 C s
# 132 -1.184172 5 O py 244 -1.182703 13 H s
# 41 -1.161272 2 C py 204 -0.991151 9 H s
# 45 0.978513 2 C py 151 -0.952096 5 O dyy
#
# Vector 227 Occ=0.000000D+00 E= 6.012616D+00
# MO Center= -7.9D-01, -9.9D-01, -8.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.432565 2 C s 234 -1.418493 12 H s
# 132 1.368311 5 O py 160 -1.286205 6 O px
# 244 -1.248051 13 H s 56 -1.111456 2 C dyy
# 14 0.967825 1 C s 151 0.913912 5 O dyy
# 177 0.872486 6 O dxx 204 0.860559 9 H s
#
# Vector 228 Occ=0.000000D+00 E= 6.918491D+00
# MO Center= -5.2D-01, -1.2D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.757048 2 C s 14 -2.192988 1 C s
# 146 1.268971 5 O dyz 10 -1.221794 1 C s
# 172 -1.094261 6 O dxy 173 0.810530 6 O dxz
# 152 -0.794285 5 O dyz 41 0.693721 2 C py
# 45 0.686566 2 C py 72 -0.672295 3 C s
#
# Vector 229 Occ=0.000000D+00 E= 6.954396D+00
# MO Center= -6.9D-01, -1.1D+00, -9.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.420482 5 O dyz 43 1.367273 2 C s
# 72 -1.239296 3 C s 39 1.136401 2 C s
# 172 1.006209 6 O dxy 152 -0.916452 5 O dyz
# 10 -0.788621 1 C s 173 -0.790247 6 O dxz
# 178 -0.639609 6 O dxy 57 0.522628 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033479D+00
# MO Center= -6.1D-01, -1.2D+00, -1.0D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.384589 3 C s 10 -1.238810 1 C s
# 144 1.210337 5 O dxz 150 -0.864396 5 O dxz
# 43 -0.726462 2 C s 174 -0.626160 6 O dyy
# 134 -0.620253 5 O s 176 0.620141 6 O dzz
# 55 -0.588832 2 C dxz 143 0.563134 5 O dxy
#
# Vector 231 Occ=0.000000D+00 E= 7.049565D+00
# MO Center= -5.0D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 144 -1.113468 5 O dxz 10 1.025714 1 C s
# 134 -0.939093 5 O s 14 0.885444 1 C s
# 42 -0.865435 2 C pz 150 0.790347 5 O dxz
# 173 0.637771 6 O dxz 174 -0.615100 6 O dyy
# 176 0.607367 6 O dzz 72 -0.592430 3 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.125831D+00
# MO Center= -1.1D+00, -8.8D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.932946 2 C s 134 1.640761 5 O s
# 143 -1.443055 5 O dxy 234 -1.244291 12 H s
# 43 -1.220237 2 C s 10 -1.177165 1 C s
# 136 1.157784 5 O py 149 1.104097 5 O dxy
# 35 -0.955165 2 C s 54 0.865839 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.180168D+00
# MO Center= -3.6D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.941355 1 C s 163 -1.834829 6 O s
# 43 -1.796325 2 C s 173 -1.269082 6 O dxz
# 144 -1.107866 5 O dxz 179 0.987285 6 O dxz
# 244 0.920881 13 H s 150 0.861380 5 O dxz
# 164 0.863329 6 O px 175 0.786280 6 O dyz
#
# Vector 234 Occ=0.000000D+00 E= 7.271880D+00
# MO Center= 1.5D-01, -1.6D+00, -2.0D+00, r^2= 7.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.454802 6 O s 43 -1.913219 2 C s
# 175 -1.559816 6 O dyz 181 1.438468 6 O dyz
# 6 -1.262481 1 C s 244 -1.237773 13 H s
# 166 1.181221 6 O pz 10 -1.166941 1 C s
# 165 1.023809 6 O py 134 0.993340 5 O s
#
# Vector 235 Occ=0.000000D+00 E= 7.299588D+00
# MO Center= -1.2D+00, -8.4D-01, -2.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.412517 5 O s 43 -2.233068 2 C s
# 135 1.417205 5 O px 234 -1.312159 12 H s
# 40 1.299373 2 C px 35 -1.232779 2 C s
# 153 -1.112669 5 O dzz 143 1.065318 5 O dxy
# 138 0.967330 5 O s 149 -0.920265 5 O dxy
#
# Vector 236 Occ=0.000000D+00 E= 7.488605D+00
# MO Center= -1.1D+00, -9.4D-01, -4.5D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.338462 2 C s 234 -1.695851 12 H s
# 138 -1.687309 5 O s 135 -1.391299 5 O px
# 39 1.383243 2 C s 136 1.278639 5 O py
# 40 -1.095616 2 C px 151 1.051360 5 O dyy
# 10 0.992738 1 C s 145 -0.965011 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.494739D+00
# MO Center= -1.4D-01, -1.4D+00, -1.6D+00, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.503155 2 C s 244 1.866626 13 H s
# 14 -1.561578 1 C s 164 1.548630 6 O px
# 72 -1.199727 3 C s 45 0.994014 2 C py
# 171 0.988490 6 O dxx 177 -0.966171 6 O dxx
# 163 -0.948305 6 O s 234 -0.931752 12 H s
#
# Vector 238 Occ=0.000000D+00 E= 8.758278D+00
# MO Center= 4.8D-01, 7.3D-02, 1.2D+00, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.136215 3 C s 64 6.021117 3 C s
# 76 -3.139792 3 C dxx 79 -3.131981 3 C dyy
# 81 -3.126149 3 C dzz 82 -2.758038 3 C dxx
# 87 -2.744691 3 C dzz 85 -2.701557 3 C dyy
# 10 -2.018817 1 C s 72 1.938929 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.841353D+00
# MO Center= 1.2D-01, -7.7D-01, -7.3D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.734636 2 C s 10 -5.683308 1 C s
# 35 4.595066 2 C s 56 -3.019071 2 C dyy
# 53 -2.897219 2 C dxx 47 -2.808912 2 C dxx
# 50 -2.809901 2 C dyy 68 -2.793187 3 C s
# 52 -2.772509 2 C dzz 58 -2.721591 2 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.843878D+00
# MO Center= 5.0D-01, -6.6D-01, -8.0D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.066378 1 C s 6 5.225074 1 C s
# 39 4.998399 2 C s 43 -4.568261 2 C s
# 14 4.430979 1 C s 23 -2.807898 1 C dzz
# 18 -2.789100 1 C dxx 21 -2.793801 1 C dyy
# 24 -2.613594 1 C dxx 35 2.600328 2 C s
#
# Vector 241 Occ=0.000000D+00 E= 1.434133D+01
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 3.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.379268 4 Cl s 92 4.866008 4 Cl s
# 90 -3.142743 4 Cl s 113 -2.638175 4 Cl dxx
# 116 -2.645665 4 Cl dyy 118 -2.637832 4 Cl dzz
# 119 -2.116929 4 Cl dxx 124 -2.117603 4 Cl dzz
# 122 -2.083518 4 Cl dyy 109 -1.652100 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776739D+01
# MO Center= 2.2D-01, -1.6D+00, -2.1D+00, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.722113 6 O s 163 6.218773 6 O s
# 43 -5.426223 2 C s 14 5.189662 1 C s
# 174 -3.314677 6 O dyy 171 -3.296266 6 O dxx
# 176 -3.312627 6 O dzz 167 -3.144074 6 O s
# 182 -2.727556 6 O dzz 180 -2.713699 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781905D+01
# MO Center= -1.5D+00, -7.5D-01, 1.1D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.643981 5 O s 134 6.582672 5 O s
# 43 5.533381 2 C s 138 -3.886947 5 O s
# 142 -3.312346 5 O dxx 147 -3.321782 5 O dzz
# 145 -3.304726 5 O dyy 148 -2.803238 5 O dxx
# 153 -2.782224 5 O dzz 151 -2.758450 5 O dyy
#
# Vector 244 Occ=0.000000D+00 E= 2.601932D+01
# MO Center= 1.4D-01, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.238077 4 Cl px 94 3.212796 4 Cl px
# 100 -2.314120 4 Cl px 103 1.271221 4 Cl px
# 99 -1.164968 4 Cl pz 96 -1.155873 4 Cl pz
# 102 0.832747 4 Cl pz 106 -0.617565 4 Cl px
# 105 -0.459159 4 Cl pz 196 -0.423407 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.615652D+01
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.353029 2 C s 99 -3.262627 4 Cl pz
# 96 -3.241139 4 Cl pz 102 2.354664 4 Cl pz
# 72 -2.090503 3 C s 39 -1.964195 2 C s
# 14 -1.677368 1 C s 105 -1.330906 4 Cl pz
# 97 -1.134926 4 Cl px 94 -1.127512 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.719212D+01
# MO Center= 1.4D-01, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.540182 4 Cl py 98 3.529576 4 Cl py
# 101 -2.770002 4 Cl py 104 2.041385 4 Cl py
# 39 1.863609 2 C s 68 1.632805 3 C s
# 93 -1.137908 4 Cl s 70 0.919468 3 C py
# 92 0.779379 4 Cl s 10 -0.697261 1 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.505227D+01
# MO Center= 4.1D-01, -3.4D-02, 1.1D+00, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.633143 3 C s 64 5.166052 3 C s
# 39 4.543583 2 C s 60 -4.200437 3 C s
# 43 -3.581083 2 C s 14 3.004769 1 C s
# 85 -2.861196 3 C dyy 87 -2.704647 3 C dzz
# 82 -2.681080 3 C dxx 79 -2.597255 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550364D+01
# MO Center= 5.0D-01, -6.2D-01, -6.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.280884 1 C s 39 6.773157 2 C s
# 6 4.656312 1 C s 2 -3.837717 1 C s
# 68 -3.819610 3 C s 14 3.589637 1 C s
# 43 -3.257362 2 C s 24 -2.647943 1 C dxx
# 29 -2.649448 1 C dzz 27 -2.469858 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587050D+01
# MO Center= 2.0D-01, -7.1D-01, -1.3D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.537397 2 C s 10 -7.147553 1 C s
# 68 -3.873062 3 C s 35 3.759710 2 C s
# 31 -3.729446 2 C s 56 -2.993627 2 C dyy
# 53 -2.869150 2 C dxx 58 -2.801699 2 C dzz
# 2 2.459226 1 C s 50 -2.311682 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731286D+01
# MO Center= 1.2D-01, -1.6D+00, -2.0D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.990200 6 O s 159 5.184545 6 O s
# 14 5.129643 1 C s 43 -4.841183 2 C s
# 155 -4.212971 6 O s 167 -3.307624 6 O s
# 154 2.628027 6 O s 180 -2.394810 6 O dyy
# 182 -2.402863 6 O dzz 177 -2.373085 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771828D+01
# MO Center= -1.4D+00, -8.0D-01, -1.1D-01, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.163864 2 C s 134 6.526313 5 O s
# 130 5.148386 5 O s 126 -4.245322 5 O s
# 138 -4.253434 5 O s 14 -4.013065 1 C s
# 125 2.635073 5 O s 148 -2.528248 5 O dxx
# 151 -2.484737 5 O dyy 153 -2.490184 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211142D+02
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979123 4 Cl s 90 -1.766646 4 Cl s
# 88 -1.555299 4 Cl s 93 1.206770 4 Cl s
# 92 1.087829 4 Cl s 91 0.776206 4 Cl s
# 113 -0.623875 4 Cl dxx 116 -0.625291 4 Cl dyy
# 118 -0.623799 4 Cl dzz 119 -0.470269 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.00685957 y = 0.12067832 z = 0.04271939
#
# moments of inertia (a.u.)
# ------------------
# 1222.751651355598 -55.363842339665 15.281448739728
# -55.363842339665 726.068534003972 -447.015584900367
# 15.281448739728 -447.015584900367 866.815348489839
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.195909 -0.311224 -0.311224 0.818358
# 1 0 1 0 0.105685 -0.603410 -0.603410 1.312505
# 1 0 0 1 0.645117 -0.181815 -0.181815 1.008748
#
# 2 2 0 0 -32.021843 -70.227324 -70.227324 108.432804
# 2 1 1 0 -1.082289 -13.712703 -13.712703 26.343116
# 2 1 0 1 2.780230 4.227857 4.227857 -5.675484
# 2 0 2 0 -36.240684 -192.250046 -192.250046 348.259408
# 2 0 1 1 -3.901114 -114.506724 -114.506724 225.112335
# 2 0 0 2 -34.982964 -165.092262 -165.092262 295.201559
#
# Line search:
# step= 1.00 grad=-7.7D-04 hess= 2.9D-04 energy= -729.302212 mode=downhill
# new step= 1.32 predicted energy= -729.302243
#
# --------
# Step 2
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.65677982 -0.63785331 -1.16241653
# 2 C 6.0000 -0.03314627 -0.82056937 0.18524396
# 3 C 6.0000 0.46842436 0.10185217 1.28345545
# 4 Cl 17.0000 0.13681157 1.85834174 0.92830095
# 5 O 8.0000 -1.44956682 -0.73740536 0.02350296
# 6 O 8.0000 0.22248274 -1.62146760 -2.09272159
# 7 H 1.0000 1.73359346 -0.76303273 -1.05982458
# 8 H 1.0000 0.45655688 0.37024769 -1.53695282
# 9 H 1.0000 0.14616035 -1.84272662 0.52221113
# 10 H 1.0000 1.53963277 0.00395713 1.42396326
# 11 H 1.0000 -0.03839209 -0.11535190 2.21562945
# 12 H 1.0000 -1.69102794 0.19271291 -0.08183393
# 13 H 1.0000 -0.73592005 -1.70358731 -1.99829098
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.3954413562
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.8920921660 1.3674470673 1.0392849612
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 1083.4
# Time prior to 1st pass: 1083.4
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3022154190 -1.04D+03 9.42D-05 2.03D-04 1117.4
# d= 0,ls=0.0,diis 2 -729.3022431067 -2.77D-05 2.84D-05 9.32D-06 1150.9
# d= 0,ls=0.0,diis 3 -729.3022424257 6.81D-07 1.32D-05 1.80D-05 1184.5
# d= 0,ls=0.0,diis 4 -729.3022440834 -1.66D-06 3.49D-06 2.47D-07 1218.0
# d= 0,ls=0.0,diis 5 -729.3022441018 -1.84D-08 1.36D-06 4.22D-08 1251.5
#
#
# Total DFT energy = -729.302244101805
# One electron energy = -1616.058944810310
# Coulomb energy = 641.738130917418
# Exchange-Corr. energy = -64.376871565155
# Nuclear repulsion energy = 309.395441356242
#
# Numeric. integr. density = 57.999971215999
#
# Total iterative time = 168.2s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015603D+02
# MO Center= 1.4D-01, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915338D+01
# MO Center= -1.4D+00, -7.4D-01, 2.3D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552719 5 O s 126 0.463245 5 O s
# 134 0.037306 5 O s 43 0.033286 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913360D+01
# MO Center= 2.2D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552705 6 O s 155 0.463337 6 O s
# 43 -0.038679 2 C s 14 0.035138 1 C s
# 163 0.034576 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025335D+01
# MO Center= -1.5D-02, -7.9D-01, 2.3D-01, r^2= 1.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.554848 2 C s 31 0.444608 2 C s
# 59 0.108206 3 C s 39 0.087376 2 C s
# 60 0.086864 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025272D+01
# MO Center= 4.5D-01, 6.8D-02, 1.2D+00, r^2= 1.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.554780 3 C s 60 0.444832 3 C s
# 30 -0.108293 2 C s 31 -0.086703 2 C s
# 68 0.069071 3 C s 64 0.027874 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.022998D+01
# MO Center= 6.6D-01, -6.4D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565282 1 C s 2 0.453004 1 C s
# 10 0.071501 1 C s 6 0.028631 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.474433D+00
# MO Center= 1.4D-01, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612209 4 Cl s 90 0.500755 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.238702D+00
# MO Center= 1.4D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.190507 4 Cl py 98 0.321927 4 Cl py
# 96 -0.231637 4 Cl pz 94 -0.224727 4 Cl px
# 99 -0.062634 4 Cl pz 97 -0.060767 4 Cl px
# 101 0.051135 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.229400D+00
# MO Center= 1.4D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.899509 4 Cl px 96 0.781024 4 Cl pz
# 95 0.321772 4 Cl py 97 0.243157 4 Cl px
# 99 0.211130 4 Cl pz 98 0.086985 4 Cl py
# 100 0.038006 4 Cl px 102 0.032991 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228983D+00
# MO Center= 1.4D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.926814 4 Cl pz 94 -0.814253 4 Cl px
# 99 0.250536 4 Cl pz 97 -0.220107 4 Cl px
# 102 0.039121 4 Cl pz 100 -0.034375 4 Cl px
# 95 0.026633 4 Cl py
#
# Vector 11 Occ=2.000000D+00 E=-1.056865D+00
# MO Center= -9.5D-01, -7.4D-01, -2.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.452454 5 O s 134 0.300131 5 O s
# 159 0.194644 6 O s 35 0.161037 2 C s
# 126 -0.153284 5 O s 163 0.126637 6 O s
# 125 -0.099436 5 O s 6 0.090579 1 C s
# 233 0.079928 12 H s 155 -0.066255 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.024373D+00
# MO Center= -1.1D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.473005 6 O s 163 0.306550 6 O s
# 130 -0.225081 5 O s 155 -0.159109 6 O s
# 134 -0.150001 5 O s 6 0.125458 1 C s
# 43 -0.106447 2 C s 154 -0.103167 6 O s
# 243 0.083369 13 H s 126 0.075785 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.731666D-01
# MO Center= 2.1D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.557071 4 Cl s 91 -0.311924 4 Cl s
# 64 0.270007 3 C s 93 0.210874 4 Cl s
# 90 -0.172856 4 Cl s 130 -0.100873 5 O s
# 60 -0.094916 3 C s 109 0.094215 4 Cl s
# 35 0.086356 2 C s 89 0.084664 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.756725D-01
# MO Center= 1.4D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.343290 4 Cl s 35 -0.307109 2 C s
# 6 -0.208979 1 C s 91 -0.190818 4 Cl s
# 64 -0.168919 3 C s 43 0.149577 2 C s
# 93 0.143063 4 Cl s 130 0.137715 5 O s
# 159 0.112037 6 O s 31 0.108687 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.942424D-01
# MO Center= 4.5D-01, -2.5D-01, -7.5D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.319073 1 C s 64 -0.290827 3 C s
# 92 0.230041 4 Cl s 91 -0.129285 4 Cl s
# 159 -0.128505 6 O s 93 0.120503 4 Cl s
# 68 -0.113229 3 C s 2 -0.110267 1 C s
# 38 -0.110209 2 C pz 60 0.099656 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.290003D-01
# MO Center= -1.5D-01, -5.1D-01, 2.7D-03, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.251382 2 C s 64 -0.207210 3 C s
# 43 -0.187367 2 C s 6 -0.170113 1 C s
# 92 0.157987 4 Cl s 131 0.139423 5 O px
# 132 -0.128525 5 O py 234 -0.101483 12 H s
# 93 0.099599 4 Cl s 127 0.094724 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.400090D-01
# MO Center= -3.6D-02, -8.6D-01, -7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.202692 6 O px 156 0.140166 6 O px
# 43 0.136344 2 C s 164 0.131207 6 O px
# 244 -0.128199 13 H s 132 -0.124796 5 O py
# 9 -0.117804 1 C pz 37 -0.112323 2 C py
# 8 -0.107607 1 C py 67 0.107731 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.108164D-01
# MO Center= -1.1D-01, -5.1D-01, -1.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.173386 5 O px 36 0.157828 2 C px
# 135 -0.133697 5 O px 127 -0.117880 5 O px
# 8 -0.109098 1 C py 32 0.107699 2 C px
# 194 -0.107360 8 H s 234 0.103868 12 H s
# 204 0.103350 9 H s 104 0.102777 4 Cl py
#
# Vector 19 Occ=2.000000D+00 E=-5.019402D-01
# MO Center= 1.3D-01, -2.9D-01, 5.1D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.198309 3 C px 214 0.160280 10 H s
# 61 0.141123 3 C px 38 -0.131276 2 C pz
# 132 -0.121687 5 O py 134 0.120043 5 O s
# 69 0.119306 3 C px 213 0.118602 10 H s
# 37 -0.108892 2 C py 103 0.101799 4 Cl px
#
# Vector 20 Occ=2.000000D+00 E=-4.603779D-01
# MO Center= 2.1D-01, -1.9D-01, 2.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.160553 3 C pz 104 0.149079 4 Cl py
# 160 -0.149058 6 O px 224 0.146668 11 H s
# 223 0.112500 11 H s 8 0.108872 1 C py
# 63 0.108956 3 C pz 156 -0.103607 6 O px
# 65 -0.102394 3 C px 71 0.100853 3 C pz
#
# Vector 21 Occ=2.000000D+00 E=-4.590295D-01
# MO Center= 1.8D-01, -5.5D-01, -4.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 162 -0.156350 6 O pz 7 0.146519 1 C px
# 8 0.133749 1 C py 166 -0.127694 6 O pz
# 38 0.125545 2 C pz 132 -0.115373 5 O py
# 158 -0.106730 6 O pz 3 0.104574 1 C px
# 67 -0.103621 3 C pz 184 0.099537 7 H s
#
# Vector 22 Occ=2.000000D+00 E=-4.374908D-01
# MO Center= 5.5D-01, -1.5D-01, -3.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.226719 4 Cl py 161 0.167291 6 O py
# 7 -0.158719 1 C px 95 -0.148303 4 Cl py
# 184 -0.148793 7 H s 66 -0.137614 3 C py
# 165 0.132123 6 O py 93 0.128270 4 Cl s
# 9 -0.127494 1 C pz 3 -0.113584 1 C px
#
# Vector 23 Occ=2.000000D+00 E=-4.049312D-01
# MO Center= -1.5D-01, -1.4D-01, 2.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.266972 4 Cl py 131 0.191741 5 O px
# 95 -0.173289 4 Cl py 135 0.157460 5 O px
# 127 0.130364 5 O px 101 0.129365 4 Cl py
# 107 0.125631 4 Cl py 93 0.113513 4 Cl s
# 161 -0.111554 6 O py 204 -0.107909 9 H s
#
# Vector 24 Occ=2.000000D+00 E=-3.683795D-01
# MO Center= -2.7D-01, -7.0D-01, -2.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.284991 2 C s 72 -0.222780 3 C s
# 132 0.180363 5 O py 162 -0.177081 6 O pz
# 204 0.157792 9 H s 166 -0.155522 6 O pz
# 37 -0.154540 2 C py 136 0.145687 5 O py
# 134 -0.143792 5 O s 105 0.129948 4 Cl pz
#
# Vector 25 Occ=2.000000D+00 E=-3.542861D-01
# MO Center= -2.1D-01, -1.0D+00, -1.0D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.181223 5 O pz 160 -0.179992 6 O px
# 163 -0.178480 6 O s 137 0.166214 5 O pz
# 162 0.165618 6 O pz 166 0.141261 6 O pz
# 132 0.138262 5 O py 164 -0.138353 6 O px
# 159 -0.127529 6 O s 156 -0.126585 6 O px
#
# Vector 26 Occ=2.000000D+00 E=-3.285647D-01
# MO Center= -1.9D-03, 1.2D+00, 6.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 105 0.412422 4 Cl pz 43 0.395606 2 C s
# 108 0.286597 4 Cl pz 96 -0.256839 4 Cl pz
# 103 0.221097 4 Cl px 72 -0.195783 3 C s
# 102 0.194491 4 Cl pz 106 0.155388 4 Cl px
# 104 0.147406 4 Cl py 94 -0.136923 4 Cl px
#
# Vector 27 Occ=2.000000D+00 E=-3.212126D-01
# MO Center= 1.7D-01, 1.4D+00, 7.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.438225 4 Cl px 106 0.303198 4 Cl px
# 94 -0.272019 4 Cl px 105 -0.269229 4 Cl pz
# 100 0.206291 4 Cl px 108 -0.188348 4 Cl pz
# 96 0.167623 4 Cl pz 102 -0.127355 4 Cl pz
# 196 0.104851 8 H s 224 0.102935 11 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.137432D-01
# MO Center= -4.9D-01, -5.1D-01, -3.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.305543 5 O pz 137 0.296486 5 O pz
# 129 0.211515 5 O pz 72 0.196811 3 C s
# 103 -0.178431 4 Cl px 161 -0.158925 6 O py
# 43 -0.156234 2 C s 165 -0.138863 6 O py
# 106 -0.126196 4 Cl px 42 -0.118566 2 C pz
#
# Vector 29 Occ=2.000000D+00 E=-2.804813D-01
# MO Center= 8.7D-02, -9.5D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.291393 2 C s 162 0.245770 6 O pz
# 166 0.241730 6 O pz 161 -0.231287 6 O py
# 14 -0.216824 1 C s 165 -0.215997 6 O py
# 158 0.170235 6 O pz 105 0.160297 4 Cl pz
# 157 -0.159348 6 O py 133 -0.137072 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.817471D-02
# MO Center= 2.6D-01, 6.8D-01, 1.0D+00, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.007122 3 C s 109 -2.256516 4 Cl s
# 43 -1.242550 2 C s 74 1.100238 3 C py
# 111 0.898095 4 Cl py 216 -0.808944 10 H s
# 196 0.647313 8 H s 68 0.590121 3 C s
# 45 -0.569748 2 C py 226 -0.492716 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.585718D-02
# MO Center= 2.4D-01, -2.2D-01, 7.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.280723 1 C s 72 3.196397 3 C s
# 43 -1.481855 2 C s 226 -1.204165 11 H s
# 206 -0.948209 9 H s 216 -0.923229 10 H s
# 45 -0.778755 2 C py 196 -0.671429 8 H s
# 186 -0.522025 7 H s 236 -0.504851 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.482728D-03
# MO Center= -3.0D-01, 2.6D-03, -4.0D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.711402 10 H s 72 1.166794 3 C s
# 109 -1.152818 4 Cl s 73 -1.138181 3 C px
# 236 -0.971156 12 H s 46 -0.931027 2 C pz
# 246 -0.929128 13 H s 186 0.793167 7 H s
# 14 -0.718692 1 C s 111 0.642383 4 Cl py
#
# Vector 33 Occ=0.000000D+00 E= 1.139925D-02
# MO Center= 1.2D-01, -8.8D-01, 2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.424669 1 C s 226 2.304150 11 H s
# 206 -2.091778 9 H s 43 -1.938972 2 C s
# 45 -1.762252 2 C py 186 -1.367692 7 H s
# 72 -1.009579 3 C s 236 0.851087 12 H s
# 246 -0.782905 13 H s 73 0.776079 3 C px
#
# Vector 34 Occ=0.000000D+00 E= 1.306476D-02
# MO Center= 5.8D-01, -9.2D-01, 3.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.394904 9 H s 43 -2.507051 2 C s
# 14 2.162651 1 C s 45 1.846330 2 C py
# 186 -1.560145 7 H s 216 -1.368045 10 H s
# 226 1.351853 11 H s 196 -1.150798 8 H s
# 73 0.933934 3 C px 205 0.714582 9 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.557761D-02
# MO Center= 2.8D-01, 5.2D-01, -2.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.697963 1 C s 43 -7.899515 2 C s
# 196 -4.049028 8 H s 226 -3.399238 11 H s
# 216 3.036465 10 H s 45 -1.914202 2 C py
# 73 -1.843911 3 C px 72 1.822677 3 C s
# 236 1.569766 12 H s 15 -1.413524 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.798610D-02
# MO Center= 6.4D-01, -4.4D-01, 4.4D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.654146 2 C s 72 -11.513295 3 C s
# 216 3.127136 10 H s 186 -2.739908 7 H s
# 75 2.525111 3 C pz 45 2.023230 2 C py
# 246 1.752712 13 H s 15 1.553971 1 C px
# 14 -1.511968 1 C s 109 1.240757 4 Cl s
#
# Vector 37 Occ=0.000000D+00 E= 4.726800D-02
# MO Center= 7.9D-01, -1.2D-01, -3.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 3.915458 7 H s 206 -3.892183 9 H s
# 196 -3.540228 8 H s 226 3.090661 11 H s
# 43 2.989774 2 C s 45 -2.761151 2 C py
# 14 -2.037543 1 C s 75 -1.517367 3 C pz
# 16 1.437604 1 C py 17 -1.277479 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.426364D-02
# MO Center= 5.8D-01, -3.2D-01, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.757755 3 C s 43 -8.145323 2 C s
# 44 -2.564360 2 C px 75 -2.412722 3 C pz
# 109 -2.302039 4 Cl s 186 -2.101650 7 H s
# 15 1.951578 1 C px 45 -1.897986 2 C py
# 196 1.619947 8 H s 73 -1.486997 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.042795D-02
# MO Center= 1.7D-01, 1.1D+00, 1.0D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.455666 3 C s 109 -4.138596 4 Cl s
# 43 -3.206025 2 C s 74 2.330965 3 C py
# 111 2.303288 4 Cl py 14 1.951619 1 C s
# 44 1.674567 2 C px 196 -1.551326 8 H s
# 226 -1.424818 11 H s 73 -1.294698 3 C px
#
# Vector 40 Occ=0.000000D+00 E= 8.108574D-02
# MO Center= 2.9D-01, -2.7D-01, 1.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.893302 2 C s 14 -9.106096 1 C s
# 72 -7.897409 3 C s 45 5.416367 2 C py
# 206 3.654761 9 H s 75 3.082509 3 C pz
# 17 -2.610629 1 C pz 138 -2.601326 5 O s
# 73 2.345375 3 C px 216 -1.931902 10 H s
#
# Vector 41 Occ=0.000000D+00 E= 9.070429D-02
# MO Center= -6.2D-02, 4.8D-01, 1.2D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.206170 1 C s 43 -3.940515 2 C s
# 15 -3.198815 1 C px 17 3.156582 1 C pz
# 167 -2.196474 6 O s 46 1.960973 2 C pz
# 72 -1.846044 3 C s 138 -1.609195 5 O s
# 206 -1.577937 9 H s 75 1.476281 3 C pz
#
# Vector 42 Occ=0.000000D+00 E= 9.512538D-02
# MO Center= -1.6D-01, -4.3D-01, -1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.473278 2 C s 72 -9.291137 3 C s
# 14 -8.457925 1 C s 75 4.381905 3 C pz
# 16 2.936509 1 C py 186 2.586336 7 H s
# 167 2.436705 6 O s 44 2.267972 2 C px
# 109 2.242721 4 Cl s 216 -2.173955 10 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.002500D-01
# MO Center= 2.8D-01, -4.8D-01, 4.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.151556 1 C s 206 -4.691362 9 H s
# 186 4.519418 7 H s 216 -3.136704 10 H s
# 15 -2.846998 1 C px 17 2.749431 1 C pz
# 109 2.684286 4 Cl s 75 2.594139 3 C pz
# 72 -2.373742 3 C s 46 2.253062 2 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.086828D-01
# MO Center= 7.8D-01, -1.3D-01, 7.2D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.938105 3 C s 45 -3.896442 2 C py
# 206 -3.369071 9 H s 15 2.931108 1 C px
# 186 -2.927658 7 H s 14 -2.867744 1 C s
# 46 -2.521813 2 C pz 226 -2.238934 11 H s
# 43 2.195822 2 C s 216 -1.791056 10 H s
#
# Vector 45 Occ=0.000000D+00 E= 1.113179D-01
# MO Center= -6.6D-01, 1.0D+00, 2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.522989 2 C s 72 -6.492975 3 C s
# 236 2.721237 12 H s 44 2.621030 2 C px
# 14 -2.119803 1 C s 206 -2.022957 9 H s
# 110 1.657124 4 Cl px 112 1.530339 4 Cl pz
# 46 0.761264 2 C pz 109 0.760887 4 Cl s
#
# Vector 46 Occ=0.000000D+00 E= 1.167512D-01
# MO Center= 8.7D-01, 2.7D-01, 4.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.382055 3 C s 43 -6.918017 2 C s
# 16 -3.561847 1 C py 14 3.243836 1 C s
# 216 -3.120380 10 H s 109 -3.061921 4 Cl s
# 196 2.804836 8 H s 186 -2.726980 7 H s
# 15 1.611649 1 C px 112 -1.595084 4 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 1.186845D-01
# MO Center= 8.0D-03, -1.0D+00, -9.7D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.317908 3 C s 43 16.009973 2 C s
# 46 9.441942 2 C pz 45 7.170553 2 C py
# 73 5.658636 3 C px 74 5.016231 3 C py
# 216 -4.177569 10 H s 14 -2.420551 1 C s
# 109 -2.289037 4 Cl s 167 2.113271 6 O s
#
# Vector 48 Occ=0.000000D+00 E= 1.261303D-01
# MO Center= 7.3D-01, -2.9D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.019293 1 C s 226 5.968017 11 H s
# 73 5.719167 3 C px 43 -5.648712 2 C s
# 216 -4.778357 10 H s 72 -4.023731 3 C s
# 44 -3.766516 2 C px 186 -3.775685 7 H s
# 17 2.738435 1 C pz 196 2.635179 8 H s
#
# Vector 49 Occ=0.000000D+00 E= 1.274114D-01
# MO Center= 4.8D-01, 7.4D-03, 6.5D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 5.387214 2 C py 206 5.308859 9 H s
# 46 -4.642590 2 C pz 74 -3.939631 3 C py
# 109 3.905553 4 Cl s 186 -3.762496 7 H s
# 196 -3.769515 8 H s 15 3.434487 1 C px
# 43 2.832429 2 C s 17 -2.464273 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.389756D-01
# MO Center= 1.0D-01, 5.3D-01, -8.7D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 35.491066 1 C s 43 -23.200004 2 C s
# 46 9.958872 2 C pz 196 -8.470334 8 H s
# 15 -5.223006 1 C px 45 -3.292595 2 C py
# 167 -3.290728 6 O s 74 2.916545 3 C py
# 17 2.685672 1 C pz 226 -2.178443 11 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.442140D-01
# MO Center= 2.0D-01, -7.2D-01, 8.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.661673 2 C s 72 -29.795758 3 C s
# 14 -7.921570 1 C s 206 -7.821327 9 H s
# 109 7.478974 4 Cl s 226 5.600538 11 H s
# 44 4.912594 2 C px 196 -4.238121 8 H s
# 17 -4.004892 1 C pz 46 2.664881 2 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.490953D-01
# MO Center= 9.2D-01, -6.3D-01, 3.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.403186 3 C s 43 -14.833658 2 C s
# 14 -11.424640 1 C s 186 7.742137 7 H s
# 45 -7.128550 2 C py 75 -6.860424 3 C pz
# 216 -6.434045 10 H s 46 -6.096145 2 C pz
# 226 5.092812 11 H s 17 -4.761843 1 C pz
#
# Vector 53 Occ=0.000000D+00 E= 1.646951D-01
# MO Center= 1.5D-01, -4.0D-01, -2.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -22.392375 2 C s 14 21.389873 1 C s
# 46 8.353383 2 C pz 72 -8.169511 3 C s
# 109 7.067549 4 Cl s 17 5.918515 1 C pz
# 45 -4.291262 2 C py 138 4.148663 5 O s
# 75 3.329678 3 C pz 15 -3.260723 1 C px
#
# Vector 54 Occ=0.000000D+00 E= 1.724669D-01
# MO Center= 2.9D-01, -1.3D-01, 5.9D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 39.880355 2 C s 14 -18.520697 1 C s
# 72 -12.822117 3 C s 44 5.697403 2 C px
# 75 5.510580 3 C pz 74 5.199057 3 C py
# 196 -4.362781 8 H s 17 -4.279906 1 C pz
# 109 -3.881105 4 Cl s 45 3.620257 2 C py
#
# Vector 55 Occ=0.000000D+00 E= 1.783313D-01
# MO Center= 4.7D-01, -9.1D-02, 3.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.759769 2 C s 109 -15.308628 4 Cl s
# 14 -12.078865 1 C s 74 8.566316 3 C py
# 44 7.119643 2 C px 72 6.096104 3 C s
# 196 -5.755731 8 H s 17 -4.999112 1 C pz
# 111 4.756333 4 Cl py 16 4.711819 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.856150D-01
# MO Center= 9.3D-02, -9.8D-01, -7.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.836257 2 C s 14 -15.465637 1 C s
# 72 -12.327806 3 C s 45 7.715966 2 C py
# 186 -4.413040 7 H s 15 4.093487 1 C px
# 17 -4.109945 1 C pz 206 3.652198 9 H s
# 44 2.935337 2 C px 196 2.658440 8 H s
#
# Vector 57 Occ=0.000000D+00 E= 1.993326D-01
# MO Center= -1.2D-01, -4.9D-01, -9.9D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.843857 2 C s 72 -19.249704 3 C s
# 14 -8.890690 1 C s 45 4.747481 2 C py
# 73 4.636065 3 C px 46 4.401948 2 C pz
# 75 4.418654 3 C pz 74 3.445563 3 C py
# 216 -3.065241 10 H s 196 2.987437 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.184390D-01
# MO Center= 9.0D-02, -5.7D-01, -2.5D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.161819 2 C s 72 -20.738302 3 C s
# 74 7.296763 3 C py 45 6.343006 2 C py
# 109 -6.062622 4 Cl s 46 4.975620 2 C pz
# 75 4.730157 3 C pz 44 3.928142 2 C px
# 10 3.635658 1 C s 73 3.289839 3 C px
#
# Vector 59 Occ=0.000000D+00 E= 2.245974D-01
# MO Center= -3.5D-01, -2.8D-01, -2.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.374736 2 C s 14 -22.377285 1 C s
# 72 -20.009417 3 C s 109 5.854636 4 Cl s
# 45 5.612035 2 C py 39 -5.313238 2 C s
# 17 -4.288527 1 C pz 46 -4.210311 2 C pz
# 15 3.598112 1 C px 75 3.604437 3 C pz
#
# Vector 60 Occ=0.000000D+00 E= 2.280616D-01
# MO Center= -2.4D-01, -5.4D-01, -4.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 24.296101 1 C s 43 -17.886622 2 C s
# 46 9.515147 2 C pz 72 -6.485536 3 C s
# 17 5.893967 1 C pz 109 -5.624257 4 Cl s
# 74 3.430854 3 C py 45 3.275761 2 C py
# 93 2.744126 4 Cl s 75 2.614247 3 C pz
#
# Vector 61 Occ=0.000000D+00 E= 2.392191D-01
# MO Center= 9.2D-02, -7.3D-01, -6.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.884806 3 C s 43 -14.967537 2 C s
# 14 8.292841 1 C s 46 -6.154481 2 C pz
# 10 5.914558 1 C s 39 -5.195667 2 C s
# 73 -5.214787 3 C px 226 -4.571077 11 H s
# 74 -3.148346 3 C py 109 -2.866283 4 Cl s
#
# Vector 62 Occ=0.000000D+00 E= 2.486481D-01
# MO Center= 1.8D-01, -2.7D-01, -6.0D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 24.162271 1 C s 43 -20.823765 2 C s
# 68 6.070747 3 C s 72 4.574106 3 C s
# 17 4.541071 1 C pz 45 -4.387712 2 C py
# 46 4.302578 2 C pz 39 -4.009617 2 C s
# 109 3.852260 4 Cl s 15 -3.739077 1 C px
#
# Vector 63 Occ=0.000000D+00 E= 2.572222D-01
# MO Center= -1.9D-01, -7.8D-01, -8.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.754419 3 C s 43 -16.499617 2 C s
# 109 -6.405138 4 Cl s 75 -4.845391 3 C pz
# 45 -3.679189 2 C py 44 -3.395463 2 C px
# 138 2.786138 5 O s 15 2.501828 1 C px
# 39 -2.468904 2 C s 196 2.346022 8 H s
#
# Vector 64 Occ=0.000000D+00 E= 2.675229D-01
# MO Center= -3.0D-01, -9.8D-01, 2.6D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 -7.792245 2 C py 14 7.354962 1 C s
# 72 -7.139854 3 C s 206 -6.335763 9 H s
# 205 -4.354111 9 H s 44 4.330171 2 C px
# 46 4.031869 2 C pz 235 3.709086 12 H s
# 236 2.893241 12 H s 73 -2.787898 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 2.691090D-01
# MO Center= 2.9D-01, -2.7D-01, -6.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.777698 3 C s 14 -28.635250 1 C s
# 109 -10.731487 4 Cl s 46 -8.537406 2 C pz
# 75 -6.243237 3 C pz 17 -5.938770 1 C pz
# 43 -4.669163 2 C s 195 4.223027 8 H s
# 215 -4.148763 10 H s 10 -3.516906 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.891408D-01
# MO Center= 2.6D-01, -7.4D-01, -1.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 38.032330 3 C s 43 -31.168046 2 C s
# 109 -13.432026 4 Cl s 45 -6.005277 2 C py
# 14 5.646956 1 C s 15 -4.912692 1 C px
# 75 -4.885645 3 C pz 73 -4.439451 3 C px
# 225 -3.644876 11 H s 68 3.561135 3 C s
#
# Vector 67 Occ=0.000000D+00 E= 3.018466D-01
# MO Center= 2.7D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.126709 2 C s 14 -12.229943 1 C s
# 17 -7.307076 1 C pz 72 -7.093902 3 C s
# 44 6.718700 2 C px 196 -5.710378 8 H s
# 186 5.597587 7 H s 74 5.222245 3 C py
# 15 -4.838665 1 C px 46 4.067380 2 C pz
#
# Vector 68 Occ=0.000000D+00 E= 3.162002D-01
# MO Center= -2.7D-02, -7.6D-01, -4.6D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.298993 3 C s 109 -11.351904 4 Cl s
# 43 7.703074 2 C s 45 6.359471 2 C py
# 46 -5.409030 2 C pz 206 4.691806 9 H s
# 14 -4.554563 1 C s 215 -3.649177 10 H s
# 44 3.415060 2 C px 111 3.383669 4 Cl py
#
# Vector 69 Occ=0.000000D+00 E= 3.467671D-01
# MO Center= -3.4D-01, -1.6D+00, -5.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.542329 1 C s 43 -13.538329 2 C s
# 45 9.417485 2 C py 46 8.695858 2 C pz
# 206 6.585356 9 H s 72 -6.294003 3 C s
# 186 -4.539057 7 H s 140 -4.469413 5 O py
# 235 3.853694 12 H s 16 -3.754870 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.495123D-01
# MO Center= -3.5D-01, -9.0D-01, -1.4D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.006266 2 C s 138 -9.196041 5 O s
# 72 5.915671 3 C s 109 -5.788006 4 Cl s
# 186 -5.603176 7 H s 167 -4.646734 6 O s
# 15 4.616960 1 C px 16 -4.000391 1 C py
# 45 3.934260 2 C py 39 3.822831 2 C s
#
# Vector 71 Occ=0.000000D+00 E= 3.521566D-01
# MO Center= -3.7D-01, -8.0D-01, -9.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 24.767175 2 C s 14 -12.426550 1 C s
# 167 10.979257 6 O s 72 -9.708260 3 C s
# 245 -6.201258 13 H s 138 5.542646 5 O s
# 15 4.715012 1 C px 235 -4.521589 12 H s
# 46 3.485422 2 C pz 10 -3.059734 1 C s
#
# Vector 72 Occ=0.000000D+00 E= 3.727539D-01
# MO Center= -1.1D-01, -4.3D-01, -2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.009357 2 C s 14 -18.315046 1 C s
# 138 -11.796202 5 O s 45 9.562175 2 C py
# 167 7.611275 6 O s 72 -7.484563 3 C s
# 206 5.114926 9 H s 109 -4.727791 4 Cl s
# 39 4.397528 2 C s 73 -4.265362 3 C px
#
# Vector 73 Occ=0.000000D+00 E= 3.822414D-01
# MO Center= 2.1D-01, 1.2D+00, 5.9D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -9.067236 3 C s 14 8.630380 1 C s
# 39 8.586429 2 C s 43 -5.747592 2 C s
# 46 4.647136 2 C pz 45 -2.806266 2 C py
# 35 -2.581754 2 C s 109 2.539784 4 Cl s
# 44 2.398712 2 C px 111 -2.178734 4 Cl py
#
# Vector 74 Occ=0.000000D+00 E= 3.977704D-01
# MO Center= 1.0D-01, 4.4D-01, 5.8D-02, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 138 -6.223297 5 O s 14 6.059367 1 C s
# 39 5.139919 2 C s 109 -4.646248 4 Cl s
# 72 3.939283 3 C s 196 -3.286280 8 H s
# 15 -3.220558 1 C px 73 3.102719 3 C px
# 46 2.765359 2 C pz 74 2.502375 3 C py
#
# Vector 75 Occ=0.000000D+00 E= 4.077666D-01
# MO Center= 1.2D-01, 6.1D-01, 2.7D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.456296 1 C s 43 -11.520263 2 C s
# 45 -8.839271 2 C py 196 -6.149592 8 H s
# 15 -5.511854 1 C px 39 5.102530 2 C s
# 206 -4.967552 9 H s 73 -4.773411 3 C px
# 10 4.319185 1 C s 16 4.123750 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.248288D-01
# MO Center= 1.1D-01, 6.2D-01, 5.0D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.121311 2 C s 109 -6.965086 4 Cl s
# 68 4.515492 3 C s 72 4.074562 3 C s
# 138 -3.436862 5 O s 74 3.399878 3 C py
# 14 -3.173632 1 C s 45 2.767723 2 C py
# 215 -2.555639 10 H s 44 2.253412 2 C px
#
# Vector 77 Occ=0.000000D+00 E= 4.363228D-01
# MO Center= 1.7D-01, 6.0D-01, 5.3D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.880081 2 C s 68 -6.693643 3 C s
# 43 -6.161543 2 C s 10 -4.614037 1 C s
# 72 3.894992 3 C s 75 -2.709807 3 C pz
# 235 -2.660743 12 H s 46 -2.255015 2 C pz
# 138 2.185541 5 O s 74 -1.960977 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.506268D-01
# MO Center= 2.4D-01, 1.1D+00, 8.7D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.203938 1 C s 72 -10.039355 3 C s
# 43 -8.924823 2 C s 109 7.790509 4 Cl s
# 68 -4.445380 3 C s 45 -3.082121 2 C py
# 138 2.612663 5 O s 10 2.546670 1 C s
# 167 -2.445719 6 O s 107 -2.158924 4 Cl py
#
# Vector 79 Occ=0.000000D+00 E= 4.614899D-01
# MO Center= -2.6D-01, 9.8D-01, -6.1D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.828382 3 C s 68 6.819691 3 C s
# 43 -6.450869 2 C s 109 -3.737930 4 Cl s
# 39 -3.365541 2 C s 138 3.328038 5 O s
# 235 -3.145476 12 H s 64 -1.971301 3 C s
# 185 1.624380 7 H s 15 -1.481859 1 C px
#
# Vector 80 Occ=0.000000D+00 E= 4.648641D-01
# MO Center= 1.2D-01, 1.1D+00, 7.6D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.921353 2 C s 72 -6.012186 3 C s
# 14 -4.875418 1 C s 39 -4.105073 2 C s
# 10 2.672842 1 C s 73 -2.682151 3 C px
# 75 2.609596 3 C pz 226 -2.601899 11 H s
# 216 2.356983 10 H s 167 2.223197 6 O s
#
# Vector 81 Occ=0.000000D+00 E= 4.783533D-01
# MO Center= 3.2D-01, -4.6D-01, -3.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.240545 1 C s 43 -15.479489 2 C s
# 10 11.864872 1 C s 167 -8.444588 6 O s
# 68 -4.981258 3 C s 196 -4.796537 8 H s
# 39 -4.444538 2 C s 6 -3.570269 1 C s
# 45 -3.502872 2 C py 195 -3.176317 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.983236D-01
# MO Center= 4.6D-01, 5.6D-01, 4.9D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.709575 2 C s 14 -13.549968 1 C s
# 72 -13.190873 3 C s 68 -6.242205 3 C s
# 109 4.512695 4 Cl s 45 4.207400 2 C py
# 17 -4.098205 1 C pz 226 3.553689 11 H s
# 10 -3.429867 1 C s 225 3.347212 11 H s
#
# Vector 83 Occ=0.000000D+00 E= 5.080091D-01
# MO Center= 4.9D-01, -3.7D-01, 3.2D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.277618 3 C s 43 -13.817476 2 C s
# 39 5.700535 2 C s 68 -5.446186 3 C s
# 45 -3.451824 2 C py 46 -3.319898 2 C pz
# 42 2.553264 2 C pz 11 -2.000552 1 C px
# 163 -1.971622 6 O s 226 -1.969321 11 H s
#
# Vector 84 Occ=0.000000D+00 E= 5.209269D-01
# MO Center= 5.0D-01, -2.2D-01, 3.6D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.772917 2 C s 14 -16.625382 1 C s
# 72 -14.585068 3 C s 10 -11.032919 1 C s
# 68 -5.803300 3 C s 45 5.284327 2 C py
# 138 -3.968432 5 O s 39 3.790457 2 C s
# 74 3.566367 3 C py 167 3.519235 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.267367D-01
# MO Center= 2.0D-02, -3.0D-01, 5.2D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 14.980973 2 C s 72 -11.114332 3 C s
# 10 -8.651395 1 C s 14 -7.996700 1 C s
# 45 4.633967 2 C py 235 -4.472216 12 H s
# 138 3.188132 5 O s 225 -2.815244 11 H s
# 75 2.515721 3 C pz 206 2.343520 9 H s
#
# Vector 86 Occ=0.000000D+00 E= 5.392275D-01
# MO Center= 3.2D-01, -4.5D-01, -2.3D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.232160 1 C s 39 4.568645 2 C s
# 93 4.066968 4 Cl s 245 -3.991291 13 H s
# 68 3.041163 3 C s 10 -2.988269 1 C s
# 216 2.914146 10 H s 72 -2.550893 3 C s
# 185 1.865519 7 H s 13 -1.796037 1 C pz
#
# Vector 87 Occ=0.000000D+00 E= 5.479508D-01
# MO Center= 2.0D-01, -2.7D-01, -9.1D-02, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.614559 2 C s 14 -13.704153 1 C s
# 72 -13.453715 3 C s 45 6.691794 2 C py
# 39 6.431658 2 C s 109 -4.398816 4 Cl s
# 68 -3.551164 3 C s 15 3.054118 1 C px
# 74 2.938590 3 C py 138 -2.902579 5 O s
#
# Vector 88 Occ=0.000000D+00 E= 5.534281D-01
# MO Center= 6.3D-02, -3.1D-01, 3.2D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.065050 2 C s 109 7.023078 4 Cl s
# 10 -6.471036 1 C s 14 6.310562 1 C s
# 72 -5.440353 3 C s 43 -5.174486 2 C s
# 68 -3.854972 3 C s 235 -3.736219 12 H s
# 42 -3.545208 2 C pz 138 3.363101 5 O s
#
# Vector 89 Occ=0.000000D+00 E= 5.783072D-01
# MO Center= 2.6D-01, 2.7D-02, -6.7D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.972091 3 C s 68 10.347486 3 C s
# 10 -8.232878 1 C s 109 -7.460532 4 Cl s
# 14 -4.520074 1 C s 215 -3.695611 10 H s
# 225 -3.505430 11 H s 195 3.395536 8 H s
# 75 -2.757817 3 C pz 235 2.704732 12 H s
#
# Vector 90 Occ=0.000000D+00 E= 5.826372D-01
# MO Center= 3.2D-01, -4.9D-01, -1.8D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.967543 2 C s 72 -10.095680 3 C s
# 39 -7.919151 2 C s 14 -7.273853 1 C s
# 45 5.396439 2 C py 13 3.992203 1 C pz
# 15 3.596704 1 C px 205 3.519890 9 H s
# 206 3.205703 9 H s 40 -3.103811 2 C px
#
# Vector 91 Occ=0.000000D+00 E= 5.908360D-01
# MO Center= 2.3D-01, -1.2D-01, 7.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.224726 1 C s 43 -10.535387 2 C s
# 72 -9.021854 3 C s 68 -7.862989 3 C s
# 45 -6.147129 2 C py 93 6.149179 4 Cl s
# 215 5.790971 10 H s 46 4.121587 2 C pz
# 10 3.931963 1 C s 39 3.792688 2 C s
#
# Vector 92 Occ=0.000000D+00 E= 6.003478D-01
# MO Center= 3.8D-01, -7.3D-01, 6.6D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.488245 3 C s 10 10.244241 1 C s
# 14 7.065293 1 C s 39 -6.394796 2 C s
# 138 -5.009477 5 O s 225 -4.629122 11 H s
# 68 4.278852 3 C s 109 -4.105570 4 Cl s
# 185 -4.023233 7 H s 43 -3.863980 2 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.181061D-01
# MO Center= 3.4D-02, -5.5D-01, 1.0D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.524028 2 C s 39 11.376463 2 C s
# 72 -9.392056 3 C s 14 -7.291526 1 C s
# 205 -6.432496 9 H s 206 -4.030423 9 H s
# 93 -3.845342 4 Cl s 109 3.284574 4 Cl s
# 138 -2.974884 5 O s 40 -2.905287 2 C px
#
# Vector 94 Occ=0.000000D+00 E= 6.290895D-01
# MO Center= 3.6D-01, -1.2D-01, -1.6D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.972099 1 C s 43 -10.852411 2 C s
# 46 6.710450 2 C pz 68 6.519193 3 C s
# 93 5.467675 4 Cl s 72 -4.973675 3 C s
# 17 4.541979 1 C pz 109 -4.298901 4 Cl s
# 74 3.517465 3 C py 42 -3.481961 2 C pz
#
# Vector 95 Occ=0.000000D+00 E= 6.457436D-01
# MO Center= 2.9D-01, -5.3D-01, -3.0D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -20.726865 3 C s 43 20.365210 2 C s
# 14 -9.238210 1 C s 109 6.446848 4 Cl s
# 39 -4.601979 2 C s 44 3.720082 2 C px
# 215 3.628816 10 H s 167 3.402271 6 O s
# 75 3.360209 3 C pz 185 2.684518 7 H s
#
# Vector 96 Occ=0.000000D+00 E= 6.525339D-01
# MO Center= 2.0D-01, 2.0D-02, -6.0D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.253967 1 C s 10 6.024310 1 C s
# 43 5.805788 2 C s 195 -5.231060 8 H s
# 39 4.249093 2 C s 72 -4.252325 3 C s
# 167 -4.189498 6 O s 68 -3.842064 3 C s
# 138 -2.736760 5 O s 205 -2.475717 9 H s
#
# Vector 97 Occ=0.000000D+00 E= 6.713510D-01
# MO Center= 1.4D-01, 9.6D-02, 3.2D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.410392 1 C s 39 13.623765 2 C s
# 43 -12.978900 2 C s 72 -9.970228 3 C s
# 109 8.880028 4 Cl s 93 -5.164207 4 Cl s
# 138 -4.704413 5 O s 74 -3.918966 3 C py
# 17 3.589729 1 C pz 35 -3.464797 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.894241D-01
# MO Center= 1.9D-01, -4.4D-01, -2.0D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 14.943897 1 C s 167 -8.319838 6 O s
# 68 6.777672 3 C s 43 5.196791 2 C s
# 138 -5.061325 5 O s 39 -4.300866 2 C s
# 6 -4.263475 1 C s 72 3.962031 3 C s
# 40 -3.937983 2 C px 14 -3.635381 1 C s
#
# Vector 99 Occ=0.000000D+00 E= 7.021167D-01
# MO Center= 5.0D-02, -3.4D-01, 7.5D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.392508 3 C s 43 -18.302751 2 C s
# 39 15.118444 2 C s 68 -9.194212 3 C s
# 109 -4.783030 4 Cl s 46 -4.406424 2 C pz
# 138 -4.370227 5 O s 35 -4.062498 2 C s
# 75 -3.945095 3 C pz 14 -3.823589 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 7.202406D-01
# MO Center= -5.1D-02, -8.0D-01, -6.7D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.842194 2 C s 14 -7.918165 1 C s
# 10 5.673102 1 C s 72 -3.752050 3 C s
# 17 -2.815168 1 C pz 46 -2.723125 2 C pz
# 167 -2.523330 6 O s 45 2.357943 2 C py
# 163 -2.360925 6 O s 12 -1.942260 1 C py
#
# Vector 101 Occ=0.000000D+00 E= 7.514325D-01
# MO Center= 3.9D-02, 1.4D-01, 6.5D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.823517 1 C s 43 -7.124092 2 C s
# 138 -6.972900 5 O s 14 6.731940 1 C s
# 167 -4.755353 6 O s 39 4.321534 2 C s
# 72 4.185658 3 C s 68 2.978653 3 C s
# 235 2.911135 12 H s 69 -2.692301 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.138048D-01
# MO Center= -4.6D-01, -1.5D-01, 2.7D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.818704 2 C s 10 -10.551216 1 C s
# 68 -6.441896 3 C s 14 -5.925197 1 C s
# 43 4.742915 2 C s 72 4.097976 3 C s
# 167 3.289698 6 O s 6 2.952008 1 C s
# 35 -2.800049 2 C s 134 -2.018158 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.406259D-01
# MO Center= 1.5D-01, 9.0D-01, 6.4D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 8.861482 4 Cl s 72 8.600799 3 C s
# 68 -6.633354 3 C s 43 -6.002650 2 C s
# 138 4.032465 5 O s 45 -3.421513 2 C py
# 92 -3.392660 4 Cl s 10 2.847176 1 C s
# 107 -2.553199 4 Cl py 41 -2.482812 2 C py
#
# Vector 104 Occ=0.000000D+00 E= 8.544291D-01
# MO Center= 1.1D-01, -6.4D-01, -3.9D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 13.875647 2 C s 10 -9.412194 1 C s
# 35 -3.421388 2 C s 13 -2.705320 1 C pz
# 40 2.384276 2 C px 6 2.217168 1 C s
# 93 -2.082520 4 Cl s 68 -1.965033 3 C s
# 53 -1.880124 2 C dxx 56 -1.878391 2 C dyy
#
# Vector 105 Occ=0.000000D+00 E= 8.631455D-01
# MO Center= 1.5D-01, -7.0D-02, 9.9D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.535748 3 C s 14 4.795404 1 C s
# 43 -4.344913 2 C s 45 -4.251160 2 C py
# 39 -3.126478 2 C s 64 -3.037840 3 C s
# 41 -2.998272 2 C py 167 -2.717282 6 O s
# 206 -2.359672 9 H s 205 -2.117431 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.023078D-01
# MO Center= 6.1D-02, -7.7D-01, -3.8D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.462301 1 C s 43 -6.644377 2 C s
# 39 -5.864498 2 C s 72 4.992857 3 C s
# 14 3.815393 1 C s 42 3.745844 2 C pz
# 45 -3.486145 2 C py 6 -3.183834 1 C s
# 167 -3.122746 6 O s 13 2.754336 1 C pz
#
# Vector 107 Occ=0.000000D+00 E= 9.232393D-01
# MO Center= -1.2D-01, -3.8D-01, 2.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.156764 3 C s 39 -4.916494 2 C s
# 138 4.718941 5 O s 93 -4.125704 4 Cl s
# 45 -3.786968 2 C py 41 -2.929510 2 C py
# 134 -2.876693 5 O s 109 2.682313 4 Cl s
# 206 -2.473580 9 H s 43 -2.461225 2 C s
#
# Vector 108 Occ=0.000000D+00 E= 9.361655D-01
# MO Center= 2.9D-01, -4.3D-01, -3.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.287809 2 C s 14 -4.856899 1 C s
# 72 -4.404837 3 C s 93 2.556316 4 Cl s
# 40 -2.382869 2 C px 167 2.391331 6 O s
# 134 -1.981430 5 O s 11 1.919846 1 C px
# 13 1.835137 1 C pz 71 1.829534 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.882787D-01
# MO Center= -1.8D-01, -9.2D-01, -8.0D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.422830 2 C s 72 6.980733 3 C s
# 109 -4.238136 4 Cl s 14 3.156317 1 C s
# 42 -3.102476 2 C pz 167 -2.965391 6 O s
# 13 -2.941880 1 C pz 138 -2.771592 5 O s
# 41 2.710463 2 C py 164 -2.570047 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.003128D+00
# MO Center= 3.0D-01, -4.2D-01, -6.3D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.182413 3 C s 10 4.742998 1 C s
# 68 -3.988605 3 C s 134 -3.878310 5 O s
# 12 -3.419886 1 C py 43 -3.228895 2 C s
# 69 2.660806 3 C px 14 2.478563 1 C s
# 40 -2.331897 2 C px 167 -2.309134 6 O s
#
# Vector 111 Occ=0.000000D+00 E= 1.028277D+00
# MO Center= -1.5D-01, -5.6D-01, -1.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.250127 2 C s 138 -5.814268 5 O s
# 167 -3.083811 6 O s 14 -2.886827 1 C s
# 40 -2.888812 2 C px 45 2.878233 2 C py
# 72 2.518371 3 C s 109 -2.496832 4 Cl s
# 46 -2.413459 2 C pz 71 -1.960345 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.035081D+00
# MO Center= -4.5D-01, -6.2D-01, -4.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.327784 2 C s 14 -8.457757 1 C s
# 39 4.804314 2 C s 10 -4.457861 1 C s
# 46 -3.693304 2 C pz 93 -3.529146 4 Cl s
# 163 2.799354 6 O s 134 -2.637931 5 O s
# 40 -2.561524 2 C px 135 -2.356600 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.074279D+00
# MO Center= 2.1D-01, -4.3D-01, 2.6D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.672745 2 C s 39 4.953742 2 C s
# 68 -4.822190 3 C s 138 -4.331684 5 O s
# 72 -3.899746 3 C s 93 3.350775 4 Cl s
# 42 -2.771480 2 C pz 11 2.701415 1 C px
# 10 -2.537607 1 C s 41 2.412920 2 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088696D+00
# MO Center= 1.8D-01, -8.4D-01, -6.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.046287 2 C s 14 -3.757514 1 C s
# 72 -3.702499 3 C s 138 -3.503605 5 O s
# 163 3.340334 6 O s 10 3.150481 1 C s
# 68 -3.002762 3 C s 206 -2.410995 9 H s
# 244 -2.087760 13 H s 164 -2.074606 6 O px
#
# Vector 115 Occ=0.000000D+00 E= 1.095887D+00
# MO Center= 2.0D-01, -7.3D-01, -7.3D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.953721 2 C s 14 -18.255333 1 C s
# 10 -8.035370 1 C s 167 7.145825 6 O s
# 39 5.682150 2 C s 138 -5.267890 5 O s
# 45 5.027766 2 C py 72 -4.683042 3 C s
# 68 -3.075189 3 C s 163 -3.057212 6 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103814D+00
# MO Center= 1.2D-01, -7.2D-01, -2.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.152964 1 C s 134 3.550279 5 O s
# 10 3.522623 1 C s 46 2.439206 2 C pz
# 11 -1.859808 1 C px 93 1.844064 4 Cl s
# 138 -1.834317 5 O s 43 -1.771222 2 C s
# 196 -1.519146 8 H s 163 -1.494609 6 O s
#
# Vector 117 Occ=0.000000D+00 E= 1.115392D+00
# MO Center= -6.0D-01, -7.4D-01, 1.5D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.245542 2 C s 14 -9.185545 1 C s
# 138 -8.044861 5 O s 45 4.208946 2 C py
# 10 -3.771742 1 C s 39 2.851879 2 C s
# 109 -2.427414 4 Cl s 72 -2.261295 3 C s
# 15 2.158804 1 C px 69 -2.064688 3 C px
#
# Vector 118 Occ=0.000000D+00 E= 1.128912D+00
# MO Center= -2.1D-02, -8.4D-01, -5.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -8.261835 2 C s 10 7.712635 1 C s
# 43 -5.640799 2 C s 68 4.600610 3 C s
# 14 2.813036 1 C s 163 -2.827094 6 O s
# 42 2.218692 2 C pz 134 2.008730 5 O s
# 12 -1.919768 1 C py 35 1.844554 2 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149819D+00
# MO Center= 2.7D-01, -8.8D-01, -9.3D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.222134 2 C s 14 -10.010331 1 C s
# 163 -8.078780 6 O s 10 6.092071 1 C s
# 167 4.514127 6 O s 138 -3.302425 5 O s
# 46 -2.728170 2 C pz 11 -2.449665 1 C px
# 159 2.030063 6 O s 45 1.833077 2 C py
#
# Vector 120 Occ=0.000000D+00 E= 1.155753D+00
# MO Center= -2.4D-01, -6.3D-01, 5.5D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.952487 2 C s 39 3.847222 2 C s
# 41 -3.615590 2 C py 10 -3.156324 1 C s
# 68 2.736486 3 C s 72 -2.344971 3 C s
# 205 -2.277103 9 H s 71 -2.061396 3 C pz
# 12 1.825784 1 C py 70 -1.546174 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.176825D+00
# MO Center= -1.4D-01, -1.2D+00, -1.1D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.880551 2 C s 72 -8.965725 3 C s
# 10 -7.842142 1 C s 39 6.071519 2 C s
# 14 -5.690111 1 C s 68 -5.091938 3 C s
# 44 3.893469 2 C px 167 3.760799 6 O s
# 46 3.510017 2 C pz 134 -3.145383 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.193979D+00
# MO Center= -2.9D-02, -6.1D-01, -3.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.343872 2 C s 163 -6.529512 6 O s
# 14 -6.472187 1 C s 72 -5.381446 3 C s
# 45 4.528230 2 C py 134 -4.307657 5 O s
# 167 3.300374 6 O s 15 2.957021 1 C px
# 68 -2.775067 3 C s 41 2.505830 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.219205D+00
# MO Center= 4.0D-01, -4.7D-01, 1.4D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.641841 3 C s 68 6.558198 3 C s
# 40 -5.289169 2 C px 43 -3.665242 2 C s
# 10 3.582293 1 C s 134 -2.746817 5 O s
# 12 -2.536303 1 C py 109 -2.495874 4 Cl s
# 71 -2.437021 3 C pz 138 -2.041393 5 O s
#
# Vector 124 Occ=0.000000D+00 E= 1.221585D+00
# MO Center= 2.3D-01, -6.1D-01, -1.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.382166 5 O s 138 -3.988812 5 O s
# 68 -3.581862 3 C s 14 2.774356 1 C s
# 45 2.493768 2 C py 11 -1.968765 1 C px
# 72 -1.946037 3 C s 10 1.932984 1 C s
# 235 1.830908 12 H s 186 -1.745534 7 H s
#
# Vector 125 Occ=0.000000D+00 E= 1.227592D+00
# MO Center= 2.3D-01, -3.1D-01, 9.6D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.665088 1 C s 39 -7.335204 2 C s
# 14 5.430999 1 C s 68 5.440432 3 C s
# 43 -4.882393 2 C s 72 3.148928 3 C s
# 167 -2.975779 6 O s 11 -2.833824 1 C px
# 93 -2.775720 4 Cl s 6 -2.448657 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.262817D+00
# MO Center= -1.1D-01, -6.2D-01, -1.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.973316 3 C s 68 5.549745 3 C s
# 43 -4.141891 2 C s 42 -2.513011 2 C pz
# 138 -2.512851 5 O s 109 -2.470407 4 Cl s
# 134 2.463700 5 O s 225 -2.426192 11 H s
# 11 2.024464 1 C px 93 -1.725029 4 Cl s
#
# Vector 127 Occ=0.000000D+00 E= 1.270924D+00
# MO Center= 3.9D-01, -4.8D-01, 8.6D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.090506 2 C s 68 -6.106179 3 C s
# 39 5.100797 2 C s 14 -3.943824 1 C s
# 134 -3.922936 5 O s 72 -2.610201 3 C s
# 64 2.550134 3 C s 40 -2.437740 2 C px
# 138 -2.337085 5 O s 10 2.324896 1 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.307610D+00
# MO Center= 3.0D-01, -2.8D-01, -3.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.824253 1 C s 43 -3.214490 2 C s
# 35 -2.691458 2 C s 72 2.346264 3 C s
# 70 -2.295506 3 C py 13 2.247306 1 C pz
# 58 -2.252691 2 C dzz 46 1.999508 2 C pz
# 196 -1.975841 8 H s 42 -1.784696 2 C pz
#
# Vector 129 Occ=0.000000D+00 E= 1.314041D+00
# MO Center= 3.2D-01, -4.7D-01, -5.0D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.745175 3 C s 43 7.368816 2 C s
# 10 -7.040709 1 C s 14 -5.175597 1 C s
# 64 -4.033011 3 C s 71 -3.925941 3 C pz
# 72 -2.895418 3 C s 85 -2.697438 3 C dyy
# 13 -2.603115 1 C pz 93 -2.493376 4 Cl s
#
# Vector 130 Occ=0.000000D+00 E= 1.323079D+00
# MO Center= 3.6D-01, -4.4D-01, -1.8D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.714705 1 C s 10 6.733705 1 C s
# 72 -5.554467 3 C s 43 -5.418403 2 C s
# 39 -4.429278 2 C s 41 -3.936231 2 C py
# 13 2.887858 1 C pz 215 2.885155 10 H s
# 109 2.818930 4 Cl s 93 2.604988 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.364326D+00
# MO Center= 2.3D-01, -5.0D-01, 2.6D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.066050 2 C s 68 -4.678682 3 C s
# 134 4.476717 5 O s 43 -4.256068 2 C s
# 13 4.109625 1 C pz 42 3.755717 2 C pz
# 71 3.359272 3 C pz 163 3.168890 6 O s
# 167 3.095326 6 O s 12 2.609922 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.390646D+00
# MO Center= 1.2D-01, -3.3D-01, -2.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.091065 2 C s 10 -4.595943 1 C s
# 163 -4.044516 6 O s 68 3.768485 3 C s
# 72 -3.578268 3 C s 14 -2.627959 1 C s
# 6 2.501202 1 C s 39 2.296521 2 C s
# 29 2.227271 1 C dzz 195 2.220405 8 H s
#
# Vector 133 Occ=0.000000D+00 E= 1.402564D+00
# MO Center= 1.7D-01, -5.0D-01, 9.5D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.222242 1 C s 134 -4.182315 5 O s
# 163 4.122663 6 O s 6 -3.483648 1 C s
# 14 3.008399 1 C s 39 3.007788 2 C s
# 45 -2.640664 2 C py 68 2.639129 3 C s
# 27 -2.470550 1 C dyy 29 -2.413584 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.413794D+00
# MO Center= -2.6D-02, -9.1D-01, -6.3D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.252348 1 C s 43 -6.815727 2 C s
# 68 6.717109 3 C s 39 -6.115937 2 C s
# 14 4.517964 1 C s 235 3.221005 12 H s
# 245 3.061282 13 H s 167 -2.556472 6 O s
# 6 -2.533666 1 C s 163 -2.453283 6 O s
#
# Vector 135 Occ=0.000000D+00 E= 1.424739D+00
# MO Center= 5.7D-02, -8.4D-01, -3.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.452436 1 C s 14 9.236750 1 C s
# 72 -5.437611 3 C s 43 -4.751256 2 C s
# 167 -3.566667 6 O s 6 -3.255887 1 C s
# 134 -3.222032 5 O s 109 3.018597 4 Cl s
# 68 2.691849 3 C s 24 -2.609188 1 C dxx
#
# Vector 136 Occ=0.000000D+00 E= 1.457605D+00
# MO Center= 3.0D-01, -7.0D-01, 2.5D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.235472 1 C s 68 -5.024844 3 C s
# 194 3.265618 8 H s 138 3.126568 5 O s
# 6 -2.654769 1 C s 27 -2.540248 1 C dyy
# 225 2.353032 11 H s 12 -2.328500 1 C py
# 42 2.276548 2 C pz 40 2.206679 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 1.465076D+00
# MO Center= 2.4D-01, -5.1D-01, 3.0D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.880503 2 C s 10 5.111177 1 C s
# 68 -4.267987 3 C s 72 -3.420710 3 C s
# 205 -2.926801 9 H s 11 -2.678848 1 C px
# 64 2.635673 3 C s 195 -2.632799 8 H s
# 206 -2.284019 9 H s 194 -2.265609 8 H s
#
# Vector 138 Occ=0.000000D+00 E= 1.468893D+00
# MO Center= -5.7D-02, -6.5D-01, 8.7D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.060350 3 C s 42 4.429319 2 C pz
# 39 -3.654191 2 C s 134 -3.315347 5 O s
# 43 3.085498 2 C s 64 -2.838993 3 C s
# 235 2.690978 12 H s 138 -2.545960 5 O s
# 82 -2.295047 3 C dxx 40 -2.127608 2 C px
#
# Vector 139 Occ=0.000000D+00 E= 1.484966D+00
# MO Center= 2.0D-01, -2.7D-01, 1.9D-03, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.248220 2 C s 72 4.845529 3 C s
# 14 -4.733954 1 C s 11 -3.215563 1 C px
# 35 -3.142522 2 C s 10 2.831044 1 C s
# 41 2.830116 2 C py 46 -2.727833 2 C pz
# 58 -2.703766 2 C dzz 93 -2.634088 4 Cl s
#
# Vector 140 Occ=0.000000D+00 E= 1.527169D+00
# MO Center= 8.3D-01, -1.6D-01, 4.4D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.092569 3 C s 85 -3.605110 3 C dyy
# 14 3.550469 1 C s 39 -3.428951 2 C s
# 87 -3.426653 3 C dzz 64 -3.228290 3 C s
# 215 -2.905026 10 H s 185 -2.682568 7 H s
# 82 -2.583052 3 C dxx 45 2.288294 2 C py
#
# Vector 141 Occ=0.000000D+00 E= 1.550790D+00
# MO Center= 3.4D-01, -4.3D-01, -2.0D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.714761 3 C s 64 3.880640 3 C s
# 68 -3.863816 3 C s 184 -3.522354 7 H s
# 24 3.448644 1 C dxx 39 -3.419141 2 C s
# 82 3.154801 3 C dxx 6 2.805582 1 C s
# 85 2.298451 3 C dyy 43 -2.242299 2 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.572775D+00
# MO Center= 4.1D-01, -6.7D-01, 3.8D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.987893 3 C s 39 7.691009 2 C s
# 14 -5.984427 1 C s 205 -4.198303 9 H s
# 45 -4.146674 2 C py 41 -3.869771 2 C py
# 64 3.081810 3 C s 204 -2.965111 9 H s
# 214 -2.961794 10 H s 215 -2.926003 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.592733D+00
# MO Center= 1.9D-01, -4.7D-01, -4.7D-03, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.181713 2 C s 14 7.757295 1 C s
# 10 7.140879 1 C s 72 -5.401193 3 C s
# 58 -4.457734 2 C dzz 35 -4.364142 2 C s
# 53 -3.453093 2 C dxx 167 -3.157687 6 O s
# 195 -3.131470 8 H s 56 -2.736804 2 C dyy
#
# Vector 144 Occ=0.000000D+00 E= 1.611998D+00
# MO Center= 1.8D-01, -5.3D-01, 1.6D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.370939 3 C s 43 -9.712418 2 C s
# 10 9.430775 1 C s 167 -4.752622 6 O s
# 138 -4.259007 5 O s 6 -4.208982 1 C s
# 24 -3.511236 1 C dxx 204 2.907803 9 H s
# 224 -2.910014 11 H s 56 -2.859781 2 C dyy
#
# Vector 145 Occ=0.000000D+00 E= 1.623658D+00
# MO Center= -3.2D-02, -4.2D-01, 8.0D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.666802 2 C s 68 -9.781937 3 C s
# 43 -5.322960 2 C s 10 -4.937430 1 C s
# 35 -4.902015 2 C s 41 3.909563 2 C py
# 53 -3.888589 2 C dxx 56 -3.893572 2 C dyy
# 72 3.493108 3 C s 6 3.252527 1 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.638060D+00
# MO Center= 2.4D-01, -6.0D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 23.079752 2 C s 10 -16.493384 1 C s
# 35 -7.554085 2 C s 56 -6.578285 2 C dyy
# 6 5.508624 1 C s 14 5.527109 1 C s
# 58 -5.009578 2 C dzz 68 -4.692069 3 C s
# 27 4.490549 1 C dyy 53 -4.165081 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.698623D+00
# MO Center= -7.2D-02, -5.4D-01, -4.7D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.276185 1 C s 39 -7.757897 2 C s
# 204 -3.263602 9 H s 57 -3.237594 2 C dyz
# 35 3.163287 2 C s 43 3.144003 2 C s
# 56 2.846388 2 C dyy 41 -2.779696 2 C py
# 24 -2.708838 1 C dxx 134 2.676935 5 O s
#
# Vector 148 Occ=0.000000D+00 E= 1.803331D+00
# MO Center= 1.3D-01, 1.6D+00, 7.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.724874 4 Cl s 72 8.535143 3 C s
# 109 -7.249875 4 Cl s 43 -6.216290 2 C s
# 68 -5.272553 3 C s 122 -5.175584 4 Cl dyy
# 119 -5.040457 4 Cl dxx 124 -5.039358 4 Cl dzz
# 10 3.568824 1 C s 14 3.244335 1 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.859252D+00
# MO Center= -3.4D-01, -8.8D-01, -9.4D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.906415 2 C s 14 -6.890438 1 C s
# 39 5.561702 2 C s 68 -3.131773 3 C s
# 41 2.502330 2 C py 72 -2.169412 3 C s
# 57 1.686540 2 C dyz 45 1.457951 2 C py
# 10 -1.415188 1 C s 35 -1.411463 2 C s
#
# Vector 150 Occ=0.000000D+00 E= 1.899991D+00
# MO Center= -5.1D-01, -1.1D+00, -9.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.295874 3 C s 14 -2.327879 1 C s
# 39 1.942970 2 C s 10 -1.587452 1 C s
# 27 1.366748 1 C dyy 6 1.350984 1 C s
# 194 -1.275990 8 H s 134 1.253688 5 O s
# 152 1.250515 5 O dyz 138 -1.207939 5 O s
#
# Vector 151 Occ=0.000000D+00 E= 2.000846D+00
# MO Center= -2.1D-01, -1.0D+00, -7.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.255204 3 C s 43 -3.753130 2 C s
# 42 2.112702 2 C pz 46 -1.638651 2 C pz
# 14 -1.577976 1 C s 54 1.408011 2 C dxy
# 224 1.168019 11 H s 74 -0.984276 3 C py
# 27 -0.913623 1 C dyy 149 0.895218 5 O dxy
#
# Vector 152 Occ=0.000000D+00 E= 2.040890D+00
# MO Center= -3.6D-01, -7.8D-01, -6.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.902007 2 C s 10 3.886817 1 C s
# 72 -3.831043 3 C s 68 -3.804963 3 C s
# 55 2.604403 2 C dxz 14 -2.146949 1 C s
# 24 -2.041520 1 C dxx 25 -1.571112 1 C dxy
# 6 -1.452591 1 C s 109 1.438232 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.119252D+00
# MO Center= -8.1D-01, -7.6D-01, -2.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.020808 1 C s 72 3.567491 3 C s
# 134 -2.886040 5 O s 39 -2.657302 2 C s
# 54 -2.327715 2 C dxy 35 2.123765 2 C s
# 204 -1.962207 9 H s 135 -1.718417 5 O px
# 41 -1.655805 2 C py 43 1.564465 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.178014D+00
# MO Center= -1.5D-01, -1.0D+00, -1.3D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.748985 1 C s 163 -2.264640 6 O s
# 26 1.906852 1 C dxz 68 1.849844 3 C s
# 167 -1.658484 6 O s 10 1.620897 1 C s
# 138 -1.544945 5 O s 55 1.425437 2 C dxz
# 43 -1.397093 2 C s 165 -1.385826 6 O py
#
# Vector 155 Occ=0.000000D+00 E= 2.231968D+00
# MO Center= 1.9D-01, -1.1D+00, -1.5D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.099088 6 O s 10 -4.340964 1 C s
# 43 -4.264191 2 C s 28 -2.218720 1 C dyz
# 12 2.157635 1 C py 134 1.881769 5 O s
# 165 1.857468 6 O py 166 1.714720 6 O pz
# 14 1.661708 1 C s 164 1.643337 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.272215D+00
# MO Center= -5.4D-01, -3.0D-01, -1.6D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.939506 2 C s 39 4.350015 2 C s
# 134 -4.231535 5 O s 138 -3.612320 5 O s
# 40 -3.592866 2 C px 163 -3.547366 6 O s
# 135 -2.957636 5 O px 109 -2.673808 4 Cl s
# 68 2.458520 3 C s 45 2.331352 2 C py
#
# Vector 157 Occ=0.000000D+00 E= 2.319362D+00
# MO Center= 6.0D-02, 1.3D+00, 5.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 3.043600 6 O s 43 2.782897 2 C s
# 244 -2.754965 13 H s 103 -1.881273 4 Cl px
# 100 1.669036 4 Cl px 164 -1.561242 6 O px
# 134 -1.466194 5 O s 72 -1.413803 3 C s
# 10 1.265326 1 C s 106 1.236823 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.326698D+00
# MO Center= -7.2D-04, -7.5D-01, -1.1D+00, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.099298 6 O s 244 -6.823021 13 H s
# 164 -3.901731 6 O px 134 -2.901167 5 O s
# 250 -2.793966 13 H px 167 -2.258027 6 O s
# 245 1.927374 13 H s 168 1.527419 6 O px
# 68 1.487422 3 C s 15 -1.393894 1 C px
#
# Vector 159 Occ=0.000000D+00 E= 2.365239D+00
# MO Center= -7.2D-01, -1.4D-01, -1.5D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 6.385649 5 O s 234 -6.248008 12 H s
# 43 -5.510495 2 C s 72 3.938799 3 C s
# 136 3.643221 5 O py 14 2.674878 1 C s
# 241 2.498319 12 H py 244 -2.112317 13 H s
# 164 -1.643785 6 O px 39 1.337026 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.377027D+00
# MO Center= 3.4D-02, 1.5D+00, 8.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.274429 2 C s 72 -4.042230 3 C s
# 39 -3.905681 2 C s 14 -3.469815 1 C s
# 105 -1.907428 4 Cl pz 102 1.607237 4 Cl pz
# 68 -1.389873 3 C s 41 -1.351096 2 C py
# 56 1.267510 2 C dyy 108 1.265116 4 Cl pz
#
# Vector 161 Occ=0.000000D+00 E= 2.425779D+00
# MO Center= 1.1D-01, 1.7D+00, 8.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.703904 2 C s 39 4.987017 2 C s
# 14 -4.117977 1 C s 10 -2.728309 1 C s
# 68 -2.709786 3 C s 134 -2.290349 5 O s
# 115 1.839513 4 Cl dxz 72 -1.634040 3 C s
# 45 1.383920 2 C py 121 -1.360724 4 Cl dxz
#
# Vector 162 Occ=0.000000D+00 E= 2.446922D+00
# MO Center= -1.2D-01, 1.2D+00, 6.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.986697 2 C s 134 4.562151 5 O s
# 234 -3.693826 12 H s 68 -3.589026 3 C s
# 136 2.170021 5 O py 35 -1.948978 2 C s
# 10 -1.668004 1 C s 71 1.529991 3 C pz
# 53 -1.462248 2 C dxx 241 1.456288 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.461850D+00
# MO Center= -8.0D-02, 8.6D-01, 6.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.904761 2 C s 10 -3.361441 1 C s
# 138 -2.932622 5 O s 35 -2.821808 2 C s
# 68 -2.676737 3 C s 56 -2.485816 2 C dyy
# 43 2.386525 2 C s 58 -2.034498 2 C dzz
# 104 1.837956 4 Cl py 234 -1.833388 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.528609D+00
# MO Center= 1.5D-01, 1.4D+00, 9.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.037799 2 C s 14 -2.215679 1 C s
# 114 -1.459718 4 Cl dxy 120 1.285298 4 Cl dxy
# 138 -1.263237 5 O s 45 1.169086 2 C py
# 215 -1.126819 10 H s 73 1.105781 3 C px
# 40 -1.091872 2 C px 214 0.964805 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.603349D+00
# MO Center= 1.2D-01, 1.4D+00, 8.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.947053 2 C s 138 -2.446209 5 O s
# 10 -2.015680 1 C s 35 -1.963823 2 C s
# 41 1.905742 2 C py 163 1.827182 6 O s
# 43 1.815379 2 C s 56 -1.664144 2 C dyy
# 68 -1.638314 3 C s 123 -1.488122 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.639363D+00
# MO Center= 1.7D-01, -7.5D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.283986 1 C s 43 -5.424255 2 C s
# 10 3.189004 1 C s 93 2.458120 4 Cl s
# 167 -2.399081 6 O s 184 2.004723 7 H s
# 163 1.897113 6 O s 45 -1.764675 2 C py
# 11 -1.582419 1 C px 194 -1.521621 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.692402D+00
# MO Center= -7.1D-02, 7.8D-01, 4.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.315138 4 Cl s 68 -4.932054 3 C s
# 43 -3.569635 2 C s 39 3.235369 2 C s
# 138 2.154007 5 O s 134 -1.867496 5 O s
# 119 -1.716178 4 Cl dxx 124 -1.698721 4 Cl dzz
# 92 -1.550778 4 Cl s 70 -1.541555 3 C py
#
# Vector 168 Occ=0.000000D+00 E= 2.710086D+00
# MO Center= -5.3D-01, -2.3D-01, 2.2D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.869876 2 C s 72 -9.466248 3 C s
# 14 -7.815314 1 C s 39 -5.988452 2 C s
# 45 3.225979 2 C py 134 2.182232 5 O s
# 138 -2.068855 5 O s 224 -1.753239 11 H s
# 10 1.651341 1 C s 234 1.572099 12 H s
#
# Vector 169 Occ=0.000000D+00 E= 2.776481D+00
# MO Center= 4.8D-01, -3.4D-01, 6.9D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.837618 3 C s 214 3.262912 10 H s
# 204 -2.826934 9 H s 68 -2.756994 3 C s
# 138 -2.214987 5 O s 109 -2.019303 4 Cl s
# 41 -1.675721 2 C py 10 1.496568 1 C s
# 42 1.457850 2 C pz 69 -1.438228 3 C px
#
# Vector 170 Occ=0.000000D+00 E= 2.805289D+00
# MO Center= 1.6D-01, -1.2D-01, 5.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.753893 11 H s 69 2.321768 3 C px
# 194 -1.810185 8 H s 214 -1.660564 10 H s
# 39 1.629881 2 C s 71 -1.615954 3 C pz
# 163 -1.494024 6 O s 134 -1.307588 5 O s
# 14 -1.279575 1 C s 244 -1.224145 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.853795D+00
# MO Center= 8.3D-01, -5.9D-01, -5.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.587163 1 C s 184 3.947550 7 H s
# 43 -3.213998 2 C s 68 2.533857 3 C s
# 41 -2.075107 2 C py 11 -2.044692 1 C px
# 10 -1.792516 1 C s 204 -1.394936 9 H s
# 194 1.318092 8 H s 39 -1.299950 2 C s
#
# Vector 172 Occ=0.000000D+00 E= 2.917641D+00
# MO Center= 6.3D-02, -2.9D-01, -4.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.726528 2 C s 35 -2.415571 2 C s
# 194 -2.322960 8 H s 224 -2.186480 11 H s
# 134 -2.035406 5 O s 72 -1.945413 3 C s
# 184 1.895268 7 H s 244 -1.663359 13 H s
# 56 -1.507300 2 C dyy 58 -1.490619 2 C dzz
#
# Vector 173 Occ=0.000000D+00 E= 3.015481D+00
# MO Center= 2.7D-01, -8.6D-01, 2.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.534584 9 H s 41 3.799124 2 C py
# 14 3.744628 1 C s 43 -2.395299 2 C s
# 134 -2.379688 5 O s 72 1.690271 3 C s
# 56 -1.491136 2 C dyy 10 -1.350293 1 C s
# 184 1.259850 7 H s 39 1.181639 2 C s
#
# Vector 174 Occ=0.000000D+00 E= 3.052410D+00
# MO Center= 4.1D-01, -3.6D-01, 1.9D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.383486 2 C s 194 -3.436154 8 H s
# 68 -3.032908 3 C s 14 -2.983449 1 C s
# 10 2.886096 1 C s 72 -2.689732 3 C s
# 214 2.683531 10 H s 163 -2.258585 6 O s
# 167 2.135328 6 O s 204 1.890390 9 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.138601D+00
# MO Center= 2.2D-01, -7.2D-01, 1.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.414054 1 C s 204 -3.239362 9 H s
# 224 -3.108921 11 H s 41 -2.626348 2 C py
# 68 2.555718 3 C s 167 -2.347515 6 O s
# 14 2.295845 1 C s 72 -2.203227 3 C s
# 43 1.809742 2 C s 138 -1.686787 5 O s
#
# Vector 176 Occ=0.000000D+00 E= 3.191934D+00
# MO Center= 3.6D-02, -3.7D-01, 6.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.785431 5 O s 43 2.606499 2 C s
# 214 -2.541471 10 H s 138 -2.378771 5 O s
# 10 1.516808 1 C s 69 1.459421 3 C px
# 151 -1.417526 5 O dyy 72 -1.337697 3 C s
# 153 -1.263154 5 O dzz 68 1.197214 3 C s
#
# Vector 177 Occ=0.000000D+00 E= 3.199303D+00
# MO Center= 4.6D-01, -8.1D-01, -8.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.192275 1 C s 43 -5.889917 2 C s
# 163 5.631545 6 O s 39 3.603310 2 C s
# 167 -3.448684 6 O s 68 -2.721682 3 C s
# 177 -1.769380 6 O dxx 194 -1.699208 8 H s
# 10 -1.664930 1 C s 180 -1.618576 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.272635D+00
# MO Center= 3.7D-01, -7.1D-01, -7.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.534416 2 C s 163 -5.314908 6 O s
# 14 -4.711119 1 C s 167 3.199155 6 O s
# 72 -2.744949 3 C s 214 -1.505991 10 H s
# 177 1.420151 6 O dxx 244 1.397716 13 H s
# 204 -1.325280 9 H s 180 1.208381 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.304694D+00
# MO Center= -5.3D-01, -5.3D-01, -1.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.923610 5 O s 138 -5.048713 5 O s
# 43 4.816798 2 C s 151 -2.120611 5 O dyy
# 10 -2.091923 1 C s 153 -2.036300 5 O dzz
# 184 1.993906 7 H s 148 -1.968830 5 O dxx
# 163 1.877238 6 O s 14 -1.801126 1 C s
#
# Vector 180 Occ=0.000000D+00 E= 3.349681D+00
# MO Center= 5.1D-01, 3.9D-02, 5.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.566573 2 C pz 70 2.448851 3 C py
# 68 -2.326042 3 C s 10 1.915582 1 C s
# 41 1.836176 2 C py 86 -1.622582 3 C dyz
# 39 1.562811 2 C s 66 1.549247 3 C py
# 71 1.508907 3 C pz 104 1.474410 4 Cl py
#
# Vector 181 Occ=0.000000D+00 E= 3.366073D+00
# MO Center= 3.8D-01, -2.1D-01, 4.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.306533 6 O s 10 -3.478998 1 C s
# 68 -3.297475 3 C s 72 -2.732142 3 C s
# 214 -2.682958 10 H s 64 2.310362 3 C s
# 224 -2.203291 11 H s 82 2.094174 3 C dxx
# 194 1.860939 8 H s 138 1.827069 5 O s
#
# Vector 182 Occ=0.000000D+00 E= 3.406500D+00
# MO Center= 3.8D-01, -4.3D-01, -9.9D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.363607 1 C s 43 -3.035853 2 C s
# 163 2.889427 6 O s 13 2.694642 1 C pz
# 68 -2.532632 3 C s 14 2.307213 1 C s
# 64 2.274045 3 C s 39 -2.199590 2 C s
# 42 1.932958 2 C pz 72 1.882374 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.457161D+00
# MO Center= 3.9D-01, -3.7D-01, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.099651 2 C s 163 -4.287201 6 O s
# 14 -3.296020 1 C s 134 1.971898 5 O s
# 39 -1.850333 2 C s 72 -1.854008 3 C s
# 184 1.843485 7 H s 138 -1.487384 5 O s
# 28 1.284167 1 C dyz 7 -1.238996 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.483804D+00
# MO Center= 1.4D-01, -6.0D-01, 2.7D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.368537 5 O s 43 -4.024083 2 C s
# 163 3.583802 6 O s 14 3.024336 1 C s
# 40 2.721097 2 C px 135 1.834205 5 O px
# 72 1.773173 3 C s 36 1.715312 2 C px
# 39 -1.632403 2 C s 214 1.383115 10 H s
#
# Vector 185 Occ=0.000000D+00 E= 3.497691D+00
# MO Center= 3.3D-01, -2.1D-01, 8.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.193089 5 O s 39 -1.454347 2 C s
# 163 -1.322495 6 O s 138 -1.299158 5 O s
# 86 1.224690 3 C dyz 84 -1.212159 3 C dxz
# 214 1.035786 10 H s 80 -0.955931 3 C dyz
# 65 -0.943909 3 C px 135 0.948511 5 O px
#
# Vector 186 Occ=0.000000D+00 E= 3.513865D+00
# MO Center= 4.3D-01, -3.8D-01, -8.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.261172 2 C s 72 -3.712204 3 C s
# 224 -2.672462 11 H s 68 2.592373 3 C s
# 134 -2.256079 5 O s 42 -1.907508 2 C pz
# 10 -1.689977 1 C s 41 -1.637926 2 C py
# 25 -1.580174 1 C dxy 65 -1.492825 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.535714D+00
# MO Center= 3.7D-01, -3.4D-01, 3.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.978917 1 C s 204 2.698932 9 H s
# 72 -2.655579 3 C s 214 2.395783 10 H s
# 134 2.290528 5 O s 35 -2.040315 2 C s
# 138 -1.774685 5 O s 69 -1.567063 3 C px
# 83 1.523698 3 C dxy 64 -1.513940 3 C s
#
# Vector 188 Occ=0.000000D+00 E= 3.564048D+00
# MO Center= 4.2D-01, -5.3D-01, -2.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.979744 6 O s 14 2.914614 1 C s
# 39 -2.757314 2 C s 43 -2.371655 2 C s
# 68 2.344444 3 C s 194 2.225661 8 H s
# 13 2.165816 1 C pz 224 2.104068 11 H s
# 71 -2.064580 3 C pz 184 -1.976006 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.601192D+00
# MO Center= 4.9D-01, -4.2D-01, -2.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.746312 3 C s 194 2.731247 8 H s
# 12 -2.123572 1 C py 39 2.033574 2 C s
# 41 1.929513 2 C py 8 -1.690427 1 C py
# 109 -1.521552 4 Cl s 11 1.425103 1 C px
# 184 -1.367803 7 H s 14 -1.319314 1 C s
#
# Vector 190 Occ=0.000000D+00 E= 3.624471D+00
# MO Center= 3.3D-01, -4.7D-01, 9.1D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.630836 1 C s 39 -2.543637 2 C s
# 55 2.373019 2 C dxz 42 1.809103 2 C pz
# 214 1.664866 10 H s 163 -1.621366 6 O s
# 68 -1.577597 3 C s 69 -1.425930 3 C px
# 28 1.396613 1 C dyz 83 1.381805 3 C dxy
#
# Vector 191 Occ=0.000000D+00 E= 3.637566D+00
# MO Center= 3.0D-01, -6.3D-01, -3.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.013311 2 C s 10 6.799893 1 C s
# 43 -4.793040 2 C s 14 3.885165 1 C s
# 6 -3.345007 1 C s 194 2.764646 8 H s
# 167 -2.672737 6 O s 68 2.616047 3 C s
# 57 -2.580361 2 C dyz 41 -2.540119 2 C py
#
# Vector 192 Occ=0.000000D+00 E= 3.674327D+00
# MO Center= 2.5D-01, -7.7D-01, -5.1D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.212261 1 C s 184 -1.783377 7 H s
# 134 -1.750703 5 O s 55 -1.711458 2 C dxz
# 43 -1.652787 2 C s 163 1.550211 6 O s
# 7 1.517243 1 C px 29 -1.338463 1 C dzz
# 24 1.302269 1 C dxx 53 1.148428 2 C dxx
#
# Vector 193 Occ=0.000000D+00 E= 3.675886D+00
# MO Center= 3.0D-01, -6.0D-01, -1.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 1.886451 5 O s 58 1.811195 2 C dzz
# 42 -1.705974 2 C pz 55 -1.477472 2 C dxz
# 13 -1.458560 1 C pz 43 1.461149 2 C s
# 28 1.406110 1 C dyz 68 -1.382319 3 C s
# 10 -1.356663 1 C s 39 1.355876 2 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.684608D+00
# MO Center= 4.1D-01, -4.7D-01, 4.1D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.816514 3 C s 14 2.779338 1 C s
# 57 -1.783983 2 C dyz 43 -1.568937 2 C s
# 39 -1.477046 2 C s 224 -1.480876 11 H s
# 72 -1.409160 3 C s 25 1.292063 1 C dxy
# 71 -1.198756 3 C pz 184 1.182527 7 H s
#
# Vector 195 Occ=0.000000D+00 E= 3.707177D+00
# MO Center= 1.7D-01, -6.1D-01, 1.0D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.243094 10 H s 57 2.032186 2 C dyz
# 194 1.943363 8 H s 43 1.881536 2 C s
# 84 -1.821348 3 C dxz 54 -1.789842 2 C dxy
# 224 -1.747625 11 H s 65 -1.473989 3 C px
# 28 1.390783 1 C dyz 14 -1.267733 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.745812D+00
# MO Center= 1.7D-01, -5.3D-01, -8.3D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 -3.929202 9 H s 56 3.751609 2 C dyy
# 134 3.420364 5 O s 39 -3.366638 2 C s
# 184 -2.918034 7 H s 35 2.563787 2 C s
# 24 2.141432 1 C dxx 40 1.767140 2 C px
# 7 1.665513 1 C px 6 1.551231 1 C s
#
# Vector 197 Occ=0.000000D+00 E= 3.822032D+00
# MO Center= -1.3D-01, -4.0D-01, -7.3D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.621545 2 C s 58 -1.858615 2 C dzz
# 14 1.634678 1 C s 214 1.440969 10 H s
# 25 1.407856 1 C dxy 83 1.408871 3 C dxy
# 65 -1.344897 3 C px 35 -1.266337 2 C s
# 40 -1.208225 2 C px 69 -1.185210 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.863385D+00
# MO Center= -4.7D-01, -1.5D+00, -1.5D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.636612 2 C s 39 3.860129 2 C s
# 14 -2.905395 1 C s 10 -1.847938 1 C s
# 42 -1.281793 2 C pz 109 -1.192010 4 Cl s
# 17 -1.069689 1 C pz 54 -1.029190 2 C dxy
# 248 -0.930259 13 H py 205 -0.839828 9 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.886355D+00
# MO Center= -3.3D-01, -2.7D-01, 2.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.583320 1 C s 68 -2.362569 3 C s
# 72 -2.292506 3 C s 10 1.489106 1 C s
# 64 1.183608 3 C s 54 -1.117691 2 C dxy
# 57 -1.020519 2 C dyz 43 0.994045 2 C s
# 46 0.960114 2 C pz 204 -0.954628 9 H s
#
# Vector 200 Occ=0.000000D+00 E= 3.913376D+00
# MO Center= 1.8D-01, -3.1D-01, 4.4D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.895177 2 C s 72 -2.497647 3 C s
# 39 2.331373 2 C s 14 -1.832519 1 C s
# 68 -1.756010 3 C s 134 -1.760911 5 O s
# 205 -0.910301 9 H s 58 -0.857267 2 C dzz
# 69 0.800892 3 C px 12 -0.769313 1 C py
#
# Vector 201 Occ=0.000000D+00 E= 3.957643D+00
# MO Center= 5.3D-01, -2.4D-01, 1.0D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.605097 2 C s 72 -2.117295 3 C s
# 14 -1.954552 1 C s 39 1.559111 2 C s
# 69 -1.406448 3 C px 138 -1.143325 5 O s
# 41 -1.106653 2 C py 205 -0.998211 9 H s
# 215 0.922589 10 H s 44 0.902357 2 C px
#
# Vector 202 Occ=0.000000D+00 E= 3.991952D+00
# MO Center= 7.5D-01, -3.1D-01, -5.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.304226 2 C s 72 -2.082530 3 C s
# 39 1.270309 2 C s 163 0.936174 6 O s
# 45 0.903255 2 C py 93 -0.794819 4 Cl s
# 188 0.783682 7 H py 191 -0.780787 7 H py
# 25 0.771010 1 C dxy 195 -0.735701 8 H s
#
# Vector 203 Occ=0.000000D+00 E= 4.026363D+00
# MO Center= 7.5D-01, -5.2D-01, -1.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.859840 2 C s 72 -1.125204 3 C s
# 204 -1.105800 9 H s 41 -1.016293 2 C py
# 205 -0.868545 9 H s 163 -0.760646 6 O s
# 13 0.729913 1 C pz 10 0.718370 1 C s
# 12 0.703913 1 C py 192 -0.705201 7 H pz
#
# Vector 204 Occ=0.000000D+00 E= 4.045908D+00
# MO Center= -1.4D-01, -5.2D-01, 2.9D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.255983 2 C s 72 -3.525388 3 C s
# 134 -2.319071 5 O s 40 -2.043821 2 C px
# 14 -1.975173 1 C s 10 1.859168 1 C s
# 41 -1.576065 2 C py 39 -1.188622 2 C s
# 204 -1.179286 9 H s 135 -1.158034 5 O px
#
# Vector 205 Occ=0.000000D+00 E= 4.076051D+00
# MO Center= 1.7D-01, -7.4D-01, 3.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.157852 3 C s 43 -3.431874 2 C s
# 39 -2.079063 2 C s 10 2.062884 1 C s
# 42 1.634511 2 C pz 11 -1.417293 1 C px
# 109 -1.193465 4 Cl s 184 1.058900 7 H s
# 224 -0.962493 11 H s 138 -0.794205 5 O s
#
# Vector 206 Occ=0.000000D+00 E= 4.102990D+00
# MO Center= 7.6D-02, -5.5D-01, -1.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -1.937839 2 C s 14 1.851383 1 C s
# 39 -1.719802 2 C s 68 1.638134 3 C s
# 72 1.575648 3 C s 167 -0.982244 6 O s
# 224 -0.874817 11 H s 10 0.839400 1 C s
# 36 0.823278 2 C px 70 -0.793666 3 C py
#
# Vector 207 Occ=0.000000D+00 E= 4.126025D+00
# MO Center= -1.1D-02, -8.8D-01, -1.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.101104 1 C s 10 1.905649 1 C s
# 72 -1.796899 3 C s 184 1.288966 7 H s
# 39 -1.218776 2 C s 204 -1.117212 9 H s
# 46 1.093897 2 C pz 12 1.054614 1 C py
# 194 -1.046656 8 H s 41 -0.924789 2 C py
#
# Vector 208 Occ=0.000000D+00 E= 4.164696D+00
# MO Center= 4.5D-01, -3.4D-01, 6.4D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.995017 3 C s 39 -2.244784 2 C s
# 71 -1.861947 3 C pz 134 1.653042 5 O s
# 93 -1.356616 4 Cl s 64 -1.346295 3 C s
# 72 -1.305063 3 C s 14 1.101594 1 C s
# 82 -1.102886 3 C dxx 163 -1.022946 6 O s
#
# Vector 209 Occ=0.000000D+00 E= 4.202595D+00
# MO Center= -2.9D-01, -6.0D-01, -5.7D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.590754 1 C s 43 -2.132683 2 C s
# 235 1.768316 12 H s 68 1.746565 3 C s
# 41 -1.566255 2 C py 39 -1.485224 2 C s
# 10 1.426603 1 C s 204 -1.356276 9 H s
# 46 0.999660 2 C pz 35 0.892246 2 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.206856D+00
# MO Center= 5.0D-01, -5.5D-01, -1.2D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.321955 1 C s 39 -2.148952 2 C s
# 11 -1.807342 1 C px 12 -1.770891 1 C py
# 163 -1.774992 6 O s 68 1.681601 3 C s
# 72 1.380594 3 C s 13 -1.230390 1 C pz
# 42 1.146807 2 C pz 6 -1.013152 1 C s
#
# Vector 211 Occ=0.000000D+00 E= 4.231185D+00
# MO Center= 4.6D-01, -3.4D-01, 4.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.587540 3 C s 14 -2.135909 1 C s
# 68 1.988232 3 C s 39 -1.592196 2 C s
# 163 1.469662 6 O s 10 -1.458358 1 C s
# 42 1.340925 2 C pz 204 -1.094032 9 H s
# 40 1.041840 2 C px 134 0.949847 5 O s
#
# Vector 212 Occ=0.000000D+00 E= 4.245959D+00
# MO Center= -9.3D-02, -1.1D+00, -1.2D+00, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.834182 3 C s 245 1.819643 13 H s
# 14 -1.694873 1 C s 163 -1.647599 6 O s
# 109 -1.545889 4 Cl s 68 1.364768 3 C s
# 12 -1.286350 1 C py 43 -1.129763 2 C s
# 235 1.130383 12 H s 41 0.951909 2 C py
#
# Vector 213 Occ=0.000000D+00 E= 4.287527D+00
# MO Center= -6.0D-01, -8.5D-01, -1.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.377277 2 C s 134 2.793650 5 O s
# 14 -2.777372 1 C s 72 -2.143374 3 C s
# 40 1.515923 2 C px 235 -1.469971 12 H s
# 93 -1.081082 4 Cl s 151 -1.036102 5 O dyy
# 39 -0.881656 2 C s 238 -0.854707 12 H py
#
# Vector 214 Occ=0.000000D+00 E= 4.299509D+00
# MO Center= -9.2D-02, 2.2D-02, -5.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.865432 2 C s 43 4.169253 2 C s
# 41 3.526141 2 C py 35 -2.654537 2 C s
# 204 2.384453 9 H s 56 -2.170110 2 C dyy
# 134 -2.070324 5 O s 45 1.875676 2 C py
# 68 -1.640395 3 C s 14 -1.472085 1 C s
#
# Vector 215 Occ=0.000000D+00 E= 4.352157D+00
# MO Center= 9.8D-02, -1.1D+00, -2.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.514782 3 C s 14 -1.933728 1 C s
# 68 1.815067 3 C s 42 -1.701401 2 C pz
# 39 1.513667 2 C s 184 1.519813 7 H s
# 38 1.098680 2 C pz 6 -1.000508 1 C s
# 41 -0.912156 2 C py 235 -0.911364 12 H s
#
# Vector 216 Occ=0.000000D+00 E= 4.575439D+00
# MO Center= 1.8D-01, 1.5D+00, 8.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.772155 4 Cl s 92 6.204934 4 Cl s
# 119 -4.388277 4 Cl dxx 124 -4.367920 4 Cl dzz
# 122 -4.337989 4 Cl dyy 109 -4.036803 4 Cl s
# 91 -3.607156 4 Cl s 72 3.078146 3 C s
# 113 -3.073848 4 Cl dxx 118 -3.081953 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.610240D+00
# MO Center= 5.1D-01, -2.5D-01, 3.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 4.144197 4 Cl s 72 -2.872799 3 C s
# 68 -2.092239 3 C s 43 -1.983228 2 C s
# 92 1.987636 4 Cl s 124 -1.563202 4 Cl dzz
# 119 -1.495999 4 Cl dxx 122 -1.360774 4 Cl dyy
# 205 1.301648 9 H s 215 1.260790 10 H s
#
# Vector 218 Occ=0.000000D+00 E= 4.804239D+00
# MO Center= 5.9D-01, -3.6D-01, 3.8D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.634499 3 C s 14 -2.300965 1 C s
# 43 -1.524795 2 C s 38 -1.499390 2 C pz
# 109 -1.496271 4 Cl s 42 -1.090636 2 C pz
# 67 -0.939638 3 C pz 6 -0.922936 1 C s
# 215 -0.913400 10 H s 9 -0.859159 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.957446D+00
# MO Center= 1.6D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.955024 2 C s 72 -3.224196 3 C s
# 39 -1.650788 2 C s 14 -1.588844 1 C s
# 205 -1.399774 9 H s 37 1.232830 2 C py
# 68 1.126387 3 C s 206 -1.082796 9 H s
# 109 1.037621 4 Cl s 208 1.022502 9 H py
#
# Vector 220 Occ=0.000000D+00 E= 5.038688D+00
# MO Center= 4.4D-01, -2.6D-01, 4.2D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.177513 2 C s 10 -0.989755 1 C s
# 65 0.917313 3 C px 43 -0.830222 2 C s
# 184 0.809901 7 H s 224 0.765919 11 H s
# 78 0.662111 3 C dxz 7 -0.645529 1 C px
# 68 -0.642791 3 C s 217 0.631661 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.087397D+00
# MO Center= 4.1D-01, -1.1D+00, -1.3D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.719575 2 C s 72 -1.011945 3 C s
# 14 -1.006414 1 C s 161 -0.924000 6 O py
# 134 -0.893307 5 O s 162 0.816117 6 O pz
# 17 -0.769223 1 C pz 157 0.742283 6 O py
# 196 -0.742534 8 H s 109 -0.737134 4 Cl s
#
# Vector 222 Occ=0.000000D+00 E= 5.133019D+00
# MO Center= 5.9D-01, -7.7D-01, -6.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.152473 2 C s 196 1.051150 8 H s
# 15 0.977285 1 C px 72 0.977771 3 C s
# 14 -0.958615 1 C s 65 -0.926747 3 C px
# 46 -0.892880 2 C pz 16 -0.842140 1 C py
# 7 -0.833570 1 C px 44 -0.834705 2 C px
#
# Vector 223 Occ=0.000000D+00 E= 5.193515D+00
# MO Center= -1.1D+00, -7.0D-01, -9.1D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 -1.528344 5 O pz 68 1.499978 3 C s
# 14 1.408155 1 C s 46 1.358284 2 C pz
# 129 1.160086 5 O pz 137 1.142282 5 O pz
# 42 -1.030239 2 C pz 10 -0.999837 1 C s
# 109 -0.890873 4 Cl s 45 0.833296 2 C py
#
# Vector 224 Occ=0.000000D+00 E= 5.582255D+00
# MO Center= -1.1D+00, -7.2D-01, 1.0D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.855157 2 C s 134 -1.583911 5 O s
# 131 1.530338 5 O px 10 -1.442025 1 C s
# 35 -1.299319 2 C s 53 -1.176741 2 C dxx
# 127 -1.048510 5 O px 72 1.022071 3 C s
# 68 -0.962205 3 C s 36 0.936633 2 C px
#
# Vector 225 Occ=0.000000D+00 E= 5.614337D+00
# MO Center= 2.3D-01, -1.4D+00, -1.8D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.930785 1 C s 162 1.322199 6 O pz
# 161 0.993486 6 O py 8 0.949453 1 C py
# 158 -0.906359 6 O pz 138 -0.899557 5 O s
# 57 0.823764 2 C dyz 25 -0.816625 1 C dxy
# 6 -0.809536 1 C s 177 0.740193 6 O dxx
#
# Vector 226 Occ=0.000000D+00 E= 5.986689D+00
# MO Center= -5.4D-01, -1.1D+00, -1.2D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.084874 2 C s 72 -2.189840 3 C s
# 160 -1.456553 6 O px 39 -1.258823 2 C s
# 244 -1.165474 13 H s 41 -1.144252 2 C py
# 132 -1.148854 5 O py 45 0.984568 2 C py
# 204 -0.976825 9 H s 177 0.936964 6 O dxx
#
# Vector 227 Occ=0.000000D+00 E= 6.009435D+00
# MO Center= -8.1D-01, -9.7D-01, -8.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.418815 2 C s 234 -1.400687 12 H s
# 132 1.374416 5 O py 160 -1.250538 6 O px
# 244 -1.194330 13 H s 56 -1.117854 2 C dyy
# 14 0.982868 1 C s 151 0.917426 5 O dyy
# 204 0.877047 9 H s 177 0.843861 6 O dxx
#
# Vector 228 Occ=0.000000D+00 E= 6.917865D+00
# MO Center= -5.2D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.745514 2 C s 14 -2.181367 1 C s
# 146 1.271008 5 O dyz 10 -1.220106 1 C s
# 172 -1.096443 6 O dxy 173 0.811355 6 O dxz
# 152 -0.794820 5 O dyz 41 0.692233 2 C py
# 45 0.681749 2 C py 72 -0.678818 3 C s
#
# Vector 229 Occ=0.000000D+00 E= 6.953733D+00
# MO Center= -6.9D-01, -1.1D+00, -9.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.420401 5 O dyz 43 1.349951 2 C s
# 72 -1.233414 3 C s 39 1.128634 2 C s
# 172 1.003491 6 O dxy 152 -0.915203 5 O dyz
# 10 -0.799795 1 C s 173 -0.796077 6 O dxz
# 178 -0.637475 6 O dxy 57 0.527332 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.032921D+00
# MO Center= -5.9D-01, -1.2D+00, -1.0D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.389660 3 C s 144 1.192123 5 O dxz
# 10 -1.182909 1 C s 150 -0.851843 5 O dxz
# 43 -0.726820 2 C s 134 -0.638623 5 O s
# 174 -0.636761 6 O dyy 176 0.626152 6 O dzz
# 55 -0.584502 2 C dxz 143 0.573740 5 O dxy
#
# Vector 231 Occ=0.000000D+00 E= 7.049816D+00
# MO Center= -5.2D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 144 -1.127324 5 O dxz 10 1.055722 1 C s
# 134 -0.947027 5 O s 14 0.872830 1 C s
# 42 -0.860252 2 C pz 150 0.801300 5 O dxz
# 173 0.640838 6 O dxz 72 -0.613858 3 C s
# 174 -0.600923 6 O dyy 176 0.597060 6 O dzz
#
# Vector 232 Occ=0.000000D+00 E= 7.124149D+00
# MO Center= -1.1D+00, -8.8D-01, -3.5D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.915314 2 C s 134 1.646048 5 O s
# 143 -1.426799 5 O dxy 234 -1.239969 12 H s
# 43 -1.227477 2 C s 10 -1.161274 1 C s
# 136 1.156263 5 O py 149 1.089925 5 O dxy
# 35 -0.953388 2 C s 54 0.866360 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.178535D+00
# MO Center= -3.6D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.924675 1 C s 163 -1.873695 6 O s
# 43 -1.752112 2 C s 173 -1.265733 6 O dxz
# 144 -1.113063 5 O dxz 179 0.981749 6 O dxz
# 244 0.931912 13 H s 164 0.872554 6 O px
# 150 0.864384 5 O dxz 175 0.799472 6 O dyz
#
# Vector 234 Occ=0.000000D+00 E= 7.272091D+00
# MO Center= 1.4D-01, -1.6D+00, -2.0D+00, r^2= 7.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.446642 6 O s 43 -1.993587 2 C s
# 175 -1.548607 6 O dyz 181 1.429152 6 O dyz
# 6 -1.265124 1 C s 244 -1.240784 13 H s
# 166 1.170861 6 O pz 10 -1.134674 1 C s
# 134 1.094113 5 O s 14 1.039059 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299828D+00
# MO Center= -1.2D+00, -8.5D-01, -2.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.369478 5 O s 43 -2.159097 2 C s
# 135 1.395724 5 O px 234 -1.297928 12 H s
# 40 1.284952 2 C px 35 -1.221792 2 C s
# 153 -1.101879 5 O dzz 143 1.075093 5 O dxy
# 138 0.950143 5 O s 149 -0.929528 5 O dxy
#
# Vector 236 Occ=0.000000D+00 E= 7.486709D+00
# MO Center= -1.0D+00, -9.7D-01, -5.1D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.242789 2 C s 138 -1.677494 5 O s
# 234 -1.645396 12 H s 135 -1.387921 5 O px
# 39 1.375917 2 C s 136 1.239156 5 O py
# 40 -1.109875 2 C px 10 1.037596 1 C s
# 151 1.035228 5 O dyy 145 -0.941119 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.492279D+00
# MO Center= -1.9D-01, -1.4D+00, -1.6D+00, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.570708 2 C s 244 1.822564 13 H s
# 14 -1.572293 1 C s 164 1.515519 6 O px
# 72 -1.147580 3 C s 45 1.008868 2 C py
# 234 -0.988590 12 H s 171 0.969319 6 O dxx
# 177 -0.954625 6 O dxx 163 -0.915911 6 O s
#
# Vector 238 Occ=0.000000D+00 E= 8.758178D+00
# MO Center= 4.8D-01, 7.0D-02, 1.2D+00, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.107999 3 C s 64 6.023147 3 C s
# 76 -3.137447 3 C dxx 79 -3.129910 3 C dyy
# 81 -3.124258 3 C dzz 82 -2.753975 3 C dxx
# 87 -2.739688 3 C dzz 85 -2.694794 3 C dyy
# 10 -2.056832 1 C s 72 1.926361 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.841626D+00
# MO Center= -1.7D-02, -8.2D-01, 1.6D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.790748 2 C s 35 5.174563 2 C s
# 56 -3.385512 2 C dyy 53 -3.223150 2 C dxx
# 10 -3.199122 1 C s 47 -3.159628 2 C dxx
# 50 -3.148959 2 C dyy 52 -3.130524 2 C dzz
# 58 -3.092715 2 C dzz 68 -2.568705 3 C s
#
# Vector 240 Occ=0.000000D+00 E= 8.843079D+00
# MO Center= 6.4D-01, -6.2D-01, -1.0D+00, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.495714 1 C s 6 5.641352 1 C s
# 43 -4.211082 2 C s 14 4.181683 1 C s
# 18 -3.104130 1 C dxx 21 -3.110464 1 C dyy
# 23 -3.100319 1 C dzz 24 -2.957774 1 C dxx
# 27 -2.870634 1 C dyy 29 -2.848542 1 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434150D+01
# MO Center= 1.4D-01, 1.9D+00, 9.3D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.372077 4 Cl s 92 4.867361 4 Cl s
# 90 -3.142729 4 Cl s 113 -2.637939 4 Cl dxx
# 116 -2.645382 4 Cl dyy 118 -2.637589 4 Cl dzz
# 119 -2.115438 4 Cl dxx 124 -2.116148 4 Cl dzz
# 122 -2.082171 4 Cl dyy 109 -1.644639 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776682D+01
# MO Center= 2.2D-01, -1.6D+00, -2.1D+00, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.717601 6 O s 163 6.224037 6 O s
# 43 -5.402581 2 C s 14 5.186625 1 C s
# 174 -3.313402 6 O dyy 171 -3.295326 6 O dxx
# 176 -3.311342 6 O dzz 167 -3.144376 6 O s
# 182 -2.727381 6 O dzz 180 -2.713290 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781810D+01
# MO Center= -1.5D+00, -7.5D-01, 1.1D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.641052 5 O s 134 6.580625 5 O s
# 43 5.534204 2 C s 138 -3.877224 5 O s
# 142 -3.311053 5 O dxx 147 -3.320448 5 O dzz
# 145 -3.303709 5 O dyy 148 -2.801651 5 O dxx
# 153 -2.780960 5 O dzz 151 -2.758587 5 O dyy
#
# Vector 244 Occ=0.000000D+00 E= 2.601888D+01
# MO Center= 1.4D-01, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.234652 4 Cl px 94 3.209371 4 Cl px
# 100 -2.311485 4 Cl px 103 1.269343 4 Cl px
# 99 -1.174939 4 Cl pz 96 -1.165756 4 Cl pz
# 102 0.839805 4 Cl pz 106 -0.617069 4 Cl px
# 105 -0.462875 4 Cl pz 196 -0.425106 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.615500D+01
# MO Center= 1.4D-01, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.363918 2 C s 99 -3.259175 4 Cl pz
# 96 -3.237650 4 Cl pz 102 2.351795 4 Cl pz
# 72 -2.098594 3 C s 39 -1.943842 2 C s
# 14 -1.678728 1 C s 105 -1.328519 4 Cl pz
# 97 -1.145697 4 Cl px 94 -1.138189 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.718621D+01
# MO Center= 1.4D-01, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.540174 4 Cl py 98 3.529783 4 Cl py
# 101 -2.768520 4 Cl py 104 2.035608 4 Cl py
# 39 1.847394 2 C s 68 1.631468 3 C s
# 93 -1.131414 4 Cl s 70 0.916201 3 C py
# 92 0.779902 4 Cl s 10 -0.697544 1 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.505276D+01
# MO Center= 4.1D-01, -3.6D-02, 1.1D+00, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.618989 3 C s 64 5.169572 3 C s
# 39 4.571860 2 C s 60 -4.198258 3 C s
# 43 -3.543811 2 C s 14 2.994308 1 C s
# 85 -2.855782 3 C dyy 87 -2.699603 3 C dzz
# 82 -2.677264 3 C dxx 79 -2.595763 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550394D+01
# MO Center= 5.0D-01, -6.2D-01, -6.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.307138 1 C s 39 6.733189 2 C s
# 6 4.652782 1 C s 2 -3.839157 1 C s
# 68 -3.810599 3 C s 14 3.577686 1 C s
# 43 -3.225406 2 C s 24 -2.652028 1 C dxx
# 29 -2.653345 1 C dzz 27 -2.473568 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587332D+01
# MO Center= 2.0D-01, -7.1D-01, -1.3D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.545911 2 C s 10 -7.156877 1 C s
# 68 -3.892762 3 C s 35 3.757400 2 C s
# 31 -3.727903 2 C s 56 -2.992005 2 C dyy
# 53 -2.868927 2 C dxx 58 -2.800388 2 C dzz
# 2 2.458004 1 C s 50 -2.310927 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.730869D+01
# MO Center= 1.2D-01, -1.6D+00, -2.0D+00, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.992715 6 O s 159 5.175907 6 O s
# 14 5.122700 1 C s 43 -4.815830 2 C s
# 155 -4.207933 6 O s 167 -3.304199 6 O s
# 154 2.624999 6 O s 180 -2.392753 6 O dyy
# 182 -2.400906 6 O dzz 177 -2.372500 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771219D+01
# MO Center= -1.4D+00, -8.0D-01, -1.2D-01, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.161063 2 C s 134 6.517480 5 O s
# 130 5.141624 5 O s 126 -4.240084 5 O s
# 138 -4.238914 5 O s 14 -4.029854 1 C s
# 125 2.632002 5 O s 148 -2.524505 5 O dxx
# 151 -2.482791 5 O dyy 153 -2.486600 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211144D+02
# MO Center= 1.4D-01, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979121 4 Cl s 90 -1.766635 4 Cl s
# 88 -1.555298 4 Cl s 93 1.205073 4 Cl s
# 92 1.088158 4 Cl s 91 0.776260 4 Cl s
# 113 -0.623819 4 Cl dxx 116 -0.625228 4 Cl dyy
# 118 -0.623742 4 Cl dzz 119 -0.469922 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.00543865 y = 0.12174014 z = 0.04330236
#
# moments of inertia (a.u.)
# ------------------
# 1223.461440269831 -55.784682608178 15.359025980602
# -55.784682608178 725.974618843918 -447.230048946593
# 15.359025980602 -447.230048946593 868.562149952812
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.188634 -0.351729 -0.351729 0.892092
# 1 0 1 0 0.098785 -0.634331 -0.634331 1.367447
# 1 0 0 1 0.636314 -0.201485 -0.201485 1.039285
#
# 2 2 0 0 -32.002043 -70.359164 -70.359164 108.716285
# 2 1 1 0 -1.077867 -13.820830 -13.820830 26.563792
# 2 1 0 1 2.804633 4.250259 4.250259 -5.695885
# 2 0 2 0 -36.267756 -192.585318 -192.585318 348.902880
# 2 0 1 1 -3.885104 -114.558200 -114.558200 225.231296
# 2 0 0 2 -34.953116 -164.928181 -164.928181 294.903246
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.241134 -1.205368 -2.196649 0.002070 0.001842 0.001151
# 2 C -0.062637 -1.550651 0.350060 0.001676 -0.002835 0.001347
# 3 C 0.885194 0.192473 2.425379 -0.000373 0.003162 -0.000079
# 4 Cl 0.258536 3.511757 1.754234 0.000155 0.000139 -0.000043
# 5 O -2.739284 -1.393494 0.044414 0.000771 -0.000556 -0.000165
# 6 O 0.420431 -3.064129 -3.954670 0.001923 -0.000082 -0.001722
# 7 H 3.276017 -1.441923 -2.002778 -0.001009 -0.000548 -0.000184
# 8 H 0.862767 0.699667 -2.904420 -0.000938 -0.000292 0.000802
# 9 H 0.276203 -3.482248 0.986836 -0.000904 0.000881 -0.001130
# 10 H 2.909484 0.007478 2.690900 -0.001254 -0.001102 0.000564
# 11 H -0.072551 -0.217983 4.186933 0.001101 -0.000774 -0.001246
# 12 H -3.195579 0.364175 -0.154644 -0.000975 0.001506 -0.000024
# 13 H -1.390687 -3.219313 -3.776222 -0.002243 -0.001340 0.000729
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 98.24 |
# ----------------------------------------
# | WALL | 0.12 | 98.29 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 2 -729.30224410 -5.1D-04 0.00241 0.00064 0.01775 0.05813 1371.8
#
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52498 -0.00082
# 2 Stretch 1 6 1.42182 0.00173
# 3 Stretch 1 7 1.08891 -0.00095
# 4 Stretch 1 8 1.09391 -0.00037
# 5 Stretch 2 3 1.51938 0.00016
# 6 Stretch 2 5 1.42805 0.00028
# 7 Stretch 2 9 1.09110 -0.00132
# 8 Stretch 3 4 1.82246 0.00011
# 9 Stretch 3 10 1.08481 -0.00107
# 10 Stretch 3 11 1.08305 -0.00143
# 11 Stretch 5 12 0.96671 0.00169
# 12 Stretch 6 13 0.96654 0.00241
# 13 Bend 1 2 3 114.62439 -0.00009
# 14 Bend 1 2 5 109.97827 -0.00009
# 15 Bend 1 2 9 108.10853 0.00000
# 16 Bend 1 6 13 107.32141 0.00042
# 17 Bend 2 1 6 110.92494 0.00013
# 18 Bend 2 1 7 110.50912 0.00034
# 19 Bend 2 1 8 109.27977 -0.00082
# 20 Bend 2 3 4 112.59435 0.00038
# 21 Bend 2 3 10 111.39593 -0.00027
# 22 Bend 2 3 11 110.23560 -0.00048
# 23 Bend 2 5 12 108.42825 0.00053
# 24 Bend 3 2 5 111.95867 -0.00008
# 25 Bend 3 2 9 106.93394 0.00032
# 26 Bend 4 3 10 106.97135 0.00020
# 27 Bend 4 3 11 106.01391 0.00030
# 28 Bend 5 2 9 104.62739 -0.00004
# 29 Bend 6 1 7 106.50958 -0.00035
# 30 Bend 6 1 8 110.95299 0.00038
# 31 Bend 7 1 8 108.61458 0.00036
# 32 Bend 10 3 11 109.42116 -0.00009
# 33 Torsion 1 2 3 4 64.18670 -0.00021
# 34 Torsion 1 2 3 10 -55.98628 -0.00053
# 35 Torsion 1 2 3 11 -177.65786 0.00010
# 36 Torsion 1 2 5 12 -76.60366 0.00000
# 37 Torsion 2 1 6 13 43.06407 -0.00068
# 38 Torsion 3 2 1 6 174.33092 0.00002
# 39 Torsion 3 2 1 7 56.43558 0.00016
# 40 Torsion 3 2 1 8 -63.02983 0.00003
# 41 Torsion 3 2 5 12 52.04928 -0.00025
# 42 Torsion 4 3 2 5 -61.97339 0.00006
# 43 Torsion 4 3 2 9 -176.01404 -0.00004
# 44 Torsion 5 2 1 6 -58.48959 -0.00023
# 45 Torsion 5 2 1 7 -176.38493 -0.00009
# 46 Torsion 5 2 1 8 64.14966 -0.00023
# 47 Torsion 5 2 3 10 177.85363 -0.00027
# 48 Torsion 5 2 3 11 56.18206 0.00036
# 49 Torsion 6 1 2 9 55.18787 -0.00032
# 50 Torsion 7 1 2 9 -62.70747 -0.00018
# 51 Torsion 7 1 6 13 163.36581 -0.00041
# 52 Torsion 8 1 2 9 177.82712 -0.00032
# 53 Torsion 8 1 6 13 -78.60011 0.00001
# 54 Torsion 9 2 3 10 63.81298 -0.00036
# 55 Torsion 9 2 3 11 -57.85859 0.00026
# 56 Torsion 9 2 5 12 167.50416 0.00006
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 1372.1
# Time prior to 1st pass: 1372.1
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3022906235 -1.04D+03 1.53D-04 4.13D-04 1405.6
# d= 0,ls=0.0,diis 2 -729.3023480878 -5.75D-05 3.31D-05 2.83D-05 1439.6
# d= 0,ls=0.0,diis 3 -729.3023446598 3.43D-06 2.20D-05 6.87D-05 1473.1
# d= 0,ls=0.0,diis 4 -729.3023508523 -6.19D-06 7.41D-06 3.81D-07 1506.6
# d= 0,ls=0.0,diis 5 -729.3023508845 -3.22D-08 3.92D-06 4.38D-08 1540.1
#
#
# Total DFT energy = -729.302350884450
# One electron energy = -1616.164434431547
# Coulomb energy = 641.791035741775
# Exchange-Corr. energy = -64.377016853795
# Nuclear repulsion energy = 309.448064659117
#
# Numeric. integr. density = 57.999970209320
#
# Total iterative time = 168.0s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015598D+02
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915360D+01
# MO Center= -1.5D+00, -7.4D-01, 2.6D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037246 5 O s 43 0.033248 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913376D+01
# MO Center= 2.2D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.038506 2 C s 14 0.034984 1 C s
# 163 0.034587 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025346D+01
# MO Center= 1.2D-02, -7.3D-01, 2.9D-01, r^2= 2.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.537850 2 C s 31 0.430994 2 C s
# 59 0.173981 3 C s 60 0.139607 3 C s
# 39 0.085101 2 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025306D+01
# MO Center= 4.2D-01, 1.2D-02, 1.2D+00, r^2= 2.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.537793 3 C s 60 0.431204 3 C s
# 30 -0.174076 2 C s 31 -0.139416 2 C s
# 68 0.068272 3 C s 64 0.026311 3 C s
# 39 -0.025585 2 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023021D+01
# MO Center= 6.6D-01, -6.4D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453001 1 C s
# 10 0.071669 1 C s 6 0.028576 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473870D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612211 4 Cl s 90 0.500755 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.238124D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.189576 4 Cl py 98 0.321676 4 Cl py
# 96 -0.233548 4 Cl pz 94 -0.227661 4 Cl px
# 99 -0.063150 4 Cl pz 97 -0.061560 4 Cl px
# 101 0.051094 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228844D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.901665 4 Cl px 96 0.777130 4 Cl pz
# 95 0.325145 4 Cl py 97 0.243740 4 Cl px
# 99 0.210077 4 Cl pz 98 0.087897 4 Cl py
# 100 0.038098 4 Cl px 102 0.032827 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228428D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.929602 4 Cl pz 94 -0.811046 4 Cl px
# 99 0.251289 4 Cl pz 97 -0.219240 4 Cl px
# 102 0.039240 4 Cl pz 100 -0.034240 4 Cl px
# 95 0.027295 4 Cl py
#
# Vector 11 Occ=2.000000D+00 E=-1.057610D+00
# MO Center= -9.4D-01, -7.5D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.449706 5 O s 134 0.297907 5 O s
# 159 0.200645 6 O s 35 0.160145 2 C s
# 126 -0.152345 5 O s 163 0.130363 6 O s
# 125 -0.098829 5 O s 6 0.092021 1 C s
# 233 0.079636 12 H s 155 -0.068286 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.025936D+00
# MO Center= -1.2D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.470215 6 O s 163 0.303946 6 O s
# 130 -0.230716 5 O s 155 -0.158173 6 O s
# 134 -0.153818 5 O s 6 0.124470 1 C s
# 43 -0.104934 2 C s 154 -0.102560 6 O s
# 243 0.083134 13 H s 126 0.077707 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.726032D-01
# MO Center= 2.1D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.556058 4 Cl s 91 -0.311369 4 Cl s
# 64 0.270529 3 C s 93 0.210494 4 Cl s
# 90 -0.172569 4 Cl s 130 -0.100925 5 O s
# 60 -0.095008 3 C s 109 0.094189 4 Cl s
# 35 0.087814 2 C s 89 0.084523 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754718D-01
# MO Center= 1.4D-01, -1.6D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.344975 4 Cl s 35 -0.306970 2 C s
# 6 -0.208679 1 C s 91 -0.191808 4 Cl s
# 64 -0.168370 3 C s 43 0.148474 2 C s
# 93 0.143979 4 Cl s 130 0.136905 5 O s
# 159 0.111652 6 O s 31 0.108598 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.940248D-01
# MO Center= 4.4D-01, -2.6D-01, -8.7D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.319469 1 C s 64 -0.290106 3 C s
# 92 0.229565 4 Cl s 91 -0.129039 4 Cl s
# 159 -0.128464 6 O s 93 0.120284 4 Cl s
# 68 -0.112750 3 C s 2 -0.110459 1 C s
# 38 -0.110246 2 C pz 60 0.099387 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.289091D-01
# MO Center= -1.6D-01, -5.1D-01, 9.1D-03, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.250873 2 C s 64 -0.208359 3 C s
# 43 -0.186597 2 C s 6 -0.168137 1 C s
# 92 0.158584 4 Cl s 131 0.140261 5 O px
# 132 -0.128420 5 O py 234 -0.101704 12 H s
# 93 0.100027 4 Cl s 127 0.095302 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.406005D-01
# MO Center= -4.1D-02, -8.6D-01, -7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.203929 6 O px 156 0.141066 6 O px
# 43 0.134731 2 C s 164 0.131718 6 O px
# 244 -0.129023 13 H s 132 -0.124842 5 O py
# 9 -0.117881 1 C pz 37 -0.111239 2 C py
# 8 -0.108229 1 C py 67 0.106849 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.107583D-01
# MO Center= -1.1D-01, -5.1D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.171987 5 O px 36 0.157039 2 C px
# 135 -0.132671 5 O px 127 -0.116923 5 O px
# 8 -0.110363 1 C py 194 -0.107838 8 H s
# 32 0.107237 2 C px 234 0.104512 12 H s
# 132 0.103334 5 O py 204 0.102459 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.021128D-01
# MO Center= 1.3D-01, -2.9D-01, 5.1D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.199243 3 C px 214 0.160309 10 H s
# 61 0.141624 3 C px 38 -0.129911 2 C pz
# 69 0.120241 3 C px 132 -0.120291 5 O py
# 134 0.120336 5 O s 213 0.118727 10 H s
# 37 -0.111240 2 C py 14 -0.102219 1 C s
#
# Vector 20 Occ=2.000000D+00 E=-4.607708D-01
# MO Center= 2.3D-01, -3.5D-01, -3.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.154917 4 Cl py 8 0.146790 1 C py
# 160 -0.142818 6 O px 67 0.114641 3 C pz
# 194 0.103223 8 H s 224 0.103004 11 H s
# 4 0.101540 1 C py 7 0.100914 1 C px
# 95 -0.100579 4 Cl py 162 -0.100681 6 O pz
#
# Vector 21 Occ=2.000000D+00 E=-4.594328D-01
# MO Center= 1.6D-01, -4.1D-01, 1.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.152694 3 C pz 224 0.144429 11 H s
# 162 0.130834 6 O pz 7 -0.119685 1 C px
# 65 -0.116446 3 C px 166 0.108270 6 O pz
# 223 0.108411 11 H s 63 0.106539 3 C pz
# 71 0.106347 3 C pz 38 -0.103417 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.372357D-01
# MO Center= 5.5D-01, -1.7D-01, -3.8D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.223620 4 Cl py 161 0.169695 6 O py
# 7 -0.158148 1 C px 184 -0.148796 7 H s
# 95 -0.146239 4 Cl py 66 -0.136378 3 C py
# 165 0.133997 6 O py 9 -0.129525 1 C pz
# 93 0.127011 4 Cl s 157 0.115177 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.047515D-01
# MO Center= -1.7D-01, -1.3D-01, 2.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.268635 4 Cl py 131 0.193101 5 O px
# 95 -0.174358 4 Cl py 135 0.158510 5 O px
# 127 0.131308 5 O px 101 0.130152 4 Cl py
# 107 0.126114 4 Cl py 93 0.114805 4 Cl s
# 161 -0.111217 6 O py 39 -0.104983 2 C s
#
# Vector 24 Occ=2.000000D+00 E=-3.681385D-01
# MO Center= -2.6D-01, -7.0D-01, -2.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.283018 2 C s 72 -0.220664 3 C s
# 132 0.178742 5 O py 162 -0.175590 6 O pz
# 204 0.161119 9 H s 37 -0.157295 2 C py
# 166 -0.154343 6 O pz 136 0.144109 5 O py
# 134 -0.142873 5 O s 105 0.129427 4 Cl pz
#
# Vector 25 Occ=2.000000D+00 E=-3.544517D-01
# MO Center= -2.1D-01, -1.0D+00, -9.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.182410 5 O pz 160 -0.179823 6 O px
# 163 -0.178002 6 O s 137 0.167307 5 O pz
# 162 0.163258 6 O pz 166 0.139286 6 O pz
# 132 0.138174 5 O py 164 -0.137952 6 O px
# 159 -0.127045 6 O s 129 0.125920 5 O pz
#
# Vector 26 Occ=2.000000D+00 E=-3.281683D-01
# MO Center= -5.4D-03, 1.2D+00, 6.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 105 0.410426 4 Cl pz 43 0.396150 2 C s
# 108 0.285279 4 Cl pz 96 -0.255600 4 Cl pz
# 103 0.222095 4 Cl px 72 -0.193941 3 C s
# 102 0.193538 4 Cl pz 106 0.156142 4 Cl px
# 104 0.149534 4 Cl py 94 -0.137545 4 Cl px
#
# Vector 27 Occ=2.000000D+00 E=-3.209745D-01
# MO Center= 1.7D-01, 1.3D+00, 7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.432269 4 Cl px 106 0.299137 4 Cl px
# 105 -0.272700 4 Cl pz 94 -0.268370 4 Cl px
# 100 0.203511 4 Cl px 108 -0.191000 4 Cl pz
# 96 0.169801 4 Cl pz 102 -0.128993 4 Cl pz
# 196 0.106990 8 H s 224 0.102671 11 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.139774D-01
# MO Center= -4.8D-01, -4.7D-01, -2.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.303069 5 O pz 137 0.293956 5 O pz
# 129 0.209774 5 O pz 72 0.194175 3 C s
# 103 -0.191414 4 Cl px 161 -0.156927 6 O py
# 43 -0.154329 2 C s 165 -0.136763 6 O py
# 106 -0.135220 4 Cl px 42 -0.117845 2 C pz
#
# Vector 29 Occ=2.000000D+00 E=-2.806667D-01
# MO Center= 8.6D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.291461 2 C s 162 0.246749 6 O pz
# 166 0.242604 6 O pz 161 -0.229869 6 O py
# 14 -0.214054 1 C s 165 -0.214730 6 O py
# 158 0.170871 6 O pz 105 0.161482 4 Cl pz
# 157 -0.158345 6 O py 133 -0.137127 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.826835D-02
# MO Center= 2.8D-01, 6.6D-01, 1.0D+00, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.974915 3 C s 109 -2.238173 4 Cl s
# 43 -1.231252 2 C s 74 1.100296 3 C py
# 111 0.890800 4 Cl py 216 -0.809829 10 H s
# 196 0.633189 8 H s 68 0.581800 3 C s
# 45 -0.565800 2 C py 226 -0.505284 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.592087D-02
# MO Center= 2.3D-01, -2.1D-01, 7.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.279332 1 C s 72 3.140214 3 C s
# 43 -1.461719 2 C s 226 -1.190211 11 H s
# 206 -0.946561 9 H s 216 -0.910564 10 H s
# 45 -0.775401 2 C py 196 -0.680452 8 H s
# 186 -0.525518 7 H s 236 -0.508200 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.438259D-03
# MO Center= -3.2D-01, -4.9D-03, -4.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.699863 10 H s 72 1.175245 3 C s
# 109 -1.136301 4 Cl s 73 -1.130365 3 C px
# 236 -0.967316 12 H s 46 -0.952633 2 C pz
# 246 -0.937351 13 H s 186 0.761839 7 H s
# 14 -0.726444 1 C s 111 0.635504 4 Cl py
#
# Vector 33 Occ=0.000000D+00 E= 1.142186D-02
# MO Center= 1.7D-01, -8.0D-01, 3.2D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.581367 1 C s 226 2.387554 11 H s
# 43 -2.106834 2 C s 206 -1.872042 9 H s
# 45 -1.638636 2 C py 186 -1.474688 7 H s
# 72 -1.051525 3 C s 73 0.840240 3 C px
# 236 0.833936 12 H s 246 -0.755491 13 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.306459D-02
# MO Center= 5.5D-01, -1.0D+00, 2.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.516258 9 H s 43 -2.454851 2 C s
# 45 1.939729 2 C py 14 1.892906 1 C s
# 186 -1.456439 7 H s 216 -1.358170 10 H s
# 226 1.192119 11 H s 196 -1.119617 8 H s
# 73 0.886964 3 C px 205 0.727307 9 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.537747D-02
# MO Center= 2.6D-01, 5.2D-01, -2.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.601483 1 C s 43 -7.881197 2 C s
# 196 -4.033219 8 H s 226 -3.392618 11 H s
# 216 3.005472 10 H s 45 -1.929473 2 C py
# 72 1.891461 3 C s 73 -1.849302 3 C px
# 236 1.577123 12 H s 15 -1.397787 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.796565D-02
# MO Center= 6.5D-01, -4.4D-01, 4.3D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.576412 2 C s 72 -11.524723 3 C s
# 216 3.154274 10 H s 186 -2.741521 7 H s
# 75 2.547819 3 C pz 45 2.014898 2 C py
# 246 1.759654 13 H s 15 1.539519 1 C px
# 14 -1.407866 1 C s 109 1.250012 4 Cl s
#
# Vector 37 Occ=0.000000D+00 E= 4.735837D-02
# MO Center= 7.9D-01, -1.2D-01, -3.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 3.908483 7 H s 206 -3.882964 9 H s
# 196 -3.522867 8 H s 226 3.091092 11 H s
# 43 3.075601 2 C s 45 -2.743182 2 C py
# 14 -2.102507 1 C s 75 -1.513560 3 C pz
# 16 1.431907 1 C py 17 -1.301751 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.425358D-02
# MO Center= 5.7D-01, -3.3D-01, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.720003 3 C s 43 -8.233703 2 C s
# 44 -2.607799 2 C px 75 -2.432467 3 C pz
# 109 -2.264402 4 Cl s 186 -2.136923 7 H s
# 15 1.962184 1 C px 45 -1.879685 2 C py
# 196 1.635630 8 H s 73 -1.485966 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.049097D-02
# MO Center= 1.8D-01, 1.1D+00, 1.0D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.508813 3 C s 109 -4.163958 4 Cl s
# 43 -3.057809 2 C s 74 2.328773 3 C py
# 111 2.319367 4 Cl py 14 1.770568 1 C s
# 44 1.653318 2 C px 196 -1.514966 8 H s
# 226 -1.426945 11 H s 73 -1.308736 3 C px
#
# Vector 40 Occ=0.000000D+00 E= 8.109757D-02
# MO Center= 3.0D-01, -2.7D-01, 1.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.852975 2 C s 14 -9.149136 1 C s
# 72 -7.782137 3 C s 45 5.365888 2 C py
# 206 3.598653 9 H s 75 3.033120 3 C pz
# 17 -2.619308 1 C pz 138 -2.583530 5 O s
# 73 2.370919 3 C px 15 1.938801 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.065467D-02
# MO Center= -8.2D-02, 4.4D-01, -5.0D-03, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.440529 1 C s 43 -4.035471 2 C s
# 15 -3.265418 1 C px 17 3.177902 1 C pz
# 167 -2.247979 6 O s 46 2.045343 2 C pz
# 72 -1.722057 3 C s 138 -1.641533 5 O s
# 206 -1.646662 9 H s 75 1.484261 3 C pz
#
# Vector 42 Occ=0.000000D+00 E= 9.523205D-02
# MO Center= -1.5D-01, -4.2D-01, -1.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.306430 2 C s 72 -9.037458 3 C s
# 14 -8.448217 1 C s 75 4.365775 3 C pz
# 16 2.953977 1 C py 186 2.577009 7 H s
# 167 2.424898 6 O s 44 2.273354 2 C px
# 109 2.213668 4 Cl s 216 -2.148474 10 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.001154D-01
# MO Center= 2.9D-01, -4.7D-01, 4.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.751746 1 C s 206 -4.681880 9 H s
# 186 4.503218 7 H s 216 -3.122432 10 H s
# 15 -2.746355 1 C px 109 2.684137 4 Cl s
# 17 2.635604 1 C pz 75 2.578447 3 C pz
# 43 2.510944 2 C s 72 -2.513952 3 C s
#
# Vector 44 Occ=0.000000D+00 E= 1.086986D-01
# MO Center= 8.0D-01, -1.6D-01, 7.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.421899 3 C s 45 -3.798868 2 C py
# 206 -3.401386 9 H s 186 -2.955710 7 H s
# 15 2.915214 1 C px 14 -2.787678 1 C s
# 43 2.597715 2 C s 46 -2.345758 2 C pz
# 226 -2.200035 11 H s 216 -1.835752 10 H s
#
# Vector 45 Occ=0.000000D+00 E= 1.114190D-01
# MO Center= -6.7D-01, 1.0D+00, 2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.528478 2 C s 72 -6.928495 3 C s
# 44 2.715849 2 C px 236 2.726627 12 H s
# 14 -2.079674 1 C s 206 -1.943148 9 H s
# 110 1.693858 4 Cl px 112 1.531846 4 Cl pz
# 109 0.816520 4 Cl s 46 0.770231 2 C pz
#
# Vector 46 Occ=0.000000D+00 E= 1.167088D-01
# MO Center= 8.7D-01, 2.5D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.829331 3 C s 43 -6.596425 2 C s
# 16 -3.622230 1 C py 14 3.217973 1 C s
# 216 -3.192088 10 H s 109 -3.021352 4 Cl s
# 196 2.886291 8 H s 186 -2.693737 7 H s
# 15 1.559140 1 C px 112 -1.558310 4 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 1.187325D-01
# MO Center= -6.3D-03, -1.1D+00, -9.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.962695 3 C s 43 16.525258 2 C s
# 46 9.509407 2 C pz 45 7.217821 2 C py
# 73 5.677662 3 C px 74 5.031797 3 C py
# 216 -4.156418 10 H s 14 -2.672543 1 C s
# 109 -2.186553 4 Cl s 167 2.179779 6 O s
#
# Vector 48 Occ=0.000000D+00 E= 1.259835D-01
# MO Center= 7.4D-01, -2.9D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.071070 1 C s 226 5.969577 11 H s
# 43 -5.784116 2 C s 73 5.712274 3 C px
# 216 -4.810754 10 H s 72 -3.975102 3 C s
# 44 -3.738151 2 C px 186 -3.728664 7 H s
# 17 2.720639 1 C pz 196 2.521165 8 H s
#
# Vector 49 Occ=0.000000D+00 E= 1.275064D-01
# MO Center= 4.8D-01, 2.0D-02, 4.9D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 5.302681 2 C py 206 5.274126 9 H s
# 46 -4.528530 2 C pz 74 -3.870033 3 C py
# 196 -3.884573 8 H s 109 3.833163 4 Cl s
# 186 -3.738773 7 H s 15 3.374409 1 C px
# 43 2.549374 2 C s 17 -2.451912 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.388174D-01
# MO Center= 8.5D-02, 5.3D-01, -8.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 35.307106 1 C s 43 -22.930694 2 C s
# 46 10.070691 2 C pz 196 -8.400591 8 H s
# 15 -5.216443 1 C px 45 -3.338559 2 C py
# 167 -3.245890 6 O s 74 3.044875 3 C py
# 17 2.665865 1 C pz 236 2.180745 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441545D-01
# MO Center= 2.4D-01, -7.3D-01, 8.8D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.681889 2 C s 72 -30.316458 3 C s
# 206 -7.760323 9 H s 109 7.523553 4 Cl s
# 14 -7.368626 1 C s 226 5.384565 11 H s
# 44 4.856274 2 C px 196 -4.099511 8 H s
# 17 -3.821757 1 C pz 46 2.836801 2 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.492066D-01
# MO Center= 9.0D-01, -6.2D-01, 3.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 24.688811 3 C s 43 -13.435982 2 C s
# 14 -12.138068 1 C s 186 7.729279 7 H s
# 45 -7.223458 2 C py 75 -6.817566 3 C pz
# 216 -6.300372 10 H s 46 -6.193209 2 C pz
# 226 5.199687 11 H s 17 -5.045783 1 C pz
#
# Vector 53 Occ=0.000000D+00 E= 1.650298D-01
# MO Center= 1.4D-01, -3.7D-01, -2.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -22.314547 2 C s 14 21.212334 1 C s
# 46 8.251325 2 C pz 72 -8.208665 3 C s
# 109 7.187747 4 Cl s 17 5.890092 1 C pz
# 45 -4.155480 2 C py 138 4.145381 5 O s
# 75 3.366155 3 C pz 15 -3.149928 1 C px
#
# Vector 54 Occ=0.000000D+00 E= 1.728204D-01
# MO Center= 2.9D-01, -1.3D-01, -2.7D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 39.855886 2 C s 14 -18.590966 1 C s
# 72 -12.852754 3 C s 44 5.702253 2 C px
# 75 5.528552 3 C pz 74 5.103541 3 C py
# 196 -4.335922 8 H s 17 -4.256772 1 C pz
# 109 -3.757161 4 Cl s 39 3.560425 2 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.780742D-01
# MO Center= 4.9D-01, -1.2D-01, 3.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.371002 2 C s 109 -15.197649 4 Cl s
# 14 -12.659913 1 C s 74 8.538368 3 C py
# 44 7.280220 2 C px 72 5.726661 3 C s
# 196 -5.662667 8 H s 17 -5.119221 1 C pz
# 16 4.725216 1 C py 111 4.712379 4 Cl py
#
# Vector 56 Occ=0.000000D+00 E= 1.859176D-01
# MO Center= 6.5D-02, -9.8D-01, -7.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.639376 2 C s 14 -16.083619 1 C s
# 72 -12.533482 3 C s 45 7.866045 2 C py
# 186 -4.462878 7 H s 15 4.280347 1 C px
# 17 -4.186727 1 C pz 206 3.658962 9 H s
# 44 2.857133 2 C px 196 2.732400 8 H s
#
# Vector 57 Occ=0.000000D+00 E= 1.996433D-01
# MO Center= -1.1D-01, -4.9D-01, -9.2D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.737657 2 C s 72 -19.271350 3 C s
# 14 -8.599474 1 C s 73 4.651498 3 C px
# 45 4.619800 2 C py 46 4.502094 2 C pz
# 75 4.467484 3 C pz 74 3.428314 3 C py
# 216 -3.094387 10 H s 196 2.939805 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.185752D-01
# MO Center= 8.9D-02, -5.7D-01, -2.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.581496 2 C s 72 -19.908157 3 C s
# 74 7.322424 3 C py 109 -6.417467 4 Cl s
# 45 6.121567 2 C py 46 5.224775 2 C pz
# 75 4.630626 3 C pz 44 3.813943 2 C px
# 10 3.690251 1 C s 73 3.189408 3 C px
#
# Vector 59 Occ=0.000000D+00 E= 2.248699D-01
# MO Center= -3.3D-01, -2.5D-01, -2.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.681419 2 C s 14 -22.065286 1 C s
# 72 -20.173135 3 C s 109 5.904770 4 Cl s
# 39 -5.504049 2 C s 45 5.530940 2 C py
# 46 -4.303342 2 C pz 17 -4.232712 1 C pz
# 75 3.757681 3 C pz 15 3.639789 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 2.281954D-01
# MO Center= -2.5D-01, -5.6D-01, -4.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.360761 1 C s 43 -17.486508 2 C s
# 46 9.168079 2 C pz 72 -6.477688 3 C s
# 17 5.757207 1 C pz 109 -5.439585 4 Cl s
# 45 3.390286 2 C py 74 3.239755 3 C py
# 93 2.714688 4 Cl s 206 2.511671 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.389272D-01
# MO Center= 9.2D-02, -7.1D-01, -6.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -17.946875 3 C s 43 16.413562 2 C s
# 14 -9.285128 1 C s 46 6.056241 2 C pz
# 10 -5.879831 1 C s 73 5.363455 3 C px
# 39 4.998316 2 C s 226 4.632985 11 H s
# 109 3.176877 4 Cl s 74 3.123599 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.486794D-01
# MO Center= 1.8D-01, -3.2D-01, -8.3D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 24.168274 1 C s 43 -22.326831 2 C s
# 72 6.457044 3 C s 68 6.075796 3 C s
# 45 -4.672139 2 C py 17 4.560420 1 C pz
# 46 4.240792 2 C pz 39 -4.093515 2 C s
# 15 -3.652025 1 C px 109 3.244537 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 2.572243D-01
# MO Center= -1.9D-01, -7.6D-01, -7.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.649650 3 C s 43 -15.741991 2 C s
# 109 -6.459992 4 Cl s 75 -5.036765 3 C pz
# 45 -3.571285 2 C py 44 -3.385666 2 C px
# 138 2.606295 5 O s 15 2.514374 1 C px
# 196 2.340431 8 H s 39 -2.259242 2 C s
#
# Vector 64 Occ=0.000000D+00 E= 2.676472D-01
# MO Center= -2.2D-01, -9.9D-01, 3.4D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -12.266630 3 C s 14 11.221377 1 C s
# 45 -7.664579 2 C py 206 -6.691972 9 H s
# 46 5.215435 2 C pz 205 -4.383007 9 H s
# 44 4.175566 2 C px 109 4.028411 4 Cl s
# 235 3.578732 12 H s 216 3.239503 10 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.692183D-01
# MO Center= 2.2D-01, -2.4D-01, -6.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 35.439411 3 C s 14 -27.679134 1 C s
# 109 -10.406213 4 Cl s 46 -7.970184 2 C pz
# 75 -6.121024 3 C pz 17 -5.786460 1 C pz
# 43 -4.541996 2 C s 195 4.386043 8 H s
# 215 -3.899658 10 H s 10 -3.341954 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.893860D-01
# MO Center= 2.6D-01, -7.4D-01, -1.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 37.755143 3 C s 43 -30.239110 2 C s
# 109 -13.499386 4 Cl s 45 -5.829609 2 C py
# 14 5.045152 1 C s 15 -4.956299 1 C px
# 75 -4.854778 3 C pz 73 -4.461384 3 C px
# 225 -3.636777 11 H s 68 3.496065 3 C s
#
# Vector 67 Occ=0.000000D+00 E= 3.018976D-01
# MO Center= 2.6D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.503327 2 C s 14 -12.197645 1 C s
# 17 -7.396073 1 C pz 72 -7.428346 3 C s
# 44 6.769643 2 C px 196 -5.696682 8 H s
# 186 5.456362 7 H s 74 5.194268 3 C py
# 15 -4.675067 1 C px 46 4.105914 2 C pz
#
# Vector 68 Occ=0.000000D+00 E= 3.161758D-01
# MO Center= -9.7D-03, -7.5D-01, -3.9D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.109681 3 C s 109 -11.332578 4 Cl s
# 43 8.291356 2 C s 45 6.304851 2 C py
# 46 -5.496845 2 C pz 14 -4.827578 1 C s
# 206 4.602017 9 H s 215 -3.644084 10 H s
# 44 3.439017 2 C px 111 3.367609 4 Cl py
#
# Vector 69 Occ=0.000000D+00 E= 3.468405D-01
# MO Center= -3.5D-01, -1.6D+00, -5.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.138062 1 C s 43 -15.016556 2 C s
# 45 9.365351 2 C py 46 8.649737 2 C pz
# 206 6.718041 9 H s 72 -6.220852 3 C s
# 140 -4.526272 5 O py 186 -4.388528 7 H s
# 235 3.972074 12 H s 16 -3.670146 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.493568D-01
# MO Center= -3.5D-01, -8.7D-01, 1.7D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.376341 2 C s 138 -9.079204 5 O s
# 186 -5.802082 7 H s 109 -5.704584 4 Cl s
# 72 4.871075 3 C s 15 4.791644 1 C px
# 45 4.255001 2 C py 16 -4.133607 1 C py
# 167 -4.116224 6 O s 39 3.883188 2 C s
#
# Vector 71 Occ=0.000000D+00 E= 3.522660D-01
# MO Center= -3.9D-01, -8.3D-01, -9.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 23.348525 2 C s 14 -11.591785 1 C s
# 167 11.324357 6 O s 72 -10.356536 3 C s
# 245 -6.305516 13 H s 138 5.786036 5 O s
# 15 4.496321 1 C px 235 -4.426717 12 H s
# 46 3.981150 2 C pz 10 -3.069957 1 C s
#
# Vector 72 Occ=0.000000D+00 E= 3.727050D-01
# MO Center= -1.1D-01, -4.4D-01, -2.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.841831 2 C s 14 -18.352569 1 C s
# 138 -11.847423 5 O s 45 9.338848 2 C py
# 167 7.478969 6 O s 72 -7.208446 3 C s
# 206 5.028956 9 H s 109 -4.786250 4 Cl s
# 39 4.507404 2 C s 73 -4.317137 3 C px
#
# Vector 73 Occ=0.000000D+00 E= 3.820924D-01
# MO Center= 2.0D-01, 1.2D+00, 5.7D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -9.181004 3 C s 14 8.914335 1 C s
# 39 8.660404 2 C s 43 -5.910312 2 C s
# 46 4.776799 2 C pz 45 -3.007431 2 C py
# 109 2.654529 4 Cl s 35 -2.603387 2 C s
# 44 2.443858 2 C px 196 -2.269622 8 H s
#
# Vector 74 Occ=0.000000D+00 E= 3.977547D-01
# MO Center= 9.0D-02, 4.5D-01, 4.3D-02, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.430505 1 C s 138 -6.087760 5 O s
# 39 5.087069 2 C s 109 -4.610736 4 Cl s
# 72 4.415766 3 C s 196 -3.392178 8 H s
# 15 -3.284069 1 C px 73 2.959524 3 C px
# 46 2.794786 2 C pz 68 -2.597110 3 C s
#
# Vector 75 Occ=0.000000D+00 E= 4.079210D-01
# MO Center= 1.3D-01, 6.2D-01, 3.1D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.008427 1 C s 43 -11.527245 2 C s
# 45 -8.872003 2 C py 196 -5.990860 8 H s
# 15 -5.287341 1 C px 206 -4.974035 9 H s
# 39 4.885114 2 C s 73 -4.855186 3 C px
# 10 4.385525 1 C s 16 4.049604 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.248999D-01
# MO Center= 1.2D-01, 6.1D-01, 5.0D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.164038 2 C s 109 -7.061375 4 Cl s
# 68 4.593223 3 C s 72 4.257419 3 C s
# 74 3.441267 3 C py 138 -3.410749 5 O s
# 14 -3.338506 1 C s 45 2.712756 2 C py
# 215 -2.587878 10 H s 44 2.298482 2 C px
#
# Vector 77 Occ=0.000000D+00 E= 4.363386D-01
# MO Center= 1.8D-01, 5.8D-01, 5.2D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.836056 2 C s 68 -6.707308 3 C s
# 43 -5.834401 2 C s 10 -4.704532 1 C s
# 72 3.892523 3 C s 75 -2.712542 3 C pz
# 235 -2.708739 12 H s 46 -2.340288 2 C pz
# 138 2.208602 5 O s 74 -1.949254 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.512403D-01
# MO Center= 2.2D-01, 1.1D+00, 8.5D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.421262 1 C s 72 -10.081598 3 C s
# 43 -9.077357 2 C s 109 7.792512 4 Cl s
# 68 -4.359399 3 C s 45 -3.139392 2 C py
# 138 2.646227 5 O s 10 2.540085 1 C s
# 167 -2.483463 6 O s 46 2.164665 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.617674D-01
# MO Center= -2.2D-01, 9.3D-01, -9.6D-02, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.426830 3 C s 68 6.625765 3 C s
# 43 -5.946168 2 C s 39 -3.601689 2 C s
# 109 -3.575603 4 Cl s 138 3.363850 5 O s
# 235 -3.174568 12 H s 64 -1.891088 3 C s
# 185 1.674147 7 H s 15 -1.394363 1 C px
#
# Vector 80 Occ=0.000000D+00 E= 4.650472D-01
# MO Center= 7.5D-02, 1.1D+00, 8.0D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.048271 2 C s 72 -6.610391 3 C s
# 14 -4.579616 1 C s 39 -4.024114 2 C s
# 10 2.837559 1 C s 75 2.703524 3 C pz
# 73 -2.664339 3 C px 226 -2.573792 11 H s
# 68 -2.443646 3 C s 216 2.413283 10 H s
#
# Vector 81 Occ=0.000000D+00 E= 4.781409D-01
# MO Center= 3.1D-01, -4.6D-01, -2.9D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.588032 1 C s 43 -15.139934 2 C s
# 10 11.835394 1 C s 167 -8.375813 6 O s
# 68 -4.908933 3 C s 196 -4.699298 8 H s
# 39 -4.608085 2 C s 6 -3.562198 1 C s
# 45 -3.425620 2 C py 195 -3.146092 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.984353D-01
# MO Center= 4.6D-01, 5.6D-01, 5.0D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.633196 2 C s 14 -13.523634 1 C s
# 72 -13.363675 3 C s 68 -6.152477 3 C s
# 109 4.605823 4 Cl s 45 4.138239 2 C py
# 17 -4.083639 1 C pz 226 3.600945 11 H s
# 10 -3.512444 1 C s 73 3.365856 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.080650D-01
# MO Center= 4.9D-01, -3.6D-01, 3.2D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.593191 3 C s 43 -14.953041 2 C s
# 39 5.604071 2 C s 68 -5.368185 3 C s
# 45 -3.718726 2 C py 46 -3.319007 2 C pz
# 42 2.589327 2 C pz 11 -2.075513 1 C px
# 226 -1.997702 11 H s 163 -1.946622 6 O s
#
# Vector 84 Occ=0.000000D+00 E= 5.206780D-01
# MO Center= 5.1D-01, -2.2D-01, 3.7D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.274593 2 C s 14 -16.517123 1 C s
# 72 -14.113370 3 C s 10 -11.018958 1 C s
# 68 -5.923408 3 C s 45 5.163063 2 C py
# 138 -3.949099 5 O s 39 3.921907 2 C s
# 74 3.504819 3 C py 167 3.501860 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.266943D-01
# MO Center= 2.8D-02, -3.0D-01, 5.0D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 14.772474 2 C s 72 -10.740298 3 C s
# 10 -8.788176 1 C s 14 -7.986471 1 C s
# 45 4.523847 2 C py 235 -4.422939 12 H s
# 138 3.184366 5 O s 225 -2.866627 11 H s
# 75 2.534165 3 C pz 167 2.319619 6 O s
#
# Vector 86 Occ=0.000000D+00 E= 5.393220D-01
# MO Center= 3.4D-01, -4.1D-01, -1.8D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.089250 1 C s 39 4.360040 2 C s
# 93 4.087794 4 Cl s 245 -3.924252 13 H s
# 68 3.244836 3 C s 10 -2.996254 1 C s
# 216 2.950648 10 H s 72 -2.898866 3 C s
# 185 1.884339 7 H s 13 -1.803589 1 C pz
#
# Vector 87 Occ=0.000000D+00 E= 5.482149D-01
# MO Center= 1.9D-01, -2.9D-01, -1.0D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.673910 2 C s 72 -13.757372 3 C s
# 14 -13.499442 1 C s 39 6.712722 2 C s
# 45 6.607502 2 C py 109 -4.204425 4 Cl s
# 68 -3.753651 3 C s 15 3.010701 1 C px
# 74 2.916660 3 C py 138 -2.835237 5 O s
#
# Vector 88 Occ=0.000000D+00 E= 5.535653D-01
# MO Center= 6.3D-02, -3.3D-01, 2.9D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.003984 2 C s 109 7.156766 4 Cl s
# 14 6.908462 1 C s 10 -6.650202 1 C s
# 43 -6.152238 2 C s 72 -5.164796 3 C s
# 68 -3.659841 3 C s 235 -3.639838 12 H s
# 42 -3.540673 2 C pz 138 3.552478 5 O s
#
# Vector 89 Occ=0.000000D+00 E= 5.778512D-01
# MO Center= 2.5D-01, 3.6D-02, -7.4D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.149334 3 C s 68 10.008572 3 C s
# 10 -7.975446 1 C s 109 -7.574822 4 Cl s
# 14 -4.556634 1 C s 215 -3.650503 10 H s
# 225 -3.481139 11 H s 195 3.364872 8 H s
# 75 -2.821347 3 C pz 235 2.814185 12 H s
#
# Vector 90 Occ=0.000000D+00 E= 5.824524D-01
# MO Center= 3.3D-01, -4.8D-01, -1.5D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.400276 2 C s 72 -10.853460 3 C s
# 39 -7.619531 2 C s 14 -6.664373 1 C s
# 45 5.122129 2 C py 13 4.027592 1 C pz
# 15 3.454391 1 C px 205 3.420623 9 H s
# 206 3.096866 9 H s 40 -3.060189 2 C px
#
# Vector 91 Occ=0.000000D+00 E= 5.905069D-01
# MO Center= 2.0D-01, -1.3D-01, 7.4D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.909072 1 C s 43 -10.333839 2 C s
# 72 -10.012853 3 C s 68 -8.222761 3 C s
# 45 -6.476471 2 C py 93 6.128664 4 Cl s
# 215 5.794944 10 H s 39 4.353001 2 C s
# 46 4.355015 2 C pz 10 3.358982 1 C s
#
# Vector 92 Occ=0.000000D+00 E= 6.006570D-01
# MO Center= 4.1D-01, -7.2D-01, 4.2D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.548257 1 C s 72 9.587813 3 C s
# 14 8.218640 1 C s 39 -6.116136 2 C s
# 43 -4.778131 2 C s 138 -4.771254 5 O s
# 225 -4.442534 11 H s 185 -4.043611 7 H s
# 109 -3.878998 4 Cl s 68 3.701577 3 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.184404D-01
# MO Center= 3.9D-02, -5.3D-01, 1.0D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.308583 2 C s 39 11.162663 2 C s
# 72 -9.919775 3 C s 14 -7.903163 1 C s
# 205 -6.425692 9 H s 206 -4.034276 9 H s
# 93 -3.890855 4 Cl s 109 3.444279 4 Cl s
# 138 -2.939411 5 O s 235 -2.938488 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.295592D-01
# MO Center= 3.5D-01, -1.2D-01, -1.7D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.390360 1 C s 43 -10.128711 2 C s
# 46 6.639364 2 C pz 68 6.554818 3 C s
# 93 5.410698 4 Cl s 72 -5.174841 3 C s
# 17 4.404711 1 C pz 109 -4.196429 4 Cl s
# 74 3.533526 3 C py 42 -3.481406 2 C pz
#
# Vector 95 Occ=0.000000D+00 E= 6.458134D-01
# MO Center= 2.9D-01, -5.1D-01, -2.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -20.283464 3 C s 43 19.955984 2 C s
# 14 -9.722481 1 C s 109 6.495075 4 Cl s
# 39 -4.745424 2 C s 44 3.633169 2 C px
# 215 3.598668 10 H s 167 3.466985 6 O s
# 75 3.272990 3 C pz 185 2.719303 7 H s
#
# Vector 96 Occ=0.000000D+00 E= 6.522151D-01
# MO Center= 2.0D-01, 1.8D-03, -6.0D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.788234 1 C s 43 6.680977 2 C s
# 10 5.861272 1 C s 195 -5.188057 8 H s
# 72 -4.729622 3 C s 39 4.137755 2 C s
# 167 -4.081795 6 O s 68 -3.805129 3 C s
# 138 -2.735345 5 O s 205 -2.608727 9 H s
#
# Vector 97 Occ=0.000000D+00 E= 6.715371D-01
# MO Center= 1.4D-01, 8.9D-02, 2.9D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.869716 1 C s 39 13.594167 2 C s
# 43 -12.823985 2 C s 72 -10.102919 3 C s
# 109 8.793486 4 Cl s 93 -5.115586 4 Cl s
# 138 -4.666448 5 O s 74 -3.864944 3 C py
# 17 3.671245 1 C pz 35 -3.435920 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.895302D-01
# MO Center= 1.8D-01, -4.6D-01, -2.3D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 14.873322 1 C s 167 -8.459714 6 O s
# 68 6.737455 3 C s 138 -5.239015 5 O s
# 43 5.211932 2 C s 72 4.360311 3 C s
# 6 -4.244333 1 C s 40 -3.970901 2 C px
# 14 -3.934286 1 C s 39 -3.689777 2 C s
#
# Vector 99 Occ=0.000000D+00 E= 7.022209D-01
# MO Center= 4.2D-02, -3.5D-01, 7.7D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.166502 3 C s 43 -18.340213 2 C s
# 39 15.463986 2 C s 68 -9.293270 3 C s
# 109 -4.632899 4 Cl s 46 -4.458510 2 C pz
# 138 -4.461590 5 O s 35 -4.140138 2 C s
# 75 -3.923289 3 C pz 14 -3.717827 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 7.214873D-01
# MO Center= -5.6D-02, -7.8D-01, -6.6D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.868765 2 C s 14 -7.713728 1 C s
# 10 5.781381 1 C s 72 -4.136283 3 C s
# 17 -2.757616 1 C pz 46 -2.583489 2 C pz
# 45 2.444299 2 C py 167 -2.426406 6 O s
# 163 -2.352935 6 O s 235 -1.956643 12 H s
#
# Vector 101 Occ=0.000000D+00 E= 7.508743D-01
# MO Center= 3.9D-02, 1.4D-01, 6.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.316375 1 C s 43 -7.178877 2 C s
# 138 -6.906947 5 O s 14 6.753715 1 C s
# 39 4.703624 2 C s 167 -4.666487 6 O s
# 72 4.149104 3 C s 68 2.988253 3 C s
# 235 2.929628 12 H s 69 -2.664985 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.136974D-01
# MO Center= -4.6D-01, -1.5D-01, 3.0D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.409913 2 C s 10 -10.388074 1 C s
# 68 -6.304281 3 C s 14 -5.790459 1 C s
# 43 4.719480 2 C s 72 4.076472 3 C s
# 167 3.232631 6 O s 6 2.924852 1 C s
# 35 -2.685750 2 C s 134 -2.015850 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.402647D-01
# MO Center= 1.3D-01, 8.5D-01, 6.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.692456 3 C s 93 8.715775 4 Cl s
# 68 -6.715117 3 C s 43 -6.075142 2 C s
# 138 4.057315 5 O s 45 -3.439454 2 C py
# 92 -3.334682 4 Cl s 107 -2.511019 4 Cl py
# 41 -2.473860 2 C py 109 -2.353556 4 Cl s
#
# Vector 104 Occ=0.000000D+00 E= 8.539442D-01
# MO Center= 9.9D-02, -5.6D-01, -3.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.280125 2 C s 10 -9.590296 1 C s
# 35 -3.549806 2 C s 13 -2.632089 1 C pz
# 93 -2.618753 4 Cl s 40 2.360267 2 C px
# 68 -2.341899 3 C s 6 2.261029 1 C s
# 56 -1.959557 2 C dyy 53 -1.936755 2 C dxx
#
# Vector 105 Occ=0.000000D+00 E= 8.626991D-01
# MO Center= 1.6D-01, -9.1D-02, 8.6D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.614014 3 C s 14 4.583646 1 C s
# 43 -4.150214 2 C s 45 -4.146767 2 C py
# 64 -3.079727 3 C s 41 -2.976637 2 C py
# 167 -2.667570 6 O s 39 -2.491762 2 C s
# 206 -2.305322 9 H s 205 -2.135462 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.018852D-01
# MO Center= 7.5D-02, -7.7D-01, -3.8D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.646366 1 C s 43 -6.576250 2 C s
# 39 -6.010677 2 C s 72 4.963314 3 C s
# 14 3.882757 1 C s 42 3.747568 2 C pz
# 45 -3.518648 2 C py 6 -3.242794 1 C s
# 167 -3.171257 6 O s 13 2.805240 1 C pz
#
# Vector 107 Occ=0.000000D+00 E= 9.225904D-01
# MO Center= -1.2D-01, -3.8D-01, 2.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.996624 3 C s 39 -5.084156 2 C s
# 138 4.733106 5 O s 93 -4.079152 4 Cl s
# 45 -3.759739 2 C py 134 -2.947099 5 O s
# 41 -2.864025 2 C py 109 2.687070 4 Cl s
# 206 -2.477073 9 H s 43 -2.260918 2 C s
#
# Vector 108 Occ=0.000000D+00 E= 9.364233D-01
# MO Center= 2.9D-01, -4.5D-01, -3.4D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.416884 2 C s 14 -4.853077 1 C s
# 72 -4.633813 3 C s 93 2.616041 4 Cl s
# 167 2.447094 6 O s 40 -2.432198 2 C px
# 134 -1.999783 5 O s 11 1.899537 1 C px
# 13 1.860641 1 C pz 71 1.789690 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.873058D-01
# MO Center= -2.0D-01, -9.0D-01, -7.6D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.370282 2 C s 72 6.708596 3 C s
# 109 -4.278476 4 Cl s 42 -3.168949 2 C pz
# 13 -2.883132 1 C pz 14 2.870678 1 C s
# 138 -2.852288 5 O s 167 -2.828999 6 O s
# 41 2.623963 2 C py 10 -2.584421 1 C s
#
# Vector 110 Occ=0.000000D+00 E= 1.002769D+00
# MO Center= 3.1D-01, -4.3D-01, -7.0D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.483156 3 C s 10 4.700961 1 C s
# 68 -4.017140 3 C s 134 -3.793253 5 O s
# 12 -3.483432 1 C py 43 -2.989285 2 C s
# 69 2.721760 3 C px 167 -2.461789 6 O s
# 40 -2.412312 2 C px 14 2.385131 1 C s
#
# Vector 111 Occ=0.000000D+00 E= 1.027842D+00
# MO Center= -1.6D-01, -5.5D-01, -1.3D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.337570 2 C s 138 -5.892442 5 O s
# 167 -3.069982 6 O s 14 -2.957763 1 C s
# 40 -2.897342 2 C px 45 2.864637 2 C py
# 109 -2.531796 4 Cl s 72 2.494645 3 C s
# 46 -2.399873 2 C pz 71 -1.987555 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.035323D+00
# MO Center= -4.5D-01, -6.2D-01, -4.2D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.160569 2 C s 14 -8.467886 1 C s
# 39 4.873670 2 C s 10 -4.550094 1 C s
# 46 -3.682651 2 C pz 93 -3.558085 4 Cl s
# 163 2.836410 6 O s 134 -2.613011 5 O s
# 40 -2.517143 2 C px 135 -2.336463 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.075168D+00
# MO Center= 2.2D-01, -4.3D-01, 1.4D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.376134 2 C s 39 5.065384 2 C s
# 68 -4.874799 3 C s 138 -4.283724 5 O s
# 72 -3.711659 3 C s 93 3.268090 4 Cl s
# 42 -2.775628 2 C pz 11 2.651688 1 C px
# 41 2.471644 2 C py 10 -2.444716 1 C s
#
# Vector 114 Occ=0.000000D+00 E= 1.088239D+00
# MO Center= 1.6D-01, -8.3D-01, -6.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.077672 2 C s 10 3.556344 1 C s
# 72 -3.493232 3 C s 163 3.376064 6 O s
# 138 -3.300238 5 O s 14 -2.981423 1 C s
# 68 -2.853454 3 C s 206 -2.525529 9 H s
# 45 -2.221746 2 C py 244 -2.067572 13 H s
#
# Vector 115 Occ=0.000000D+00 E= 1.095121D+00
# MO Center= 1.9D-01, -7.4D-01, -7.0D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.424101 2 C s 14 -18.132628 1 C s
# 10 -7.768448 1 C s 167 7.006280 6 O s
# 39 5.673221 2 C s 138 -5.569628 5 O s
# 45 4.965487 2 C py 72 -4.878552 3 C s
# 68 -3.359624 3 C s 134 3.110641 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103307D+00
# MO Center= 1.8D-01, -7.0D-01, -2.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.202749 1 C s 10 3.926315 1 C s
# 43 -3.685375 2 C s 134 3.408904 5 O s
# 46 2.620145 2 C pz 11 -1.946961 1 C px
# 93 1.855879 4 Cl s 196 -1.592476 8 H s
# 45 -1.458803 2 C py 163 -1.454142 6 O s
#
# Vector 117 Occ=0.000000D+00 E= 1.115223D+00
# MO Center= -6.3D-01, -7.7D-01, 1.3D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.034934 2 C s 14 -8.954601 1 C s
# 138 -8.096291 5 O s 45 4.106505 2 C py
# 10 -3.604849 1 C s 39 2.759458 2 C s
# 109 -2.490356 4 Cl s 72 -2.191097 3 C s
# 134 2.172792 5 O s 15 2.112068 1 C px
#
# Vector 118 Occ=0.000000D+00 E= 1.127492D+00
# MO Center= -1.4D-02, -8.4D-01, -5.0D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -8.272697 2 C s 10 7.670132 1 C s
# 43 -5.630277 2 C s 68 4.542806 3 C s
# 14 2.716844 1 C s 163 -2.721316 6 O s
# 42 2.205542 2 C pz 134 1.977217 5 O s
# 12 -1.909558 1 C py 35 1.867817 2 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149412D+00
# MO Center= 2.7D-01, -8.8D-01, -9.5D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.188048 2 C s 14 -10.148304 1 C s
# 163 -8.214493 6 O s 10 6.078538 1 C s
# 167 4.557880 6 O s 138 -3.227824 5 O s
# 46 -2.737059 2 C pz 11 -2.475908 1 C px
# 159 2.063083 6 O s 16 1.791579 1 C py
#
# Vector 120 Occ=0.000000D+00 E= 1.155306D+00
# MO Center= -2.4D-01, -6.4D-01, 3.5D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.636149 2 C s 39 3.760879 2 C s
# 41 -3.585636 2 C py 10 -3.096220 1 C s
# 68 2.846596 3 C s 205 -2.198667 9 H s
# 72 -2.141832 3 C s 71 -2.082415 3 C pz
# 12 1.794367 1 C py 42 -1.535426 2 C pz
#
# Vector 121 Occ=0.000000D+00 E= 1.176937D+00
# MO Center= -1.4D-01, -1.2D+00, -1.0D+00, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.020560 2 C s 72 -9.051396 3 C s
# 10 -7.829651 1 C s 39 6.078939 2 C s
# 14 -5.688666 1 C s 68 -4.955513 3 C s
# 44 3.953333 2 C px 167 3.752253 6 O s
# 46 3.531430 2 C pz 134 -3.181147 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.193266D+00
# MO Center= -5.5D-02, -6.0D-01, -2.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.986296 2 C s 163 -6.362644 6 O s
# 14 -6.008934 1 C s 72 -5.660755 3 C s
# 45 4.575117 2 C py 134 -4.032468 5 O s
# 167 3.258640 6 O s 68 -3.047710 3 C s
# 15 2.945155 1 C px 41 2.529809 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.219700D+00
# MO Center= 4.2D-01, -4.4D-01, 3.0D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.670761 3 C s 68 4.966529 3 C s
# 10 4.563994 1 C s 40 -4.356519 2 C px
# 43 -3.621602 2 C s 138 -3.455679 5 O s
# 14 3.114430 1 C s 109 -2.619801 4 Cl s
# 12 -2.421681 1 C py 39 -1.876331 2 C s
#
# Vector 124 Occ=0.000000D+00 E= 1.221825D+00
# MO Center= 2.2D-01, -6.5D-01, -3.9D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 6.202889 5 O s 68 -5.546489 3 C s
# 72 -4.504568 3 C s 40 3.253673 2 C px
# 138 -2.943740 5 O s 45 2.385613 2 C py
# 14 2.100087 1 C s 71 2.090587 3 C pz
# 11 -2.027815 1 C px 43 1.845675 2 C s
#
# Vector 125 Occ=0.000000D+00 E= 1.227928D+00
# MO Center= 2.2D-01, -3.2D-01, 1.1D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.384387 1 C s 39 -7.178936 2 C s
# 14 5.247978 1 C s 68 5.265319 3 C s
# 43 -4.863578 2 C s 72 3.051057 3 C s
# 167 -2.916250 6 O s 11 -2.814725 1 C px
# 93 -2.692805 4 Cl s 6 -2.442847 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.262900D+00
# MO Center= -1.0D-01, -6.1D-01, -1.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.139717 3 C s 68 5.590921 3 C s
# 43 -4.400652 2 C s 42 -2.568733 2 C pz
# 109 -2.510688 4 Cl s 134 2.468453 5 O s
# 225 -2.442679 11 H s 138 -2.399950 5 O s
# 11 2.111264 1 C px 93 -1.757078 4 Cl s
#
# Vector 127 Occ=0.000000D+00 E= 1.270562D+00
# MO Center= 3.8D-01, -4.8D-01, 7.7D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.912725 2 C s 68 -5.746384 3 C s
# 39 4.879402 2 C s 134 -4.003468 5 O s
# 14 -3.737164 1 C s 40 -2.583783 2 C px
# 10 2.544450 1 C s 64 2.505259 3 C s
# 138 -2.440272 5 O s 72 -2.242934 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.307827D+00
# MO Center= 2.9D-01, -2.8D-01, -3.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.887713 1 C s 43 -3.823901 2 C s
# 72 2.749391 3 C s 35 -2.668203 2 C s
# 70 -2.257848 3 C py 13 2.242348 1 C pz
# 58 -2.233643 2 C dzz 196 -1.992218 8 H s
# 46 1.933090 2 C pz 42 -1.766974 2 C pz
#
# Vector 129 Occ=0.000000D+00 E= 1.313971D+00
# MO Center= 2.9D-01, -4.9D-01, -3.3D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.755741 3 C s 43 6.490488 2 C s
# 10 -6.227448 1 C s 71 -4.090607 3 C pz
# 14 -3.842217 1 C s 64 -3.840485 3 C s
# 72 -3.417777 3 C s 85 -2.675863 3 C dyy
# 82 -2.315471 3 C dxx 138 -2.256949 5 O s
#
# Vector 130 Occ=0.000000D+00 E= 1.323023D+00
# MO Center= 4.0D-01, -4.2D-01, -1.7D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.249672 1 C s 10 7.367496 1 C s
# 43 -6.070520 2 C s 72 -5.279407 3 C s
# 39 -4.271884 2 C s 41 -3.737344 2 C py
# 13 3.212232 1 C pz 215 3.069829 10 H s
# 93 2.926909 4 Cl s 109 2.814654 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.364039D+00
# MO Center= 2.3D-01, -5.0D-01, 1.6D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.220823 2 C s 68 -4.878529 3 C s
# 134 4.482557 5 O s 43 -4.303736 2 C s
# 13 4.115393 1 C pz 42 3.706827 2 C pz
# 71 3.401687 3 C pz 163 3.200060 6 O s
# 167 3.073946 6 O s 12 2.678419 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.390704D+00
# MO Center= 1.5D-01, -3.2D-01, -2.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.826776 2 C s 10 -4.071473 1 C s
# 163 -3.967402 6 O s 68 3.909464 3 C s
# 72 -3.607714 3 C s 39 2.403724 2 C s
# 6 2.288601 1 C s 14 -2.237466 1 C s
# 195 2.187747 8 H s 29 2.102480 1 C dzz
#
# Vector 133 Occ=0.000000D+00 E= 1.401542D+00
# MO Center= 1.6D-01, -5.2D-01, 4.6D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.808566 1 C s 134 -4.198356 5 O s
# 163 4.157587 6 O s 6 -3.701664 1 C s
# 14 3.106050 1 C s 68 3.011145 3 C s
# 45 -2.816440 2 C py 39 2.659174 2 C s
# 27 -2.627795 1 C dyy 29 -2.570550 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.413672D+00
# MO Center= -2.0D-02, -8.7D-01, -5.5D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.741481 1 C s 43 -7.080410 2 C s
# 68 6.446947 3 C s 39 -6.023252 2 C s
# 14 4.806015 1 C s 235 3.250970 12 H s
# 245 3.021317 13 H s 167 -2.829034 6 O s
# 6 -2.650897 1 C s 163 -2.518655 6 O s
#
# Vector 135 Occ=0.000000D+00 E= 1.424566D+00
# MO Center= 4.6D-02, -8.7D-01, -3.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.973999 1 C s 14 9.110990 1 C s
# 72 -5.470592 3 C s 43 -4.624221 2 C s
# 167 -3.488727 6 O s 6 -3.179153 1 C s
# 134 -3.190937 5 O s 109 3.100825 4 Cl s
# 24 -2.567331 1 C dxx 40 -2.525786 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457912D+00
# MO Center= 3.2D-01, -6.8D-01, 1.8D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.829430 3 C s 10 4.746889 1 C s
# 194 3.408123 8 H s 138 3.114638 5 O s
# 27 -2.533956 1 C dyy 6 -2.514692 1 C s
# 12 -2.376392 1 C py 42 2.385676 2 C pz
# 40 2.311213 2 C px 225 2.296139 11 H s
#
# Vector 137 Occ=0.000000D+00 E= 1.464491D+00
# MO Center= 2.2D-01, -5.4D-01, 9.9D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.128079 2 C s 10 5.304200 1 C s
# 68 -4.766772 3 C s 72 -3.176819 3 C s
# 205 -3.079255 9 H s 64 2.680254 3 C s
# 11 -2.611641 1 C px 195 -2.432281 8 H s
# 206 -2.352210 9 H s 87 2.270351 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 1.468869D+00
# MO Center= -1.1D-01, -6.4D-01, 1.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.246421 3 C s 42 4.359667 2 C pz
# 39 -3.843410 2 C s 43 3.308566 2 C s
# 134 -3.221971 5 O s 64 -2.887854 3 C s
# 235 2.814265 12 H s 138 -2.533344 5 O s
# 82 -2.363816 3 C dxx 205 -2.179664 9 H s
#
# Vector 139 Occ=0.000000D+00 E= 1.483292D+00
# MO Center= 2.4D-01, -2.9D-01, 3.6D-03, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.987941 1 C s 72 -4.908346 3 C s
# 39 -4.786630 2 C s 11 3.256764 1 C px
# 35 2.957136 2 C s 41 -2.760339 2 C py
# 46 2.770932 2 C pz 58 2.633674 2 C dzz
# 10 -2.595246 1 C s 93 2.574491 4 Cl s
#
# Vector 140 Occ=0.000000D+00 E= 1.526285D+00
# MO Center= 8.4D-01, -1.7D-01, 4.2D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.910629 3 C s 14 3.788565 1 C s
# 85 -3.556313 3 C dyy 39 -3.397535 2 C s
# 87 -3.338778 3 C dzz 64 -3.109039 3 C s
# 215 -2.905491 10 H s 185 -2.690543 7 H s
# 82 -2.473450 3 C dxx 45 2.200669 2 C py
#
# Vector 141 Occ=0.000000D+00 E= 1.550855D+00
# MO Center= 3.2D-01, -4.3D-01, -2.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.208492 3 C s 64 3.909942 3 C s
# 68 -3.888409 3 C s 184 -3.512793 7 H s
# 24 3.482383 1 C dxx 39 -3.283566 2 C s
# 82 3.207359 3 C dxx 6 2.778495 1 C s
# 43 -2.575445 2 C s 85 2.262561 3 C dyy
#
# Vector 142 Occ=0.000000D+00 E= 1.572552D+00
# MO Center= 4.4D-01, -6.3D-01, 3.3D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.945259 3 C s 39 7.146207 2 C s
# 14 -6.179728 1 C s 45 -4.016212 2 C py
# 205 -4.005007 9 H s 41 -3.852687 2 C py
# 64 2.982268 3 C s 214 -2.919814 10 H s
# 215 -2.925922 10 H s 204 -2.893899 9 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.592567D+00
# MO Center= 1.9D-01, -5.1D-01, 3.2D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.843040 2 C s 14 7.266905 1 C s
# 10 6.763564 1 C s 72 -5.403543 3 C s
# 58 -4.368177 2 C dzz 35 -4.148493 2 C s
# 53 -3.506959 2 C dxx 195 -3.009541 8 H s
# 167 -2.984864 6 O s 205 -2.654760 9 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.610864D+00
# MO Center= 1.6D-01, -5.4D-01, 1.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.908571 3 C s 10 9.851076 1 C s
# 43 -9.433238 2 C s 167 -4.943146 6 O s
# 138 -4.431549 5 O s 6 -4.313415 1 C s
# 24 -3.599566 1 C dxx 39 3.144559 2 C s
# 224 -2.886309 11 H s 14 2.868175 1 C s
#
# Vector 145 Occ=0.000000D+00 E= 1.624345D+00
# MO Center= -5.1D-02, -4.1D-01, 1.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.929019 2 C s 68 -9.929546 3 C s
# 43 -5.646172 2 C s 10 -5.362472 1 C s
# 35 -5.304026 2 C s 56 -4.285306 2 C dyy
# 53 -4.111309 2 C dxx 41 3.996329 2 C py
# 72 4.016081 3 C s 6 3.242519 1 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.638954D+00
# MO Center= 2.5D-01, -6.0D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.645689 2 C s 10 -16.231727 1 C s
# 35 -7.405753 2 C s 56 -6.434495 2 C dyy
# 14 5.654105 1 C s 6 5.455240 1 C s
# 58 -5.007889 2 C dzz 68 -4.482810 3 C s
# 27 4.443995 1 C dyy 53 -4.029286 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.697497D+00
# MO Center= -7.4D-02, -5.3D-01, -4.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.096935 1 C s 39 -7.326308 2 C s
# 57 -3.235296 2 C dyz 204 -3.246241 9 H s
# 43 3.217526 2 C s 35 3.000224 2 C s
# 56 2.772355 2 C dyy 41 -2.756492 2 C py
# 24 -2.585721 1 C dxx 134 2.590466 5 O s
#
# Vector 148 Occ=0.000000D+00 E= 1.803180D+00
# MO Center= 1.3D-01, 1.6D+00, 7.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.697759 4 Cl s 72 8.617389 3 C s
# 109 -7.245894 4 Cl s 43 -6.110609 2 C s
# 68 -5.209833 3 C s 122 -5.166640 4 Cl dyy
# 119 -5.036484 4 Cl dxx 124 -5.034603 4 Cl dzz
# 10 3.723872 1 C s 14 3.086101 1 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.859868D+00
# MO Center= -3.7D-01, -8.6D-01, -9.0D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.091863 2 C s 14 -6.832291 1 C s
# 39 5.443566 2 C s 68 -3.131686 3 C s
# 41 2.490338 2 C py 72 -2.479136 3 C s
# 57 1.675205 2 C dyz 45 1.533348 2 C py
# 10 -1.518001 1 C s 35 -1.366139 2 C s
#
# Vector 150 Occ=0.000000D+00 E= 1.901603D+00
# MO Center= -4.9D-01, -1.1D+00, -9.3D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.178033 3 C s 14 -2.555472 1 C s
# 39 1.979208 2 C s 10 -1.625486 1 C s
# 27 1.380843 1 C dyy 6 1.373708 1 C s
# 134 1.317579 5 O s 194 -1.302377 8 H s
# 138 -1.219000 5 O s 152 1.222906 5 O dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.002778D+00
# MO Center= -2.0D-01, -1.0D+00, -7.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.168037 3 C s 43 -3.649262 2 C s
# 42 2.107766 2 C pz 46 -1.647532 2 C pz
# 14 -1.637454 1 C s 54 1.423574 2 C dxy
# 224 1.187204 11 H s 74 -0.977445 3 C py
# 27 -0.909849 1 C dyy 39 0.903833 2 C s
#
# Vector 152 Occ=0.000000D+00 E= 2.043150D+00
# MO Center= -3.6D-01, -7.9D-01, -6.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.842604 2 C s 10 3.944396 1 C s
# 72 -3.822796 3 C s 68 -3.759925 3 C s
# 55 2.613752 2 C dxz 24 -2.060979 1 C dxx
# 14 -2.047157 1 C s 25 -1.572527 1 C dxy
# 6 -1.462188 1 C s 109 1.438957 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.120646D+00
# MO Center= -8.2D-01, -7.6D-01, -2.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.034475 1 C s 72 3.639576 3 C s
# 134 -2.912927 5 O s 39 -2.594384 2 C s
# 54 -2.320632 2 C dxy 35 2.095480 2 C s
# 204 -1.937083 9 H s 135 -1.723375 5 O px
# 41 -1.653460 2 C py 43 1.511940 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.179160D+00
# MO Center= -1.6D-01, -1.0D+00, -1.3D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.701451 1 C s 163 -2.219941 6 O s
# 26 1.901360 1 C dxz 68 1.856158 3 C s
# 167 -1.647466 6 O s 138 -1.594175 5 O s
# 10 1.544773 1 C s 55 1.461041 2 C dxz
# 43 -1.422148 2 C s 165 -1.374831 6 O py
#
# Vector 155 Occ=0.000000D+00 E= 2.233603D+00
# MO Center= 1.8D-01, -1.1D+00, -1.5D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.038668 6 O s 10 -4.418323 1 C s
# 43 -4.165547 2 C s 12 2.190711 1 C py
# 28 -2.198509 1 C dyz 134 1.867495 5 O s
# 165 1.865403 6 O py 164 1.698056 6 O px
# 166 1.705715 6 O pz 14 1.683132 1 C s
#
# Vector 156 Occ=0.000000D+00 E= 2.272736D+00
# MO Center= -5.4D-01, -3.1D-01, -1.6D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.837492 2 C s 39 4.324445 2 C s
# 134 -4.231009 5 O s 40 -3.614028 2 C px
# 138 -3.599504 5 O s 163 -3.613081 6 O s
# 135 -2.955711 5 O px 109 -2.673867 4 Cl s
# 68 2.455371 3 C s 45 2.305361 2 C py
#
# Vector 157 Occ=0.000000D+00 E= 2.320060D+00
# MO Center= 5.3D-02, 1.2D+00, 4.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 3.319231 6 O s 244 -3.007561 13 H s
# 43 2.772523 2 C s 103 -1.850323 4 Cl px
# 164 -1.700347 6 O px 100 1.641681 4 Cl px
# 134 -1.536832 5 O s 72 -1.352038 3 C s
# 10 1.295897 1 C s 250 -1.236349 13 H px
#
# Vector 158 Occ=0.000000D+00 E= 2.326772D+00
# MO Center= 9.7D-03, -6.7D-01, -1.1D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.069567 6 O s 244 -6.767341 13 H s
# 164 -3.859346 6 O px 134 -2.774691 5 O s
# 250 -2.768961 13 H px 167 -2.256267 6 O s
# 245 1.922278 13 H s 168 1.518212 6 O px
# 72 1.494047 3 C s 68 1.469692 3 C s
#
# Vector 159 Occ=0.000000D+00 E= 2.365688D+00
# MO Center= -7.3D-01, -1.6D-01, -1.4D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 6.399652 5 O s 234 -6.282592 12 H s
# 43 -5.643345 2 C s 72 4.070055 3 C s
# 136 3.651441 5 O py 14 2.676610 1 C s
# 241 2.505846 12 H py 244 -2.053113 13 H s
# 164 -1.617104 6 O px 39 1.327190 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.376810D+00
# MO Center= 3.4D-02, 1.5D+00, 8.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.219449 2 C s 39 -3.947284 2 C s
# 72 -3.928559 3 C s 14 -3.478337 1 C s
# 105 -1.914888 4 Cl pz 102 1.614714 4 Cl pz
# 41 -1.340214 2 C py 68 -1.323298 3 C s
# 108 1.269325 4 Cl pz 56 1.258398 2 C dyy
#
# Vector 161 Occ=0.000000D+00 E= 2.426167D+00
# MO Center= 1.1D-01, 1.7D+00, 8.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.647752 2 C s 39 4.945815 2 C s
# 14 -4.098213 1 C s 10 -2.721870 1 C s
# 68 -2.704074 3 C s 134 -2.272085 5 O s
# 115 1.839477 4 Cl dxz 72 -1.598627 3 C s
# 45 1.377494 2 C py 121 -1.360646 4 Cl dxz
#
# Vector 162 Occ=0.000000D+00 E= 2.447821D+00
# MO Center= -1.3D-01, 1.2D+00, 6.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.125626 2 C s 134 4.601552 5 O s
# 234 -3.725024 12 H s 68 -3.703084 3 C s
# 136 2.187375 5 O py 35 -1.989707 2 C s
# 10 -1.690117 1 C s 71 1.556394 3 C pz
# 53 -1.482782 2 C dxx 241 1.464512 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.461614D+00
# MO Center= -7.8D-02, 8.6D-01, 6.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.656187 2 C s 10 -3.272713 1 C s
# 138 -2.901476 5 O s 35 -2.735094 2 C s
# 68 -2.509114 3 C s 56 -2.426264 2 C dyy
# 43 2.284235 2 C s 58 -1.999380 2 C dzz
# 104 1.851930 4 Cl py 234 -1.759060 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.528847D+00
# MO Center= 1.4D-01, 1.4D+00, 9.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.083090 2 C s 14 -2.201069 1 C s
# 114 -1.454843 4 Cl dxy 138 -1.301384 5 O s
# 120 1.280244 4 Cl dxy 45 1.188939 2 C py
# 215 -1.130149 10 H s 40 -1.111771 2 C px
# 73 1.111028 3 C px 214 0.957350 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.603503D+00
# MO Center= 1.2D-01, 1.4D+00, 8.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.952576 2 C s 138 -2.445159 5 O s
# 10 -2.034060 1 C s 35 -1.957023 2 C s
# 41 1.874363 2 C py 163 1.866788 6 O s
# 43 1.797810 2 C s 68 -1.706971 3 C s
# 56 -1.649547 2 C dyy 123 -1.484257 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.640208D+00
# MO Center= 1.7D-01, -7.4D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.098172 1 C s 43 -5.098192 2 C s
# 10 3.158908 1 C s 93 2.476049 4 Cl s
# 167 -2.349981 6 O s 184 2.006057 7 H s
# 163 1.794327 6 O s 45 -1.716743 2 C py
# 11 -1.586842 1 C px 194 -1.551211 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.691089D+00
# MO Center= -9.6D-02, 7.7D-01, 4.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.272050 4 Cl s 68 -4.925787 3 C s
# 43 -4.105294 2 C s 39 3.343228 2 C s
# 138 2.217023 5 O s 134 -1.892426 5 O s
# 14 1.860297 1 C s 119 -1.710886 4 Cl dxx
# 124 -1.688678 4 Cl dzz 92 -1.539136 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.711627D+00
# MO Center= -5.3D-01, -2.2D-01, 4.2D-03, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.875820 2 C s 72 -9.468569 3 C s
# 14 -7.947487 1 C s 39 -5.845957 2 C s
# 45 3.215855 2 C py 134 2.148071 5 O s
# 138 -1.997212 5 O s 93 1.703480 4 Cl s
# 224 -1.703461 11 H s 234 1.539422 12 H s
#
# Vector 169 Occ=0.000000D+00 E= 2.776018D+00
# MO Center= 4.9D-01, -3.5D-01, 7.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.957944 3 C s 214 3.261512 10 H s
# 204 -2.828741 9 H s 68 -2.790830 3 C s
# 138 -2.183254 5 O s 109 -2.056562 4 Cl s
# 41 -1.655302 2 C py 163 -1.446555 6 O s
# 42 1.416180 2 C pz 69 -1.412652 3 C px
#
# Vector 170 Occ=0.000000D+00 E= 2.805463D+00
# MO Center= 1.7D-01, -1.1D-01, 5.1D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.732396 11 H s 69 2.338209 3 C px
# 194 -1.861204 8 H s 39 1.698166 2 C s
# 214 -1.682137 10 H s 71 -1.620413 3 C pz
# 14 -1.473820 1 C s 163 -1.475261 6 O s
# 134 -1.333646 5 O s 244 -1.248270 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.853040D+00
# MO Center= 8.3D-01, -5.9D-01, -5.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.517383 1 C s 184 3.928934 7 H s
# 43 -3.255360 2 C s 68 2.582707 3 C s
# 41 -2.070744 2 C py 11 -2.035443 1 C px
# 10 -1.884921 1 C s 204 -1.414034 9 H s
# 194 1.322748 8 H s 39 -1.292229 2 C s
#
# Vector 172 Occ=0.000000D+00 E= 2.917073D+00
# MO Center= 6.9D-02, -3.0D-01, -3.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.455620 2 C s 35 -2.332081 2 C s
# 194 -2.331709 8 H s 224 -2.271363 11 H s
# 72 -2.048185 3 C s 134 -1.933328 5 O s
# 184 1.912303 7 H s 244 -1.655836 13 H s
# 12 1.521460 1 C py 56 -1.458222 2 C dyy
#
# Vector 173 Occ=0.000000D+00 E= 3.015028D+00
# MO Center= 2.7D-01, -8.8D-01, 2.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.538516 9 H s 41 3.749359 2 C py
# 14 3.520730 1 C s 134 -2.314618 5 O s
# 43 -2.093415 2 C s 72 1.539974 3 C s
# 56 -1.465275 2 C dyy 10 -1.167747 1 C s
# 184 1.164863 7 H s 203 -1.129698 9 H s
#
# Vector 174 Occ=0.000000D+00 E= 3.051251D+00
# MO Center= 4.2D-01, -3.5D-01, 1.8D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.361410 2 C s 194 -3.396773 8 H s
# 14 -3.072206 1 C s 68 -2.988921 3 C s
# 10 2.912657 1 C s 72 -2.722526 3 C s
# 214 2.702025 10 H s 163 -2.287768 6 O s
# 167 2.179098 6 O s 184 -1.939993 7 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.139052D+00
# MO Center= 2.2D-01, -7.2D-01, 1.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.396099 1 C s 204 -3.268891 9 H s
# 224 -3.132640 11 H s 41 -2.642839 2 C py
# 68 2.502424 3 C s 167 -2.378376 6 O s
# 14 2.243168 1 C s 72 -2.243828 3 C s
# 43 1.880847 2 C s 138 -1.730333 5 O s
#
# Vector 176 Occ=0.000000D+00 E= 3.190478D+00
# MO Center= 2.7D-02, -3.8D-01, 5.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.789153 5 O s 43 3.037635 2 C s
# 214 -2.557623 10 H s 138 -2.454220 5 O s
# 10 1.699327 1 C s 69 1.442075 3 C px
# 151 -1.438726 5 O dyy 72 -1.349491 3 C s
# 68 1.331829 3 C s 153 -1.276046 5 O dzz
#
# Vector 177 Occ=0.000000D+00 E= 3.199847D+00
# MO Center= 4.9D-01, -7.8D-01, -7.7D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.016607 1 C s 43 -5.506654 2 C s
# 163 5.504478 6 O s 39 3.504484 2 C s
# 167 -3.403122 6 O s 68 -2.659266 3 C s
# 177 -1.741992 6 O dxx 194 -1.713830 8 H s
# 180 -1.588968 6 O dyy 182 -1.514885 6 O dzz
#
# Vector 178 Occ=0.000000D+00 E= 3.272312D+00
# MO Center= 3.8D-01, -7.2D-01, -7.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.766843 2 C s 163 -5.326907 6 O s
# 14 -4.829367 1 C s 167 3.235403 6 O s
# 72 -2.777951 3 C s 214 -1.502933 10 H s
# 177 1.441260 6 O dxx 244 1.403123 13 H s
# 204 -1.382158 9 H s 180 1.220750 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.304813D+00
# MO Center= -5.4D-01, -5.3D-01, -7.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.922149 5 O s 138 -5.084280 5 O s
# 43 4.628183 2 C s 151 -2.121632 5 O dyy
# 153 -2.038447 5 O dzz 10 -2.020960 1 C s
# 148 -1.975316 5 O dxx 184 1.981703 7 H s
# 163 1.891020 6 O s 14 -1.785312 1 C s
#
# Vector 180 Occ=0.000000D+00 E= 3.349248D+00
# MO Center= 4.9D-01, 4.8D-02, 5.8D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.521210 2 C pz 70 2.477781 3 C py
# 10 1.998020 1 C s 68 -1.945379 3 C s
# 41 1.784958 2 C py 66 1.620849 3 C py
# 86 -1.582368 3 C dyz 39 1.538632 2 C s
# 104 1.543747 4 Cl py 71 1.375228 3 C pz
#
# Vector 181 Occ=0.000000D+00 E= 3.366504D+00
# MO Center= 3.8D-01, -2.2D-01, 4.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.332105 6 O s 10 -3.471101 1 C s
# 68 -3.471388 3 C s 72 -2.922458 3 C s
# 214 -2.683566 10 H s 64 2.284140 3 C s
# 224 -2.134953 11 H s 82 2.088890 3 C dxx
# 194 1.932085 8 H s 138 1.753772 5 O s
#
# Vector 182 Occ=0.000000D+00 E= 3.405497D+00
# MO Center= 3.9D-01, -4.4D-01, -1.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.435442 1 C s 43 -3.044100 2 C s
# 163 2.890524 6 O s 13 2.731012 1 C pz
# 68 -2.594981 3 C s 14 2.264937 1 C s
# 64 2.257285 3 C s 39 -2.193993 2 C s
# 42 2.030851 2 C pz 72 1.894113 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.457543D+00
# MO Center= 3.9D-01, -3.6D-01, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.219704 2 C s 163 -4.412799 6 O s
# 14 -3.441094 1 C s 72 -1.791746 3 C s
# 184 1.793032 7 H s 134 1.756305 5 O s
# 39 -1.686915 2 C s 138 -1.539355 5 O s
# 28 1.307197 1 C dyz 10 1.233886 1 C s
#
# Vector 184 Occ=0.000000D+00 E= 3.482695D+00
# MO Center= 1.2D-01, -6.1D-01, 2.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.457945 5 O s 43 -3.681469 2 C s
# 163 3.400171 6 O s 14 2.870417 1 C s
# 40 2.709727 2 C px 135 1.853037 5 O px
# 36 1.750344 2 C px 72 1.678933 3 C s
# 39 -1.639399 2 C s 214 1.479923 10 H s
#
# Vector 185 Occ=0.000000D+00 E= 3.498844D+00
# MO Center= 3.4D-01, -2.1D-01, 7.9D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.026531 5 O s 163 -1.439411 6 O s
# 39 -1.400359 2 C s 138 -1.315647 5 O s
# 86 1.253105 3 C dyz 84 -1.234003 3 C dxz
# 214 1.021627 10 H s 80 -0.975782 3 C dyz
# 41 0.900697 2 C py 135 0.905093 5 O px
#
# Vector 186 Occ=0.000000D+00 E= 3.513566D+00
# MO Center= 4.3D-01, -3.7D-01, -7.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.278698 2 C s 72 -3.843054 3 C s
# 68 2.646550 3 C s 224 -2.654450 11 H s
# 134 -2.109156 5 O s 42 -1.957578 2 C pz
# 10 -1.675864 1 C s 41 -1.587494 2 C py
# 25 -1.545997 1 C dxy 65 -1.539143 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.535348D+00
# MO Center= 3.6D-01, -3.4D-01, 3.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.826445 1 C s 204 2.689759 9 H s
# 72 -2.570508 3 C s 214 2.385355 10 H s
# 134 2.336803 5 O s 35 -2.003820 2 C s
# 138 -1.805782 5 O s 69 -1.547754 3 C px
# 83 1.542220 3 C dxy 64 -1.510540 3 C s
#
# Vector 188 Occ=0.000000D+00 E= 3.563369D+00
# MO Center= 4.2D-01, -5.2D-01, -2.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.099316 1 C s 163 3.065647 6 O s
# 39 -2.799457 2 C s 43 -2.378451 2 C s
# 68 2.345703 3 C s 13 2.172101 1 C pz
# 224 2.125724 11 H s 71 -2.087314 3 C pz
# 194 2.085718 8 H s 184 -1.958557 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.598216D+00
# MO Center= 4.8D-01, -4.1D-01, -2.0D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.660835 3 C s 194 2.737311 8 H s
# 12 -2.086414 1 C py 39 2.021183 2 C s
# 41 1.899158 2 C py 8 -1.697139 1 C py
# 109 -1.506214 4 Cl s 184 -1.485003 7 H s
# 11 1.435310 1 C px 214 1.420732 10 H s
#
# Vector 190 Occ=0.000000D+00 E= 3.625143D+00
# MO Center= 3.6D-01, -4.6D-01, -8.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.384776 1 C s 39 -3.400926 2 C s
# 55 2.172945 2 C dxz 163 -1.797754 6 O s
# 42 1.682555 2 C pz 28 1.633187 1 C dyz
# 35 1.455165 2 C s 83 1.432327 3 C dxy
# 69 -1.351600 3 C px 68 -1.304270 3 C s
#
# Vector 191 Occ=0.000000D+00 E= 3.640015D+00
# MO Center= 2.8D-01, -6.6D-01, -3.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.737630 2 C s 10 6.463195 1 C s
# 43 -4.940967 2 C s 14 3.949999 1 C s
# 6 -3.408981 1 C s 68 2.967648 3 C s
# 194 2.887217 8 H s 167 -2.807650 6 O s
# 57 -2.667061 2 C dyz 41 -2.381479 2 C py
#
# Vector 192 Occ=0.000000D+00 E= 3.673314D+00
# MO Center= 3.2D-01, -7.4D-01, -6.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.320460 2 C dxz 14 -1.858517 1 C s
# 7 -1.686392 1 C px 40 -1.510774 2 C px
# 29 1.426135 1 C dzz 13 1.417509 1 C pz
# 184 1.411185 7 H s 72 1.358701 3 C s
# 42 1.209043 2 C pz 138 -1.075945 5 O s
#
# Vector 193 Occ=0.000000D+00 E= 3.675335D+00
# MO Center= 2.3D-01, -6.2D-01, -4.2D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.458914 5 O s 43 2.117830 2 C s
# 58 1.757105 2 C dzz 68 -1.749780 3 C s
# 26 1.611617 1 C dxz 54 -1.592380 2 C dxy
# 163 -1.383520 6 O s 24 -1.293241 1 C dxx
# 28 1.288243 1 C dyz 42 -1.232892 2 C pz
#
# Vector 194 Occ=0.000000D+00 E= 3.684723D+00
# MO Center= 4.0D-01, -4.9D-01, 8.2D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.681506 1 C s 68 2.639530 3 C s
# 57 -1.684522 2 C dyz 72 -1.468267 3 C s
# 224 -1.441737 11 H s 43 -1.432584 2 C s
# 25 1.218763 1 C dxy 39 -1.175951 2 C s
# 71 -1.126718 3 C pz 184 1.079871 7 H s
#
# Vector 195 Occ=0.000000D+00 E= 3.708223D+00
# MO Center= 1.7D-01, -6.1D-01, 9.1D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.230814 10 H s 57 2.025172 2 C dyz
# 43 1.896438 2 C s 194 1.896837 8 H s
# 84 -1.801260 3 C dxz 54 -1.787934 2 C dxy
# 224 -1.723331 11 H s 65 -1.475545 3 C px
# 28 1.383259 1 C dyz 14 -1.240813 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.743540D+00
# MO Center= 1.6D-01, -5.3D-01, -6.7D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 -3.840834 9 H s 56 3.706745 2 C dyy
# 134 3.491490 5 O s 39 -3.311070 2 C s
# 184 -2.840037 7 H s 35 2.484772 2 C s
# 24 2.078778 1 C dxx 40 1.756440 2 C px
# 7 1.610877 1 C px 68 -1.582025 3 C s
#
# Vector 197 Occ=0.000000D+00 E= 3.821968D+00
# MO Center= -1.3D-01, -4.0D-01, -7.4D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.713572 2 C s 58 -1.883852 2 C dzz
# 14 1.520669 1 C s 214 1.440606 10 H s
# 25 1.382833 1 C dxy 83 1.388763 3 C dxy
# 65 -1.339952 3 C px 35 -1.309100 2 C s
# 40 -1.239337 2 C px 69 -1.197159 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.863391D+00
# MO Center= -4.8D-01, -1.5D+00, -1.5D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.434591 2 C s 39 3.660760 2 C s
# 14 -3.041661 1 C s 10 -1.940026 1 C s
# 42 -1.231610 2 C pz 109 -1.199272 4 Cl s
# 17 -1.087310 1 C pz 72 1.022650 3 C s
# 54 -0.991257 2 C dxy 248 -0.927649 13 H py
#
# Vector 199 Occ=0.000000D+00 E= 3.885765D+00
# MO Center= -3.2D-01, -2.7D-01, 2.3D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.528843 1 C s 68 -2.357333 3 C s
# 72 -2.282741 3 C s 10 1.419460 1 C s
# 64 1.226697 3 C s 43 1.191045 2 C s
# 54 -1.177222 2 C dxy 57 -1.056226 2 C dyz
# 39 0.990186 2 C s 46 0.973240 2 C pz
#
# Vector 200 Occ=0.000000D+00 E= 3.911278D+00
# MO Center= 2.0D-01, -3.1D-01, 3.4D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.998709 2 C s 39 2.509664 2 C s
# 72 -2.454875 3 C s 14 -1.860120 1 C s
# 134 -1.774940 5 O s 68 -1.727328 3 C s
# 205 -0.960804 9 H s 58 -0.885213 2 C dzz
# 69 0.780593 3 C px 163 0.767484 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.956428D+00
# MO Center= 5.4D-01, -2.4D-01, 1.0D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.657196 2 C s 72 -2.125519 3 C s
# 14 -1.977345 1 C s 39 1.569573 2 C s
# 69 -1.404128 3 C px 138 -1.137141 5 O s
# 41 -1.100625 2 C py 205 -0.993012 9 H s
# 44 0.923106 2 C px 215 0.927422 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.990796D+00
# MO Center= 7.4D-01, -3.2D-01, -5.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.138088 2 C s 72 -2.049066 3 C s
# 39 1.172361 2 C s 163 0.949574 6 O s
# 45 0.877830 2 C py 93 -0.793874 4 Cl s
# 188 0.782102 7 H py 25 0.774771 1 C dxy
# 191 -0.778626 7 H py 195 -0.723645 8 H s
#
# Vector 203 Occ=0.000000D+00 E= 4.026002D+00
# MO Center= 7.5D-01, -5.1D-01, -1.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.076405 2 C s 72 -1.236553 3 C s
# 204 -1.151714 9 H s 41 -1.099856 2 C py
# 205 -0.897795 9 H s 14 -0.794247 1 C s
# 10 0.741971 1 C s 163 -0.741700 6 O s
# 12 0.722334 1 C py 13 0.722635 1 C pz
#
# Vector 204 Occ=0.000000D+00 E= 4.045300D+00
# MO Center= -1.3D-01, -5.3D-01, 2.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.166170 2 C s 72 -3.506284 3 C s
# 134 -2.359608 5 O s 40 -2.067325 2 C px
# 10 1.912574 1 C s 14 -1.921255 1 C s
# 41 -1.585588 2 C py 39 -1.295418 2 C s
# 135 -1.166514 5 O px 204 -1.168182 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.076880D+00
# MO Center= 1.7D-01, -7.3D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.049160 3 C s 43 -3.236749 2 C s
# 10 2.006212 1 C s 39 -2.014521 2 C s
# 42 1.688743 2 C pz 11 -1.448453 1 C px
# 109 -1.144588 4 Cl s 184 1.060762 7 H s
# 224 -0.936487 11 H s 138 -0.830741 5 O s
#
# Vector 206 Occ=0.000000D+00 E= 4.103671D+00
# MO Center= 1.1D-01, -5.5D-01, -8.3D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.009810 2 C s 14 1.869705 1 C s
# 39 -1.734382 2 C s 72 1.675560 3 C s
# 68 1.532072 3 C s 10 0.977240 1 C s
# 167 -0.971755 6 O s 224 -0.955199 11 H s
# 36 0.864663 2 C px 70 -0.805376 3 C py
#
# Vector 207 Occ=0.000000D+00 E= 4.126048D+00
# MO Center= -3.4D-02, -8.8D-01, -1.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.060261 1 C s 10 1.921668 1 C s
# 72 -1.845899 3 C s 184 1.291081 7 H s
# 12 1.105380 1 C py 204 -1.108273 9 H s
# 46 1.088870 2 C pz 194 -1.073160 8 H s
# 39 -1.049434 2 C s 41 -0.871643 2 C py
#
# Vector 208 Occ=0.000000D+00 E= 4.163740D+00
# MO Center= 4.4D-01, -3.6D-01, 5.7D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.928708 3 C s 39 -2.139183 2 C s
# 71 -1.829376 3 C pz 134 1.626100 5 O s
# 64 -1.336251 3 C s 72 -1.324475 3 C s
# 93 -1.308807 4 Cl s 14 1.139691 1 C s
# 82 -1.112572 3 C dxx 163 -1.105671 6 O s
#
# Vector 209 Occ=0.000000D+00 E= 4.202297D+00
# MO Center= -2.5D-01, -6.1D-01, -1.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.670288 1 C s 43 -2.123185 2 C s
# 68 1.723452 3 C s 10 1.708258 1 C s
# 235 1.705961 12 H s 41 -1.527730 2 C py
# 39 -1.487797 2 C s 204 -1.340391 9 H s
# 46 0.954344 2 C pz 35 0.894575 2 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.206867D+00
# MO Center= 5.1D-01, -5.5D-01, -1.1D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.171722 1 C s 39 -2.074594 2 C s
# 163 -1.811265 6 O s 12 -1.790224 1 C py
# 11 -1.775890 1 C px 68 1.674077 3 C s
# 72 1.375869 3 C s 13 -1.306460 1 C pz
# 42 1.199729 2 C pz 167 -1.013880 6 O s
#
# Vector 211 Occ=0.000000D+00 E= 4.228460D+00
# MO Center= 4.8D-01, -3.0D-01, 6.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.644065 3 C s 68 2.266942 3 C s
# 14 -2.092093 1 C s 39 -1.739634 2 C s
# 10 -1.416131 1 C s 163 1.323269 6 O s
# 42 1.280226 2 C pz 204 -1.128340 9 H s
# 40 1.087889 2 C px 109 -1.024690 4 Cl s
#
# Vector 212 Occ=0.000000D+00 E= 4.247908D+00
# MO Center= -1.5D-01, -1.2D+00, -1.3D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.589824 3 C s 245 1.867839 13 H s
# 163 -1.694132 6 O s 14 -1.597835 1 C s
# 109 -1.491895 4 Cl s 12 -1.299602 1 C py
# 235 1.177374 12 H s 68 1.160512 3 C s
# 43 -1.054482 2 C s 41 1.024699 2 C py
#
# Vector 213 Occ=0.000000D+00 E= 4.289134D+00
# MO Center= -6.5D-01, -8.5D-01, -1.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.194800 2 C s 134 2.904566 5 O s
# 14 -2.702619 1 C s 72 -2.180218 3 C s
# 40 1.511389 2 C px 235 -1.437288 12 H s
# 39 -1.169622 2 C s 93 -1.090368 4 Cl s
# 151 -1.052774 5 O dyy 238 -0.875120 12 H py
#
# Vector 214 Occ=0.000000D+00 E= 4.296873D+00
# MO Center= -5.3D-02, 1.9D-02, -5.8D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.607197 2 C s 43 4.505632 2 C s
# 41 3.472944 2 C py 35 -2.586147 2 C s
# 204 2.304658 9 H s 56 -2.096226 2 C dyy
# 45 1.883502 2 C py 134 -1.886265 5 O s
# 68 -1.651304 3 C s 14 -1.604377 1 C s
#
# Vector 215 Occ=0.000000D+00 E= 4.350874D+00
# MO Center= 1.0D-01, -1.1D+00, -3.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.624321 3 C s 14 -1.990071 1 C s
# 68 1.765570 3 C s 42 -1.648647 2 C pz
# 39 1.508825 2 C s 184 1.501170 7 H s
# 38 1.080194 2 C pz 6 -0.978084 1 C s
# 235 -0.918344 12 H s 24 -0.881647 1 C dxx
#
# Vector 216 Occ=0.000000D+00 E= 4.575877D+00
# MO Center= 1.7D-01, 1.5D+00, 8.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.785012 4 Cl s 92 6.220155 4 Cl s
# 119 -4.395679 4 Cl dxx 124 -4.375713 4 Cl dzz
# 122 -4.346225 4 Cl dyy 109 -4.029008 4 Cl s
# 91 -3.614485 4 Cl s 118 -3.088195 4 Cl dzz
# 72 3.066228 3 C s 113 -3.080236 4 Cl dxx
#
# Vector 217 Occ=0.000000D+00 E= 4.607183D+00
# MO Center= 5.1D-01, -2.5D-01, 3.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 4.066731 4 Cl s 72 -2.862050 3 C s
# 68 -2.089924 3 C s 43 -2.009969 2 C s
# 92 1.963928 4 Cl s 124 -1.537481 4 Cl dzz
# 119 -1.470292 4 Cl dxx 122 -1.338072 4 Cl dyy
# 205 1.316252 9 H s 215 1.260899 10 H s
#
# Vector 218 Occ=0.000000D+00 E= 4.803606D+00
# MO Center= 5.9D-01, -3.6D-01, 4.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.625462 3 C s 14 -2.289513 1 C s
# 43 -1.533095 2 C s 38 -1.513550 2 C pz
# 109 -1.496295 4 Cl s 42 -1.088833 2 C pz
# 67 -0.947644 3 C pz 6 -0.905220 1 C s
# 215 -0.909466 10 H s 9 -0.859987 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.952770D+00
# MO Center= 1.6D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.999970 2 C s 72 -3.281374 3 C s
# 39 -1.693277 2 C s 14 -1.595053 1 C s
# 205 -1.410291 9 H s 37 1.227240 2 C py
# 68 1.151644 3 C s 206 -1.085824 9 H s
# 109 1.053532 4 Cl s 10 1.023476 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.034579D+00
# MO Center= 4.6D-01, -2.5D-01, 4.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.110466 2 C s 10 -0.951378 1 C s
# 65 0.922609 3 C px 43 -0.795436 2 C s
# 184 0.794539 7 H s 224 0.772462 11 H s
# 78 0.657676 3 C dxz 217 0.640177 10 H px
# 229 -0.636630 11 H pz 7 -0.630866 1 C px
#
# Vector 221 Occ=0.000000D+00 E= 5.086356D+00
# MO Center= 4.5D-01, -1.0D+00, -1.2D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.733337 2 C s 14 -1.104001 1 C s
# 72 -0.937511 3 C s 134 -0.916696 5 O s
# 161 -0.873441 6 O py 162 0.783488 6 O pz
# 17 -0.747591 1 C pz 109 -0.730920 4 Cl s
# 45 0.703659 2 C py 157 0.702260 6 O py
#
# Vector 222 Occ=0.000000D+00 E= 5.131769D+00
# MO Center= 5.7D-01, -8.5D-01, -8.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.136422 2 C s 196 1.105657 8 H s
# 72 1.068846 3 C s 15 0.981857 1 C px
# 44 -0.889823 2 C px 46 -0.893351 2 C pz
# 16 -0.879988 1 C py 65 -0.879438 3 C px
# 14 -0.848523 1 C s 10 -0.842963 1 C s
#
# Vector 223 Occ=0.000000D+00 E= 5.191740D+00
# MO Center= -1.1D+00, -7.0D-01, -7.7D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 -1.538324 5 O pz 14 1.509535 1 C s
# 68 1.513337 3 C s 46 1.406468 2 C pz
# 129 1.168001 5 O pz 137 1.154004 5 O pz
# 42 -1.049989 2 C pz 10 -0.956228 1 C s
# 109 -0.880987 4 Cl s 45 0.824227 2 C py
#
# Vector 224 Occ=0.000000D+00 E= 5.584202D+00
# MO Center= -1.2D+00, -7.2D-01, 3.3D-02, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.749677 2 C s 131 1.540727 5 O px
# 134 -1.532678 5 O s 35 -1.282926 2 C s
# 10 -1.271352 1 C s 53 -1.194907 2 C dxx
# 72 1.061164 3 C s 127 -1.054218 5 O px
# 36 0.950655 2 C px 68 -0.917004 3 C s
#
# Vector 225 Occ=0.000000D+00 E= 5.620251D+00
# MO Center= 2.4D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.972174 1 C s 162 1.319316 6 O pz
# 161 1.009482 6 O py 8 0.950530 1 C py
# 158 -0.903218 6 O pz 138 -0.894276 5 O s
# 6 -0.819169 1 C s 57 0.804968 2 C dyz
# 25 -0.798412 1 C dxy 177 0.756659 6 O dxx
#
# Vector 226 Occ=0.000000D+00 E= 5.990154D+00
# MO Center= -6.9D-01, -1.0D+00, -9.8D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.984969 2 C s 72 -2.091494 3 C s
# 39 -1.459874 2 C s 160 -1.324034 6 O px
# 132 -1.284402 5 O py 41 -1.201380 2 C py
# 234 1.047925 12 H s 244 -1.049378 13 H s
# 204 -1.041500 9 H s 151 -1.011485 5 O dyy
#
# Vector 227 Occ=0.000000D+00 E= 6.012316D+00
# MO Center= -6.7D-01, -1.1D+00, -1.0D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.234449 2 C s 160 -1.400007 6 O px
# 244 -1.324999 13 H s 234 -1.313273 12 H s
# 132 1.250541 5 O py 56 -1.029155 2 C dyy
# 177 0.943201 6 O dxx 14 0.895137 1 C s
# 156 0.831206 6 O px 151 0.819578 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.918035D+00
# MO Center= -5.3D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.788967 2 C s 14 -2.169808 1 C s
# 146 1.284770 5 O dyz 10 -1.247293 1 C s
# 172 -1.087986 6 O dxy 173 0.818635 6 O dxz
# 152 -0.804059 5 O dyz 72 -0.738143 3 C s
# 41 0.698382 2 C py 45 0.701719 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.953988D+00
# MO Center= -6.8D-01, -1.1D+00, -9.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.409997 5 O dyz 43 1.308475 2 C s
# 72 -1.228337 3 C s 39 1.130989 2 C s
# 172 1.012739 6 O dxy 152 -0.909028 5 O dyz
# 173 -0.815447 6 O dxz 10 -0.791114 1 C s
# 178 -0.643577 6 O dxy 57 0.530212 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033206D+00
# MO Center= -6.2D-01, -1.2D+00, -1.0D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.370436 3 C s 144 1.225529 5 O dxz
# 10 -1.191058 1 C s 150 -0.876409 5 O dxz
# 43 -0.698424 2 C s 134 -0.614877 5 O s
# 174 -0.615371 6 O dyy 55 -0.606138 2 C dxz
# 176 0.606803 6 O dzz 143 0.567427 5 O dxy
#
# Vector 231 Occ=0.000000D+00 E= 7.051404D+00
# MO Center= -5.0D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 144 -1.096733 5 O dxz 10 1.079628 1 C s
# 134 -0.967154 5 O s 14 0.926387 1 C s
# 42 -0.853810 2 C pz 150 0.780088 5 O dxz
# 174 -0.620681 6 O dyy 176 0.619330 6 O dzz
# 173 0.615404 6 O dxz 72 -0.592116 3 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.124756D+00
# MO Center= -1.1D+00, -8.9D-01, -3.5D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.918935 2 C s 134 1.633341 5 O s
# 143 -1.427765 5 O dxy 234 -1.236620 12 H s
# 43 -1.205738 2 C s 136 1.153096 5 O py
# 10 -1.144552 1 C s 149 1.091955 5 O dxy
# 35 -0.949810 2 C s 54 0.865925 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.177910D+00
# MO Center= -3.6D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.886952 1 C s 163 -1.884410 6 O s
# 43 -1.732981 2 C s 173 -1.257866 6 O dxz
# 144 -1.105977 5 O dxz 179 0.975054 6 O dxz
# 244 0.943805 13 H s 164 0.876007 6 O px
# 150 0.858983 5 O dxz 175 0.813116 6 O dyz
#
# Vector 234 Occ=0.000000D+00 E= 7.272336D+00
# MO Center= 1.4D-01, -1.6D+00, -2.0D+00, r^2= 8.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.459707 6 O s 43 -2.018811 2 C s
# 175 -1.556116 6 O dyz 181 1.438330 6 O dyz
# 6 -1.271228 1 C s 244 -1.232066 13 H s
# 166 1.171928 6 O pz 134 1.127924 5 O s
# 10 -1.105854 1 C s 14 1.053881 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299645D+00
# MO Center= -1.2D+00, -8.5D-01, -2.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.365494 5 O s 43 -2.105235 2 C s
# 135 1.400169 5 O px 40 1.289798 2 C px
# 234 -1.289502 12 H s 35 -1.217732 2 C s
# 153 -1.098610 5 O dzz 143 1.066266 5 O dxy
# 138 0.955937 5 O s 149 -0.919786 5 O dxy
#
# Vector 236 Occ=0.000000D+00 E= 7.487312D+00
# MO Center= -1.1D+00, -9.3D-01, -4.2D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.332883 2 C s 234 -1.701705 12 H s
# 138 -1.690739 5 O s 135 -1.417428 5 O px
# 39 1.369271 2 C s 136 1.277966 5 O py
# 40 -1.115937 2 C px 151 1.060935 5 O dyy
# 10 0.991141 1 C s 145 -0.969010 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.493945D+00
# MO Center= -1.2D-01, -1.5D+00, -1.7D+00, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.445799 2 C s 244 1.875246 13 H s
# 164 1.561083 6 O px 14 -1.511096 1 C s
# 72 -1.219671 3 C s 171 1.003948 6 O dxx
# 177 -0.988050 6 O dxx 45 0.976616 2 C py
# 163 -0.915198 6 O s 250 0.916998 13 H px
#
# Vector 238 Occ=0.000000D+00 E= 8.757082D+00
# MO Center= 4.8D-01, 6.4D-02, 1.2D+00, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.062571 3 C s 64 6.017903 3 C s
# 76 -3.131937 3 C dxx 79 -3.125649 3 C dyy
# 81 -3.119499 3 C dzz 82 -2.749015 3 C dxx
# 87 -2.733993 3 C dzz 85 -2.685173 3 C dyy
# 10 -2.104510 1 C s 72 1.891805 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.840861D+00
# MO Center= 9.3D-02, -7.7D-01, -2.2D-02, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.901643 2 C s 10 -5.352739 1 C s
# 35 4.693241 2 C s 56 -3.068551 2 C dyy
# 53 -2.950582 2 C dxx 68 -2.957364 3 C s
# 47 -2.865044 2 C dxx 50 -2.863681 2 C dyy
# 52 -2.828520 2 C dzz 58 -2.780219 2 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.842481D+00
# MO Center= 5.2D-01, -6.6D-01, -8.5D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.331541 1 C s 6 5.310837 1 C s
# 39 4.567268 2 C s 43 -4.495738 2 C s
# 14 4.402680 1 C s 23 -2.866354 1 C dzz
# 18 -2.850447 1 C dxx 21 -2.855213 1 C dyy
# 24 -2.678167 1 C dxx 27 -2.558769 1 C dyy
#
# Vector 241 Occ=0.000000D+00 E= 1.434184D+01
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.366377 4 Cl s 92 4.868299 4 Cl s
# 90 -3.142722 4 Cl s 113 -2.637729 4 Cl dxx
# 116 -2.645139 4 Cl dyy 118 -2.637404 4 Cl dzz
# 119 -2.114385 4 Cl dxx 124 -2.115008 4 Cl dzz
# 122 -2.081010 4 Cl dyy 109 -1.639285 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776727D+01
# MO Center= 2.2D-01, -1.6D+00, -2.1D+00, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.714494 6 O s 163 6.223656 6 O s
# 43 -5.356834 2 C s 14 5.150035 1 C s
# 174 -3.312549 6 O dyy 176 -3.310520 6 O dzz
# 171 -3.293836 6 O dxx 167 -3.140966 6 O s
# 182 -2.726710 6 O dzz 180 -2.712591 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781745D+01
# MO Center= -1.5D+00, -7.5D-01, 1.2D-02, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.639659 5 O s 134 6.573567 5 O s
# 43 5.545720 2 C s 138 -3.877083 5 O s
# 142 -3.309918 5 O dxx 147 -3.319323 5 O dzz
# 145 -3.302464 5 O dyy 148 -2.799862 5 O dxx
# 153 -2.779282 5 O dzz 151 -2.756323 5 O dyy
#
# Vector 244 Occ=0.000000D+00 E= 2.601975D+01
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.235760 4 Cl px 94 3.210478 4 Cl px
# 100 -2.312316 4 Cl px 103 1.269851 4 Cl px
# 99 -1.169623 4 Cl pz 96 -1.160485 4 Cl pz
# 102 0.836023 4 Cl pz 106 -0.617666 4 Cl px
# 105 -0.460819 4 Cl pz 196 -0.426032 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.615454D+01
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.376944 2 C s 99 -3.260901 4 Cl pz
# 96 -3.239337 4 Cl pz 102 2.352881 4 Cl pz
# 72 -2.090743 3 C s 39 -1.930000 2 C s
# 14 -1.695955 1 C s 105 -1.328935 4 Cl pz
# 97 -1.139319 4 Cl px 94 -1.131844 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.718342D+01
# MO Center= 1.4D-01, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.538563 4 Cl py 98 3.528293 4 Cl py
# 101 -2.766457 4 Cl py 104 2.031740 4 Cl py
# 39 1.810181 2 C s 68 1.673151 3 C s
# 93 -1.131538 4 Cl s 70 0.912495 3 C py
# 92 0.780665 4 Cl s 134 -0.691502 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504768D+01
# MO Center= 4.1D-01, -3.6D-02, 1.1D+00, r^2= 9.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.634073 3 C s 64 5.171831 3 C s
# 39 4.530242 2 C s 60 -4.205600 3 C s
# 43 -3.499548 2 C s 14 2.988177 1 C s
# 85 -2.859957 3 C dyy 87 -2.707173 3 C dzz
# 82 -2.686198 3 C dxx 79 -2.600291 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550930D+01
# MO Center= 5.0D-01, -6.2D-01, -6.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.352877 1 C s 39 6.729664 2 C s
# 6 4.662000 1 C s 2 -3.851018 1 C s
# 68 -3.729401 3 C s 14 3.594598 1 C s
# 43 -3.233156 2 C s 24 -2.668183 1 C dxx
# 29 -2.663056 1 C dzz 27 -2.481410 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587456D+01
# MO Center= 1.9D-01, -7.1D-01, -1.3D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.576602 2 C s 10 -7.132540 1 C s
# 68 -3.925433 3 C s 35 3.758175 2 C s
# 31 -3.734070 2 C s 56 -2.999936 2 C dyy
# 53 -2.876359 2 C dxx 58 -2.810455 2 C dzz
# 2 2.445546 1 C s 50 -2.315104 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731340D+01
# MO Center= 1.1D-01, -1.6D+00, -2.0D+00, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.983828 6 O s 159 5.167457 6 O s
# 14 5.066822 1 C s 43 -4.748348 2 C s
# 155 -4.201071 6 O s 167 -3.296266 6 O s
# 154 2.620567 6 O s 180 -2.389289 6 O dyy
# 182 -2.397342 6 O dzz 177 -2.368525 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771081D+01
# MO Center= -1.4D+00, -8.1D-01, -1.2D-01, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.175675 2 C s 134 6.499337 5 O s
# 130 5.134289 5 O s 126 -4.232705 5 O s
# 138 -4.235930 5 O s 14 -4.074310 1 C s
# 125 2.627458 5 O s 148 -2.519331 5 O dxx
# 151 -2.476796 5 O dyy 153 -2.481309 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211148D+02
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979119 4 Cl s 90 -1.766626 4 Cl s
# 88 -1.555298 4 Cl s 93 1.203787 4 Cl s
# 92 1.088386 4 Cl s 91 0.776300 4 Cl s
# 113 -0.623775 4 Cl dxx 116 -0.625181 4 Cl dyy
# 118 -0.623703 4 Cl dzz 119 -0.469692 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.00907772 y = 0.11933686 z = 0.04332190
#
# moments of inertia (a.u.)
# ------------------
# 1221.932108209700 -55.405502515445 15.851713650302
# -55.405502515445 725.414965843910 -446.164699112326
# 15.851713650302 -446.164699112326 868.126360759518
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.189005 -0.257975 -0.257975 0.704955
# 1 0 1 0 0.097733 -0.573204 -0.573204 1.244141
# 1 0 0 1 0.624875 -0.207703 -0.207703 1.040281
#
# 2 2 0 0 -31.993212 -70.444833 -70.444833 108.896455
# 2 1 1 0 -1.083991 -13.725756 -13.725756 26.367520
# 2 1 0 1 2.819646 4.383411 4.383411 -5.947177
# 2 0 2 0 -36.349400 -192.408690 -192.408690 348.467980
# 2 0 1 1 -3.882767 -114.280641 -114.280641 224.678515
# 2 0 0 2 -34.876822 -164.719751 -164.719751 294.562680
#
# Line search:
# step= 1.00 grad=-1.5D-04 hess= 4.7D-05 energy= -729.302351 mode=downhill
# new step= 1.64 predicted energy= -729.302370
#
# --------
# Step 3
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.65463640 -0.63970153 -1.16438211
# 2 C 6.0000 -0.03725798 -0.81820279 0.18415074
# 3 C 6.0000 0.46924715 0.09703691 1.28356646
# 4 Cl 17.0000 0.13061303 1.85531363 0.92539797
# 5 O 8.0000 -1.45334668 -0.74261018 0.02775753
# 6 O 8.0000 0.22103869 -1.62156147 -2.08807190
# 7 H 1.0000 1.73245005 -0.76789610 -1.05196806
# 8 H 1.0000 0.47046278 0.36969182 -1.54714796
# 9 H 1.0000 0.14716286 -1.84112690 0.52778464
# 10 H 1.0000 1.54455736 0.00892714 1.41738023
# 11 H 1.0000 -0.03555388 -0.11330277 2.22203372
# 12 H 1.0000 -1.69500194 0.18540305 -0.07993569
# 13 H 1.0000 -0.73661905 -1.68685337 -2.00629885
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.4829305726
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.5842451277 1.1651989635 1.0414451749
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 1542.9
# Time prior to 1st pass: 1542.9
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3023454590 -1.04D+03 9.74D-05 1.71D-04 1576.4
# d= 0,ls=0.0,diis 2 -729.3023692069 -2.37D-05 2.17D-05 1.15D-05 1609.9
# d= 0,ls=0.0,diis 3 -729.3023678359 1.37D-06 1.41D-05 2.77D-05 1643.5
# d= 0,ls=0.0,diis 4 -729.3023703333 -2.50D-06 5.22D-06 1.60D-07 1677.0
# d= 0,ls=0.0,diis 5 -729.3023703481 -1.48D-08 2.73D-06 1.91D-08 1710.5
#
#
# Total DFT energy = -729.302370348136
# One electron energy = -1616.233645347834
# Coulomb energy = 641.825476652876
# Exchange-Corr. energy = -64.377132225773
# Nuclear repulsion energy = 309.482930572596
#
# Numeric. integr. density = 57.999970052192
#
# Total iterative time = 167.6s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015594D+02
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915372D+01
# MO Center= -1.5D+00, -7.4D-01, 2.8D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463246 5 O s
# 134 0.037208 5 O s 43 0.033237 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913387D+01
# MO Center= 2.2D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463331 6 O s
# 43 -0.038398 2 C s 14 0.034887 1 C s
# 163 0.034594 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025355D+01
# MO Center= 7.5D-02, -6.2D-01, 4.3D-01, r^2= 4.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.498979 2 C s 31 0.399857 2 C s
# 59 0.265615 3 C s 60 0.213080 3 C s
# 39 0.079379 2 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025326D+01
# MO Center= 3.6D-01, -1.1D-01, 1.0D+00, r^2= 4.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.498939 3 C s 60 0.400035 3 C s
# 30 -0.265719 2 C s 31 -0.212852 2 C s
# 68 0.065372 3 C s 39 -0.040209 2 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023036D+01
# MO Center= 6.5D-01, -6.4D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453000 1 C s
# 10 0.071771 1 C s 6 0.028544 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473519D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612211 4 Cl s 90 0.500755 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237764D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.188971 4 Cl py 98 0.321512 4 Cl py
# 96 -0.234771 4 Cl pz 94 -0.229560 4 Cl px
# 99 -0.063481 4 Cl pz 97 -0.062074 4 Cl px
# 101 0.051067 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228497D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.903019 4 Cl px 96 0.774640 4 Cl pz
# 95 0.327320 4 Cl py 97 0.244106 4 Cl px
# 99 0.209404 4 Cl pz 98 0.088485 4 Cl py
# 100 0.038155 4 Cl px 102 0.032722 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228083D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.931370 4 Cl pz 94 -0.809000 4 Cl px
# 99 0.251767 4 Cl pz 97 -0.218687 4 Cl px
# 102 0.039315 4 Cl pz 100 -0.034154 4 Cl px
# 95 0.027714 4 Cl py
#
# Vector 11 Occ=2.000000D+00 E=-1.058091D+00
# MO Center= -9.3D-01, -7.6D-01, -3.1D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.447767 5 O s 134 0.296373 5 O s
# 159 0.204729 6 O s 35 0.159548 2 C s
# 126 -0.151683 5 O s 163 0.132899 6 O s
# 125 -0.098401 5 O s 6 0.093007 1 C s
# 233 0.079417 12 H s 155 -0.069669 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026941D+00
# MO Center= -1.3D-01, -1.3D+00, -1.5D+00, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.468270 6 O s 163 0.302178 6 O s
# 130 -0.234557 5 O s 155 -0.157520 6 O s
# 134 -0.156413 5 O s 6 0.123778 1 C s
# 43 -0.103919 2 C s 154 -0.102138 6 O s
# 243 0.082954 13 H s 126 0.079017 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.722478D-01
# MO Center= 2.1D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.555401 4 Cl s 91 -0.311009 4 Cl s
# 64 0.270859 3 C s 93 0.210253 4 Cl s
# 90 -0.172383 4 Cl s 130 -0.100966 5 O s
# 60 -0.095067 3 C s 109 0.094175 4 Cl s
# 35 0.088748 2 C s 89 0.084432 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.753471D-01
# MO Center= 1.4D-01, -1.6D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.346064 4 Cl s 35 -0.306874 2 C s
# 6 -0.208484 1 C s 91 -0.192447 4 Cl s
# 64 -0.168018 3 C s 43 0.147934 2 C s
# 93 0.144569 4 Cl s 130 0.136390 5 O s
# 159 0.111405 6 O s 31 0.108537 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.938936D-01
# MO Center= 4.4D-01, -2.6D-01, -9.5D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.319726 1 C s 64 -0.289640 3 C s
# 92 0.229254 4 Cl s 91 -0.128878 4 Cl s
# 159 -0.128436 6 O s 93 0.120138 4 Cl s
# 68 -0.112420 3 C s 2 -0.110581 1 C s
# 38 -0.110268 2 C pz 60 0.099210 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.288511D-01
# MO Center= -1.6D-01, -5.0D-01, 1.3D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.250571 2 C s 64 -0.209101 3 C s
# 43 -0.186111 2 C s 6 -0.166864 1 C s
# 92 0.158968 4 Cl s 131 0.140785 5 O px
# 132 -0.128343 5 O py 234 -0.101838 12 H s
# 93 0.100301 4 Cl s 127 0.095664 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.409870D-01
# MO Center= -4.4D-02, -8.6D-01, -7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.204709 6 O px 156 0.141634 6 O px
# 43 0.133805 2 C s 164 0.132036 6 O px
# 244 -0.129544 13 H s 132 -0.124830 5 O py
# 9 -0.117906 1 C pz 37 -0.110570 2 C py
# 8 -0.108662 1 C py 67 0.106272 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.107312D-01
# MO Center= -1.1D-01, -5.1D-01, -1.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.171014 5 O px 36 0.156499 2 C px
# 135 -0.131949 5 O px 127 -0.116258 5 O px
# 8 -0.111104 1 C py 194 -0.108083 8 H s
# 32 0.106919 2 C px 234 0.104981 12 H s
# 132 0.104401 5 O py 204 0.101795 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.022180D-01
# MO Center= 1.3D-01, -2.9D-01, 5.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.199824 3 C px 214 0.160298 10 H s
# 61 0.141932 3 C px 38 -0.128979 2 C pz
# 69 0.120832 3 C px 134 0.120461 5 O s
# 132 -0.119307 5 O py 213 0.118778 10 H s
# 37 -0.112739 2 C py 14 -0.104856 1 C s
#
# Vector 20 Occ=2.000000D+00 E=-4.611784D-01
# MO Center= 2.3D-01, -4.4D-01, -5.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.159187 1 C py 104 0.149988 4 Cl py
# 160 -0.132438 6 O px 162 -0.122875 6 O pz
# 7 0.121463 1 C px 4 0.109949 1 C py
# 194 0.108194 8 H s 38 0.099955 2 C pz
# 184 0.099729 7 H s 95 -0.097189 4 Cl py
#
# Vector 21 Occ=2.000000D+00 E=-4.595421D-01
# MO Center= 1.5D-01, -3.2D-01, 4.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.170594 3 C pz 224 0.160409 11 H s
# 65 -0.126489 3 C px 223 0.120860 11 H s
# 63 0.118417 3 C pz 71 0.117032 3 C pz
# 162 0.111410 6 O pz 7 -0.099803 1 C px
# 163 -0.097378 6 O s 103 -0.096531 4 Cl px
#
# Vector 22 Occ=2.000000D+00 E=-4.370869D-01
# MO Center= 5.5D-01, -1.9D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.221515 4 Cl py 161 0.171300 6 O py
# 7 -0.157809 1 C px 184 -0.148812 7 H s
# 95 -0.144840 4 Cl py 66 -0.135528 3 C py
# 165 0.135237 6 O py 9 -0.130798 1 C pz
# 93 0.126147 4 Cl s 157 0.116284 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.046440D-01
# MO Center= -1.8D-01, -1.2D-01, 2.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.269588 4 Cl py 131 0.193896 5 O px
# 95 -0.174972 4 Cl py 135 0.159130 5 O px
# 127 0.131862 5 O px 101 0.130604 4 Cl py
# 107 0.126365 4 Cl py 93 0.115614 4 Cl s
# 161 -0.110897 6 O py 39 -0.104881 2 C s
#
# Vector 24 Occ=2.000000D+00 E=-3.679611D-01
# MO Center= -2.5D-01, -6.9D-01, -2.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.281898 2 C s 72 -0.219300 3 C s
# 132 0.177625 5 O py 162 -0.174615 6 O pz
# 204 0.163191 9 H s 37 -0.158985 2 C py
# 166 -0.153577 6 O pz 136 0.143040 5 O py
# 134 -0.142202 5 O s 105 0.129194 4 Cl pz
#
# Vector 25 Occ=2.000000D+00 E=-3.545519D-01
# MO Center= -2.1D-01, -1.0D+00, -9.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.183150 5 O pz 160 -0.179678 6 O px
# 163 -0.177659 6 O s 137 0.167987 5 O pz
# 162 0.161730 6 O pz 132 0.138137 5 O py
# 164 -0.137666 6 O px 166 0.138012 6 O pz
# 129 0.126432 5 O pz 156 -0.126381 6 O px
#
# Vector 26 Occ=2.000000D+00 E=-3.279138D-01
# MO Center= -7.8D-03, 1.2D+00, 6.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 105 0.409015 4 Cl pz 43 0.396362 2 C s
# 108 0.284342 4 Cl pz 96 -0.254724 4 Cl pz
# 103 0.222822 4 Cl px 72 -0.192669 3 C s
# 102 0.192866 4 Cl pz 106 0.156688 4 Cl px
# 104 0.150905 4 Cl py 94 -0.137998 4 Cl px
#
# Vector 27 Occ=2.000000D+00 E=-3.208290D-01
# MO Center= 1.6D-01, 1.3D+00, 6.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.427830 4 Cl px 106 0.296097 4 Cl px
# 105 -0.275068 4 Cl pz 94 -0.265646 4 Cl px
# 100 0.201438 4 Cl px 108 -0.192811 4 Cl pz
# 96 0.171287 4 Cl pz 102 -0.130111 4 Cl pz
# 196 0.108416 8 H s 224 0.102462 11 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.141146D-01
# MO Center= -4.7D-01, -4.4D-01, -2.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.301254 5 O pz 137 0.292109 5 O pz
# 129 0.208499 5 O pz 103 -0.200379 4 Cl px
# 72 0.192472 3 C s 161 -0.155410 6 O py
# 43 -0.153026 2 C s 106 -0.141455 4 Cl px
# 165 -0.135213 6 O py 94 0.123991 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.807874D-01
# MO Center= 8.5D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.291567 2 C s 162 0.247346 6 O pz
# 166 0.243134 6 O pz 161 -0.228928 6 O py
# 165 -0.213888 6 O py 14 -0.212309 1 C s
# 158 0.171257 6 O pz 105 0.162241 4 Cl pz
# 157 -0.157681 6 O py 133 -0.137192 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.833341D-02
# MO Center= 2.9D-01, 6.5D-01, 1.0D+00, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.958517 3 C s 109 -2.227141 4 Cl s
# 43 -1.229871 2 C s 74 1.099952 3 C py
# 111 0.886371 4 Cl py 216 -0.810082 10 H s
# 196 0.624303 8 H s 68 0.576589 3 C s
# 45 -0.564050 2 C py 226 -0.513212 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.596345D-02
# MO Center= 2.2D-01, -2.0D-01, 6.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.278550 1 C s 72 3.108933 3 C s
# 43 -1.451886 2 C s 226 -1.181482 11 H s
# 206 -0.945683 9 H s 216 -0.902883 10 H s
# 45 -0.774107 2 C py 196 -0.686000 8 H s
# 186 -0.527763 7 H s 236 -0.509953 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.406775D-03
# MO Center= -3.3D-01, -9.9D-03, -4.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.692077 10 H s 72 1.180314 3 C s
# 73 -1.124829 3 C px 109 -1.124933 4 Cl s
# 46 -0.965481 2 C pz 236 -0.964248 12 H s
# 246 -0.942923 13 H s 186 0.741062 7 H s
# 14 -0.725701 1 C s 111 0.630915 4 Cl py
#
# Vector 33 Occ=0.000000D+00 E= 1.142651D-02
# MO Center= 2.1D-01, -7.5D-01, 3.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.675842 1 C s 226 2.434883 11 H s
# 43 -2.218091 2 C s 206 -1.728253 9 H s
# 45 -1.557570 2 C py 186 -1.539272 7 H s
# 72 -1.071596 3 C s 73 0.879987 3 C px
# 236 0.822434 12 H s 75 -0.758289 3 C pz
#
# Vector 34 Occ=0.000000D+00 E= 1.307093D-02
# MO Center= 5.2D-01, -1.0D+00, 2.7D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.585856 9 H s 43 -2.416451 2 C s
# 45 1.994755 2 C py 14 1.715714 1 C s
# 186 -1.386081 7 H s 216 -1.349031 10 H s
# 196 -1.097151 8 H s 226 1.087311 11 H s
# 73 0.854837 3 C px 205 0.733927 9 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.524718D-02
# MO Center= 2.6D-01, 5.2D-01, -2.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.542484 1 C s 43 -7.883057 2 C s
# 196 -4.022486 8 H s 226 -3.388663 11 H s
# 216 2.984137 10 H s 45 -1.941292 2 C py
# 72 1.948606 3 C s 73 -1.853353 3 C px
# 236 1.582645 12 H s 15 -1.388737 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.794855D-02
# MO Center= 6.5D-01, -4.3D-01, 4.3D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.543657 2 C s 72 -11.545104 3 C s
# 216 3.173108 10 H s 186 -2.742568 7 H s
# 75 2.564602 3 C pz 45 2.011430 2 C py
# 246 1.764333 13 H s 15 1.531822 1 C px
# 14 -1.348541 1 C s 109 1.259411 4 Cl s
#
# Vector 37 Occ=0.000000D+00 E= 4.741491D-02
# MO Center= 7.9D-01, -1.2D-01, -3.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 3.904545 7 H s 206 -3.877320 9 H s
# 196 -3.512367 8 H s 43 3.133992 2 C s
# 226 3.091701 11 H s 45 -2.731267 2 C py
# 14 -2.144271 1 C s 75 -1.510611 3 C pz
# 16 1.428132 1 C py 17 -1.317591 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.424346D-02
# MO Center= 5.7D-01, -3.3D-01, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.705158 3 C s 43 -8.304424 2 C s
# 44 -2.636027 2 C px 75 -2.446270 3 C pz
# 109 -2.243525 4 Cl s 186 -2.159117 7 H s
# 15 1.967287 1 C px 45 -1.869279 2 C py
# 196 1.644935 8 H s 73 -1.486071 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.052650D-02
# MO Center= 1.8D-01, 1.2D+00, 1.0D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.554988 3 C s 109 -4.181974 4 Cl s
# 43 -2.977986 2 C s 74 2.325791 3 C py
# 111 2.330256 4 Cl py 14 1.659536 1 C s
# 44 1.638315 2 C px 196 -1.491350 8 H s
# 226 -1.427496 11 H s 73 -1.318490 3 C px
#
# Vector 40 Occ=0.000000D+00 E= 8.110131D-02
# MO Center= 3.1D-01, -2.7D-01, 1.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.853444 2 C s 14 -9.189167 1 C s
# 72 -7.731367 3 C s 45 5.337811 2 C py
# 206 3.563292 9 H s 75 3.004774 3 C pz
# 17 -2.626851 1 C pz 138 -2.572754 5 O s
# 73 2.388486 3 C px 15 1.965650 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.061611D-02
# MO Center= -9.5D-02, 4.1D-01, -1.5D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.575487 1 C s 43 -4.085025 2 C s
# 15 -3.305049 1 C px 17 3.187528 1 C pz
# 167 -2.280011 6 O s 46 2.094399 2 C pz
# 206 -1.690098 9 H s 138 -1.661848 5 O s
# 72 -1.638279 3 C s 45 -1.497389 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 9.529673D-02
# MO Center= -1.5D-01, -4.2D-01, -1.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.217018 2 C s 72 -8.883300 3 C s
# 14 -8.455588 1 C s 75 4.355502 3 C pz
# 16 2.963795 1 C py 186 2.568861 7 H s
# 167 2.418134 6 O s 44 2.278600 2 C px
# 109 2.195046 4 Cl s 216 -2.129825 10 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.000322D-01
# MO Center= 2.9D-01, -4.6D-01, 4.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.474015 1 C s 206 -4.675170 9 H s
# 186 4.492195 7 H s 216 -3.112876 10 H s
# 43 2.758615 2 C s 15 -2.677359 1 C px
# 109 2.684798 4 Cl s 72 -2.602023 3 C s
# 17 2.559213 1 C pz 75 2.568440 3 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.087009D-01
# MO Center= 8.2D-01, -1.8D-01, 7.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.095048 3 C s 45 -3.735105 2 C py
# 206 -3.417663 9 H s 186 -2.972516 7 H s
# 15 2.903276 1 C px 43 2.841138 2 C s
# 14 -2.728285 1 C s 46 -2.229943 2 C pz
# 226 -2.175290 11 H s 216 -1.861594 10 H s
#
# Vector 45 Occ=0.000000D+00 E= 1.114795D-01
# MO Center= -6.8D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.536065 2 C s 72 -7.181282 3 C s
# 44 2.775440 2 C px 236 2.728400 12 H s
# 14 -2.069131 1 C s 206 -1.895918 9 H s
# 110 1.714236 4 Cl px 112 1.534783 4 Cl pz
# 109 0.857174 4 Cl s 46 0.760186 2 C pz
#
# Vector 46 Occ=0.000000D+00 E= 1.166784D-01
# MO Center= 8.7D-01, 2.4D-01, 3.8D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.517963 3 C s 43 -6.446728 2 C s
# 16 -3.653753 1 C py 14 3.216727 1 C s
# 216 -3.227264 10 H s 109 -2.992781 4 Cl s
# 196 2.931112 8 H s 186 -2.670974 7 H s
# 112 -1.533708 4 Cl pz 15 1.521659 1 C px
#
# Vector 47 Occ=0.000000D+00 E= 1.187626D-01
# MO Center= -1.3D-02, -1.1D+00, -9.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -17.355279 3 C s 43 16.890035 2 C s
# 46 9.537937 2 C pz 45 7.250374 2 C py
# 73 5.687006 3 C px 74 5.040734 3 C py
# 216 -4.147413 10 H s 14 -2.882150 1 C s
# 167 2.224997 6 O s 109 -2.126248 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 1.258877D-01
# MO Center= 7.4D-01, -2.9D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.101722 1 C s 226 5.975231 11 H s
# 43 -5.866716 2 C s 73 5.712145 3 C px
# 216 -4.831607 10 H s 72 -3.945668 3 C s
# 44 -3.723443 2 C px 186 -3.690317 7 H s
# 17 2.713737 1 C pz 196 2.458604 8 H s
#
# Vector 49 Occ=0.000000D+00 E= 1.275683D-01
# MO Center= 4.7D-01, 2.6D-02, 3.7D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 5.253881 2 C py 206 5.254635 9 H s
# 46 -4.451265 2 C pz 196 -3.952372 8 H s
# 74 -3.826551 3 C py 109 3.794439 4 Cl s
# 186 -3.737179 7 H s 15 3.344066 1 C px
# 17 -2.435771 1 C pz 43 2.366906 2 C s
#
# Vector 50 Occ=0.000000D+00 E= 1.387195D-01
# MO Center= 7.4D-02, 5.2D-01, -8.2D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 35.181439 1 C s 43 -22.864013 2 C s
# 46 10.127701 2 C pz 196 -8.352031 8 H s
# 15 -5.226103 1 C px 45 -3.372884 2 C py
# 167 -3.217710 6 O s 74 3.120877 3 C py
# 17 2.653813 1 C pz 236 2.183298 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.440880D-01
# MO Center= 2.7D-01, -7.2D-01, 8.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.686657 2 C s 72 -30.689963 3 C s
# 206 -7.717380 9 H s 109 7.553103 4 Cl s
# 14 -6.941203 1 C s 226 5.239068 11 H s
# 44 4.814547 2 C px 196 -4.022109 8 H s
# 17 -3.694896 1 C pz 46 2.974220 2 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.492803D-01
# MO Center= 8.8D-01, -6.1D-01, 3.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 24.216471 3 C s 14 -12.610618 1 C s
# 43 -12.536755 2 C s 186 7.713813 7 H s
# 45 -7.284713 2 C py 75 -6.787315 3 C pz
# 46 -6.262203 2 C pz 216 -6.207608 10 H s
# 226 5.268561 11 H s 17 -5.223615 1 C pz
#
# Vector 53 Occ=0.000000D+00 E= 1.652433D-01
# MO Center= 1.2D-01, -3.6D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -22.291774 2 C s 14 21.125932 1 C s
# 72 -8.230454 3 C s 46 8.189444 2 C pz
# 109 7.267622 4 Cl s 17 5.878508 1 C pz
# 138 4.143488 5 O s 45 -4.069288 2 C py
# 75 3.386779 3 C pz 226 -3.143137 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.730286D-01
# MO Center= 2.9D-01, -1.3D-01, -4.8D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 39.763508 2 C s 14 -18.583051 1 C s
# 72 -12.903605 3 C s 44 5.685994 2 C px
# 75 5.538359 3 C pz 74 5.018742 3 C py
# 196 -4.303683 8 H s 17 -4.222257 1 C pz
# 109 -3.624802 4 Cl s 39 3.585183 2 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.779231D-01
# MO Center= 5.0D-01, -1.4D-01, 3.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.829706 2 C s 109 -15.127304 4 Cl s
# 14 -13.069535 1 C s 74 8.525421 3 C py
# 44 7.393199 2 C px 196 -5.619893 8 H s
# 72 5.477918 3 C s 17 -5.202474 1 C pz
# 16 4.744722 1 C py 111 4.685360 4 Cl py
#
# Vector 56 Occ=0.000000D+00 E= 1.861186D-01
# MO Center= 4.8D-02, -9.8D-01, -8.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.204128 2 C s 14 -16.497711 1 C s
# 72 -12.670906 3 C s 45 7.961570 2 C py
# 186 -4.487153 7 H s 15 4.394413 1 C px
# 17 -4.242818 1 C pz 206 3.664094 9 H s
# 44 2.819880 2 C px 196 2.767930 8 H s
#
# Vector 57 Occ=0.000000D+00 E= 1.998312D-01
# MO Center= -1.1D-01, -4.9D-01, -8.6D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.670822 2 C s 72 -19.285154 3 C s
# 14 -8.422820 1 C s 73 4.663575 3 C px
# 46 4.562205 2 C pz 45 4.534667 2 C py
# 75 4.497658 3 C pz 74 3.415458 3 C py
# 216 -3.114539 10 H s 196 2.907150 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.186615D-01
# MO Center= 8.8D-02, -5.7D-01, -2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.652843 2 C s 72 -19.416022 3 C s
# 74 7.333364 3 C py 109 -6.625607 4 Cl s
# 45 5.994186 2 C py 46 5.360594 2 C pz
# 75 4.570316 3 C pz 44 3.748190 2 C px
# 10 3.718659 1 C s 73 3.126601 3 C px
#
# Vector 59 Occ=0.000000D+00 E= 2.250184D-01
# MO Center= -3.3D-01, -2.4D-01, -2.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.763097 2 C s 14 -21.837098 1 C s
# 72 -20.185920 3 C s 109 5.959798 4 Cl s
# 39 -5.615404 2 C s 45 5.441122 2 C py
# 46 -4.389104 2 C pz 17 -4.196699 1 C pz
# 75 3.839357 3 C pz 15 3.653319 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 2.282735D-01
# MO Center= -2.6D-01, -5.8D-01, -4.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.690417 1 C s 43 -17.108095 2 C s
# 46 8.937120 2 C pz 72 -6.533500 3 C s
# 17 5.657589 1 C pz 109 -5.318258 4 Cl s
# 45 3.484661 2 C py 74 3.125529 3 C py
# 93 2.693421 4 Cl s 206 2.559881 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.387451D-01
# MO Center= 9.1D-02, -7.0D-01, -6.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.684535 3 C s 43 17.360069 2 C s
# 14 -9.901431 1 C s 46 5.998661 2 C pz
# 10 -5.850885 1 C s 73 5.460834 3 C px
# 39 4.866883 2 C s 226 4.670676 11 H s
# 109 3.391164 4 Cl s 74 3.104047 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.486817D-01
# MO Center= 1.8D-01, -3.5D-01, -9.9D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 24.110833 1 C s 43 -23.262561 2 C s
# 72 7.687024 3 C s 68 6.070571 3 C s
# 45 -4.843940 2 C py 17 4.564230 1 C pz
# 46 4.186961 2 C pz 39 -4.144414 2 C s
# 15 -3.592676 1 C px 109 2.843368 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 2.572421D-01
# MO Center= -1.9D-01, -7.5D-01, -7.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.554156 3 C s 43 -15.175884 2 C s
# 109 -6.492863 4 Cl s 75 -5.154617 3 C pz
# 45 -3.495420 2 C py 44 -3.364072 2 C px
# 15 2.522009 1 C px 138 2.484636 5 O s
# 196 2.336604 8 H s 186 -2.172088 7 H s
#
# Vector 64 Occ=0.000000D+00 E= 2.677013D-01
# MO Center= -1.6D-01, -9.9D-01, 3.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.384907 3 C s 14 -13.610523 1 C s
# 45 7.530735 2 C py 206 6.867616 9 H s
# 46 -5.922429 2 C pz 109 -4.957023 4 Cl s
# 205 4.369034 9 H s 44 -4.046690 2 C px
# 216 -3.512389 10 H s 235 -3.467703 12 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.693301D-01
# MO Center= 1.7D-01, -2.2D-01, -7.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 34.227036 3 C s 14 -26.836174 1 C s
# 109 -10.091464 4 Cl s 46 -7.537670 2 C pz
# 75 -5.980818 3 C pz 17 -5.635350 1 C pz
# 195 4.447178 8 H s 43 -4.397206 2 C s
# 215 -3.703690 10 H s 10 -3.193441 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.895071D-01
# MO Center= 2.6D-01, -7.5D-01, -1.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 37.506239 3 C s 43 -29.595998 2 C s
# 109 -13.526076 4 Cl s 45 -5.705108 2 C py
# 15 -4.975460 1 C px 75 -4.821986 3 C pz
# 14 4.671825 1 C s 73 -4.473211 3 C px
# 225 -3.627851 11 H s 68 3.451540 3 C s
#
# Vector 67 Occ=0.000000D+00 E= 3.019239D-01
# MO Center= 2.5D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.700521 2 C s 14 -12.163460 1 C s
# 72 -7.610563 3 C s 17 -7.446354 1 C pz
# 44 6.797525 2 C px 196 -5.683953 8 H s
# 186 5.368247 7 H s 74 5.176619 3 C py
# 15 -4.574367 1 C px 46 4.135136 2 C pz
#
# Vector 68 Occ=0.000000D+00 E= 3.161709D-01
# MO Center= 1.4D-03, -7.5D-01, -3.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.944675 3 C s 109 -11.310114 4 Cl s
# 43 8.714652 2 C s 45 6.274336 2 C py
# 46 -5.549027 2 C pz 14 -5.016487 1 C s
# 206 4.542678 9 H s 215 -3.638728 10 H s
# 44 3.460587 2 C px 111 3.354811 4 Cl py
#
# Vector 69 Occ=0.000000D+00 E= 3.468809D-01
# MO Center= -3.5D-01, -1.6D+00, -5.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.477556 1 C s 43 -15.952433 2 C s
# 45 9.314800 2 C py 46 8.608732 2 C pz
# 206 6.794520 9 H s 72 -6.174436 3 C s
# 140 -4.558472 5 O py 186 -4.277994 7 H s
# 235 4.045006 12 H s 16 -3.602015 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.492591D-01
# MO Center= -3.4D-01, -8.5D-01, 3.2D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.461474 2 C s 138 -9.018929 5 O s
# 186 -5.929376 7 H s 109 -5.650214 4 Cl s
# 15 4.883470 1 C px 45 4.482980 2 C py
# 16 -4.226096 1 C py 72 4.202394 3 C s
# 39 3.915362 2 C s 167 -3.791319 6 O s
#
# Vector 71 Occ=0.000000D+00 E= 3.523375D-01
# MO Center= -4.0D-01, -8.5D-01, -1.0D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.461858 2 C s 167 11.526218 6 O s
# 14 -11.066418 1 C s 72 -10.713230 3 C s
# 245 -6.363809 13 H s 138 5.914233 5 O s
# 15 4.360232 1 C px 235 -4.365673 12 H s
# 46 4.272005 2 C pz 10 -3.079350 1 C s
#
# Vector 72 Occ=0.000000D+00 E= 3.726574D-01
# MO Center= -1.1D-01, -4.4D-01, -2.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.717051 2 C s 14 -18.385388 1 C s
# 138 -11.880628 5 O s 45 9.188475 2 C py
# 167 7.388727 6 O s 72 -7.004924 3 C s
# 206 4.973569 9 H s 109 -4.826963 4 Cl s
# 39 4.583535 2 C s 73 -4.351682 3 C px
#
# Vector 73 Occ=0.000000D+00 E= 3.819863D-01
# MO Center= 2.0D-01, 1.2D+00, 5.6D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -9.238691 3 C s 14 9.099638 1 C s
# 39 8.704222 2 C s 43 -6.024261 2 C s
# 46 4.860231 2 C pz 45 -3.138879 2 C py
# 109 2.726279 4 Cl s 35 -2.616173 2 C s
# 44 2.470418 2 C px 196 -2.341794 8 H s
#
# Vector 74 Occ=0.000000D+00 E= 3.977367D-01
# MO Center= 8.4D-02, 4.7D-01, 3.7D-02, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.644977 1 C s 138 -5.995683 5 O s
# 39 5.041410 2 C s 72 4.718170 3 C s
# 109 -4.586214 4 Cl s 196 -3.448633 8 H s
# 15 -3.311738 1 C px 73 2.871378 3 C px
# 46 2.807527 2 C pz 68 -2.666897 3 C s
#
# Vector 75 Occ=0.000000D+00 E= 4.080284D-01
# MO Center= 1.3D-01, 6.3D-01, 3.3D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.720971 1 C s 43 -11.508849 2 C s
# 45 -8.881794 2 C py 196 -5.890739 8 H s
# 15 -5.145563 1 C px 206 -4.972994 9 H s
# 73 -4.902932 3 C px 39 4.752093 2 C s
# 10 4.425135 1 C s 16 4.002114 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.249428D-01
# MO Center= 1.2D-01, 6.0D-01, 5.0D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.194489 2 C s 109 -7.121373 4 Cl s
# 68 4.635909 3 C s 72 4.375128 3 C s
# 14 -3.449539 1 C s 74 3.466212 3 C py
# 138 -3.393478 5 O s 45 2.678651 2 C py
# 215 -2.608290 10 H s 44 2.326209 2 C px
#
# Vector 77 Occ=0.000000D+00 E= 4.363424D-01
# MO Center= 1.8D-01, 5.7D-01, 5.1D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.807174 2 C s 68 -6.719571 3 C s
# 43 -5.637106 2 C s 10 -4.760810 1 C s
# 72 3.888876 3 C s 235 -2.740685 12 H s
# 75 -2.715911 3 C pz 46 -2.395536 2 C pz
# 138 2.225637 5 O s 74 -1.944487 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.516345D-01
# MO Center= 2.2D-01, 1.1D+00, 8.4D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.554401 1 C s 72 -10.102784 3 C s
# 43 -9.173725 2 C s 109 7.790445 4 Cl s
# 68 -4.300666 3 C s 45 -3.174002 2 C py
# 138 2.667959 5 O s 10 2.533245 1 C s
# 167 -2.505503 6 O s 46 2.227531 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.619354D-01
# MO Center= -1.9D-01, 9.1D-01, -1.1D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.154543 3 C s 68 6.493833 3 C s
# 43 -5.644032 2 C s 39 -3.748330 2 C s
# 109 -3.458769 4 Cl s 138 3.385895 5 O s
# 235 -3.188813 12 H s 64 -1.837782 3 C s
# 185 1.700934 7 H s 108 -1.394315 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.651734D-01
# MO Center= 4.4D-02, 1.1D+00, 8.2D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.109002 2 C s 72 -6.969879 3 C s
# 14 -4.381028 1 C s 39 -3.965675 2 C s
# 10 2.937446 1 C s 75 2.759909 3 C pz
# 68 -2.674588 3 C s 73 -2.651302 3 C px
# 226 -2.555567 11 H s 216 2.446423 10 H s
#
# Vector 81 Occ=0.000000D+00 E= 4.779906D-01
# MO Center= 3.0D-01, -4.6D-01, -2.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.184954 1 C s 43 -14.942490 2 C s
# 10 11.822877 1 C s 167 -8.330066 6 O s
# 68 -4.857967 3 C s 39 -4.713582 2 C s
# 196 -4.636054 8 H s 6 -3.558587 1 C s
# 45 -3.377736 2 C py 195 -3.127585 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.985104D-01
# MO Center= 4.7D-01, 5.6D-01, 5.0D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.598226 2 C s 14 -13.495225 1 C s
# 72 -13.496721 3 C s 68 -6.091522 3 C s
# 109 4.665936 4 Cl s 45 4.095474 2 C py
# 17 -4.071576 1 C pz 226 3.631869 11 H s
# 10 -3.564737 1 C s 73 3.394587 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.080795D-01
# MO Center= 4.8D-01, -3.6D-01, 3.2D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.785596 3 C s 43 -15.672325 2 C s
# 39 5.528092 2 C s 68 -5.316695 3 C s
# 45 -3.886186 2 C py 46 -3.323129 2 C pz
# 42 2.613273 2 C pz 11 -2.124013 1 C px
# 226 -2.010417 11 H s 163 -1.929819 6 O s
#
# Vector 84 Occ=0.000000D+00 E= 5.205029D-01
# MO Center= 5.1D-01, -2.2D-01, 3.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.953449 2 C s 14 -16.443220 1 C s
# 72 -13.816443 3 C s 10 -11.018136 1 C s
# 68 -6.002112 3 C s 45 5.086252 2 C py
# 39 4.014563 2 C s 138 -3.928516 5 O s
# 167 3.487550 6 O s 74 3.464993 3 C py
#
# Vector 85 Occ=0.000000D+00 E= 5.266648D-01
# MO Center= 3.3D-02, -3.0D-01, 4.9D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 14.530308 2 C s 72 -10.443872 3 C s
# 10 -8.850326 1 C s 14 -7.928101 1 C s
# 45 4.432615 2 C py 235 -4.391835 12 H s
# 138 3.192684 5 O s 225 -2.900585 11 H s
# 75 2.537341 3 C pz 167 2.351432 6 O s
#
# Vector 86 Occ=0.000000D+00 E= 5.393857D-01
# MO Center= 3.5D-01, -3.9D-01, -1.5D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.003185 1 C s 39 4.237974 2 C s
# 93 4.099533 4 Cl s 245 -3.881582 13 H s
# 68 3.368935 3 C s 72 -3.103831 3 C s
# 10 -3.002364 1 C s 216 2.972366 10 H s
# 185 1.894607 7 H s 13 -1.809259 1 C pz
#
# Vector 87 Occ=0.000000D+00 E= 5.483864D-01
# MO Center= 1.9D-01, -3.0D-01, -1.1D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.659176 2 C s 72 -13.958090 3 C s
# 14 -13.329211 1 C s 39 6.915346 2 C s
# 45 6.534554 2 C py 109 -4.055049 4 Cl s
# 68 -3.891802 3 C s 15 2.973344 1 C px
# 74 2.896096 3 C py 138 -2.776481 5 O s
#
# Vector 88 Occ=0.000000D+00 E= 5.536517D-01
# MO Center= 6.4D-02, -3.4D-01, 2.7D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.933574 2 C s 14 7.318582 1 C s
# 109 7.247238 4 Cl s 43 -6.865437 2 C s
# 10 -6.751228 1 C s 72 -4.930160 3 C s
# 138 3.677334 5 O s 235 -3.566156 12 H s
# 42 -3.531550 2 C pz 68 -3.526196 3 C s
#
# Vector 89 Occ=0.000000D+00 E= 5.775601D-01
# MO Center= 2.4D-01, 4.1D-02, -8.1D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.240377 3 C s 68 9.791967 3 C s
# 10 -7.810152 1 C s 109 -7.649376 4 Cl s
# 14 -4.615826 1 C s 215 -3.623296 10 H s
# 225 -3.459742 11 H s 195 3.347933 8 H s
# 235 2.879064 12 H s 75 -2.859582 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.823265D-01
# MO Center= 3.4D-01, -4.7D-01, -1.2D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -11.412766 3 C s 43 11.006321 2 C s
# 39 -7.407738 2 C s 14 -6.241372 1 C s
# 45 4.925738 2 C py 13 4.048170 1 C pz
# 15 3.351118 1 C px 205 3.351065 9 H s
# 40 -3.023171 2 C px 206 3.016506 9 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.902860D-01
# MO Center= 1.8D-01, -1.5D-01, 7.3D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.706867 1 C s 72 -10.488046 3 C s
# 43 -10.210186 2 C s 68 -8.382782 3 C s
# 45 -6.659532 2 C py 93 6.073191 4 Cl s
# 215 5.769260 10 H s 39 4.671386 2 C s
# 46 4.480901 2 C pz 15 -3.241479 1 C px
#
# Vector 92 Occ=0.000000D+00 E= 6.009013D-01
# MO Center= 4.3D-01, -7.1D-01, 3.1D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.699535 1 C s 72 9.003253 3 C s
# 14 8.872080 1 C s 39 -5.961893 2 C s
# 43 -5.280940 2 C s 138 -4.618927 5 O s
# 225 -4.324213 11 H s 185 -4.045767 7 H s
# 109 -3.722329 4 Cl s 68 3.370600 3 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.186317D-01
# MO Center= 4.3D-02, -5.2D-01, 9.8D-02, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.780046 2 C s 39 11.014126 2 C s
# 72 -10.242234 3 C s 14 -8.261953 1 C s
# 205 -6.416676 9 H s 206 -4.033015 9 H s
# 93 -3.921100 4 Cl s 109 3.538045 4 Cl s
# 235 -2.956889 12 H s 138 -2.926947 5 O s
#
# Vector 94 Occ=0.000000D+00 E= 6.298562D-01
# MO Center= 3.5D-01, -1.2D-01, -1.8D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.992055 1 C s 43 -9.661372 2 C s
# 46 6.588754 2 C pz 68 6.574589 3 C s
# 93 5.375376 4 Cl s 72 -5.301899 3 C s
# 17 4.313237 1 C pz 109 -4.133144 4 Cl s
# 74 3.541436 3 C py 42 -3.480077 2 C pz
#
# Vector 95 Occ=0.000000D+00 E= 6.458636D-01
# MO Center= 2.9D-01, -5.0D-01, -2.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.955487 3 C s 43 19.607486 2 C s
# 14 -10.013536 1 C s 109 6.520965 4 Cl s
# 39 -4.844918 2 C s 44 3.563361 2 C px
# 215 3.576158 10 H s 167 3.510938 6 O s
# 75 3.206392 3 C pz 185 2.741757 7 H s
#
# Vector 96 Occ=0.000000D+00 E= 6.520108D-01
# MO Center= 2.1D-01, -1.2D-02, -5.9D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.462681 1 C s 43 7.277766 2 C s
# 10 5.750402 1 C s 195 -5.158510 8 H s
# 72 -5.080542 3 C s 39 4.058954 2 C s
# 167 -4.004605 6 O s 68 -3.781728 3 C s
# 138 -2.742312 5 O s 205 -2.691045 9 H s
#
# Vector 97 Occ=0.000000D+00 E= 6.716618D-01
# MO Center= 1.4D-01, 8.5D-02, 2.7D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.170795 1 C s 39 13.559385 2 C s
# 43 -12.737375 2 C s 72 -10.185658 3 C s
# 109 8.733243 4 Cl s 93 -5.080940 4 Cl s
# 138 -4.630731 5 O s 74 -3.828600 3 C py
# 17 3.726572 1 C pz 35 -3.413075 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.896071D-01
# MO Center= 1.7D-01, -4.8D-01, -2.5D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 14.820784 1 C s 167 -8.548528 6 O s
# 68 6.712341 3 C s 138 -5.355981 5 O s
# 43 5.229479 2 C s 72 4.588522 3 C s
# 6 -4.230051 1 C s 14 -4.113235 1 C s
# 40 -3.989929 2 C px 245 3.663466 13 H s
#
# Vector 99 Occ=0.000000D+00 E= 7.022999D-01
# MO Center= 3.6D-02, -3.6D-01, 7.8D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.001892 3 C s 43 -18.363727 2 C s
# 39 15.677496 2 C s 68 -9.354425 3 C s
# 109 -4.529208 4 Cl s 138 -4.518649 5 O s
# 46 -4.488555 2 C pz 35 -4.188222 2 C s
# 75 -3.904785 3 C pz 14 -3.638118 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 7.222963D-01
# MO Center= -5.9D-02, -7.8D-01, -6.5D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.858539 2 C s 14 -7.581736 1 C s
# 10 5.856620 1 C s 72 -4.350560 3 C s
# 17 -2.720189 1 C pz 45 2.493908 2 C py
# 46 -2.498777 2 C pz 167 -2.367171 6 O s
# 163 -2.347290 6 O s 235 -1.984386 12 H s
#
# Vector 101 Occ=0.000000D+00 E= 7.505035D-01
# MO Center= 4.0D-02, 1.4D-01, 6.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -7.211078 2 C s 10 6.989870 1 C s
# 138 -6.863219 5 O s 14 6.765350 1 C s
# 39 4.950344 2 C s 167 -4.607992 6 O s
# 72 4.123274 3 C s 68 2.989067 3 C s
# 235 2.939897 12 H s 69 -2.646462 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.136009D-01
# MO Center= -4.5D-01, -1.4D-01, 3.2D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.145447 2 C s 10 -10.281027 1 C s
# 68 -6.207481 3 C s 14 -5.697250 1 C s
# 43 4.698875 2 C s 72 4.060177 3 C s
# 167 3.193876 6 O s 6 2.906561 1 C s
# 35 -2.613009 2 C s 134 -2.014129 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.399798D-01
# MO Center= 1.2D-01, 8.1D-01, 6.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.721143 3 C s 93 8.603808 4 Cl s
# 68 -6.788479 3 C s 43 -6.080180 2 C s
# 138 4.071985 5 O s 45 -3.438403 2 C py
# 92 -3.289734 4 Cl s 107 -2.478594 4 Cl py
# 41 -2.458285 2 C py 109 -2.368773 4 Cl s
#
# Vector 104 Occ=0.000000D+00 E= 8.536879D-01
# MO Center= 8.9D-02, -5.0D-01, -3.4D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.492857 2 C s 10 -9.657723 1 C s
# 35 -3.619784 2 C s 93 -2.945717 4 Cl s
# 68 -2.598761 3 C s 13 -2.569678 1 C pz
# 40 2.333523 2 C px 6 2.278263 1 C s
# 56 -2.004895 2 C dyy 53 -1.965603 2 C dxx
#
# Vector 105 Occ=0.000000D+00 E= 8.624371D-01
# MO Center= 1.7D-01, -1.1D-01, 7.7D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.645576 3 C s 14 4.427608 1 C s
# 45 -4.065360 2 C py 43 -3.989461 2 C s
# 64 -3.101755 3 C s 41 -2.951904 2 C py
# 167 -2.619346 6 O s 10 -2.506348 1 C s
# 206 -2.266274 9 H s 205 -2.144621 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.016082D-01
# MO Center= 8.4D-02, -7.7D-01, -3.7D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.757358 1 C s 43 -6.533158 2 C s
# 39 -6.102890 2 C s 72 4.945434 3 C s
# 14 3.921696 1 C s 42 3.746594 2 C pz
# 45 -3.540311 2 C py 6 -3.278752 1 C s
# 167 -3.204407 6 O s 13 2.834670 1 C pz
#
# Vector 107 Occ=0.000000D+00 E= 9.221858D-01
# MO Center= -1.2D-01, -3.8D-01, 2.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.897833 3 C s 39 -5.196957 2 C s
# 138 4.740847 5 O s 93 -4.050021 4 Cl s
# 45 -3.743796 2 C py 134 -2.988871 5 O s
# 41 -2.821793 2 C py 109 2.692418 4 Cl s
# 206 -2.479069 9 H s 10 2.152010 1 C s
#
# Vector 108 Occ=0.000000D+00 E= 9.365859D-01
# MO Center= 2.9D-01, -4.6D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.485259 2 C s 14 -4.850635 1 C s
# 72 -4.773010 3 C s 93 2.648257 4 Cl s
# 167 2.480310 6 O s 40 -2.462777 2 C px
# 134 -2.015820 5 O s 11 1.885138 1 C px
# 13 1.876716 1 C pz 71 1.760157 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.866895D-01
# MO Center= -2.0D-01, -8.9D-01, -7.4D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.329279 2 C s 72 6.528357 3 C s
# 109 -4.300589 4 Cl s 42 -3.209202 2 C pz
# 138 -2.897937 5 O s 13 -2.844034 1 C pz
# 167 -2.741155 6 O s 14 2.689340 1 C s
# 10 -2.672727 1 C s 41 2.570915 2 C py
#
# Vector 110 Occ=0.000000D+00 E= 1.002553D+00
# MO Center= 3.1D-01, -4.4D-01, -7.6D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.658169 3 C s 10 4.679071 1 C s
# 68 -4.030589 3 C s 134 -3.738016 5 O s
# 12 -3.518954 1 C py 43 -2.826661 2 C s
# 69 2.758709 3 C px 167 -2.552633 6 O s
# 40 -2.463206 2 C px 14 2.317977 1 C s
#
# Vector 111 Occ=0.000000D+00 E= 1.027572D+00
# MO Center= -1.7D-01, -5.3D-01, -1.2D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.388422 2 C s 138 -5.938850 5 O s
# 167 -3.058721 6 O s 14 -3.002461 1 C s
# 40 -2.901990 2 C px 45 2.851089 2 C py
# 109 -2.550926 4 Cl s 72 2.475202 3 C s
# 46 -2.389015 2 C pz 71 -2.005574 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.035502D+00
# MO Center= -4.4D-01, -6.2D-01, -4.2D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.050550 2 C s 14 -8.473784 1 C s
# 39 4.919707 2 C s 10 -4.608027 1 C s
# 46 -3.676550 2 C pz 93 -3.576066 4 Cl s
# 163 2.859783 6 O s 134 -2.597604 5 O s
# 40 -2.488733 2 C px 135 -2.323405 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.075700D+00
# MO Center= 2.2D-01, -4.4D-01, 3.8D-03, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.131230 2 C s 39 5.132273 2 C s
# 68 -4.893538 3 C s 138 -4.236294 5 O s
# 72 -3.575554 3 C s 93 3.207002 4 Cl s
# 42 -2.776510 2 C pz 11 2.614184 1 C px
# 41 2.503594 2 C py 10 -2.386100 1 C s
#
# Vector 114 Occ=0.000000D+00 E= 1.087923D+00
# MO Center= 1.5D-01, -8.3D-01, -5.9D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.398546 2 C s 10 3.819764 1 C s
# 163 3.399012 6 O s 72 -3.345624 3 C s
# 138 -3.147908 5 O s 68 -2.754059 3 C s
# 206 -2.599565 9 H s 14 -2.449265 1 C s
# 45 -2.430595 2 C py 244 -2.049323 13 H s
#
# Vector 115 Occ=0.000000D+00 E= 1.094659D+00
# MO Center= 1.8D-01, -7.5D-01, -6.8D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.721070 2 C s 14 -18.027264 1 C s
# 10 -7.577551 1 C s 167 6.904947 6 O s
# 138 -5.772716 5 O s 39 5.674068 2 C s
# 72 -5.001706 3 C s 45 4.910678 2 C py
# 68 -3.553556 3 C s 134 3.204113 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.102979D+00
# MO Center= 2.1D-01, -6.9D-01, -2.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.884813 1 C s 43 -4.916794 2 C s
# 10 4.186186 1 C s 134 3.311410 5 O s
# 46 2.733836 2 C pz 11 -2.001468 1 C px
# 93 1.857041 4 Cl s 45 -1.683951 2 C py
# 196 -1.637085 8 H s 71 -1.437229 3 C pz
#
# Vector 117 Occ=0.000000D+00 E= 1.115163D+00
# MO Center= -6.4D-01, -8.0D-01, 1.2D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.806950 2 C s 14 -8.764249 1 C s
# 138 -8.097333 5 O s 45 4.023362 2 C py
# 10 -3.474122 1 C s 39 2.658805 2 C s
# 109 -2.516392 4 Cl s 134 2.276038 5 O s
# 72 -2.125821 3 C s 15 2.073851 1 C px
#
# Vector 118 Occ=0.000000D+00 E= 1.126569D+00
# MO Center= -1.1D-02, -8.4D-01, -5.0D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -8.276670 2 C s 10 7.639696 1 C s
# 43 -5.612919 2 C s 68 4.499898 3 C s
# 14 2.643278 1 C s 163 -2.652091 6 O s
# 42 2.196103 2 C pz 134 1.952850 5 O s
# 12 -1.903666 1 C py 35 1.881641 2 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149154D+00
# MO Center= 2.7D-01, -8.8D-01, -9.6D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -11.160486 2 C s 14 10.229048 1 C s
# 163 8.300267 6 O s 10 -6.070547 1 C s
# 167 -4.580565 6 O s 138 3.183272 5 O s
# 46 2.742062 2 C pz 11 2.492917 1 C px
# 159 -2.083331 6 O s 16 -1.787662 1 C py
#
# Vector 120 Occ=0.000000D+00 E= 1.155011D+00
# MO Center= -2.3D-01, -6.5D-01, 2.2D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.428189 2 C s 39 3.710332 2 C s
# 41 -3.565806 2 C py 10 -3.070356 1 C s
# 68 2.909195 3 C s 205 -2.147841 9 H s
# 71 -2.092905 3 C pz 72 -2.012944 3 C s
# 12 1.776906 1 C py 42 -1.543482 2 C pz
#
# Vector 121 Occ=0.000000D+00 E= 1.177002D+00
# MO Center= -1.4D-01, -1.2D+00, -1.0D+00, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.090284 2 C s 72 -9.090498 3 C s
# 10 -7.814094 1 C s 39 6.078054 2 C s
# 14 -5.681633 1 C s 68 -4.864718 3 C s
# 44 3.988334 2 C px 167 3.742888 6 O s
# 46 3.542431 2 C pz 134 -3.201003 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.192760D+00
# MO Center= -7.2D-02, -5.9D-01, -2.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.750860 2 C s 163 -6.250008 6 O s
# 72 -5.827412 3 C s 14 -5.703146 1 C s
# 45 4.595335 2 C py 134 -3.868218 5 O s
# 167 3.230491 6 O s 68 -3.203625 3 C s
# 15 2.928548 1 C px 41 2.543016 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.219658D+00
# MO Center= 4.0D-01, -4.4D-01, 3.1D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.794338 3 C s 10 4.806860 1 C s
# 138 -4.035484 5 O s 68 3.851507 3 C s
# 14 3.738293 1 C s 43 -3.533916 2 C s
# 40 -3.492237 2 C px 109 -2.510800 4 Cl s
# 39 -2.233808 2 C s 12 -2.176617 1 C py
#
# Vector 124 Occ=0.000000D+00 E= 1.222368D+00
# MO Center= 2.5D-01, -6.5D-01, -4.3D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.405459 3 C s 134 -6.199047 5 O s
# 72 5.781910 3 C s 40 -4.131460 2 C px
# 43 -2.560086 2 C s 71 -2.400312 3 C pz
# 45 -2.189657 2 C py 138 2.145703 5 O s
# 64 -2.062519 3 C s 82 -1.974384 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.228138D+00
# MO Center= 2.2D-01, -3.3D-01, 1.3D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.181673 1 C s 39 -7.074818 2 C s
# 14 5.128230 1 C s 68 5.079882 3 C s
# 43 -4.794308 2 C s 72 2.913201 3 C s
# 167 -2.880522 6 O s 11 -2.818501 1 C px
# 93 -2.622392 4 Cl s 6 -2.437640 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.262943D+00
# MO Center= -9.7D-02, -6.1D-01, -1.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.234507 3 C s 68 5.609406 3 C s
# 43 -4.552318 2 C s 42 -2.601978 2 C pz
# 109 -2.534625 4 Cl s 134 2.473531 5 O s
# 225 -2.452093 11 H s 138 -2.328749 5 O s
# 11 2.165371 1 C px 93 -1.774938 4 Cl s
#
# Vector 127 Occ=0.000000D+00 E= 1.270307D+00
# MO Center= 3.8D-01, -4.7D-01, 7.0D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.769897 2 C s 68 -5.508136 3 C s
# 39 4.734616 2 C s 134 -4.057586 5 O s
# 14 -3.600776 1 C s 10 2.687585 1 C s
# 40 -2.678145 2 C px 138 -2.500006 5 O s
# 64 2.473031 3 C s 82 2.103509 3 C dxx
#
# Vector 128 Occ=0.000000D+00 E= 1.307973D+00
# MO Center= 2.9D-01, -2.8D-01, -3.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.912385 1 C s 43 -4.243570 2 C s
# 72 3.053195 3 C s 35 -2.645464 2 C s
# 13 2.243105 1 C pz 58 -2.210797 2 C dzz
# 70 -2.210272 3 C py 196 -2.007036 8 H s
# 46 1.866413 2 C pz 64 1.809289 3 C s
#
# Vector 129 Occ=0.000000D+00 E= 1.313817D+00
# MO Center= 2.7D-01, -5.0D-01, -2.3D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.667047 3 C s 43 5.868172 2 C s
# 10 -5.711905 1 C s 71 -4.174374 3 C pz
# 64 -3.669733 3 C s 72 -3.678192 3 C s
# 14 -2.942580 1 C s 85 -2.622967 3 C dyy
# 138 -2.321134 5 O s 82 -2.207749 3 C dxx
#
# Vector 130 Occ=0.000000D+00 E= 1.323149D+00
# MO Center= 4.2D-01, -4.0D-01, -1.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.492512 1 C s 10 7.701536 1 C s
# 43 -6.418961 2 C s 72 -5.083979 3 C s
# 39 -4.153270 2 C s 41 -3.587011 2 C py
# 13 3.386249 1 C pz 215 3.167398 10 H s
# 93 3.097553 4 Cl s 109 2.803705 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.363851D+00
# MO Center= 2.3D-01, -5.0D-01, 8.5D-03, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.316802 2 C s 68 -5.009257 3 C s
# 134 4.487651 5 O s 43 -4.341983 2 C s
# 13 4.119946 1 C pz 42 3.676011 2 C pz
# 71 3.429321 3 C pz 163 3.220703 6 O s
# 167 3.058829 6 O s 12 2.723103 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.390700D+00
# MO Center= 1.7D-01, -3.2D-01, -2.0D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.627898 2 C s 68 4.019717 3 C s
# 163 -3.889871 6 O s 10 -3.693197 1 C s
# 72 -3.605843 3 C s 39 2.488945 2 C s
# 195 2.162207 8 H s 6 2.124480 1 C s
# 12 -2.057075 1 C py 69 -2.033476 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 1.400863D+00
# MO Center= 1.6D-01, -5.3D-01, 9.7D-03, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.150459 1 C s 134 -4.193718 5 O s
# 163 4.210616 6 O s 6 -3.838859 1 C s
# 68 3.193313 3 C s 14 3.148807 1 C s
# 45 -2.923638 2 C py 27 -2.721257 1 C dyy
# 29 -2.674495 1 C dzz 39 2.449537 2 C s
#
# Vector 134 Occ=0.000000D+00 E= 1.413613D+00
# MO Center= -1.8D-02, -8.4D-01, -4.9D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.037286 1 C s 43 -7.228444 2 C s
# 68 6.266629 3 C s 39 -5.937386 2 C s
# 14 4.990554 1 C s 235 3.263899 12 H s
# 167 -2.997850 6 O s 245 2.984848 13 H s
# 6 -2.730580 1 C s 163 -2.540305 6 O s
#
# Vector 135 Occ=0.000000D+00 E= 1.424474D+00
# MO Center= 4.1D-02, -8.9D-01, -4.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.650938 1 C s 14 9.016042 1 C s
# 72 -5.484773 3 C s 43 -4.536139 2 C s
# 167 -3.428688 6 O s 134 -3.167971 5 O s
# 109 3.146899 4 Cl s 6 -3.123783 1 C s
# 24 -2.535189 1 C dxx 40 -2.489310 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.458089D+00
# MO Center= 3.3D-01, -6.7D-01, 1.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.594030 3 C s 10 4.361605 1 C s
# 194 3.511750 8 H s 138 3.083514 5 O s
# 27 -2.526102 1 C dyy 42 2.457874 2 C pz
# 12 -2.412785 1 C py 6 -2.397269 1 C s
# 40 2.373337 2 C px 163 2.287280 6 O s
#
# Vector 137 Occ=0.000000D+00 E= 1.464140D+00
# MO Center= 2.1D-01, -5.7D-01, 1.6D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.281567 2 C s 10 5.457653 1 C s
# 68 -5.162061 3 C s 205 -3.181164 9 H s
# 72 -3.044063 3 C s 64 2.700583 3 C s
# 11 -2.539379 1 C px 206 -2.394452 9 H s
# 45 -2.300496 2 C py 87 2.282835 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 1.468807D+00
# MO Center= -1.5D-01, -6.3D-01, 1.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.336742 3 C s 42 4.296900 2 C pz
# 39 -3.961643 2 C s 43 3.472414 2 C s
# 134 -3.166785 5 O s 64 -2.898506 3 C s
# 235 2.890886 12 H s 138 -2.520896 5 O s
# 82 -2.396887 3 C dxx 35 2.270129 2 C s
#
# Vector 139 Occ=0.000000D+00 E= 1.482320D+00
# MO Center= 2.7D-01, -3.0D-01, 5.6D-03, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.158191 1 C s 72 -4.942992 3 C s
# 39 -4.473564 2 C s 11 3.279230 1 C px
# 35 2.824159 2 C s 46 2.795584 2 C pz
# 41 -2.712241 2 C py 58 2.581979 2 C dzz
# 93 2.532186 4 Cl s 10 -2.437229 1 C s
#
# Vector 140 Occ=0.000000D+00 E= 1.525734D+00
# MO Center= 8.5D-01, -1.7D-01, 4.2D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.788080 3 C s 14 3.944723 1 C s
# 85 -3.523290 3 C dyy 39 -3.375190 2 C s
# 87 -3.280994 3 C dzz 64 -3.031543 3 C s
# 215 -2.904625 10 H s 185 -2.696521 7 H s
# 82 -2.402497 3 C dxx 45 2.145919 2 C py
#
# Vector 141 Occ=0.000000D+00 E= 1.550843D+00
# MO Center= 3.0D-01, -4.3D-01, -2.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.503988 3 C s 64 3.925737 3 C s
# 68 -3.907562 3 C s 24 3.502623 1 C dxx
# 184 -3.504107 7 H s 82 3.237853 3 C dxx
# 39 -3.202723 2 C s 43 -2.782777 2 C s
# 6 2.761542 1 C s 14 -2.330884 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.572358D+00
# MO Center= 4.5D-01, -6.0D-01, 3.0D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.934633 3 C s 39 6.767531 2 C s
# 14 -6.306228 1 C s 45 -3.920444 2 C py
# 205 -3.865873 9 H s 41 -3.831155 2 C py
# 64 2.917296 3 C s 215 -2.927303 10 H s
# 109 -2.897188 4 Cl s 214 -2.888755 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.592425D+00
# MO Center= 1.9D-01, -5.4D-01, 5.8D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.617516 2 C s 14 6.922425 1 C s
# 10 6.466119 1 C s 72 -5.395257 3 C s
# 58 -4.301671 2 C dzz 35 -4.007691 2 C s
# 53 -3.547087 2 C dxx 195 -2.916270 8 H s
# 167 -2.863798 6 O s 205 -2.835931 9 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.610174D+00
# MO Center= 1.5D-01, -5.4D-01, 1.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.598896 3 C s 10 10.146124 1 C s
# 43 -9.249410 2 C s 167 -5.055862 6 O s
# 138 -4.526915 5 O s 6 -4.370502 1 C s
# 24 -3.645879 1 C dxx 39 3.434195 2 C s
# 14 3.083120 1 C s 224 -2.875164 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.624809D+00
# MO Center= -6.3D-02, -4.1D-01, 1.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.800700 2 C s 68 -10.029249 3 C s
# 43 -5.792762 2 C s 10 -5.719572 1 C s
# 35 -5.576317 2 C s 56 -4.540412 2 C dyy
# 53 -4.268492 2 C dxx 72 4.256595 3 C s
# 41 4.048680 2 C py 6 3.273795 1 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.639545D+00
# MO Center= 2.5D-01, -6.0D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.277784 2 C s 10 -16.022445 1 C s
# 35 -7.284429 2 C s 56 -6.324416 2 C dyy
# 14 5.732843 1 C s 6 5.401614 1 C s
# 58 -4.991169 2 C dzz 27 4.400502 1 C dyy
# 68 -4.307854 3 C s 53 -3.919613 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.696790D+00
# MO Center= -7.4D-02, -5.2D-01, -4.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.966639 1 C s 39 -7.022510 2 C s
# 43 3.260147 2 C s 57 -3.232461 2 C dyz
# 204 -3.229964 9 H s 35 2.886497 2 C s
# 41 -2.738620 2 C py 56 2.716121 2 C dyy
# 42 2.529025 2 C pz 134 2.534216 5 O s
#
# Vector 148 Occ=0.000000D+00 E= 1.803093D+00
# MO Center= 1.3D-01, 1.6D+00, 7.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.679164 4 Cl s 72 8.663354 3 C s
# 109 -7.242120 4 Cl s 43 -6.036735 2 C s
# 68 -5.170289 3 C s 122 -5.160610 4 Cl dyy
# 119 -5.033570 4 Cl dxx 124 -5.031189 4 Cl dzz
# 10 3.822088 1 C s 14 2.983584 1 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860289D+00
# MO Center= -3.9D-01, -8.5D-01, -8.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.200789 2 C s 14 -6.784915 1 C s
# 39 5.369543 2 C s 68 -3.132966 3 C s
# 72 -2.677349 3 C s 41 2.481643 2 C py
# 57 1.668265 2 C dyz 10 -1.583266 1 C s
# 45 1.579439 2 C py 35 -1.338218 2 C s
#
# Vector 150 Occ=0.000000D+00 E= 1.902692D+00
# MO Center= -4.7D-01, -1.1D+00, -9.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.094307 3 C s 14 -2.699064 1 C s
# 39 2.005872 2 C s 10 -1.656022 1 C s
# 6 1.390315 1 C s 27 1.390652 1 C dyy
# 134 1.357457 5 O s 194 -1.319792 8 H s
# 138 -1.222529 5 O s 152 1.204779 5 O dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.004055D+00
# MO Center= -2.0D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.111904 3 C s 43 -3.583771 2 C s
# 42 2.104621 2 C pz 14 -1.673148 1 C s
# 46 -1.652760 2 C pz 54 1.433316 2 C dxy
# 224 1.198866 11 H s 39 1.034267 2 C s
# 74 -0.973066 3 C py 149 0.914079 5 O dxy
#
# Vector 152 Occ=0.000000D+00 E= 2.044601D+00
# MO Center= -3.6D-01, -7.9D-01, -6.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.800622 2 C s 10 3.981437 1 C s
# 72 -3.813533 3 C s 68 -3.728806 3 C s
# 55 2.619463 2 C dxz 24 -2.073294 1 C dxx
# 14 -1.983191 1 C s 25 -1.573069 1 C dxy
# 6 -1.468172 1 C s 109 1.438492 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.121534D+00
# MO Center= -8.2D-01, -7.7D-01, -2.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.041926 1 C s 72 3.685368 3 C s
# 134 -2.930310 5 O s 39 -2.554626 2 C s
# 54 -2.316018 2 C dxy 35 2.077617 2 C s
# 204 -1.921014 9 H s 135 -1.726272 5 O px
# 41 -1.651981 2 C py 40 -1.489470 2 C px
#
# Vector 154 Occ=0.000000D+00 E= 2.179876D+00
# MO Center= -1.7D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.668872 1 C s 163 -2.190623 6 O s
# 26 1.897208 1 C dxz 68 1.857507 3 C s
# 167 -1.639729 6 O s 138 -1.625310 5 O s
# 10 1.496829 1 C s 55 1.484655 2 C dxz
# 43 -1.434036 2 C s 165 -1.367560 6 O py
#
# Vector 155 Occ=0.000000D+00 E= 2.234640D+00
# MO Center= 1.7D-01, -1.1D+00, -1.5D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.996842 6 O s 10 -4.465120 1 C s
# 43 -4.100259 2 C s 12 2.211531 1 C py
# 28 -2.184712 1 C dyz 165 1.869356 6 O py
# 134 1.858186 5 O s 164 1.733772 6 O px
# 234 -1.706118 12 H s 14 1.696862 1 C s
#
# Vector 156 Occ=0.000000D+00 E= 2.273084D+00
# MO Center= -5.4D-01, -3.1D-01, -1.6D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.772912 2 C s 39 4.307485 2 C s
# 134 -4.231499 5 O s 163 -3.654023 6 O s
# 40 -3.628187 2 C px 138 -3.591864 5 O s
# 135 -2.954832 5 O px 109 -2.675038 4 Cl s
# 68 2.454665 3 C s 45 2.288071 2 C py
#
# Vector 157 Occ=0.000000D+00 E= 2.320496D+00
# MO Center= 4.8D-02, 1.1D+00, 3.9D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 3.517180 6 O s 244 -3.188174 13 H s
# 43 2.757585 2 C s 103 -1.826205 4 Cl px
# 164 -1.799478 6 O px 100 1.620391 4 Cl px
# 134 -1.586802 5 O s 10 1.319116 1 C s
# 250 -1.309280 13 H px 72 -1.300757 3 C s
#
# Vector 158 Occ=0.000000D+00 E= 2.326846D+00
# MO Center= 1.6D-02, -6.1D-01, -1.0D+00, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.034621 6 O s 244 -6.715812 13 H s
# 164 -3.822822 6 O px 250 -2.746344 13 H px
# 134 -2.691217 5 O s 167 -2.249099 6 O s
# 245 1.914160 13 H s 72 1.641461 3 C s
# 168 1.508537 6 O px 68 1.451915 3 C s
#
# Vector 159 Occ=0.000000D+00 E= 2.365991D+00
# MO Center= -7.4D-01, -1.6D-01, -1.3D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 6.405139 5 O s 234 -6.305774 12 H s
# 43 -5.738399 2 C s 72 4.161116 3 C s
# 136 3.657476 5 O py 14 2.681454 1 C s
# 241 2.510679 12 H py 244 -2.017974 13 H s
# 164 -1.601632 6 O px 35 -1.329138 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.376656D+00
# MO Center= 3.4D-02, 1.5D+00, 8.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.171631 2 C s 39 -3.972407 2 C s
# 72 -3.845983 3 C s 14 -3.477994 1 C s
# 105 -1.919872 4 Cl pz 102 1.619712 4 Cl pz
# 41 -1.332816 2 C py 68 -1.279281 3 C s
# 108 1.272184 4 Cl pz 56 1.250523 2 C dyy
#
# Vector 161 Occ=0.000000D+00 E= 2.426408D+00
# MO Center= 1.1D-01, 1.7D+00, 8.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.610770 2 C s 39 4.918820 2 C s
# 14 -4.085755 1 C s 10 -2.716581 1 C s
# 68 -2.700093 3 C s 134 -2.260263 5 O s
# 115 1.839446 4 Cl dxz 72 -1.574721 3 C s
# 45 1.373040 2 C py 121 -1.360593 4 Cl dxz
#
# Vector 162 Occ=0.000000D+00 E= 2.448385D+00
# MO Center= -1.3D-01, 1.2D+00, 6.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.232375 2 C s 134 4.625199 5 O s
# 68 -3.778191 3 C s 234 -3.746870 12 H s
# 136 2.199805 5 O py 35 -2.019846 2 C s
# 10 -1.710637 1 C s 71 1.573528 3 C pz
# 53 -1.496593 2 C dxx 241 1.470318 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.461468D+00
# MO Center= -7.5D-02, 8.7D-01, 6.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.483898 2 C s 10 -3.213171 1 C s
# 138 -2.879684 5 O s 35 -2.674577 2 C s
# 56 -2.385114 2 C dyy 68 -2.392523 3 C s
# 43 2.216146 2 C s 58 -1.975154 2 C dzz
# 104 1.861867 4 Cl py 72 1.699997 3 C s
#
# Vector 164 Occ=0.000000D+00 E= 2.528994D+00
# MO Center= 1.4D-01, 1.4D+00, 9.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.112534 2 C s 14 -2.191488 1 C s
# 114 -1.451652 4 Cl dxy 138 -1.325792 5 O s
# 120 1.276966 4 Cl dxy 45 1.201838 2 C py
# 215 -1.132146 10 H s 40 -1.124415 2 C px
# 73 1.114285 3 C px 214 0.952288 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.603595D+00
# MO Center= 1.1D-01, 1.4D+00, 8.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.958398 2 C s 138 -2.444510 5 O s
# 10 -2.047174 1 C s 35 -1.953337 2 C s
# 163 1.891678 6 O s 41 1.854336 2 C py
# 43 1.789429 2 C s 68 -1.753387 3 C s
# 56 -1.640585 2 C dyy 123 -1.481450 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.640736D+00
# MO Center= 1.8D-01, -7.3D-01, -1.0D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.975591 1 C s 43 -4.885795 2 C s
# 10 3.138869 1 C s 93 2.482313 4 Cl s
# 167 -2.317360 6 O s 184 2.005780 7 H s
# 163 1.726512 6 O s 45 -1.685616 2 C py
# 11 -1.589314 1 C px 194 -1.570260 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.690241D+00
# MO Center= -1.1D-01, 7.8D-01, 4.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.253211 4 Cl s 68 -4.923807 3 C s
# 43 -4.368062 2 C s 39 3.380685 2 C s
# 138 2.245166 5 O s 14 2.063595 1 C s
# 134 -1.896835 5 O s 119 -1.709559 4 Cl dxx
# 124 -1.685052 4 Cl dzz 92 -1.534134 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712658D+00
# MO Center= -5.3D-01, -2.1D-01, -8.2D-03, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.887329 2 C s 72 -9.460803 3 C s
# 14 -8.029891 1 C s 39 -5.772431 2 C s
# 45 3.209261 2 C py 134 2.136567 5 O s
# 138 -1.962008 5 O s 93 1.787670 4 Cl s
# 224 -1.673708 11 H s 15 1.533980 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.775771D+00
# MO Center= 4.9D-01, -3.5D-01, 7.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.033360 3 C s 214 3.262887 10 H s
# 204 -2.828491 9 H s 68 -2.810926 3 C s
# 138 -2.163131 5 O s 109 -2.079374 4 Cl s
# 41 -1.640416 2 C py 163 -1.471450 6 O s
# 69 -1.399996 3 C px 184 1.406895 7 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.805604D+00
# MO Center= 1.7D-01, -1.1D-01, 5.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.717397 11 H s 69 2.344753 3 C px
# 194 -1.897395 8 H s 39 1.733371 2 C s
# 214 -1.690308 10 H s 71 -1.621802 3 C pz
# 14 -1.608524 1 C s 163 -1.463909 6 O s
# 134 -1.346642 5 O s 244 -1.263119 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.852575D+00
# MO Center= 8.3D-01, -5.9D-01, -5.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.465764 1 C s 184 3.916768 7 H s
# 43 -3.278659 2 C s 68 2.612664 3 C s
# 41 -2.065713 2 C py 11 -2.030108 1 C px
# 10 -1.943421 1 C s 204 -1.424273 9 H s
# 194 1.322038 8 H s 39 -1.280011 2 C s
#
# Vector 172 Occ=0.000000D+00 E= 2.916763D+00
# MO Center= 7.4D-02, -3.0D-01, -3.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.283435 2 C s 194 -2.336350 8 H s
# 224 -2.327221 11 H s 35 -2.278866 2 C s
# 72 -2.116663 3 C s 184 1.923301 7 H s
# 134 -1.866315 5 O s 244 -1.650320 13 H s
# 12 1.551637 1 C py 56 -1.426828 2 C dyy
#
# Vector 173 Occ=0.000000D+00 E= 3.014653D+00
# MO Center= 2.6D-01, -8.9D-01, 2.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.533163 9 H s 41 3.710538 2 C py
# 14 3.375381 1 C s 134 -2.268608 5 O s
# 43 -1.900144 2 C s 56 -1.444752 2 C dyy
# 72 1.440246 3 C s 203 -1.136411 9 H s
# 184 1.100170 7 H s 57 1.055475 2 C dyz
#
# Vector 174 Occ=0.000000D+00 E= 3.050656D+00
# MO Center= 4.3D-01, -3.3D-01, 1.9D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.337561 2 C s 194 -3.368630 8 H s
# 14 -3.121978 1 C s 68 -2.962046 3 C s
# 10 2.924864 1 C s 72 -2.738198 3 C s
# 214 2.710631 10 H s 163 -2.301099 6 O s
# 167 2.201911 6 O s 184 -1.973618 7 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.139321D+00
# MO Center= 2.2D-01, -7.2D-01, 1.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.380618 1 C s 204 -3.287583 9 H s
# 224 -3.146004 11 H s 41 -2.652942 2 C py
# 68 2.466970 3 C s 167 -2.397738 6 O s
# 72 -2.270734 3 C s 14 2.209145 1 C s
# 43 1.926633 2 C s 138 -1.756193 5 O s
#
# Vector 176 Occ=0.000000D+00 E= 3.189514D+00
# MO Center= 2.5D-02, -3.9D-01, 5.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.779047 5 O s 43 3.223391 2 C s
# 214 -2.559260 10 H s 138 -2.480402 5 O s
# 10 1.789453 1 C s 151 -1.445680 5 O dyy
# 69 1.433892 3 C px 68 1.382186 3 C s
# 72 -1.362446 3 C s 153 -1.278798 5 O dzz
#
# Vector 177 Occ=0.000000D+00 E= 3.200180D+00
# MO Center= 5.0D-01, -7.6D-01, -7.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.890506 1 C s 163 5.414061 6 O s
# 43 -5.284419 2 C s 39 3.443547 2 C s
# 167 -3.361871 6 O s 68 -2.632925 3 C s
# 194 -1.729464 8 H s 177 -1.720781 6 O dxx
# 180 -1.567571 6 O dyy 182 -1.495228 6 O dzz
#
# Vector 178 Occ=0.000000D+00 E= 3.272094D+00
# MO Center= 3.8D-01, -7.2D-01, -7.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.904926 2 C s 163 -5.338355 6 O s
# 14 -4.901590 1 C s 167 3.259986 6 O s
# 72 -2.794724 3 C s 214 -1.501219 10 H s
# 177 1.455523 6 O dxx 204 -1.417219 9 H s
# 244 1.405919 13 H s 180 1.229229 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.304812D+00
# MO Center= -5.4D-01, -5.2D-01, -5.5D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.902205 5 O s 138 -5.101205 5 O s
# 43 4.519222 2 C s 151 -2.118123 5 O dyy
# 153 -2.035817 5 O dzz 10 -1.972411 1 C s
# 148 -1.975909 5 O dxx 184 1.971521 7 H s
# 163 1.878563 6 O s 14 -1.790991 1 C s
#
# Vector 180 Occ=0.000000D+00 E= 3.348896D+00
# MO Center= 4.7D-01, 4.9D-02, 5.9D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.485159 2 C pz 70 2.481870 3 C py
# 10 2.032706 1 C s 41 1.749074 2 C py
# 68 -1.712627 3 C s 66 1.656459 3 C py
# 134 -1.584898 5 O s 104 1.576756 4 Cl py
# 86 -1.554056 3 C dyz 39 1.525654 2 C s
#
# Vector 181 Occ=0.000000D+00 E= 3.366853D+00
# MO Center= 3.8D-01, -2.3D-01, 4.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.331477 6 O s 68 -3.552931 3 C s
# 10 -3.479908 1 C s 72 -3.033587 3 C s
# 214 -2.674721 10 H s 64 2.256250 3 C s
# 82 2.075970 3 C dxx 224 -2.080692 11 H s
# 194 1.970348 8 H s 138 1.708443 5 O s
#
# Vector 182 Occ=0.000000D+00 E= 3.404915D+00
# MO Center= 3.9D-01, -4.5D-01, -1.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.475318 1 C s 43 -3.040453 2 C s
# 163 2.888436 6 O s 13 2.752296 1 C pz
# 68 -2.631377 3 C s 14 2.234783 1 C s
# 64 2.244275 3 C s 39 -2.187068 2 C s
# 42 2.092522 2 C pz 72 1.896777 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.457836D+00
# MO Center= 4.0D-01, -3.6D-01, 2.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.289740 2 C s 163 -4.493782 6 O s
# 14 -3.533553 1 C s 72 -1.748620 3 C s
# 184 1.757197 7 H s 134 1.607848 5 O s
# 39 -1.585664 2 C s 138 -1.568874 5 O s
# 28 1.320976 1 C dyz 10 1.239415 1 C s
#
# Vector 184 Occ=0.000000D+00 E= 3.481951D+00
# MO Center= 1.2D-01, -6.1D-01, 2.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.499234 5 O s 43 -3.452322 2 C s
# 163 3.278918 6 O s 14 2.762549 1 C s
# 40 2.698300 2 C px 135 1.859013 5 O px
# 36 1.766936 2 C px 39 -1.635269 2 C s
# 72 1.613566 3 C s 214 1.536440 10 H s
#
# Vector 185 Occ=0.000000D+00 E= 3.499574D+00
# MO Center= 3.4D-01, -2.1D-01, 7.7D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.957910 5 O s 163 -1.487420 6 O s
# 39 -1.375422 2 C s 138 -1.322337 5 O s
# 86 1.265479 3 C dyz 84 -1.237835 3 C dxz
# 214 1.017656 10 H s 80 -0.983273 3 C dyz
# 41 0.967506 2 C py 204 0.925832 9 H s
#
# Vector 186 Occ=0.000000D+00 E= 3.513324D+00
# MO Center= 4.3D-01, -3.7D-01, -6.3D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.282538 2 C s 72 -3.924030 3 C s
# 68 2.679918 3 C s 224 -2.637260 11 H s
# 42 -1.991359 2 C pz 134 -1.992216 5 O s
# 10 -1.665988 1 C s 65 -1.571665 3 C px
# 41 -1.546976 2 C py 25 -1.520592 1 C dxy
#
# Vector 187 Occ=0.000000D+00 E= 3.535091D+00
# MO Center= 3.5D-01, -3.5D-01, 3.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.717768 1 C s 204 2.682968 9 H s
# 72 -2.496500 3 C s 134 2.365388 5 O s
# 214 2.371226 10 H s 35 -1.980332 2 C s
# 138 -1.822255 5 O s 83 1.550623 3 C dxy
# 69 -1.528472 3 C px 64 -1.506912 3 C s
#
# Vector 188 Occ=0.000000D+00 E= 3.562924D+00
# MO Center= 4.2D-01, -5.2D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.217062 1 C s 163 3.113897 6 O s
# 39 -2.833127 2 C s 43 -2.382410 2 C s
# 68 2.346547 3 C s 13 2.173074 1 C pz
# 224 2.141859 11 H s 71 -2.102824 3 C pz
# 194 1.993056 8 H s 184 -1.940386 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.596242D+00
# MO Center= 4.7D-01, -4.0D-01, -1.8D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.604709 3 C s 194 2.748837 8 H s
# 12 -2.065888 1 C py 39 2.003342 2 C s
# 41 1.873777 2 C py 8 -1.702973 1 C py
# 184 -1.549159 7 H s 214 1.500801 10 H s
# 109 -1.492553 4 Cl s 11 1.437842 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.625483D+00
# MO Center= 3.7D-01, -4.5D-01, -1.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -3.830017 2 C s 10 3.754297 1 C s
# 55 2.057044 2 C dxz 163 -1.876978 6 O s
# 28 1.745129 1 C dyz 42 1.609238 2 C pz
# 35 1.579506 2 C s 83 1.449934 3 C dxy
# 41 -1.434853 2 C py 69 -1.302524 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.641707D+00
# MO Center= 2.8D-01, -6.8D-01, -3.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.562241 2 C s 10 6.253367 1 C s
# 43 -5.018686 2 C s 14 3.975571 1 C s
# 6 -3.423329 1 C s 68 3.170015 3 C s
# 194 2.943902 8 H s 167 -2.870068 6 O s
# 57 -2.706025 2 C dyz 214 -2.358429 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.672243D+00
# MO Center= 3.3D-01, -7.1D-01, -5.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.383341 2 C dxz 14 -1.711294 1 C s
# 7 -1.609775 1 C px 40 -1.547459 2 C px
# 13 1.487426 1 C pz 42 1.387406 2 C pz
# 29 1.376426 1 C dzz 72 1.297480 3 C s
# 184 1.217007 7 H s 38 1.072769 2 C pz
#
# Vector 193 Occ=0.000000D+00 E= 3.675355D+00
# MO Center= 2.2D-01, -6.5D-01, -8.9D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.410558 5 O s 43 2.144686 2 C s
# 68 -1.670076 3 C s 54 -1.622184 2 C dxy
# 58 1.622765 2 C dzz 26 1.584346 1 C dxz
# 163 -1.546804 6 O s 24 -1.419546 1 C dxx
# 184 1.397295 7 H s 14 -1.352353 1 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.684884D+00
# MO Center= 3.9D-01, -5.0D-01, -1.1D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.597936 1 C s 68 2.523952 3 C s
# 57 -1.618455 2 C dyz 72 -1.495017 3 C s
# 224 -1.414739 11 H s 43 -1.342878 2 C s
# 25 1.170032 1 C dxy 58 1.074962 2 C dzz
# 71 -1.076012 3 C pz 87 1.020146 3 C dzz
#
# Vector 195 Occ=0.000000D+00 E= 3.708887D+00
# MO Center= 1.8D-01, -6.1D-01, 8.4D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.223430 10 H s 57 2.022562 2 C dyz
# 43 1.912212 2 C s 194 1.864989 8 H s
# 54 -1.786290 2 C dxy 84 -1.788593 3 C dxz
# 224 -1.707864 11 H s 65 -1.475802 3 C px
# 28 1.377878 1 C dyz 14 -1.229112 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.742161D+00
# MO Center= 1.5D-01, -5.3D-01, -5.6D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 -3.783676 9 H s 56 3.677170 2 C dyy
# 134 3.533896 5 O s 39 -3.279444 2 C s
# 184 -2.787690 7 H s 35 2.434480 2 C s
# 24 2.035927 1 C dxx 40 1.747406 2 C px
# 68 -1.684946 3 C s 7 1.574083 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.821924D+00
# MO Center= -1.3D-01, -3.9D-01, -7.4D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.770317 2 C s 58 -1.898057 2 C dzz
# 14 1.439100 1 C s 214 1.439990 10 H s
# 83 1.375755 3 C dxy 25 1.366070 1 C dxy
# 35 -1.333428 2 C s 65 -1.336090 3 C px
# 40 -1.257431 2 C px 69 -1.204465 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.863308D+00
# MO Center= -4.8D-01, -1.5D+00, -1.5D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.293024 2 C s 39 3.516764 2 C s
# 14 -3.127651 1 C s 10 -1.995148 1 C s
# 109 -1.200792 4 Cl s 42 -1.194787 2 C pz
# 72 1.146293 3 C s 17 -1.096678 1 C pz
# 54 -0.963170 2 C dxy 248 -0.924771 13 H py
#
# Vector 199 Occ=0.000000D+00 E= 3.885423D+00
# MO Center= -3.1D-01, -2.8D-01, 2.3D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.493610 1 C s 68 -2.344288 3 C s
# 72 -2.262023 3 C s 10 1.371963 1 C s
# 43 1.297534 2 C s 64 1.250759 3 C s
# 54 -1.214034 2 C dxy 39 1.097997 2 C s
# 57 -1.074702 2 C dyz 46 0.979803 2 C pz
#
# Vector 200 Occ=0.000000D+00 E= 3.909999D+00
# MO Center= 2.1D-01, -3.1D-01, 2.4D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.069980 2 C s 39 2.628533 2 C s
# 72 -2.428298 3 C s 14 -1.877769 1 C s
# 134 -1.782506 5 O s 68 -1.713626 3 C s
# 205 -0.993454 9 H s 58 -0.904930 2 C dzz
# 163 0.792275 6 O s 69 0.765726 3 C px
#
# Vector 201 Occ=0.000000D+00 E= 3.955624D+00
# MO Center= 5.5D-01, -2.3D-01, 1.0D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.691428 2 C s 72 -2.130152 3 C s
# 14 -1.993662 1 C s 39 1.577853 2 C s
# 69 -1.400885 3 C px 138 -1.131798 5 O s
# 41 -1.095963 2 C py 205 -0.990060 9 H s
# 44 0.936693 2 C px 215 0.929427 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.990023D+00
# MO Center= 7.3D-01, -3.2D-01, -5.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.031941 2 C s 72 -2.027683 3 C s
# 39 1.110102 2 C s 163 0.957670 6 O s
# 45 0.862146 2 C py 93 -0.793051 4 Cl s
# 188 0.781092 7 H py 25 0.776445 1 C dxy
# 191 -0.777148 7 H py 195 -0.716113 8 H s
#
# Vector 203 Occ=0.000000D+00 E= 4.025791D+00
# MO Center= 7.4D-01, -5.0D-01, -6.3D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.215824 2 C s 72 -1.310352 3 C s
# 204 -1.181298 9 H s 41 -1.153748 2 C py
# 205 -0.915923 9 H s 14 -0.853446 1 C s
# 10 0.757446 1 C s 12 0.733021 1 C py
# 163 -0.730376 6 O s 13 0.717222 1 C pz
#
# Vector 204 Occ=0.000000D+00 E= 4.044936D+00
# MO Center= -1.3D-01, -5.3D-01, 2.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.101473 2 C s 72 -3.492119 3 C s
# 134 -2.386155 5 O s 40 -2.082034 2 C px
# 10 1.948883 1 C s 14 -1.882257 1 C s
# 41 -1.589700 2 C py 39 -1.363226 2 C s
# 135 -1.171117 5 O px 204 -1.159944 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.077343D+00
# MO Center= 1.6D-01, -7.2D-01, 3.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.973393 3 C s 43 -3.104421 2 C s
# 39 -1.978110 2 C s 10 1.967558 1 C s
# 42 1.718577 2 C pz 11 -1.465445 1 C px
# 109 -1.109404 4 Cl s 184 1.058822 7 H s
# 224 -0.915390 11 H s 138 -0.853383 5 O s
#
# Vector 206 Occ=0.000000D+00 E= 4.104207D+00
# MO Center= 1.3D-01, -5.5D-01, -3.1D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.048938 2 C s 14 1.878615 1 C s
# 39 -1.747812 2 C s 72 1.727849 3 C s
# 68 1.454533 3 C s 10 1.071554 1 C s
# 224 -1.006362 11 H s 167 -0.959612 6 O s
# 36 0.889526 2 C px 70 -0.813396 3 C py
#
# Vector 207 Occ=0.000000D+00 E= 4.126081D+00
# MO Center= -4.9D-02, -8.8D-01, -1.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.027657 1 C s 10 1.926900 1 C s
# 72 -1.880279 3 C s 184 1.288478 7 H s
# 12 1.136807 1 C py 204 -1.102722 9 H s
# 46 1.082589 2 C pz 194 -1.084261 8 H s
# 39 -0.940861 2 C s 70 -0.850283 3 C py
#
# Vector 208 Occ=0.000000D+00 E= 4.163215D+00
# MO Center= 4.3D-01, -3.7D-01, 5.2D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.878946 3 C s 39 -2.070768 2 C s
# 71 -1.807347 3 C pz 134 1.606663 5 O s
# 72 -1.341450 3 C s 64 -1.328117 3 C s
# 93 -1.275803 4 Cl s 14 1.165959 1 C s
# 163 -1.156591 6 O s 82 -1.116949 3 C dxx
#
# Vector 209 Occ=0.000000D+00 E= 4.202017D+00
# MO Center= -2.2D-01, -6.1D-01, -1.5D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.729136 1 C s 43 -2.122573 2 C s
# 10 1.854520 1 C s 68 1.669186 3 C s
# 235 1.662792 12 H s 41 -1.486926 2 C py
# 39 -1.450529 2 C s 204 -1.310813 9 H s
# 46 0.930496 2 C pz 35 0.878455 2 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.206884D+00
# MO Center= 5.1D-01, -5.5D-01, -1.1D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.077947 1 C s 39 -2.046970 2 C s
# 163 -1.826877 6 O s 12 -1.800060 1 C py
# 11 -1.757088 1 C px 68 1.698891 3 C s
# 72 1.387072 3 C s 13 -1.344071 1 C pz
# 42 1.228279 2 C pz 167 -1.012088 6 O s
#
# Vector 211 Occ=0.000000D+00 E= 4.226829D+00
# MO Center= 4.8D-01, -2.9D-01, 6.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.624128 3 C s 68 2.413939 3 C s
# 14 -2.020072 1 C s 39 -1.813536 2 C s
# 10 -1.374314 1 C s 163 1.254621 6 O s
# 42 1.217379 2 C pz 204 -1.160156 9 H s
# 40 1.122215 2 C px 109 -1.064586 4 Cl s
#
# Vector 212 Occ=0.000000D+00 E= 4.249248D+00
# MO Center= -1.9D-01, -1.2D+00, -1.4D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.475143 3 C s 245 1.887682 13 H s
# 163 -1.696484 6 O s 14 -1.571154 1 C s
# 109 -1.468866 4 Cl s 12 -1.293953 1 C py
# 235 1.204951 12 H s 41 1.057882 2 C py
# 68 1.052736 3 C s 43 -1.000986 2 C s
#
# Vector 213 Occ=0.000000D+00 E= 4.290114D+00
# MO Center= -7.1D-01, -8.5D-01, -1.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.821437 2 C s 134 3.054266 5 O s
# 14 -2.563800 1 C s 72 -2.108096 3 C s
# 39 -1.612653 2 C s 40 1.484732 2 C px
# 235 -1.371639 12 H s 93 -1.088970 4 Cl s
# 151 -1.074004 5 O dyy 238 -0.900003 12 H py
#
# Vector 214 Occ=0.000000D+00 E= 4.295208D+00
# MO Center= 1.6D-04, 3.6D-03, -6.3D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.362562 2 C s 43 4.962793 2 C s
# 41 3.414911 2 C py 35 -2.529938 2 C s
# 204 2.208265 9 H s 56 -2.016433 2 C dyy
# 45 1.890950 2 C py 14 -1.816857 1 C s
# 68 -1.658164 3 C s 72 -1.663498 3 C s
#
# Vector 215 Occ=0.000000D+00 E= 4.350065D+00
# MO Center= 1.0D-01, -1.1D+00, -3.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.694500 3 C s 14 -2.028506 1 C s
# 68 1.736480 3 C s 42 -1.613567 2 C pz
# 39 1.499744 2 C s 184 1.488833 7 H s
# 38 1.068571 2 C pz 6 -0.962143 1 C s
# 235 -0.921697 12 H s 109 -0.902308 4 Cl s
#
# Vector 216 Occ=0.000000D+00 E= 4.576161D+00
# MO Center= 1.7D-01, 1.6D+00, 8.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.796891 4 Cl s 92 6.231598 4 Cl s
# 119 -4.401713 4 Cl dxx 124 -4.382078 4 Cl dzz
# 122 -4.352674 4 Cl dyy 109 -4.023528 4 Cl s
# 91 -3.620222 4 Cl s 113 -3.085212 4 Cl dxx
# 118 -3.093043 4 Cl dzz 116 -3.077315 4 Cl dyy
#
# Vector 217 Occ=0.000000D+00 E= 4.605275D+00
# MO Center= 5.1D-01, -2.6D-01, 3.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 4.005796 4 Cl s 72 -2.856088 3 C s
# 68 -2.086951 3 C s 43 -2.027415 2 C s
# 92 1.942783 4 Cl s 124 -1.516783 4 Cl dzz
# 119 -1.449599 4 Cl dxx 205 1.326033 9 H s
# 122 -1.319401 4 Cl dyy 215 1.260889 10 H s
#
# Vector 218 Occ=0.000000D+00 E= 4.803230D+00
# MO Center= 5.9D-01, -3.6D-01, 4.8D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.620080 3 C s 14 -2.283129 1 C s
# 43 -1.537394 2 C s 38 -1.522398 2 C pz
# 109 -1.496052 4 Cl s 42 -1.087897 2 C pz
# 67 -0.952983 3 C pz 215 -0.906935 10 H s
# 6 -0.894003 1 C s 9 -0.860203 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.949739D+00
# MO Center= 1.6D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.028178 2 C s 72 -3.317374 3 C s
# 39 -1.719917 2 C s 14 -1.598821 1 C s
# 205 -1.416935 9 H s 37 1.223577 2 C py
# 68 1.167373 3 C s 206 -1.087771 9 H s
# 109 1.063782 4 Cl s 10 1.028328 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.031897D+00
# MO Center= 4.7D-01, -2.5D-01, 4.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.067911 2 C s 10 -0.926536 1 C s
# 65 0.925671 3 C px 184 0.784721 7 H s
# 43 -0.775283 2 C s 224 0.776515 11 H s
# 78 0.654700 3 C dxz 217 0.645488 10 H px
# 229 -0.638951 11 H pz 7 -0.621138 1 C px
#
# Vector 221 Occ=0.000000D+00 E= 5.085504D+00
# MO Center= 4.7D-01, -1.0D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.733043 2 C s 14 -1.162201 1 C s
# 134 -0.928949 5 O s 72 -0.884049 3 C s
# 161 -0.838603 6 O py 162 0.759896 6 O pz
# 17 -0.729815 1 C pz 45 0.726235 2 C py
# 109 -0.727383 4 Cl s 7 -0.693636 1 C px
#
# Vector 222 Occ=0.000000D+00 E= 5.131096D+00
# MO Center= 5.5D-01, -9.0D-01, -9.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 1.138136 8 H s 39 1.123751 2 C s
# 72 1.123876 3 C s 15 0.981268 1 C px
# 44 -0.923301 2 C px 10 -0.898703 1 C s
# 16 -0.902207 1 C py 46 -0.889980 2 C pz
# 161 0.861199 6 O py 65 -0.847169 3 C px
#
# Vector 223 Occ=0.000000D+00 E= 5.190655D+00
# MO Center= -1.1D+00, -7.1D-01, -6.9D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.574322 1 C s 133 -1.544257 5 O pz
# 68 1.521707 3 C s 46 1.437534 2 C pz
# 129 1.172708 5 O pz 137 1.161204 5 O pz
# 42 -1.062614 2 C pz 10 -0.927127 1 C s
# 109 -0.873939 4 Cl s 45 0.817486 2 C py
#
# Vector 224 Occ=0.000000D+00 E= 5.585429D+00
# MO Center= -1.2D+00, -7.1D-01, 4.1D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.681142 2 C s 131 1.544367 5 O px
# 134 -1.498326 5 O s 35 -1.270173 2 C s
# 53 -1.203663 2 C dxx 10 -1.180835 1 C s
# 72 1.086041 3 C s 127 -1.055931 5 O px
# 36 0.958306 2 C px 132 0.918222 5 O py
#
# Vector 225 Occ=0.000000D+00 E= 5.624149D+00
# MO Center= 2.4D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.985830 1 C s 162 1.315191 6 O pz
# 161 1.018159 6 O py 8 0.950750 1 C py
# 158 -0.899523 6 O pz 138 -0.891475 5 O s
# 6 -0.822525 1 C s 57 0.793169 2 C dyz
# 25 -0.787348 1 C dxy 177 0.766731 6 O dxx
#
# Vector 226 Occ=0.000000D+00 E= 5.992155D+00
# MO Center= -7.8D-01, -9.6D-01, -8.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.908668 2 C s 72 -2.019088 3 C s
# 39 -1.580362 2 C s 132 -1.366696 5 O py
# 41 -1.230875 2 C py 160 -1.227748 6 O px
# 234 1.144522 12 H s 204 -1.076853 9 H s
# 151 -1.064319 5 O dyy 45 1.010087 2 C py
#
# Vector 227 Occ=0.000000D+00 E= 6.014435D+00
# MO Center= -5.7D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.104939 2 C s 160 -1.490838 6 O px
# 244 -1.404901 13 H s 234 -1.246141 12 H s
# 132 1.161270 5 O py 177 1.003352 6 O dxx
# 56 -0.966814 2 C dyy 156 0.883505 6 O px
# 14 0.835779 1 C s 72 -0.819446 3 C s
#
# Vector 228 Occ=0.000000D+00 E= 6.918165D+00
# MO Center= -5.5D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.815910 2 C s 14 -2.160801 1 C s
# 146 1.293576 5 O dyz 10 -1.264451 1 C s
# 172 -1.082072 6 O dxy 173 0.822726 6 O dxz
# 152 -0.809981 5 O dyz 72 -0.777080 3 C s
# 45 0.714191 2 C py 41 0.702050 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.954148D+00
# MO Center= -6.7D-01, -1.1D+00, -9.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.403098 5 O dyz 43 1.281329 2 C s
# 72 -1.224038 3 C s 39 1.131657 2 C s
# 172 1.018323 6 O dxy 152 -0.904902 5 O dyz
# 173 -0.827778 6 O dxz 10 -0.784777 1 C s
# 178 -0.647263 6 O dxy 57 0.531834 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033400D+00
# MO Center= -6.3D-01, -1.2D+00, -9.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.356741 3 C s 144 1.243999 5 O dxz
# 10 -1.194482 1 C s 150 -0.890098 5 O dxz
# 43 -0.678612 2 C s 55 -0.618939 2 C dxz
# 134 -0.601013 5 O s 174 -0.602621 6 O dyy
# 176 0.595467 6 O dzz 143 0.563823 5 O dxy
#
# Vector 231 Occ=0.000000D+00 E= 7.052457D+00
# MO Center= -4.9D-01, -1.2D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.096865 1 C s 144 -1.079212 5 O dxz
# 134 -0.978427 5 O s 14 0.958228 1 C s
# 42 -0.849380 2 C pz 150 0.767976 5 O dxz
# 174 -0.631757 6 O dyy 176 0.631862 6 O dzz
# 173 0.599449 6 O dxz 72 -0.579390 3 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.125151D+00
# MO Center= -1.1D+00, -8.9D-01, -3.5D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.920662 2 C s 134 1.625334 5 O s
# 143 -1.428402 5 O dxy 234 -1.234485 12 H s
# 43 -1.191518 2 C s 136 1.151090 5 O py
# 10 -1.133096 1 C s 149 1.093267 5 O dxy
# 35 -0.947354 2 C s 54 0.865600 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.177527D+00
# MO Center= -3.6D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 -1.890808 6 O s 14 1.862406 1 C s
# 43 -1.719048 2 C s 173 -1.252566 6 O dxz
# 144 -1.101542 5 O dxz 179 0.970612 6 O dxz
# 244 0.951430 13 H s 164 0.878245 6 O px
# 150 0.855610 5 O dxz 175 0.821581 6 O dyz
#
# Vector 234 Occ=0.000000D+00 E= 7.272467D+00
# MO Center= 1.3D-01, -1.6D+00, -2.0D+00, r^2= 8.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.468216 6 O s 43 -2.033984 2 C s
# 175 -1.560740 6 O dyz 181 1.444072 6 O dyz
# 6 -1.274898 1 C s 244 -1.226407 13 H s
# 166 1.172736 6 O pz 134 1.149411 5 O s
# 10 -1.087424 1 C s 14 1.062647 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299537D+00
# MO Center= -1.2D+00, -8.6D-01, -2.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.363384 5 O s 43 -2.071566 2 C s
# 135 1.403083 5 O px 40 1.293051 2 C px
# 234 -1.284218 12 H s 35 -1.215123 2 C s
# 153 -1.096553 5 O dzz 143 1.060563 5 O dxy
# 138 0.959436 5 O s 149 -0.913498 5 O dxy
#
# Vector 236 Occ=0.000000D+00 E= 7.487713D+00
# MO Center= -1.1D+00, -9.1D-01, -3.7D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.366039 2 C s 234 -1.727206 12 H s
# 138 -1.694186 5 O s 135 -1.429021 5 O px
# 39 1.359168 2 C s 136 1.294851 5 O py
# 40 -1.117462 2 C px 151 1.070963 5 O dyy
# 145 -0.980946 5 O dyy 10 0.968305 1 C s
#
# Vector 237 Occ=0.000000D+00 E= 7.495037D+00
# MO Center= -8.7D-02, -1.5D+00, -1.7D+00, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.386757 2 C s 244 1.900477 13 H s
# 164 1.582142 6 O px 14 -1.475936 1 C s
# 72 -1.257744 3 C s 171 1.020098 6 O dxx
# 177 -1.002558 6 O dxx 45 0.961718 2 C py
# 250 0.931367 13 H px 163 -0.918566 6 O s
#
# Vector 238 Occ=0.000000D+00 E= 8.756368D+00
# MO Center= 4.8D-01, 6.1D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.032559 3 C s 64 6.013973 3 C s
# 76 -3.128096 3 C dxx 79 -3.122584 3 C dyy
# 81 -3.116127 3 C dzz 82 -2.745521 3 C dxx
# 87 -2.730049 3 C dzz 85 -2.678748 3 C dyy
# 10 -2.135373 1 C s 72 1.868706 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.840291D+00
# MO Center= 1.7D-01, -7.4D-01, -1.6D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.190436 2 C s 10 -6.268247 1 C s
# 35 4.325485 2 C s 68 -3.082191 3 C s
# 56 -2.827744 2 C dyy 53 -2.734724 2 C dxx
# 47 -2.640604 2 C dxx 50 -2.643838 2 C dyy
# 6 -2.621459 1 C s 52 -2.601311 2 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.842190D+00
# MO Center= 4.4D-01, -6.9D-01, -7.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.564893 1 C s 39 5.839892 2 C s
# 6 5.006903 1 C s 43 -4.492672 2 C s
# 14 4.381384 1 C s 35 3.031723 2 C s
# 23 -2.674538 1 C dzz 18 -2.649482 1 C dxx
# 21 -2.653211 1 C dyy 24 -2.468475 1 C dxx
#
# Vector 241 Occ=0.000000D+00 E= 1.434205D+01
# MO Center= 1.3D-01, 1.9D+00, 9.2D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.362763 4 Cl s 92 4.868899 4 Cl s
# 90 -3.142717 4 Cl s 113 -2.637599 4 Cl dxx
# 116 -2.644986 4 Cl dyy 118 -2.637289 4 Cl dzz
# 119 -2.113720 4 Cl dxx 124 -2.114289 4 Cl dzz
# 122 -2.080284 4 Cl dyy 109 -1.635956 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776756D+01
# MO Center= 2.2D-01, -1.6D+00, -2.1D+00, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.712329 6 O s 163 6.223249 6 O s
# 43 -5.326478 2 C s 14 5.126339 1 C s
# 174 -3.311925 6 O dyy 176 -3.309918 6 O dzz
# 171 -3.292803 6 O dxx 167 -3.138610 6 O s
# 182 -2.726203 6 O dzz 180 -2.712067 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781705D+01
# MO Center= -1.5D+00, -7.6D-01, 1.3D-02, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.638562 5 O s 134 6.569007 5 O s
# 43 5.554892 2 C s 138 -3.876980 5 O s
# 142 -3.309114 5 O dxx 147 -3.318523 5 O dzz
# 145 -3.301586 5 O dyy 148 -2.798656 5 O dxx
# 153 -2.778155 5 O dzz 14 -2.750991 1 C s
#
# Vector 244 Occ=0.000000D+00 E= 2.602030D+01
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.236434 4 Cl px 94 3.211153 4 Cl px
# 100 -2.312824 4 Cl px 103 1.270163 4 Cl px
# 99 -1.166269 4 Cl pz 96 -1.157160 4 Cl pz
# 102 0.833638 4 Cl pz 106 -0.618046 4 Cl px
# 105 -0.459521 4 Cl pz 196 -0.426595 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.615424D+01
# MO Center= 1.3D-01, 1.9D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.385636 2 C s 99 -3.261987 4 Cl pz
# 96 -3.240397 4 Cl pz 102 2.353564 4 Cl pz
# 72 -2.085903 3 C s 39 -1.921430 2 C s
# 14 -1.707059 1 C s 105 -1.329196 4 Cl pz
# 97 -1.135285 4 Cl px 94 -1.127830 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.718167D+01
# MO Center= 1.4D-01, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.537527 4 Cl py 98 3.527333 4 Cl py
# 101 -2.765142 4 Cl py 104 2.029295 4 Cl py
# 39 1.786790 2 C s 68 1.699680 3 C s
# 93 -1.131572 4 Cl s 70 0.910171 3 C py
# 92 0.781157 4 Cl s 134 -0.691929 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504449D+01
# MO Center= 4.2D-01, -3.6D-02, 1.1D+00, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.642124 3 C s 64 5.172817 3 C s
# 39 4.505936 2 C s 60 -4.209798 3 C s
# 43 -3.471490 2 C s 14 2.984214 1 C s
# 85 -2.862209 3 C dyy 87 -2.711652 3 C dzz
# 82 -2.691596 3 C dxx 79 -2.602884 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.551278D+01
# MO Center= 5.0D-01, -6.3D-01, -7.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.382038 1 C s 39 6.723616 2 C s
# 6 4.668096 1 C s 2 -3.858665 1 C s
# 68 -3.679767 3 C s 14 3.603162 1 C s
# 43 -3.235939 2 C s 24 -2.678364 1 C dxx
# 29 -2.669261 1 C dzz 27 -2.486474 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587546D+01
# MO Center= 1.9D-01, -7.1D-01, -1.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.596896 2 C s 10 -7.115608 1 C s
# 68 -3.945953 3 C s 35 3.759288 2 C s
# 31 -3.738408 2 C s 56 -3.005194 2 C dyy
# 53 -2.881315 2 C dxx 58 -2.817172 2 C dzz
# 2 2.436984 1 C s 50 -2.318029 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731644D+01
# MO Center= 1.1D-01, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.977752 6 O s 159 5.161725 6 O s
# 14 5.030398 1 C s 43 -4.703686 2 C s
# 155 -4.196410 6 O s 167 -3.290801 6 O s
# 154 2.617561 6 O s 180 -2.386914 6 O dyy
# 182 -2.394897 6 O dzz 177 -2.365825 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.770999D+01
# MO Center= -1.3D+00, -8.1D-01, -1.2D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.186648 2 C s 134 6.487491 5 O s
# 130 5.129234 5 O s 126 -4.227712 5 O s
# 138 -4.233871 5 O s 14 -4.104099 1 C s
# 125 2.624380 5 O s 148 -2.515874 5 O dxx
# 151 -2.472829 5 O dyy 153 -2.477789 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211151D+02
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979118 4 Cl s 90 -1.766621 4 Cl s
# 88 -1.555298 4 Cl s 93 1.202971 4 Cl s
# 92 1.088532 4 Cl s 91 0.776325 4 Cl s
# 113 -0.623747 4 Cl dxx 116 -0.625151 4 Cl dyy
# 118 -0.623679 4 Cl dzz 119 -0.469547 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.01142514 y = 0.11779828 z = 0.04334458
#
# moments of inertia (a.u.)
# ------------------
# 1220.945279292577 -55.162831200523 16.164771959204
# -55.162831200523 725.055305251390 -445.479569412074
# 16.164771959204 -445.479569412074 867.837895931629
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.189276 -0.197484 -0.197484 0.584245
# 1 0 1 0 0.096957 -0.534121 -0.534121 1.165199
# 1 0 0 1 0.617521 -0.211962 -0.211962 1.041445
#
# 2 2 0 0 -31.987666 -70.499574 -70.499574 109.011483
# 2 1 1 0 -1.087851 -13.665022 -13.665022 26.242193
# 2 1 0 1 2.829151 4.468189 4.468189 -6.107227
# 2 0 2 0 -36.401294 -192.293692 -192.293692 348.186090
# 2 0 1 1 -3.881063 -114.102116 -114.102116 224.323170
# 2 0 0 2 -34.827460 -164.586196 -164.586196 294.344932
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.237083 -1.208861 -2.200363 -0.001007 -0.000332 -0.001102
# 2 C -0.070407 -1.546179 0.347994 0.000119 0.001170 -0.000533
# 3 C 0.886749 0.183373 2.425589 -0.000179 0.000201 -0.001283
# 4 Cl 0.246823 3.506034 1.748749 0.000057 0.000006 -0.000321
# 5 O -2.746427 -1.403330 0.052454 0.000045 -0.000095 -0.000041
# 6 O 0.417703 -3.064307 -3.945884 0.000073 0.001298 0.000498
# 7 H 3.273856 -1.451113 -1.987931 0.000211 -0.000264 0.000166
# 8 H 0.889046 0.698616 -2.923686 -0.000087 0.000194 -0.000101
# 9 H 0.278097 -3.479225 0.997368 -0.000496 -0.000647 0.000513
# 10 H 2.918790 0.016870 2.678460 0.000569 -0.000445 0.000652
# 11 H -0.067187 -0.214111 4.199035 -0.000121 -0.000385 0.000773
# 12 H -3.203089 0.350361 -0.151057 0.000000 -0.000169 0.000120
# 13 H -1.392008 -3.187691 -3.791355 0.000817 -0.000532 0.000661
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 93.94 |
# ----------------------------------------
# | WALL | 0.12 | 93.95 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 3 -729.30237035 -1.3D-04 0.00156 0.00032 0.01039 0.03160 1826.7
#
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52615 -0.00006
# 2 Stretch 1 6 1.41607 -0.00156
# 3 Stretch 1 7 1.09122 0.00026
# 4 Stretch 1 8 1.09513 0.00023
# 5 Stretch 2 3 1.51754 -0.00040
# 6 Stretch 2 5 1.42670 -0.00007
# 7 Stretch 2 9 1.09475 0.00068
# 8 Stretch 3 4 1.82606 0.00006
# 9 Stretch 3 10 1.08718 0.00068
# 10 Stretch 3 11 1.08618 0.00080
# 11 Stretch 5 12 0.96499 -0.00018
# 12 Stretch 6 13 0.96336 -0.00072
# 13 Bend 1 2 3 114.72735 -0.00016
# 14 Bend 1 2 5 110.29962 -0.00005
# 15 Bend 1 2 9 108.07600 0.00027
# 16 Bend 1 6 13 107.21815 -0.00010
# 17 Bend 2 1 6 110.88301 -0.00015
# 18 Bend 2 1 7 110.06120 0.00008
# 19 Bend 2 1 8 109.90135 -0.00008
# 20 Bend 2 3 4 112.13095 -0.00028
# 21 Bend 2 3 10 111.74122 0.00013
# 22 Bend 2 3 11 110.73456 0.00001
# 23 Bend 2 5 12 108.16456 0.00004
# 24 Bend 3 2 5 112.25596 0.00022
# 25 Bend 3 2 9 106.25462 -0.00011
# 26 Bend 4 3 10 106.59462 0.00013
# 27 Bend 4 3 11 105.64914 0.00022
# 28 Bend 5 2 9 104.54400 -0.00017
# 29 Bend 6 1 7 106.74890 -0.00011
# 30 Bend 6 1 8 111.07597 0.00020
# 31 Bend 7 1 8 108.08320 0.00005
# 32 Bend 10 3 11 109.73287 -0.00020
# 33 Torsion 1 2 3 4 64.70960 -0.00015
# 34 Torsion 1 2 3 10 -54.90107 -0.00020
# 35 Torsion 1 2 3 11 -177.55936 -0.00005
# 36 Torsion 1 2 5 12 -76.65334 0.00006
# 37 Torsion 2 1 6 13 44.26192 -0.00029
# 38 Torsion 3 2 1 6 173.89775 -0.00026
# 39 Torsion 3 2 1 7 56.01351 -0.00009
# 40 Torsion 3 2 1 8 -62.90975 -0.00016
# 41 Torsion 3 2 5 12 52.63911 -0.00002
# 42 Torsion 4 3 2 5 -62.24334 -0.00013
# 43 Torsion 4 3 2 9 -175.94358 0.00002
# 44 Torsion 5 2 1 6 -58.15456 -0.00013
# 45 Torsion 5 2 1 7 -176.03880 0.00004
# 46 Torsion 5 2 1 8 65.03794 -0.00003
# 47 Torsion 5 2 3 10 178.14599 -0.00019
# 48 Torsion 5 2 3 11 55.48769 -0.00003
# 49 Torsion 6 1 2 9 55.57285 -0.00020
# 50 Torsion 7 1 2 9 -62.31139 -0.00004
# 51 Torsion 7 1 6 13 164.14448 -0.00034
# 52 Torsion 8 1 2 9 178.76534 -0.00011
# 53 Torsion 8 1 6 13 -78.25088 -0.00023
# 54 Torsion 9 2 3 10 64.44575 -0.00004
# 55 Torsion 9 2 3 11 -58.21254 0.00012
# 56 Torsion 9 2 5 12 167.38660 -0.00014
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 1826.8
# Time prior to 1st pass: 1826.8
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3023771368 -1.04D+03 1.06D-04 1.52D-04 1860.4
# d= 0,ls=0.0,diis 2 -729.3024006672 -2.35D-05 1.69D-05 2.60D-06 1893.9
# d= 0,ls=0.0,diis 3 -729.3024007474 -8.01D-08 6.85D-06 3.07D-06 1927.4
#
#
# Total DFT energy = -729.302400747364
# One electron energy = -1615.972257865784
# Coulomb energy = 641.696525739908
# Exchange-Corr. energy = -64.376800068351
# Nuclear repulsion energy = 309.350131446864
#
# Numeric. integr. density = 57.999969360988
#
# Total iterative time = 100.6s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015593D+02
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915361D+01
# MO Center= -1.5D+00, -7.4D-01, 3.0D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463246 5 O s
# 134 0.037195 5 O s 43 0.033235 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913398D+01
# MO Center= 2.2D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.038301 2 C s 14 0.034796 1 C s
# 163 0.034575 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025359D+01
# MO Center= 4.6D-02, -6.7D-01, 3.7D-01, r^2= 3.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.516684 2 C s 31 0.414039 2 C s
# 59 0.229298 3 C s 60 0.183962 3 C s
# 39 0.082070 2 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025327D+01
# MO Center= 3.9D-01, -5.3D-02, 1.1D+00, r^2= 3.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.516636 3 C s 60 0.414233 3 C s
# 30 -0.229399 2 C s 31 -0.183748 2 C s
# 68 0.066763 3 C s 39 -0.034482 2 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023059D+01
# MO Center= 6.6D-01, -6.4D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565284 1 C s 2 0.453002 1 C s
# 10 0.071682 1 C s 6 0.028562 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473407D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612213 4 Cl s 90 0.500755 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237647D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.189030 4 Cl py 98 0.321528 4 Cl py
# 94 -0.231988 4 Cl px 96 -0.232075 4 Cl pz
# 97 -0.062730 4 Cl px 99 -0.062752 4 Cl pz
# 101 0.051069 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228388D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.900333 4 Cl px 96 0.777699 4 Cl pz
# 95 0.327464 4 Cl py 97 0.243380 4 Cl px
# 99 0.210231 4 Cl pz 98 0.088524 4 Cl py
# 100 0.038042 4 Cl px 102 0.032852 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.227971D+00
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.929495 4 Cl pz 94 -0.811297 4 Cl px
# 99 0.251260 4 Cl pz 97 -0.219308 4 Cl px
# 102 0.039236 4 Cl pz 100 -0.034251 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057919D+00
# MO Center= -9.4D-01, -7.5D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.449439 5 O s 134 0.297344 5 O s
# 159 0.201509 6 O s 35 0.159729 2 C s
# 126 -0.152239 5 O s 163 0.130922 6 O s
# 125 -0.098761 5 O s 6 0.092055 1 C s
# 233 0.079750 12 H s 155 -0.068573 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026575D+00
# MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469885 6 O s 163 0.303306 6 O s
# 130 -0.231271 5 O s 155 -0.158052 6 O s
# 134 -0.154157 5 O s 6 0.124270 1 C s
# 43 -0.104271 2 C s 154 -0.102483 6 O s
# 243 0.083193 13 H s 126 0.077903 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.721475D-01
# MO Center= 2.1D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.555196 4 Cl s 91 -0.310906 4 Cl s
# 64 0.271058 3 C s 93 0.210229 4 Cl s
# 90 -0.172329 4 Cl s 130 -0.101033 5 O s
# 60 -0.095127 3 C s 109 0.094228 4 Cl s
# 35 0.088783 2 C s 89 0.084405 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754256D-01
# MO Center= 1.4D-01, -1.6D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.345669 4 Cl s 35 -0.306853 2 C s
# 6 -0.209020 1 C s 91 -0.192241 4 Cl s
# 64 -0.167677 3 C s 43 0.146839 2 C s
# 93 0.144406 4 Cl s 130 0.136353 5 O s
# 159 0.111362 6 O s 31 0.108517 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.939828D-01
# MO Center= 4.4D-01, -2.6D-01, -9.0D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.319466 1 C s 64 -0.290054 3 C s
# 92 0.230421 4 Cl s 91 -0.129533 4 Cl s
# 159 -0.128154 6 O s 93 0.120716 4 Cl s
# 68 -0.112443 3 C s 2 -0.110484 1 C s
# 38 -0.110240 2 C pz 60 0.099337 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.287416D-01
# MO Center= -1.6D-01, -5.0D-01, 1.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.250814 2 C s 64 -0.208839 3 C s
# 43 -0.183801 2 C s 6 -0.167191 1 C s
# 92 0.159066 4 Cl s 131 0.140672 5 O px
# 132 -0.128146 5 O py 234 -0.101717 12 H s
# 93 0.100242 4 Cl s 127 0.095581 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.407686D-01
# MO Center= -4.6D-02, -8.6D-01, -7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.204659 6 O px 156 0.141575 6 O px
# 43 0.134254 2 C s 164 0.132076 6 O px
# 244 -0.129478 13 H s 132 -0.125151 5 O py
# 9 -0.117763 1 C pz 37 -0.110388 2 C py
# 8 -0.108526 1 C py 67 0.106978 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.107631D-01
# MO Center= -1.1D-01, -5.1D-01, -1.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.171391 5 O px 36 0.156541 2 C px
# 135 -0.132261 5 O px 127 -0.116513 5 O px
# 8 -0.111904 1 C py 194 -0.108486 8 H s
# 32 0.106945 2 C px 234 0.104355 12 H s
# 132 0.103157 5 O py 204 0.101950 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.022017D-01
# MO Center= 1.3D-01, -2.9D-01, 5.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.199825 3 C px 214 0.160306 10 H s
# 61 0.141985 3 C px 38 -0.129492 2 C pz
# 69 0.121012 3 C px 132 -0.120544 5 O py
# 134 0.120993 5 O s 213 0.118930 10 H s
# 37 -0.111909 2 C py 14 -0.106344 1 C s
#
# Vector 20 Occ=2.000000D+00 E=-4.614160D-01
# MO Center= 2.3D-01, -4.3D-01, -5.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.155499 1 C py 104 0.149475 4 Cl py
# 160 -0.135406 6 O px 7 0.118663 1 C px
# 162 -0.118727 6 O pz 4 0.107418 1 C py
# 194 0.106370 8 H s 184 0.098041 7 H s
# 95 -0.096873 4 Cl py 38 0.096224 2 C pz
#
# Vector 21 Occ=2.000000D+00 E=-4.597375D-01
# MO Center= 1.5D-01, -3.4D-01, 3.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.167410 3 C pz 224 0.157037 11 H s
# 65 -0.124553 3 C px 223 0.118487 11 H s
# 63 0.116345 3 C pz 71 0.115216 3 C pz
# 162 0.115313 6 O pz 7 -0.103987 1 C px
# 166 0.096295 6 O pz 163 -0.095380 6 O s
#
# Vector 22 Occ=2.000000D+00 E=-4.369844D-01
# MO Center= 5.5D-01, -1.9D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.222340 4 Cl py 161 0.171334 6 O py
# 7 -0.157846 1 C px 184 -0.148759 7 H s
# 95 -0.145352 4 Cl py 66 -0.135783 3 C py
# 165 0.135352 6 O py 9 -0.131227 1 C pz
# 93 0.126739 4 Cl s 157 0.116321 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.045117D-01
# MO Center= -1.8D-01, -1.1D-01, 2.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.270590 4 Cl py 131 0.193489 5 O px
# 95 -0.175615 4 Cl py 135 0.158794 5 O px
# 101 0.131081 4 Cl py 127 0.131586 5 O px
# 107 0.126796 4 Cl py 93 0.116232 4 Cl s
# 161 -0.110596 6 O py 39 -0.104734 2 C s
#
# Vector 24 Occ=2.000000D+00 E=-3.678329D-01
# MO Center= -2.5D-01, -6.9D-01, -2.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.278533 2 C s 72 -0.217268 3 C s
# 132 0.177723 5 O py 162 -0.174351 6 O pz
# 204 0.163157 9 H s 37 -0.159035 2 C py
# 166 -0.153534 6 O pz 136 0.143029 5 O py
# 134 -0.142229 5 O s 105 0.128381 4 Cl pz
#
# Vector 25 Occ=2.000000D+00 E=-3.545066D-01
# MO Center= -2.1D-01, -1.0D+00, -9.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.181514 5 O pz 160 -0.179894 6 O px
# 163 -0.178050 6 O s 137 0.166404 5 O pz
# 162 0.161093 6 O pz 132 0.138015 5 O py
# 164 -0.137822 6 O px 166 0.137605 6 O pz
# 156 -0.126529 6 O px 159 -0.126928 6 O s
#
# Vector 26 Occ=2.000000D+00 E=-3.278444D-01
# MO Center= -1.4D-02, 1.2D+00, 6.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 105 0.408058 4 Cl pz 43 0.397205 2 C s
# 108 0.283643 4 Cl pz 96 -0.254128 4 Cl pz
# 103 0.224168 4 Cl px 72 -0.191464 3 C s
# 102 0.192410 4 Cl pz 106 0.157629 4 Cl px
# 104 0.150279 4 Cl py 94 -0.138841 4 Cl px
#
# Vector 27 Occ=2.000000D+00 E=-3.207623D-01
# MO Center= 1.6D-01, 1.3D+00, 7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.426851 4 Cl px 106 0.295433 4 Cl px
# 105 -0.277279 4 Cl pz 94 -0.265059 4 Cl px
# 100 0.200996 4 Cl px 108 -0.194295 4 Cl pz
# 96 0.172672 4 Cl pz 102 -0.131163 4 Cl pz
# 196 0.108695 8 H s 43 -0.103862 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.140842D-01
# MO Center= -4.7D-01, -4.4D-01, -2.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.301158 5 O pz 137 0.291989 5 O pz
# 129 0.208430 5 O pz 103 -0.200936 4 Cl px
# 72 0.193938 3 C s 161 -0.156088 6 O py
# 43 -0.155109 2 C s 106 -0.141885 4 Cl px
# 165 -0.135740 6 O py 94 0.124328 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.809442D-01
# MO Center= 8.2D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.289833 2 C s 162 0.247544 6 O pz
# 166 0.243269 6 O pz 161 -0.229142 6 O py
# 165 -0.214087 6 O py 14 -0.210876 1 C s
# 158 0.171413 6 O pz 105 0.161775 4 Cl pz
# 157 -0.157840 6 O py 133 -0.137771 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.835048D-02
# MO Center= 2.7D-01, 6.7D-01, 1.0D+00, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.904802 3 C s 109 -2.221992 4 Cl s
# 43 -1.210950 2 C s 74 1.104101 3 C py
# 111 0.886651 4 Cl py 216 -0.799819 10 H s
# 196 0.625659 8 H s 68 0.568522 3 C s
# 45 -0.552167 2 C py 226 -0.501415 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.598052D-02
# MO Center= 2.4D-01, -2.1D-01, 7.0D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.277365 1 C s 72 3.145867 3 C s
# 43 -1.459679 2 C s 226 -1.184283 11 H s
# 206 -0.947989 9 H s 216 -0.909475 10 H s
# 45 -0.780697 2 C py 196 -0.684542 8 H s
# 186 -0.532514 7 H s 236 -0.503682 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.275400D-03
# MO Center= -3.4D-01, -1.9D-02, -4.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.679494 10 H s 72 1.197003 3 C s
# 73 -1.113406 3 C px 109 -1.117571 4 Cl s
# 46 -0.960787 2 C pz 246 -0.955469 13 H s
# 236 -0.943559 12 H s 186 0.720022 7 H s
# 14 -0.679407 1 C s 111 0.629415 4 Cl py
#
# Vector 33 Occ=0.000000D+00 E= 1.140661D-02
# MO Center= 2.3D-01, -7.3D-01, 3.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.701857 1 C s 226 2.452080 11 H s
# 43 -2.231545 2 C s 206 -1.685393 9 H s
# 186 -1.570165 7 H s 45 -1.521217 2 C py
# 72 -1.110582 3 C s 73 0.911242 3 C px
# 236 0.836040 12 H s 75 -0.757387 3 C pz
#
# Vector 34 Occ=0.000000D+00 E= 1.310893D-02
# MO Center= 5.1D-01, -1.1D+00, 2.6D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.611186 9 H s 43 -2.393825 2 C s
# 45 2.013479 2 C py 14 1.655314 1 C s
# 186 -1.354342 7 H s 216 -1.340176 10 H s
# 196 -1.099347 8 H s 226 1.062714 11 H s
# 73 0.846804 3 C px 205 0.736951 9 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.521542D-02
# MO Center= 2.5D-01, 5.2D-01, -2.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.499982 1 C s 43 -7.902009 2 C s
# 196 -4.022847 8 H s 226 -3.395323 11 H s
# 216 2.975691 10 H s 72 1.997291 3 C s
# 45 -1.946230 2 C py 73 -1.859220 3 C px
# 236 1.590155 12 H s 15 -1.387581 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.788283D-02
# MO Center= 6.6D-01, -4.2D-01, 4.3D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.451734 2 C s 72 -11.505156 3 C s
# 216 3.206680 10 H s 186 -2.742822 7 H s
# 75 2.563047 3 C pz 45 1.992088 2 C py
# 246 1.752102 13 H s 15 1.523430 1 C px
# 14 -1.275501 1 C s 109 1.263710 4 Cl s
#
# Vector 37 Occ=0.000000D+00 E= 4.743190D-02
# MO Center= 7.9D-01, -1.2D-01, -3.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 3.905604 7 H s 206 -3.882521 9 H s
# 196 -3.493592 8 H s 43 3.100909 2 C s
# 226 3.106577 11 H s 45 -2.737815 2 C py
# 14 -2.165598 1 C s 75 -1.530337 3 C pz
# 16 1.418194 1 C py 17 -1.325963 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.416409D-02
# MO Center= 5.6D-01, -3.3D-01, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.675319 3 C s 43 -8.439338 2 C s
# 44 -2.652564 2 C px 75 -2.459064 3 C pz
# 109 -2.191463 4 Cl s 186 -2.185966 7 H s
# 15 1.969747 1 C px 45 -1.888074 2 C py
# 196 1.644685 8 H s 73 -1.491656 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.058656D-02
# MO Center= 1.8D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.723308 3 C s 109 -4.225969 4 Cl s
# 43 -2.990022 2 C s 111 2.344849 4 Cl py
# 74 2.327621 3 C py 44 1.606245 2 C px
# 14 1.561536 1 C s 196 -1.463367 8 H s
# 226 -1.426292 11 H s 73 -1.334148 3 C px
#
# Vector 40 Occ=0.000000D+00 E= 8.101674D-02
# MO Center= 3.1D-01, -2.7D-01, 9.1D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.658875 2 C s 14 -9.182879 1 C s
# 72 -7.538628 3 C s 45 5.296817 2 C py
# 206 3.553905 9 H s 75 2.936808 3 C pz
# 17 -2.631376 1 C pz 138 -2.567341 5 O s
# 73 2.353758 3 C px 15 1.993873 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.050583D-02
# MO Center= -9.9D-02, 4.1D-01, -1.7D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.585790 1 C s 43 -3.905148 2 C s
# 15 -3.317527 1 C px 17 3.179367 1 C pz
# 167 -2.277301 6 O s 46 2.120387 2 C pz
# 72 -1.779989 3 C s 206 -1.703220 9 H s
# 138 -1.671860 5 O s 75 1.550309 3 C pz
#
# Vector 42 Occ=0.000000D+00 E= 9.521331D-02
# MO Center= -1.5D-01, -4.2D-01, -1.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.433496 2 C s 72 -8.841801 3 C s
# 14 -8.578748 1 C s 75 4.373467 3 C pz
# 16 2.949927 1 C py 186 2.571888 7 H s
# 167 2.420643 6 O s 44 2.235253 2 C px
# 216 -2.194824 10 H s 109 2.183165 4 Cl s
#
# Vector 43 Occ=0.000000D+00 E= 1.000087D-01
# MO Center= 2.9D-01, -4.4D-01, 4.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.401539 1 C s 206 -4.640244 9 H s
# 186 4.462241 7 H s 216 -3.057561 10 H s
# 43 2.803334 2 C s 109 2.669469 4 Cl s
# 15 -2.644642 1 C px 72 -2.619972 3 C s
# 75 2.522289 3 C pz 17 2.506708 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.087398D-01
# MO Center= 8.4D-01, -2.0D-01, 7.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.733381 3 C s 45 -3.639657 2 C py
# 206 -3.435730 9 H s 43 3.240133 2 C s
# 186 -2.965737 7 H s 15 2.880410 1 C px
# 14 -2.697361 1 C s 226 -2.155581 11 H s
# 46 -2.132726 2 C pz 216 -1.897951 10 H s
#
# Vector 45 Occ=0.000000D+00 E= 1.115061D-01
# MO Center= -6.8D-01, 1.1D+00, 2.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.577991 2 C s 72 -7.349736 3 C s
# 44 2.791223 2 C px 236 2.721539 12 H s
# 14 -2.146388 1 C s 206 -1.840593 9 H s
# 110 1.733122 4 Cl px 112 1.544026 4 Cl pz
# 109 0.905709 4 Cl s 75 0.740050 3 C pz
#
# Vector 46 Occ=0.000000D+00 E= 1.166489D-01
# MO Center= 8.6D-01, 2.3D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.434648 3 C s 43 -6.319109 2 C s
# 16 -3.633733 1 C py 14 3.231325 1 C s
# 216 -3.205906 10 H s 109 -2.973839 4 Cl s
# 196 2.918344 8 H s 186 -2.641693 7 H s
# 112 -1.519317 4 Cl pz 236 1.494147 12 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.188412D-01
# MO Center= -1.9D-02, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -17.553714 3 C s 43 17.218484 2 C s
# 46 9.510034 2 C pz 45 7.328918 2 C py
# 73 5.643233 3 C px 74 5.047032 3 C py
# 216 -4.123837 10 H s 14 -3.073633 1 C s
# 167 2.234490 6 O s 109 -2.115756 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 1.259083D-01
# MO Center= 7.7D-01, -3.0D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.165334 1 C s 226 5.976505 11 H s
# 43 -5.801539 2 C s 73 5.734855 3 C px
# 216 -4.867539 10 H s 72 -4.126801 3 C s
# 186 -3.749694 7 H s 44 -3.696825 2 C px
# 17 2.682253 1 C pz 206 2.550730 9 H s
#
# Vector 49 Occ=0.000000D+00 E= 1.276145D-01
# MO Center= 4.5D-01, 3.7D-02, 4.0D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 5.207472 9 H s 45 5.140069 2 C py
# 46 -4.481837 2 C pz 196 -4.030061 8 H s
# 74 -3.821602 3 C py 109 3.773609 4 Cl s
# 186 -3.706436 7 H s 15 3.325493 1 C px
# 17 -2.489552 1 C pz 226 -2.372043 11 H s
#
# Vector 50 Occ=0.000000D+00 E= 1.386491D-01
# MO Center= 6.2D-02, 5.2D-01, -8.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 34.954914 1 C s 43 -22.872405 2 C s
# 46 10.132358 2 C pz 196 -8.367972 8 H s
# 15 -5.275035 1 C px 45 -3.387665 2 C py
# 167 -3.189967 6 O s 74 3.168828 3 C py
# 17 2.585197 1 C pz 236 2.197636 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.440954D-01
# MO Center= 3.0D-01, -7.3D-01, 8.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.823395 2 C s 72 -31.043890 3 C s
# 206 -7.692468 9 H s 109 7.530834 4 Cl s
# 14 -6.608094 1 C s 226 5.114406 11 H s
# 44 4.764154 2 C px 196 -3.962898 8 H s
# 17 -3.597765 1 C pz 46 3.069048 2 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.493432D-01
# MO Center= 8.7D-01, -6.1D-01, 3.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.565211 3 C s 14 -13.340337 1 C s
# 43 -11.372492 2 C s 186 7.680710 7 H s
# 45 -7.277814 2 C py 75 -6.756719 3 C pz
# 46 -6.354487 2 C pz 216 -6.175745 10 H s
# 226 5.411110 11 H s 17 -5.381167 1 C pz
#
# Vector 53 Occ=0.000000D+00 E= 1.651036D-01
# MO Center= 1.3D-01, -3.6D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -22.030636 2 C s 14 20.906953 1 C s
# 72 -8.311704 3 C s 46 8.164418 2 C pz
# 109 7.294072 4 Cl s 17 5.847019 1 C pz
# 138 4.149678 5 O s 45 -4.034246 2 C py
# 75 3.392160 3 C pz 226 -3.104245 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.733909D-01
# MO Center= 3.1D-01, -1.3D-01, -5.4D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 39.708674 2 C s 14 -18.641258 1 C s
# 72 -12.772480 3 C s 44 5.733936 2 C px
# 75 5.561922 3 C pz 74 5.048775 3 C py
# 196 -4.342567 8 H s 17 -4.231423 1 C pz
# 109 -3.671321 4 Cl s 39 3.590933 2 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.778011D-01
# MO Center= 5.0D-01, -1.5D-01, 3.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.544463 2 C s 109 -15.085527 4 Cl s
# 14 -13.111476 1 C s 74 8.452487 3 C py
# 44 7.368456 2 C px 72 5.671412 3 C s
# 196 -5.542931 8 H s 17 -5.216303 1 C pz
# 16 4.708555 1 C py 111 4.668444 4 Cl py
#
# Vector 56 Occ=0.000000D+00 E= 1.856745D-01
# MO Center= 4.0D-02, -9.8D-01, -7.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.504935 2 C s 14 -16.551569 1 C s
# 72 -12.980772 3 C s 45 7.994377 2 C py
# 186 -4.521106 7 H s 15 4.452805 1 C px
# 17 -4.211945 1 C pz 206 3.654098 9 H s
# 44 2.817806 2 C px 196 2.803728 8 H s
#
# Vector 57 Occ=0.000000D+00 E= 1.999367D-01
# MO Center= -1.2D-01, -4.8D-01, -7.8D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.518044 2 C s 72 -19.255746 3 C s
# 14 -8.255618 1 C s 73 4.676624 3 C px
# 46 4.537370 2 C pz 45 4.505738 2 C py
# 75 4.494983 3 C pz 74 3.398151 3 C py
# 216 -3.113965 10 H s 196 2.911193 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.184974D-01
# MO Center= 1.0D-01, -5.6D-01, -2.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.226653 2 C s 72 -19.467271 3 C s
# 74 7.341776 3 C py 109 -6.674135 4 Cl s
# 45 6.129204 2 C py 46 5.164269 2 C pz
# 75 4.586901 3 C pz 44 3.787210 2 C px
# 10 3.692211 1 C s 73 3.091786 3 C px
#
# Vector 59 Occ=0.000000D+00 E= 2.248214D-01
# MO Center= -3.3D-01, -2.3D-01, -2.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.741310 2 C s 14 -22.725928 1 C s
# 72 -19.337465 3 C s 109 6.378965 4 Cl s
# 39 -5.501852 2 C s 45 5.092334 2 C py
# 46 -4.931747 2 C pz 17 -4.431747 1 C pz
# 15 3.655529 1 C px 75 3.600651 3 C pz
#
# Vector 60 Occ=0.000000D+00 E= 2.281361D-01
# MO Center= -2.7D-01, -6.0D-01, -4.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.604654 1 C s 43 -16.007331 2 C s
# 46 8.655635 2 C pz 72 -7.216427 3 C s
# 17 5.471172 1 C pz 109 -4.978532 4 Cl s
# 45 3.649159 2 C py 74 3.035685 3 C py
# 93 2.651494 4 Cl s 206 2.626445 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.386991D-01
# MO Center= 8.6D-02, -7.0D-01, -6.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.689601 3 C s 43 17.303020 2 C s
# 14 -9.806151 1 C s 46 5.997695 2 C pz
# 10 -5.814198 1 C s 73 5.521521 3 C px
# 39 4.801008 2 C s 226 4.695900 11 H s
# 109 3.402642 4 Cl s 74 3.093178 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.485232D-01
# MO Center= 1.8D-01, -3.6D-01, -8.8D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.846219 1 C s 43 -23.544599 2 C s
# 72 8.445677 3 C s 68 6.070715 3 C s
# 45 -5.020865 2 C py 17 4.497340 1 C pz
# 39 -4.127341 2 C s 46 4.089136 2 C pz
# 15 -3.560059 1 C px 109 2.654139 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 2.569159D-01
# MO Center= -1.9D-01, -7.4D-01, -7.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.760906 3 C s 43 -15.057559 2 C s
# 109 -6.574607 4 Cl s 75 -5.227292 3 C pz
# 45 -3.498213 2 C py 44 -3.344677 2 C px
# 15 2.505780 1 C px 138 2.382112 5 O s
# 196 2.317886 8 H s 186 -2.143191 7 H s
#
# Vector 64 Occ=0.000000D+00 E= 2.676542D-01
# MO Center= -1.4D-01, -9.8D-01, 3.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.703082 3 C s 14 -14.152124 1 C s
# 45 7.385379 2 C py 206 6.898329 9 H s
# 46 -6.092801 2 C pz 109 -5.341119 4 Cl s
# 205 4.363059 9 H s 44 -4.038123 2 C px
# 216 -3.617551 10 H s 235 -3.405498 12 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.693671D-01
# MO Center= 1.5D-01, -2.2D-01, -7.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 33.534254 3 C s 14 -26.929526 1 C s
# 109 -9.987042 4 Cl s 46 -7.419761 2 C pz
# 75 -5.935928 3 C pz 17 -5.644126 1 C pz
# 195 4.490775 8 H s 43 -3.854735 2 C s
# 215 -3.622520 10 H s 10 -3.166914 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.898056D-01
# MO Center= 2.6D-01, -7.5D-01, -1.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 37.223539 3 C s 43 -28.826946 2 C s
# 109 -13.577342 4 Cl s 45 -5.656418 2 C py
# 15 -5.005366 1 C px 75 -4.755541 3 C pz
# 73 -4.503069 3 C px 14 4.368126 1 C s
# 225 -3.646488 11 H s 68 3.426205 3 C s
#
# Vector 67 Occ=0.000000D+00 E= 3.018023D-01
# MO Center= 2.5D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.056026 2 C s 14 -12.218200 1 C s
# 72 -8.191435 3 C s 17 -7.467554 1 C pz
# 44 6.791975 2 C px 196 -5.608618 8 H s
# 186 5.302573 7 H s 74 5.184129 3 C py
# 15 -4.471965 1 C px 46 4.233488 2 C pz
#
# Vector 68 Occ=0.000000D+00 E= 3.160487D-01
# MO Center= 1.8D-03, -7.4D-01, -4.1D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.673328 3 C s 109 -11.290475 4 Cl s
# 43 9.202978 2 C s 45 6.272829 2 C py
# 46 -5.481427 2 C pz 14 -5.076918 1 C s
# 206 4.484665 9 H s 215 -3.625639 10 H s
# 44 3.529962 2 C px 111 3.340378 4 Cl py
#
# Vector 69 Occ=0.000000D+00 E= 3.468356D-01
# MO Center= -3.6D-01, -1.7D+00, -4.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.823762 1 C s 43 -17.091988 2 C s
# 45 9.181902 2 C py 46 8.595417 2 C pz
# 206 6.847129 9 H s 72 -6.075454 3 C s
# 140 -4.574231 5 O py 186 -4.134095 7 H s
# 235 4.109926 12 H s 205 3.674130 9 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.491065D-01
# MO Center= -3.3D-01, -8.6D-01, -4.9D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.100825 2 C s 138 -9.334924 5 O s
# 186 -5.964401 7 H s 109 -5.546684 4 Cl s
# 15 4.684386 1 C px 45 4.548243 2 C py
# 16 -4.301819 1 C py 72 4.193373 3 C s
# 167 -4.165412 6 O s 14 4.070738 1 C s
#
# Vector 71 Occ=0.000000D+00 E= 3.524683D-01
# MO Center= -4.3D-01, -8.4D-01, -1.0D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.769624 2 C s 167 11.425423 6 O s
# 72 -10.845218 3 C s 14 -10.356636 1 C s
# 245 -6.478385 13 H s 138 5.496965 5 O s
# 15 4.605433 1 C px 46 4.410515 2 C pz
# 235 -4.337398 12 H s 10 -3.017778 1 C s
#
# Vector 72 Occ=0.000000D+00 E= 3.725920D-01
# MO Center= -1.0D-01, -4.5D-01, -2.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.511515 2 C s 14 -18.497647 1 C s
# 138 -11.861134 5 O s 45 9.060083 2 C py
# 167 7.348514 6 O s 72 -6.782863 3 C s
# 206 4.949813 9 H s 109 -4.828557 4 Cl s
# 39 4.608973 2 C s 73 -4.375369 3 C px
#
# Vector 73 Occ=0.000000D+00 E= 3.821350D-01
# MO Center= 1.9D-01, 1.2D+00, 5.7D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -9.462314 3 C s 14 9.029763 1 C s
# 39 8.721257 2 C s 43 -5.848118 2 C s
# 46 4.888235 2 C pz 45 -3.097197 2 C py
# 109 2.774480 4 Cl s 35 -2.618418 2 C s
# 44 2.480970 2 C px 196 -2.338786 8 H s
#
# Vector 74 Occ=0.000000D+00 E= 3.975330D-01
# MO Center= 7.6D-02, 4.8D-01, 3.2D-02, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.878622 1 C s 138 -5.853859 5 O s
# 39 5.075758 2 C s 72 4.849589 3 C s
# 109 -4.474341 4 Cl s 196 -3.509164 8 H s
# 15 -3.364865 1 C px 46 2.860353 2 C pz
# 68 -2.772263 3 C s 73 2.779047 3 C px
#
# Vector 75 Occ=0.000000D+00 E= 4.078817D-01
# MO Center= 1.3D-01, 6.4D-01, 3.5D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.458044 1 C s 43 -11.375159 2 C s
# 45 -8.882056 2 C py 196 -5.810940 8 H s
# 15 -5.039015 1 C px 73 -4.967567 3 C px
# 206 -4.985681 9 H s 39 4.706809 2 C s
# 10 4.362842 1 C s 16 3.989793 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.251839D-01
# MO Center= 1.2D-01, 5.9D-01, 5.0D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.440350 2 C s 109 -7.245072 4 Cl s
# 68 4.558603 3 C s 72 4.516053 3 C s
# 14 -3.615275 1 C s 74 3.494400 3 C py
# 138 -3.461331 5 O s 45 2.758724 2 C py
# 215 -2.653402 10 H s 44 2.311281 2 C px
#
# Vector 77 Occ=0.000000D+00 E= 4.364638D-01
# MO Center= 1.7D-01, 5.7D-01, 5.2D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.716497 2 C s 68 -6.742163 3 C s
# 43 -5.706811 2 C s 10 -4.680058 1 C s
# 72 3.888340 3 C s 235 -2.783780 12 H s
# 75 -2.748742 3 C pz 46 -2.442374 2 C pz
# 138 2.309948 5 O s 74 -1.993497 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.518435D-01
# MO Center= 2.2D-01, 1.1D+00, 8.3D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.692177 1 C s 72 -10.181358 3 C s
# 43 -9.187171 2 C s 109 7.797053 4 Cl s
# 68 -4.329357 3 C s 45 -3.162350 2 C py
# 138 2.611111 5 O s 10 2.544577 1 C s
# 167 -2.544398 6 O s 46 2.280517 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.619933D-01
# MO Center= -1.7D-01, 8.9D-01, -1.2D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.672235 3 C s 68 6.397162 3 C s
# 43 -5.320201 2 C s 39 -3.899561 2 C s
# 138 3.410767 5 O s 109 -3.266697 4 Cl s
# 235 -3.210176 12 H s 64 -1.792078 3 C s
# 185 1.712779 7 H s 108 -1.441824 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.652796D-01
# MO Center= 5.5D-03, 1.1D+00, 8.5D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.158422 2 C s 72 -7.398746 3 C s
# 14 -4.202075 1 C s 39 -3.735034 2 C s
# 68 -2.916720 3 C s 10 2.873446 1 C s
# 75 2.803215 3 C pz 73 -2.621892 3 C px
# 226 -2.531422 11 H s 216 2.495338 10 H s
#
# Vector 81 Occ=0.000000D+00 E= 4.774670D-01
# MO Center= 3.0D-01, -4.7D-01, -2.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.880368 1 C s 43 -14.780607 2 C s
# 10 11.927695 1 C s 167 -8.251862 6 O s
# 39 -4.825412 2 C s 68 -4.810190 3 C s
# 196 -4.616390 8 H s 6 -3.585845 1 C s
# 45 -3.380783 2 C py 195 -3.127260 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.983992D-01
# MO Center= 4.8D-01, 5.6D-01, 4.9D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.282407 2 C s 14 -13.372104 1 C s
# 72 -13.189886 3 C s 68 -6.185344 3 C s
# 109 4.670285 4 Cl s 17 -4.085974 1 C pz
# 45 4.006587 2 C py 10 -3.690838 1 C s
# 226 3.616048 11 H s 73 3.381635 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.079601D-01
# MO Center= 4.6D-01, -3.6D-01, 3.4D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.336021 3 C s 43 -16.464932 2 C s
# 39 5.595023 2 C s 68 -5.132518 3 C s
# 45 -4.030304 2 C py 46 -3.297418 2 C pz
# 42 2.665727 2 C pz 11 -2.135505 1 C px
# 226 -2.085369 11 H s 73 -1.956849 3 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.204938D-01
# MO Center= 5.2D-01, -2.1D-01, 3.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.645563 2 C s 14 -16.318124 1 C s
# 72 -13.539065 3 C s 10 -11.056489 1 C s
# 68 -6.037048 3 C s 45 5.052561 2 C py
# 39 4.095771 2 C s 138 -3.911139 5 O s
# 74 3.449393 3 C py 167 3.457252 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.267970D-01
# MO Center= 2.6D-02, -3.1D-01, 4.7D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.927927 2 C s 72 -10.072768 3 C s
# 10 -8.811093 1 C s 14 -7.592707 1 C s
# 235 -4.379940 12 H s 45 4.303566 2 C py
# 138 3.207976 5 O s 225 -2.926030 11 H s
# 75 2.537402 3 C pz 167 2.311242 6 O s
#
# Vector 86 Occ=0.000000D+00 E= 5.392147D-01
# MO Center= 3.6D-01, -3.9D-01, -1.3D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.124109 1 C s 39 4.115024 2 C s
# 93 4.069600 4 Cl s 245 -3.841396 13 H s
# 68 3.501556 3 C s 72 -3.127832 3 C s
# 216 2.985135 10 H s 10 -2.933931 1 C s
# 185 1.877733 7 H s 13 -1.813815 1 C pz
#
# Vector 87 Occ=0.000000D+00 E= 5.481330D-01
# MO Center= 1.9D-01, -2.9D-01, -1.1D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.464299 2 C s 72 -13.770944 3 C s
# 14 -13.189831 1 C s 39 6.941518 2 C s
# 45 6.498220 2 C py 109 -4.143842 4 Cl s
# 68 -3.780370 3 C s 15 2.962735 1 C px
# 74 2.916954 3 C py 138 -2.828387 5 O s
#
# Vector 88 Occ=0.000000D+00 E= 5.536448D-01
# MO Center= 6.4D-02, -3.5D-01, 2.6D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.896008 2 C s 14 7.536616 1 C s
# 43 -7.244418 2 C s 109 7.188724 4 Cl s
# 10 -6.801737 1 C s 72 -4.660815 3 C s
# 138 3.695141 5 O s 42 -3.519758 2 C pz
# 235 -3.488671 12 H s 68 -3.459009 3 C s
#
# Vector 89 Occ=0.000000D+00 E= 5.773130D-01
# MO Center= 2.3D-01, 5.1D-02, -7.9D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.469719 3 C s 68 9.740256 3 C s
# 10 -7.734481 1 C s 109 -7.751475 4 Cl s
# 14 -4.546189 1 C s 215 -3.591054 10 H s
# 225 -3.487299 11 H s 195 3.331624 8 H s
# 235 2.968274 12 H s 75 -2.885670 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.822545D-01
# MO Center= 3.5D-01, -4.7D-01, -1.1D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -11.808087 3 C s 43 10.985256 2 C s
# 39 -7.221199 2 C s 14 -6.063556 1 C s
# 45 4.793789 2 C py 13 4.078974 1 C pz
# 15 3.294332 1 C px 205 3.251423 9 H s
# 40 -3.003585 2 C px 93 3.006531 4 Cl s
#
# Vector 91 Occ=0.000000D+00 E= 5.905534D-01
# MO Center= 1.6D-01, -1.7D-01, 7.2D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -10.875007 3 C s 14 10.408569 1 C s
# 43 -9.931536 2 C s 68 -8.564831 3 C s
# 45 -6.831524 2 C py 93 6.022257 4 Cl s
# 215 5.720320 10 H s 39 5.113570 2 C s
# 46 4.543747 2 C pz 109 3.477804 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.010326D-01
# MO Center= 4.5D-01, -7.0D-01, 3.1D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.828744 1 C s 14 9.273029 1 C s
# 72 8.484718 3 C s 39 -5.824853 2 C s
# 43 -5.622925 2 C s 138 -4.398798 5 O s
# 225 -4.267307 11 H s 185 -4.034128 7 H s
# 109 -3.562430 4 Cl s 245 -3.317752 13 H s
#
# Vector 93 Occ=0.000000D+00 E= 6.184842D-01
# MO Center= 5.0D-02, -4.9D-01, 1.0D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.115623 2 C s 39 10.933886 2 C s
# 72 -10.376798 3 C s 14 -8.544543 1 C s
# 205 -6.404413 9 H s 206 -4.021200 9 H s
# 93 -3.973514 4 Cl s 109 3.501412 4 Cl s
# 138 -2.937344 5 O s 235 -2.932188 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.297264D-01
# MO Center= 3.4D-01, -1.1D-01, -1.7D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.806747 1 C s 43 -9.808306 2 C s
# 68 6.605070 3 C s 46 6.490832 2 C pz
# 93 5.385209 4 Cl s 72 -5.060099 3 C s
# 17 4.262869 1 C pz 109 -4.124358 4 Cl s
# 42 -3.484418 2 C pz 74 3.497284 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.458273D-01
# MO Center= 2.9D-01, -5.2D-01, -2.5D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.769621 3 C s 43 19.362125 2 C s
# 14 -9.666107 1 C s 109 6.521365 4 Cl s
# 39 -4.818341 2 C s 215 3.625358 10 H s
# 44 3.540061 2 C px 167 3.267658 6 O s
# 75 3.239602 3 C pz 134 2.753506 5 O s
#
# Vector 96 Occ=0.000000D+00 E= 6.512597D-01
# MO Center= 2.1D-01, -1.2D-02, -5.8D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.907202 1 C s 43 6.919291 2 C s
# 10 5.625651 1 C s 195 -5.185502 8 H s
# 72 -4.526087 3 C s 39 4.412287 2 C s
# 167 -4.033824 6 O s 68 -3.639381 3 C s
# 205 -2.773237 9 H s 138 -2.723587 5 O s
#
# Vector 97 Occ=0.000000D+00 E= 6.720935D-01
# MO Center= 1.4D-01, 7.9D-02, 2.6D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.441788 1 C s 39 13.563864 2 C s
# 43 -12.827733 2 C s 72 -10.213619 3 C s
# 109 8.720184 4 Cl s 93 -5.059633 4 Cl s
# 138 -4.509631 5 O s 74 -3.863642 3 C py
# 17 3.796190 1 C pz 35 -3.388532 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.895547D-01
# MO Center= 1.5D-01, -5.0D-01, -2.8D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 14.783258 1 C s 167 -8.672256 6 O s
# 68 6.680680 3 C s 138 -5.571524 5 O s
# 43 5.107966 2 C s 72 4.765299 3 C s
# 6 -4.230896 1 C s 14 -4.048271 1 C s
# 40 -3.984536 2 C px 245 3.698106 13 H s
#
# Vector 99 Occ=0.000000D+00 E= 7.023519D-01
# MO Center= 3.4D-02, -3.7D-01, 7.9D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.836909 3 C s 43 -18.132225 2 C s
# 39 15.805541 2 C s 68 -9.401720 3 C s
# 46 -4.538866 2 C pz 138 -4.546355 5 O s
# 109 -4.457874 4 Cl s 35 -4.210754 2 C s
# 75 -3.895643 3 C pz 14 -3.736161 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 7.223839D-01
# MO Center= -6.0D-02, -7.6D-01, -6.4D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.194106 2 C s 14 -7.636834 1 C s
# 10 5.858369 1 C s 72 -4.788031 3 C s
# 17 -2.718458 1 C pz 45 2.574805 2 C py
# 46 -2.436607 2 C pz 163 -2.327044 6 O s
# 167 -2.230024 6 O s 235 -2.061388 12 H s
#
# Vector 101 Occ=0.000000D+00 E= 7.505546D-01
# MO Center= 3.7D-02, 1.4D-01, 6.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -7.233533 2 C s 138 -6.843434 5 O s
# 14 6.743769 1 C s 10 6.613557 1 C s
# 39 5.285688 2 C s 167 -4.515314 6 O s
# 72 4.209429 3 C s 68 2.958355 3 C s
# 235 2.957433 12 H s 69 -2.624980 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.132699D-01
# MO Center= -4.5D-01, -1.4D-01, 2.1D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 11.872650 2 C s 10 -10.228001 1 C s
# 68 -6.068762 3 C s 14 -5.672129 1 C s
# 43 4.689563 2 C s 72 4.112750 3 C s
# 167 3.118845 6 O s 6 2.899626 1 C s
# 35 -2.527356 2 C s 134 -2.040002 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.397447D-01
# MO Center= 1.0D-01, 7.8D-01, 6.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.695815 3 C s 93 8.508720 4 Cl s
# 68 -6.515054 3 C s 43 -6.154963 2 C s
# 138 4.123135 5 O s 45 -3.497775 2 C py
# 92 -3.255182 4 Cl s 41 -2.505175 2 C py
# 107 -2.449373 4 Cl py 109 -2.362997 4 Cl s
#
# Vector 104 Occ=0.000000D+00 E= 8.534468D-01
# MO Center= 8.7D-02, -4.6D-01, -3.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.559838 2 C s 10 -9.736646 1 C s
# 35 -3.645035 2 C s 93 -3.148446 4 Cl s
# 68 -2.657081 3 C s 13 -2.553537 1 C pz
# 40 2.331714 2 C px 6 2.293231 1 C s
# 56 -2.021722 2 C dyy 53 -1.975960 2 C dxx
#
# Vector 105 Occ=0.000000D+00 E= 8.617205D-01
# MO Center= 1.8D-01, -1.0D-01, 8.9D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.847326 3 C s 14 4.353928 1 C s
# 45 -3.990657 2 C py 43 -3.841708 2 C s
# 64 -3.160295 3 C s 41 -2.911311 2 C py
# 10 -2.632070 1 C s 167 -2.585446 6 O s
# 206 -2.242759 9 H s 205 -2.131149 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.015728D-01
# MO Center= 8.7D-02, -7.7D-01, -3.7D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.811962 1 C s 43 -6.538296 2 C s
# 39 -6.067669 2 C s 72 5.004845 3 C s
# 14 3.944750 1 C s 42 3.773447 2 C pz
# 45 -3.526015 2 C py 6 -3.293110 1 C s
# 167 -3.195771 6 O s 13 2.848642 1 C pz
#
# Vector 107 Occ=0.000000D+00 E= 9.218191D-01
# MO Center= -1.1D-01, -3.8D-01, 2.0D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.823371 3 C s 39 -5.439138 2 C s
# 138 4.752241 5 O s 93 -4.051282 4 Cl s
# 45 -3.720956 2 C py 134 -2.965115 5 O s
# 41 -2.813288 2 C py 109 2.700501 4 Cl s
# 206 -2.464039 9 H s 10 2.445227 1 C s
#
# Vector 108 Occ=0.000000D+00 E= 9.364728D-01
# MO Center= 2.9D-01, -4.7D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.445046 2 C s 72 -4.870643 3 C s
# 14 -4.785691 1 C s 93 2.622705 4 Cl s
# 40 -2.477917 2 C px 167 2.484513 6 O s
# 134 -2.037100 5 O s 11 1.895043 1 C px
# 13 1.869368 1 C pz 71 1.730430 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.864465D-01
# MO Center= -2.1D-01, -8.9D-01, -7.2D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.280523 2 C s 72 6.497670 3 C s
# 109 -4.333508 4 Cl s 42 -3.188432 2 C pz
# 138 -2.895190 5 O s 13 -2.821788 1 C pz
# 167 -2.711101 6 O s 10 -2.637935 1 C s
# 14 2.641355 1 C s 41 2.566794 2 C py
#
# Vector 110 Occ=0.000000D+00 E= 1.002299D+00
# MO Center= 3.2D-01, -4.5D-01, -8.8D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.644044 3 C s 10 4.693473 1 C s
# 68 -4.042658 3 C s 134 -3.696739 5 O s
# 12 -3.517396 1 C py 69 2.761191 3 C px
# 43 -2.736210 2 C s 167 -2.557263 6 O s
# 40 -2.426468 2 C px 14 2.303532 1 C s
#
# Vector 111 Occ=0.000000D+00 E= 1.027364D+00
# MO Center= -1.8D-01, -5.3D-01, -1.2D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.323997 2 C s 138 -5.952173 5 O s
# 167 -3.029985 6 O s 14 -3.002808 1 C s
# 40 -2.877946 2 C px 45 2.803522 2 C py
# 109 -2.560499 4 Cl s 72 2.511917 3 C s
# 46 -2.374026 2 C pz 71 -2.011421 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.035488D+00
# MO Center= -4.5D-01, -6.1D-01, -4.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.084533 2 C s 14 -8.515871 1 C s
# 39 5.007924 2 C s 10 -4.621987 1 C s
# 46 -3.692541 2 C pz 93 -3.594655 4 Cl s
# 163 2.851232 6 O s 134 -2.639386 5 O s
# 40 -2.543681 2 C px 135 -2.354201 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.076269D+00
# MO Center= 2.5D-01, -4.4D-01, -1.7D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.554017 2 C s 39 5.178565 2 C s
# 68 -4.815671 3 C s 138 -4.093497 5 O s
# 72 -3.368473 3 C s 93 3.131017 4 Cl s
# 42 -2.766550 2 C pz 11 2.556637 1 C px
# 41 2.545781 2 C py 10 -2.334643 1 C s
#
# Vector 114 Occ=0.000000D+00 E= 1.087517D+00
# MO Center= 1.2D-01, -8.3D-01, -5.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.393407 2 C s 10 3.787150 1 C s
# 72 -3.423527 3 C s 163 3.415017 6 O s
# 138 -3.201817 5 O s 68 -2.787567 3 C s
# 206 -2.647361 9 H s 45 -2.466852 2 C py
# 14 -2.278151 1 C s 244 -2.029023 13 H s
#
# Vector 115 Occ=0.000000D+00 E= 1.094892D+00
# MO Center= 1.7D-01, -7.5D-01, -6.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 23.012131 2 C s 14 -17.987480 1 C s
# 10 -7.488042 1 C s 167 6.830255 6 O s
# 138 -5.934079 5 O s 39 5.766273 2 C s
# 72 -5.112021 3 C s 45 4.909171 2 C py
# 68 -3.767425 3 C s 134 3.271506 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.102625D+00
# MO Center= 2.2D-01, -6.8D-01, -3.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.178364 1 C s 43 -5.530186 2 C s
# 10 4.386457 1 C s 134 3.266752 5 O s
# 46 2.744046 2 C pz 11 -2.067689 1 C px
# 45 -1.855113 2 C py 93 1.845571 4 Cl s
# 196 -1.662312 8 H s 71 -1.460545 3 C pz
#
# Vector 117 Occ=0.000000D+00 E= 1.115432D+00
# MO Center= -6.3D-01, -8.0D-01, 1.1D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.516561 2 C s 14 -8.638665 1 C s
# 138 -8.023129 5 O s 45 3.981824 2 C py
# 10 -3.384623 1 C s 39 2.528656 2 C s
# 109 -2.523816 4 Cl s 134 2.313121 5 O s
# 15 2.059830 1 C px 72 -2.007081 3 C s
#
# Vector 118 Occ=0.000000D+00 E= 1.126149D+00
# MO Center= -1.4D-02, -8.4D-01, -5.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -8.149351 2 C s 10 7.457280 1 C s
# 43 -5.611408 2 C s 68 4.498040 3 C s
# 14 2.670158 1 C s 163 -2.478249 6 O s
# 42 2.157681 2 C pz 134 1.946467 5 O s
# 12 -1.877515 1 C py 35 1.850927 2 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.148833D+00
# MO Center= 2.7D-01, -8.8D-01, -9.6D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -11.055062 2 C s 14 10.250812 1 C s
# 163 8.308943 6 O s 10 -6.117584 1 C s
# 167 -4.569363 6 O s 138 3.127766 5 O s
# 46 2.764900 2 C pz 11 2.505145 1 C px
# 159 -2.090793 6 O s 16 -1.799255 1 C py
#
# Vector 120 Occ=0.000000D+00 E= 1.154718D+00
# MO Center= -2.3D-01, -6.6D-01, 2.4D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.260962 2 C s 39 3.717137 2 C s
# 41 -3.523123 2 C py 10 -3.049830 1 C s
# 68 2.917236 3 C s 205 -2.105133 9 H s
# 71 -2.091152 3 C pz 72 -1.905173 3 C s
# 12 1.734993 1 C py 42 -1.546694 2 C pz
#
# Vector 121 Occ=0.000000D+00 E= 1.177153D+00
# MO Center= -1.4D-01, -1.2D+00, -1.0D+00, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.098996 2 C s 72 -9.130985 3 C s
# 10 -7.881844 1 C s 39 6.124248 2 C s
# 14 -5.605431 1 C s 68 -4.828580 3 C s
# 44 3.986485 2 C px 167 3.687621 6 O s
# 46 3.542672 2 C pz 134 -3.158893 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.192299D+00
# MO Center= -9.0D-02, -6.0D-01, -2.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.475213 2 C s 163 -6.239203 6 O s
# 72 -5.755927 3 C s 14 -5.419085 1 C s
# 45 4.638478 2 C py 134 -3.751898 5 O s
# 167 3.226645 6 O s 68 -3.183275 3 C s
# 15 2.913059 1 C px 41 2.594888 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.219295D+00
# MO Center= 3.8D-01, -4.5D-01, 2.7D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.279373 3 C s 10 4.730548 1 C s
# 138 -4.360684 5 O s 14 4.181391 1 C s
# 43 -3.580193 2 C s 68 3.298063 3 C s
# 40 -2.721436 2 C px 39 -2.466358 2 C s
# 109 -2.400644 4 Cl s 134 2.144203 5 O s
#
# Vector 124 Occ=0.000000D+00 E= 1.221967D+00
# MO Center= 2.7D-01, -6.4D-01, -4.1D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.748702 3 C s 72 6.476025 3 C s
# 134 -6.039539 5 O s 40 -4.613706 2 C px
# 43 -3.091238 2 C s 71 -2.518140 3 C pz
# 64 -2.143703 3 C s 82 -2.081430 3 C dxx
# 12 -2.038041 1 C py 45 -2.015410 2 C py
#
# Vector 125 Occ=0.000000D+00 E= 1.228230D+00
# MO Center= 2.1D-01, -3.3D-01, 1.4D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.050130 1 C s 39 -6.954427 2 C s
# 68 5.007111 3 C s 14 4.849842 1 C s
# 43 -4.598914 2 C s 72 2.917206 3 C s
# 167 -2.773532 6 O s 11 -2.722454 1 C px
# 93 -2.618087 4 Cl s 6 -2.452688 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.262531D+00
# MO Center= -8.2D-02, -6.0D-01, -1.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.256956 3 C s 68 5.740076 3 C s
# 43 -4.913261 2 C s 42 -2.685599 2 C pz
# 134 2.596334 5 O s 109 -2.514200 4 Cl s
# 225 -2.406888 11 H s 11 2.229883 1 C px
# 138 -2.177741 5 O s 93 -1.668650 4 Cl s
#
# Vector 127 Occ=0.000000D+00 E= 1.270283D+00
# MO Center= 3.7D-01, -4.7D-01, 7.4D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.548416 2 C s 68 -5.176411 3 C s
# 39 4.637623 2 C s 134 -4.021187 5 O s
# 14 -3.480986 1 C s 10 2.802757 1 C s
# 40 -2.743322 2 C px 138 -2.612746 5 O s
# 64 2.428550 3 C s 82 2.064813 3 C dxx
#
# Vector 128 Occ=0.000000D+00 E= 1.308349D+00
# MO Center= 2.9D-01, -2.9D-01, -3.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.912771 1 C s 43 -4.371907 2 C s
# 72 2.996236 3 C s 35 -2.610484 2 C s
# 13 2.221885 1 C pz 70 -2.208406 3 C py
# 58 -2.196779 2 C dzz 196 -1.987813 8 H s
# 46 1.907349 2 C pz 64 1.741186 3 C s
#
# Vector 129 Occ=0.000000D+00 E= 1.313801D+00
# MO Center= 2.6D-01, -5.0D-01, -2.8D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.552450 3 C s 43 5.647589 2 C s
# 10 -5.409952 1 C s 71 -4.146472 3 C pz
# 72 -3.910271 3 C s 64 -3.616691 3 C s
# 14 -2.628035 1 C s 85 -2.629644 3 C dyy
# 138 -2.358818 5 O s 39 -2.299293 2 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.322927D+00
# MO Center= 4.3D-01, -3.9D-01, -1.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.550428 1 C s 10 7.903693 1 C s
# 43 -6.584109 2 C s 72 -4.973691 3 C s
# 39 -4.077577 2 C s 41 -3.505318 2 C py
# 13 3.452714 1 C pz 93 3.219114 4 Cl s
# 215 3.211080 10 H s 109 2.813063 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.363636D+00
# MO Center= 2.3D-01, -5.1D-01, 1.8D-03, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.428953 2 C s 68 -5.185043 3 C s
# 134 4.485104 5 O s 43 -4.393348 2 C s
# 13 4.115652 1 C pz 42 3.666943 2 C pz
# 71 3.478036 3 C pz 163 3.216106 6 O s
# 167 3.029200 6 O s 12 2.716857 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.390709D+00
# MO Center= 1.6D-01, -3.2D-01, -1.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.422033 2 C s 68 4.154147 3 C s
# 163 -3.806885 6 O s 72 -3.562158 3 C s
# 10 -3.404961 1 C s 39 2.464888 2 C s
# 195 2.143654 8 H s 69 -2.063009 3 C px
# 12 -2.045044 1 C py 6 1.979382 1 C s
#
# Vector 133 Occ=0.000000D+00 E= 1.400475D+00
# MO Center= 1.6D-01, -5.3D-01, -1.1D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.264300 1 C s 163 4.260144 6 O s
# 134 -4.131711 5 O s 6 -3.894048 1 C s
# 68 3.162201 3 C s 14 3.089772 1 C s
# 45 -2.942198 2 C py 27 -2.744929 1 C dyy
# 29 -2.731081 1 C dzz 43 -2.509505 2 C s
#
# Vector 134 Occ=0.000000D+00 E= 1.413144D+00
# MO Center= -2.4D-02, -8.3D-01, -4.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.973122 1 C s 43 -7.128400 2 C s
# 68 6.118855 3 C s 39 -5.830120 2 C s
# 14 4.807303 1 C s 235 3.283938 12 H s
# 167 -2.992800 6 O s 245 2.975005 13 H s
# 6 -2.736527 1 C s 163 -2.493798 6 O s
#
# Vector 135 Occ=0.000000D+00 E= 1.424590D+00
# MO Center= 5.1D-02, -8.8D-01, -4.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.662970 1 C s 14 9.046153 1 C s
# 72 -5.486858 3 C s 43 -4.512134 2 C s
# 167 -3.427419 6 O s 134 -3.204797 5 O s
# 6 -3.133159 1 C s 109 3.128435 4 Cl s
# 24 -2.541178 1 C dxx 40 -2.531129 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.458256D+00
# MO Center= 3.4D-01, -6.6D-01, 7.4D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.407283 3 C s 10 4.156800 1 C s
# 194 3.593829 8 H s 138 3.058994 5 O s
# 27 -2.548921 1 C dyy 12 -2.436136 1 C py
# 42 2.447515 2 C pz 40 2.363871 2 C px
# 6 -2.349401 1 C s 163 2.355071 6 O s
#
# Vector 137 Occ=0.000000D+00 E= 1.463843D+00
# MO Center= 2.3D-01, -6.3D-01, 1.6D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.513108 2 C s 10 5.479396 1 C s
# 68 -5.177262 3 C s 205 -3.338429 9 H s
# 72 -2.884558 3 C s 64 2.566661 3 C s
# 11 -2.545226 1 C px 206 -2.454371 9 H s
# 45 -2.413035 2 C py 87 2.203604 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 1.468500D+00
# MO Center= -2.1D-01, -5.8D-01, 2.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.616446 3 C s 42 4.262471 2 C pz
# 39 -3.928808 2 C s 43 3.116013 2 C s
# 64 -3.049482 3 C s 134 -3.052565 5 O s
# 235 3.026690 12 H s 138 -2.549995 5 O s
# 82 -2.532124 3 C dxx 35 2.266229 2 C s
#
# Vector 139 Occ=0.000000D+00 E= 1.482078D+00
# MO Center= 2.9D-01, -3.1D-01, 3.2D-03, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.232684 1 C s 72 -4.916697 3 C s
# 39 -4.309107 2 C s 11 3.312537 1 C px
# 46 2.795764 2 C pz 35 2.740034 2 C s
# 41 -2.679699 2 C py 58 2.549776 2 C dzz
# 93 2.495949 4 Cl s 184 -2.433003 7 H s
#
# Vector 140 Occ=0.000000D+00 E= 1.526033D+00
# MO Center= 8.5D-01, -1.7D-01, 4.1D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.748839 3 C s 14 4.068192 1 C s
# 85 -3.511894 3 C dyy 39 -3.411880 2 C s
# 87 -3.277976 3 C dzz 64 -3.018290 3 C s
# 215 -2.887657 10 H s 185 -2.695981 7 H s
# 82 -2.392724 3 C dxx 45 2.124269 2 C py
#
# Vector 141 Occ=0.000000D+00 E= 1.550246D+00
# MO Center= 3.0D-01, -4.3D-01, -2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.586738 3 C s 64 3.882607 3 C s
# 68 -3.760791 3 C s 24 3.494778 1 C dxx
# 184 -3.494284 7 H s 39 -3.382537 2 C s
# 82 3.195641 3 C dxx 43 -2.787431 2 C s
# 6 2.722995 1 C s 14 -2.441682 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.572510D+00
# MO Center= 4.6D-01, -5.9D-01, 2.9D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.814713 3 C s 14 -6.496641 1 C s
# 39 6.402476 2 C s 41 -3.851454 2 C py
# 45 -3.842444 2 C py 205 -3.832390 9 H s
# 109 -2.951643 4 Cl s 215 -2.938137 10 H s
# 64 2.875474 3 C s 214 -2.884086 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.592713D+00
# MO Center= 1.9D-01, -5.5D-01, 6.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.662797 2 C s 14 6.894331 1 C s
# 10 6.553460 1 C s 72 -5.070957 3 C s
# 58 -4.300027 2 C dzz 35 -4.004877 2 C s
# 53 -3.561505 2 C dxx 167 -2.914929 6 O s
# 195 -2.892444 8 H s 205 -2.887318 9 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609826D+00
# MO Center= 1.5D-01, -5.5D-01, 1.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.624735 3 C s 10 10.086107 1 C s
# 43 -9.063935 2 C s 167 -5.024938 6 O s
# 138 -4.531264 5 O s 6 -4.403632 1 C s
# 24 -3.661196 1 C dxx 39 3.076622 2 C s
# 14 2.881066 1 C s 27 -2.853971 1 C dyy
#
# Vector 145 Occ=0.000000D+00 E= 1.623868D+00
# MO Center= -5.6D-02, -4.0D-01, 1.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.532981 2 C s 68 -9.947568 3 C s
# 43 -5.935342 2 C s 35 -5.488441 2 C s
# 10 -5.258758 1 C s 72 4.667200 3 C s
# 56 -4.482367 2 C dyy 53 -4.194555 2 C dxx
# 41 3.975597 2 C py 6 3.056446 1 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.639513D+00
# MO Center= 2.4D-01, -6.0D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.637695 2 C s 10 -16.197324 1 C s
# 35 -7.414656 2 C s 56 -6.422251 2 C dyy
# 14 5.741685 1 C s 6 5.498377 1 C s
# 58 -5.055945 2 C dzz 68 -4.520829 3 C s
# 27 4.443738 1 C dyy 53 -4.019339 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.696239D+00
# MO Center= -7.1D-02, -5.2D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.807074 1 C s 39 -6.763051 2 C s
# 43 3.285310 2 C s 57 -3.231178 2 C dyz
# 204 -3.211557 9 H s 35 2.800055 2 C s
# 41 -2.709153 2 C py 56 2.660338 2 C dyy
# 42 2.520089 2 C pz 134 2.476384 5 O s
#
# Vector 148 Occ=0.000000D+00 E= 1.802629D+00
# MO Center= 1.2D-01, 1.6D+00, 8.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.680130 4 Cl s 72 8.705835 3 C s
# 109 -7.261545 4 Cl s 43 -5.931197 2 C s
# 68 -5.160996 3 C s 122 -5.160211 4 Cl dyy
# 119 -5.034834 4 Cl dxx 124 -5.031978 4 Cl dzz
# 10 3.764971 1 C s 14 2.873395 1 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860394D+00
# MO Center= -4.0D-01, -8.5D-01, -8.7D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.206606 2 C s 14 -6.718974 1 C s
# 39 5.286562 2 C s 68 -3.128761 3 C s
# 72 -2.789501 3 C s 41 2.468790 2 C py
# 57 1.642978 2 C dyz 10 -1.618525 1 C s
# 45 1.603474 2 C py 35 -1.309569 2 C s
#
# Vector 150 Occ=0.000000D+00 E= 1.902917D+00
# MO Center= -4.7D-01, -1.1D+00, -9.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.033937 3 C s 14 2.795050 1 C s
# 39 -2.005849 2 C s 10 1.702733 1 C s
# 6 -1.410740 1 C s 27 -1.408394 1 C dyy
# 134 -1.378533 5 O s 194 1.339282 8 H s
# 138 1.211152 5 O s 152 -1.198451 5 O dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.004337D+00
# MO Center= -2.0D-01, -1.0D+00, -7.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.236408 3 C s 43 -3.719736 2 C s
# 42 2.089982 2 C pz 14 -1.654272 1 C s
# 46 -1.659390 2 C pz 54 1.400803 2 C dxy
# 224 1.204549 11 H s 39 1.019351 2 C s
# 74 -0.968759 3 C py 27 -0.890711 1 C dyy
#
# Vector 152 Occ=0.000000D+00 E= 2.044888D+00
# MO Center= -3.5D-01, -7.9D-01, -6.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.681093 2 C s 10 3.981481 1 C s
# 68 -3.734775 3 C s 72 -3.710848 3 C s
# 55 2.598983 2 C dxz 24 -2.067909 1 C dxx
# 14 -1.990579 1 C s 25 -1.576082 1 C dxy
# 6 -1.466395 1 C s 109 1.442796 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.121666D+00
# MO Center= -8.2D-01, -7.6D-01, -2.5D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.056585 1 C s 72 3.669861 3 C s
# 134 -2.930658 5 O s 39 -2.603993 2 C s
# 54 -2.329493 2 C dxy 35 2.095095 2 C s
# 204 -1.927220 9 H s 135 -1.721723 5 O px
# 41 -1.657177 2 C py 43 1.477597 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.178899D+00
# MO Center= -1.7D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.557683 1 C s 163 -2.202595 6 O s
# 26 1.896429 1 C dxz 68 1.830303 3 C s
# 138 -1.672387 5 O s 167 -1.608998 6 O s
# 55 1.507007 2 C dxz 10 1.444559 1 C s
# 165 -1.365848 6 O py 43 -1.326824 2 C s
#
# Vector 155 Occ=0.000000D+00 E= 2.233406D+00
# MO Center= 1.8D-01, -1.1D+00, -1.5D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.042379 6 O s 10 -4.443050 1 C s
# 43 -4.246581 2 C s 12 2.228402 1 C py
# 28 -2.184603 1 C dyz 134 1.911322 5 O s
# 165 1.867979 6 O py 14 1.767703 1 C s
# 164 1.726131 6 O px 166 1.722459 6 O pz
#
# Vector 156 Occ=0.000000D+00 E= 2.273042D+00
# MO Center= -5.4D-01, -3.0D-01, -1.5D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.648960 2 C s 39 4.295015 2 C s
# 134 -4.184047 5 O s 40 -3.617873 2 C px
# 138 -3.577214 5 O s 163 -3.571908 6 O s
# 135 -2.953140 5 O px 109 -2.686153 4 Cl s
# 68 2.471506 3 C s 45 2.241542 2 C py
#
# Vector 157 Occ=0.000000D+00 E= 2.320935D+00
# MO Center= 4.1D-02, 1.1D+00, 3.9D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 3.484570 6 O s 244 -3.186437 13 H s
# 43 2.824729 2 C s 103 -1.824249 4 Cl px
# 164 -1.799129 6 O px 134 -1.627210 5 O s
# 100 1.618197 4 Cl px 10 1.324462 1 C s
# 250 -1.310900 13 H px 72 -1.303014 3 C s
#
# Vector 158 Occ=0.000000D+00 E= 2.326908D+00
# MO Center= 1.4D-02, -6.0D-01, -1.0D+00, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.000994 6 O s 244 -6.694677 13 H s
# 164 -3.813648 6 O px 250 -2.742326 13 H px
# 134 -2.677296 5 O s 167 -2.221078 6 O s
# 245 1.905249 13 H s 72 1.710861 3 C s
# 168 1.501488 6 O px 68 1.424996 3 C s
#
# Vector 159 Occ=0.000000D+00 E= 2.366179D+00
# MO Center= -7.4D-01, -1.7D-01, -6.7D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 -6.363464 5 O s 234 6.318031 12 H s
# 43 6.082214 2 C s 72 -4.366488 3 C s
# 136 -3.663353 5 O py 14 -2.799164 1 C s
# 241 -2.509012 12 H py 244 2.005611 13 H s
# 164 1.597826 6 O px 39 -1.413672 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.376200D+00
# MO Center= 3.5D-02, 1.5D+00, 8.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.944830 2 C s 39 -3.979742 2 C s
# 72 -3.658851 3 C s 14 -3.396084 1 C s
# 105 -1.930942 4 Cl pz 102 1.630274 4 Cl pz
# 41 -1.329412 2 C py 134 1.329654 5 O s
# 108 1.278911 4 Cl pz 56 1.226823 2 C dyy
#
# Vector 161 Occ=0.000000D+00 E= 2.425907D+00
# MO Center= 1.0D-01, 1.7D+00, 9.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.544974 2 C s 39 4.876890 2 C s
# 14 -4.031338 1 C s 10 -2.710421 1 C s
# 68 -2.691633 3 C s 134 -2.291403 5 O s
# 115 1.836206 4 Cl dxz 72 -1.553384 3 C s
# 121 -1.356966 4 Cl dxz 45 1.343824 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.448486D+00
# MO Center= -1.4D-01, 1.2D+00, 6.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.401202 2 C s 134 4.600959 5 O s
# 68 -3.848464 3 C s 234 -3.762223 12 H s
# 136 2.208768 5 O py 35 -2.059527 2 C s
# 10 -1.749745 1 C s 71 1.593506 3 C pz
# 53 -1.507636 2 C dxx 241 1.474813 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.461123D+00
# MO Center= -7.3D-02, 8.8D-01, 6.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.340114 2 C s 10 -3.150927 1 C s
# 138 -2.857767 5 O s 35 -2.635210 2 C s
# 56 -2.354700 2 C dyy 68 -2.293677 3 C s
# 43 2.118552 2 C s 58 -1.958374 2 C dzz
# 104 1.865160 4 Cl py 72 1.745943 3 C s
#
# Vector 164 Occ=0.000000D+00 E= 2.529477D+00
# MO Center= 1.3D-01, 1.4D+00, 9.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.160602 2 C s 14 -2.230344 1 C s
# 114 -1.449538 4 Cl dxy 138 -1.349599 5 O s
# 120 1.275522 4 Cl dxy 45 1.213784 2 C py
# 40 -1.141363 2 C px 215 -1.142198 10 H s
# 73 1.115857 3 C px 214 0.957843 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.603249D+00
# MO Center= 1.1D-01, 1.4D+00, 8.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.947249 2 C s 138 -2.416287 5 O s
# 10 -2.042979 1 C s 35 -1.946629 2 C s
# 163 1.889972 6 O s 41 1.841354 2 C py
# 68 -1.755930 3 C s 43 1.649966 2 C s
# 56 -1.634916 2 C dyy 123 -1.486811 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.639813D+00
# MO Center= 1.7D-01, -7.5D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.980177 1 C s 43 -4.860139 2 C s
# 10 3.156123 1 C s 93 2.410499 4 Cl s
# 167 -2.311841 6 O s 184 1.996641 7 H s
# 163 1.726391 6 O s 45 -1.694136 2 C py
# 11 -1.592371 1 C px 194 -1.581066 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.689465D+00
# MO Center= -1.3D-01, 7.8D-01, 5.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.250285 4 Cl s 68 -4.903496 3 C s
# 43 -4.786328 2 C s 39 3.387945 2 C s
# 14 2.347258 1 C s 138 2.293643 5 O s
# 134 -1.916413 5 O s 119 -1.712650 4 Cl dxx
# 124 -1.686432 4 Cl dzz 92 -1.533067 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712416D+00
# MO Center= -5.2D-01, -1.9D-01, 6.2D-04, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.749689 2 C s 72 -9.408099 3 C s
# 14 -7.977308 1 C s 39 -5.641677 2 C s
# 45 3.202112 2 C py 134 2.123488 5 O s
# 138 -1.940023 5 O s 93 1.919831 4 Cl s
# 224 -1.671371 11 H s 15 1.533717 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.774857D+00
# MO Center= 5.0D-01, -3.5D-01, 7.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.132060 3 C s 214 3.275695 10 H s
# 204 -2.859373 9 H s 68 -2.736978 3 C s
# 138 -2.162736 5 O s 109 -2.094645 4 Cl s
# 41 -1.659521 2 C py 163 -1.476868 6 O s
# 184 1.461725 7 H s 69 -1.408958 3 C px
#
# Vector 170 Occ=0.000000D+00 E= 2.804258D+00
# MO Center= 1.7D-01, -1.0D-01, 4.8D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.690336 11 H s 69 2.355979 3 C px
# 194 -1.946310 8 H s 14 -1.800482 1 C s
# 214 -1.727994 10 H s 71 -1.620324 3 C pz
# 39 1.602025 2 C s 163 -1.470219 6 O s
# 134 -1.309527 5 O s 244 -1.255716 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.851023D+00
# MO Center= 8.3D-01, -6.0D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.408356 1 C s 184 3.906744 7 H s
# 43 -3.287454 2 C s 68 2.695305 3 C s
# 41 -2.055301 2 C py 11 -2.032473 1 C px
# 10 -1.979614 1 C s 204 -1.418860 9 H s
# 194 1.287904 8 H s 42 -1.225538 2 C pz
#
# Vector 172 Occ=0.000000D+00 E= 2.916483D+00
# MO Center= 7.7D-02, -2.9D-01, -3.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.135307 2 C s 194 -2.363948 8 H s
# 224 -2.371708 11 H s 35 -2.244556 2 C s
# 72 -2.166572 3 C s 184 1.894133 7 H s
# 134 -1.817037 5 O s 244 -1.645426 13 H s
# 12 1.558434 1 C py 56 -1.404576 2 C dyy
#
# Vector 173 Occ=0.000000D+00 E= 3.014355D+00
# MO Center= 2.7D-01, -8.9D-01, 2.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.536045 9 H s 41 3.669759 2 C py
# 14 3.274855 1 C s 134 -2.244939 5 O s
# 43 -1.794001 2 C s 56 -1.427030 2 C dyy
# 72 1.393769 3 C s 203 -1.141696 9 H s
# 184 1.090828 7 H s 214 1.085386 10 H s
#
# Vector 174 Occ=0.000000D+00 E= 3.049289D+00
# MO Center= 4.3D-01, -3.3D-01, 1.3D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.297113 2 C s 194 -3.349699 8 H s
# 14 -3.142238 1 C s 68 -2.967229 3 C s
# 10 2.925458 1 C s 72 -2.751922 3 C s
# 214 2.693801 10 H s 163 -2.304085 6 O s
# 167 2.218275 6 O s 184 -1.995856 7 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.137827D+00
# MO Center= 2.2D-01, -7.3D-01, 1.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.423082 1 C s 204 -3.251557 9 H s
# 224 -3.145232 11 H s 41 -2.623015 2 C py
# 167 -2.424592 6 O s 68 2.407272 3 C s
# 72 -2.292859 3 C s 14 2.219039 1 C s
# 43 1.940186 2 C s 138 -1.794929 5 O s
#
# Vector 176 Occ=0.000000D+00 E= 3.189832D+00
# MO Center= 2.3D-02, -3.9D-01, 5.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.808163 5 O s 43 3.233439 2 C s
# 214 -2.556913 10 H s 138 -2.472550 5 O s
# 10 1.681867 1 C s 69 1.466430 3 C px
# 151 -1.449900 5 O dyy 68 1.345991 3 C s
# 153 -1.283287 5 O dzz 72 -1.268669 3 C s
#
# Vector 177 Occ=0.000000D+00 E= 3.200161D+00
# MO Center= 5.0D-01, -7.5D-01, -7.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.838125 1 C s 163 5.408007 6 O s
# 43 -5.260739 2 C s 39 3.426032 2 C s
# 167 -3.337946 6 O s 68 -2.638357 3 C s
# 177 -1.710591 6 O dxx 194 -1.707536 8 H s
# 180 -1.560769 6 O dyy 182 -1.488198 6 O dzz
#
# Vector 178 Occ=0.000000D+00 E= 3.272563D+00
# MO Center= 3.9D-01, -7.3D-01, -7.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.016896 2 C s 163 -5.304118 6 O s
# 14 -4.876040 1 C s 167 3.223660 6 O s
# 72 -2.856371 3 C s 214 -1.546139 10 H s
# 177 1.452984 6 O dxx 204 -1.452363 9 H s
# 244 1.397070 13 H s 180 1.229732 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.304548D+00
# MO Center= -5.4D-01, -5.2D-01, -3.9D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.890495 5 O s 138 -5.112999 5 O s
# 43 4.433532 2 C s 151 -2.116869 5 O dyy
# 153 -2.034730 5 O dzz 148 -1.973837 5 O dxx
# 184 1.963167 7 H s 10 -1.946587 1 C s
# 163 1.951454 6 O s 14 -1.744278 1 C s
#
# Vector 180 Occ=0.000000D+00 E= 3.349083D+00
# MO Center= 4.6D-01, 5.1D-02, 5.9D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.498835 3 C py 42 2.480636 2 C pz
# 10 2.111299 1 C s 41 1.709281 2 C py
# 66 1.678541 3 C py 134 -1.674314 5 O s
# 104 1.602714 4 Cl py 68 -1.558765 3 C s
# 86 -1.530760 3 C dyz 39 1.467730 2 C s
#
# Vector 181 Occ=0.000000D+00 E= 3.366249D+00
# MO Center= 3.9D-01, -2.3D-01, 4.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.327243 6 O s 68 -3.615373 3 C s
# 10 -3.345328 1 C s 72 -3.084554 3 C s
# 214 -2.689014 10 H s 64 2.264256 3 C s
# 224 -2.105137 11 H s 82 2.079171 3 C dxx
# 194 2.000402 8 H s 138 1.688355 5 O s
#
# Vector 182 Occ=0.000000D+00 E= 3.404896D+00
# MO Center= 3.9D-01, -4.5D-01, -1.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.533478 1 C s 43 -3.036387 2 C s
# 163 2.824560 6 O s 13 2.763805 1 C pz
# 68 -2.610329 3 C s 64 2.232209 3 C s
# 14 2.207641 1 C s 39 -2.211437 2 C s
# 42 2.108523 2 C pz 72 1.883988 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.457888D+00
# MO Center= 3.9D-01, -3.6D-01, 2.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.347614 2 C s 163 -4.535646 6 O s
# 14 -3.588357 1 C s 184 1.737448 7 H s
# 72 -1.725226 3 C s 138 -1.585295 5 O s
# 134 1.529668 5 O s 39 -1.516271 2 C s
# 28 1.326810 1 C dyz 7 -1.199797 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.482144D+00
# MO Center= 1.3D-01, -5.9D-01, 2.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.420698 5 O s 43 -3.435666 2 C s
# 163 3.253675 6 O s 14 2.705235 1 C s
# 40 2.711518 2 C px 135 1.832080 5 O px
# 36 1.747301 2 C px 72 1.635377 3 C s
# 39 -1.608664 2 C s 214 1.516688 10 H s
#
# Vector 185 Occ=0.000000D+00 E= 3.499507D+00
# MO Center= 3.3D-01, -2.3D-01, 7.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.267505 5 O s 39 -1.453667 2 C s
# 163 -1.331623 6 O s 138 -1.311903 5 O s
# 86 1.222960 3 C dyz 84 -1.165083 3 C dxz
# 72 1.123186 3 C s 41 1.036502 2 C py
# 214 1.024966 10 H s 135 1.003317 5 O px
#
# Vector 186 Occ=0.000000D+00 E= 3.512495D+00
# MO Center= 4.3D-01, -3.6D-01, -3.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.144768 2 C s 72 -3.855024 3 C s
# 68 2.685576 3 C s 224 -2.637231 11 H s
# 42 -1.985910 2 C pz 134 -1.689121 5 O s
# 65 -1.629003 3 C px 10 -1.542147 1 C s
# 25 -1.514311 1 C dxy 41 -1.515492 2 C py
#
# Vector 187 Occ=0.000000D+00 E= 3.535041D+00
# MO Center= 3.5D-01, -3.5D-01, 3.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.634995 1 C s 204 2.660118 9 H s
# 72 -2.470533 3 C s 214 2.349507 10 H s
# 134 2.316596 5 O s 35 -1.964616 2 C s
# 138 -1.841318 5 O s 83 1.549992 3 C dxy
# 64 -1.504988 3 C s 69 -1.510394 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563120D+00
# MO Center= 4.2D-01, -5.2D-01, -2.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.271771 1 C s 163 3.111676 6 O s
# 39 -2.847027 2 C s 43 -2.368665 2 C s
# 68 2.321292 3 C s 13 2.174043 1 C pz
# 224 2.143155 11 H s 71 -2.094575 3 C pz
# 194 1.966454 8 H s 184 -1.915912 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.595260D+00
# MO Center= 4.7D-01, -4.1D-01, -1.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.578632 3 C s 194 2.775680 8 H s
# 12 -2.072685 1 C py 39 2.011991 2 C s
# 41 1.875765 2 C py 8 -1.712015 1 C py
# 184 -1.548511 7 H s 109 -1.497655 4 Cl s
# 214 1.501426 10 H s 11 1.437876 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.625095D+00
# MO Center= 3.8D-01, -4.5D-01, -1.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -4.037409 2 C s 10 3.926670 1 C s
# 55 1.976388 2 C dxz 163 -1.969403 6 O s
# 28 1.810698 1 C dyz 35 1.645162 2 C s
# 42 1.568304 2 C pz 41 -1.509886 2 C py
# 83 1.464562 3 C dxy 69 -1.300444 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642486D+00
# MO Center= 2.8D-01, -6.8D-01, -3.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.448879 2 C s 10 6.110853 1 C s
# 43 -4.981246 2 C s 14 3.924187 1 C s
# 6 -3.412896 1 C s 68 3.280536 3 C s
# 194 2.921426 8 H s 167 -2.894821 6 O s
# 57 -2.716285 2 C dyz 214 -2.383614 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.672071D+00
# MO Center= 3.2D-01, -7.2D-01, -5.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.420431 2 C dxz 14 -1.908953 1 C s
# 7 -1.626036 1 C px 40 -1.543270 2 C px
# 13 1.463724 1 C pz 29 1.419865 1 C dzz
# 42 1.386682 2 C pz 72 1.308089 3 C s
# 184 1.244755 7 H s 38 1.084418 2 C pz
#
# Vector 193 Occ=0.000000D+00 E= 3.675178D+00
# MO Center= 2.0D-01, -6.6D-01, -7.2D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.393359 5 O s 43 2.012266 2 C s
# 58 1.690783 2 C dzz 54 -1.647818 2 C dxy
# 26 1.584889 1 C dxz 68 -1.508577 3 C s
# 163 -1.504382 6 O s 24 -1.442945 1 C dxx
# 184 1.418483 7 H s 28 1.236776 1 C dyz
#
# Vector 194 Occ=0.000000D+00 E= 3.684159D+00
# MO Center= 4.1D-01, -4.8D-01, -9.8D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.544674 3 C s 14 2.531155 1 C s
# 57 -1.565611 2 C dyz 72 -1.540965 3 C s
# 224 -1.432804 11 H s 43 -1.277253 2 C s
# 25 1.159692 1 C dxy 71 -1.066399 3 C pz
# 163 1.028956 6 O s 87 1.002883 3 C dzz
#
# Vector 195 Occ=0.000000D+00 E= 3.709482D+00
# MO Center= 1.8D-01, -6.1D-01, 9.0D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.211054 10 H s 57 2.035237 2 C dyz
# 43 1.884395 2 C s 194 1.856638 8 H s
# 54 -1.789472 2 C dxy 84 -1.795652 3 C dxz
# 224 -1.695684 11 H s 65 -1.458639 3 C px
# 28 1.392904 1 C dyz 14 -1.258961 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.740887D+00
# MO Center= 1.6D-01, -5.3D-01, -5.6D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 -3.777736 9 H s 56 3.662177 2 C dyy
# 134 3.558033 5 O s 39 -3.256895 2 C s
# 184 -2.785136 7 H s 35 2.429106 2 C s
# 24 2.018624 1 C dxx 40 1.760841 2 C px
# 68 -1.710196 3 C s 43 -1.619663 2 C s
#
# Vector 197 Occ=0.000000D+00 E= 3.822068D+00
# MO Center= -1.4D-01, -3.9D-01, -7.0D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.696530 2 C s 58 -1.885422 2 C dzz
# 214 1.418898 10 H s 14 1.377761 1 C s
# 83 1.367990 3 C dxy 25 1.360159 1 C dxy
# 65 -1.326463 3 C px 35 -1.302484 2 C s
# 40 -1.248692 2 C px 69 -1.200037 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.862530D+00
# MO Center= -4.9D-01, -1.5D+00, -1.5D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.285889 2 C s 39 3.435202 2 C s
# 14 -3.267161 1 C s 10 -2.062755 1 C s
# 72 1.206919 3 C s 109 -1.206514 4 Cl s
# 42 -1.170593 2 C pz 17 -1.117646 1 C pz
# 54 -0.922644 2 C dxy 248 -0.924863 13 H py
#
# Vector 199 Occ=0.000000D+00 E= 3.885486D+00
# MO Center= -3.0D-01, -2.9D-01, 2.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.438432 1 C s 68 -2.340184 3 C s
# 72 -2.220804 3 C s 43 1.410764 2 C s
# 10 1.319628 1 C s 64 1.270827 3 C s
# 54 -1.260047 2 C dxy 39 1.230986 2 C s
# 57 -1.081626 2 C dyz 46 0.975139 2 C pz
#
# Vector 200 Occ=0.000000D+00 E= 3.909114D+00
# MO Center= 2.2D-01, -3.1D-01, 1.9D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.081445 2 C s 39 2.645548 2 C s
# 72 -2.412561 3 C s 14 -1.896463 1 C s
# 134 -1.772646 5 O s 68 -1.727978 3 C s
# 205 -1.001701 9 H s 58 -0.902508 2 C dzz
# 163 0.792770 6 O s 69 0.775254 3 C px
#
# Vector 201 Occ=0.000000D+00 E= 3.955364D+00
# MO Center= 5.5D-01, -2.3D-01, 1.0D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.682295 2 C s 72 -2.093385 3 C s
# 14 -2.048757 1 C s 39 1.542441 2 C s
# 69 -1.386310 3 C px 138 -1.134838 5 O s
# 41 -1.097017 2 C py 205 -0.989114 9 H s
# 44 0.930337 2 C px 215 0.926143 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.989664D+00
# MO Center= 7.4D-01, -3.2D-01, -5.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.067918 2 C s 72 -2.107787 3 C s
# 39 1.057361 2 C s 163 0.940561 6 O s
# 45 0.851756 2 C py 93 -0.781541 4 Cl s
# 188 0.779474 7 H py 191 -0.777893 7 H py
# 25 0.773570 1 C dxy 195 -0.723627 8 H s
#
# Vector 203 Occ=0.000000D+00 E= 4.026096D+00
# MO Center= 7.3D-01, -5.0D-01, -3.8D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.177033 2 C s 72 -1.337673 3 C s
# 204 -1.198780 9 H s 41 -1.166553 2 C py
# 205 -0.919611 9 H s 14 -0.821149 1 C s
# 163 -0.741082 6 O s 10 0.737299 1 C s
# 12 0.738488 1 C py 13 0.707161 1 C pz
#
# Vector 204 Occ=0.000000D+00 E= 4.044943D+00
# MO Center= -1.3D-01, -5.4D-01, 2.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.033628 2 C s 72 -3.450379 3 C s
# 134 -2.397856 5 O s 40 -2.082907 2 C px
# 10 1.949311 1 C s 14 -1.878314 1 C s
# 41 -1.583754 2 C py 39 -1.418320 2 C s
# 135 -1.168574 5 O px 204 -1.139345 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.077724D+00
# MO Center= 1.7D-01, -7.2D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.928753 3 C s 43 -2.994003 2 C s
# 39 -1.930989 2 C s 10 1.900918 1 C s
# 42 1.718205 2 C pz 11 -1.462758 1 C px
# 109 -1.097428 4 Cl s 184 1.051656 7 H s
# 224 -0.909438 11 H s 138 -0.867611 5 O s
#
# Vector 206 Occ=0.000000D+00 E= 4.103727D+00
# MO Center= 1.2D-01, -5.6D-01, -8.0D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.063560 2 C s 72 -1.822060 3 C s
# 14 -1.779918 1 C s 39 1.644490 2 C s
# 68 -1.408704 3 C s 224 1.020546 11 H s
# 10 -0.956855 1 C s 167 0.952019 6 O s
# 36 -0.875413 2 C px 109 0.790540 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.125848D+00
# MO Center= -3.8D-02, -8.7D-01, -1.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.062315 1 C s 10 1.989103 1 C s
# 72 -1.789045 3 C s 184 1.303112 7 H s
# 12 1.108234 1 C py 204 -1.096597 9 H s
# 194 -1.086977 8 H s 46 1.075815 2 C pz
# 39 -0.988209 2 C s 70 -0.871344 3 C py
#
# Vector 208 Occ=0.000000D+00 E= 4.163209D+00
# MO Center= 4.3D-01, -3.8D-01, 5.0D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.857611 3 C s 39 -2.072910 2 C s
# 71 -1.791935 3 C pz 134 1.595944 5 O s
# 72 -1.347457 3 C s 64 -1.323985 3 C s
# 93 -1.270306 4 Cl s 163 -1.207859 6 O s
# 14 1.162940 1 C s 82 -1.117517 3 C dxx
#
# Vector 209 Occ=0.000000D+00 E= 4.201571D+00
# MO Center= -1.7D-01, -5.9D-01, -2.3D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.653985 1 C s 10 2.132376 1 C s
# 43 -2.037615 2 C s 68 1.758584 3 C s
# 235 1.596815 12 H s 39 -1.586728 2 C s
# 41 -1.490713 2 C py 204 -1.360612 9 H s
# 35 0.941573 2 C s 6 -0.934880 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.205868D+00
# MO Center= 4.5D-01, -6.0D-01, -1.0D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.823386 1 C s 39 -1.964743 2 C s
# 12 -1.686637 1 C py 11 -1.677229 1 C px
# 163 -1.635343 6 O s 68 1.596741 3 C s
# 72 1.413021 3 C s 13 -1.325525 1 C pz
# 42 1.323978 2 C pz 167 -0.927470 6 O s
#
# Vector 211 Occ=0.000000D+00 E= 4.227062D+00
# MO Center= 4.9D-01, -2.7D-01, 6.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.474110 3 C s 68 2.376723 3 C s
# 14 -1.898952 1 C s 39 -1.795006 2 C s
# 10 -1.450798 1 C s 163 1.320383 6 O s
# 204 -1.170197 9 H s 42 1.140655 2 C pz
# 40 1.125359 2 C px 134 1.046280 5 O s
#
# Vector 212 Occ=0.000000D+00 E= 4.248667D+00
# MO Center= -1.7D-01, -1.2D+00, -1.3D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.566753 3 C s 245 1.864469 13 H s
# 163 -1.710145 6 O s 14 -1.696176 1 C s
# 109 -1.493995 4 Cl s 12 -1.320162 1 C py
# 235 1.209031 12 H s 68 1.131895 3 C s
# 41 1.030315 2 C py 177 0.945182 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.289573D+00
# MO Center= -7.4D-01, -8.3D-01, -8.6D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.546159 2 C s 134 3.138440 5 O s
# 14 -2.458769 1 C s 72 -2.022429 3 C s
# 39 -1.894515 2 C s 40 1.471025 2 C px
# 235 -1.327386 12 H s 151 -1.083960 5 O dyy
# 93 -1.072027 4 Cl s 204 -1.015324 9 H s
#
# Vector 214 Occ=0.000000D+00 E= 4.294608D+00
# MO Center= 3.7D-02, -1.4D-02, -6.3D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.228491 2 C s 39 5.154790 2 C s
# 41 3.337307 2 C py 35 -2.468708 2 C s
# 204 2.111766 9 H s 14 -1.984488 1 C s
# 56 -1.938278 2 C dyy 45 1.869825 2 C py
# 72 -1.769860 3 C s 68 -1.637181 3 C s
#
# Vector 215 Occ=0.000000D+00 E= 4.348829D+00
# MO Center= 1.1D-01, -1.1D+00, -3.0D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.742115 3 C s 14 -2.063309 1 C s
# 68 1.707260 3 C s 42 -1.557430 2 C pz
# 184 1.469614 7 H s 39 1.419680 2 C s
# 38 1.069662 2 C pz 6 -0.947735 1 C s
# 235 -0.925112 12 H s 109 -0.907720 4 Cl s
#
# Vector 216 Occ=0.000000D+00 E= 4.576104D+00
# MO Center= 1.6D-01, 1.6D+00, 8.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.878528 4 Cl s 92 6.278834 4 Cl s
# 119 -4.432677 4 Cl dxx 124 -4.414809 4 Cl dzz
# 122 -4.380203 4 Cl dyy 109 -4.009875 4 Cl s
# 91 -3.646782 4 Cl s 113 -3.107878 4 Cl dxx
# 116 -3.101604 4 Cl dyy 118 -3.115014 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.605766D+00
# MO Center= 5.2D-01, -2.9D-01, 3.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.715724 4 Cl s 72 -2.906068 3 C s
# 43 -2.050986 2 C s 68 -2.046033 3 C s
# 92 1.798045 4 Cl s 124 -1.410061 4 Cl dzz
# 119 -1.342688 4 Cl dxx 205 1.341703 9 H s
# 215 1.266831 10 H s 122 -1.215230 4 Cl dyy
#
# Vector 218 Occ=0.000000D+00 E= 4.803404D+00
# MO Center= 6.0D-01, -3.6D-01, 5.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.627818 3 C s 14 -2.279898 1 C s
# 43 -1.538239 2 C s 38 -1.522339 2 C pz
# 109 -1.506050 4 Cl s 42 -1.081029 2 C pz
# 67 -0.949440 3 C pz 215 -0.908807 10 H s
# 6 -0.893744 1 C s 9 -0.861454 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.949450D+00
# MO Center= 1.6D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.050065 2 C s 72 -3.331913 3 C s
# 39 -1.714844 2 C s 14 -1.598496 1 C s
# 205 -1.422373 9 H s 37 1.221772 2 C py
# 68 1.178130 3 C s 206 -1.089437 9 H s
# 109 1.069210 4 Cl s 10 1.029455 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.032971D+00
# MO Center= 4.7D-01, -2.5D-01, 4.0D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.060634 2 C s 10 -0.911721 1 C s
# 65 0.907853 3 C px 184 0.794273 7 H s
# 224 0.767685 11 H s 43 -0.737749 2 C s
# 78 0.643803 3 C dxz 7 -0.634679 1 C px
# 217 0.633161 10 H px 229 -0.630672 11 H pz
#
# Vector 221 Occ=0.000000D+00 E= 5.086028D+00
# MO Center= 4.7D-01, -1.0D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.784390 2 C s 14 -1.169492 1 C s
# 72 -0.933261 3 C s 134 -0.925949 5 O s
# 161 -0.843726 6 O py 162 0.769039 6 O pz
# 17 -0.743287 1 C pz 45 0.720206 2 C py
# 109 -0.718956 4 Cl s 65 -0.697894 3 C px
#
# Vector 222 Occ=0.000000D+00 E= 5.131431D+00
# MO Center= 5.5D-01, -8.9D-01, -8.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 1.140448 8 H s 72 1.127996 3 C s
# 39 1.083560 2 C s 15 0.978157 1 C px
# 44 -0.926101 2 C px 16 -0.911527 1 C py
# 10 -0.898996 1 C s 65 -0.862072 3 C px
# 46 -0.857384 2 C pz 161 0.857637 6 O py
#
# Vector 223 Occ=0.000000D+00 E= 5.190292D+00
# MO Center= -1.1D+00, -7.1D-01, -5.8D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.630200 1 C s 133 -1.545497 5 O pz
# 68 1.528391 3 C s 46 1.460460 2 C pz
# 129 1.173742 5 O pz 137 1.163534 5 O pz
# 42 -1.067300 2 C pz 10 -0.890706 1 C s
# 109 -0.871385 4 Cl s 45 0.808918 2 C py
#
# Vector 224 Occ=0.000000D+00 E= 5.585780D+00
# MO Center= -1.2D+00, -7.2D-01, 4.4D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.636238 2 C s 131 1.544123 5 O px
# 134 -1.482455 5 O s 35 -1.258289 2 C s
# 53 -1.201071 2 C dxx 10 -1.151897 1 C s
# 72 1.081111 3 C s 127 -1.055758 5 O px
# 36 0.960384 2 C px 132 0.919056 5 O py
#
# Vector 225 Occ=0.000000D+00 E= 5.620397D+00
# MO Center= 2.4D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.982103 1 C s 162 1.310885 6 O pz
# 161 1.022407 6 O py 8 0.941506 1 C py
# 158 -0.897961 6 O pz 138 -0.888446 5 O s
# 6 -0.814939 1 C s 57 0.790808 2 C dyz
# 25 -0.781065 1 C dxy 39 -0.779741 2 C s
#
# Vector 226 Occ=0.000000D+00 E= 5.991115D+00
# MO Center= -7.4D-01, -9.9D-01, -9.0D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.890325 2 C s 72 -2.028270 3 C s
# 39 -1.498878 2 C s 132 -1.328794 5 O py
# 160 -1.275432 6 O px 41 -1.204846 2 C py
# 234 1.105365 12 H s 204 -1.049101 9 H s
# 151 -1.039420 5 O dyy 45 0.997935 2 C py
#
# Vector 227 Occ=0.000000D+00 E= 6.013283D+00
# MO Center= -6.1D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.106709 2 C s 160 -1.450784 6 O px
# 244 -1.362566 13 H s 234 -1.281270 12 H s
# 132 1.203260 5 O py 56 -0.983012 2 C dyy
# 177 0.978479 6 O dxx 14 0.857123 1 C s
# 156 0.860611 6 O px 151 0.781870 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.918141D+00
# MO Center= -5.4D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.805213 2 C s 14 -2.140296 1 C s
# 146 1.287217 5 O dyz 10 -1.262660 1 C s
# 172 -1.088307 6 O dxy 173 0.834036 6 O dxz
# 152 -0.806130 5 O dyz 72 -0.788442 3 C s
# 45 0.717788 2 C py 41 0.703713 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.953931D+00
# MO Center= -6.8D-01, -1.1D+00, -9.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.409673 5 O dyz 43 1.274697 2 C s
# 72 -1.219623 3 C s 39 1.134865 2 C s
# 172 1.013337 6 O dxy 152 -0.908756 5 O dyz
# 173 -0.831927 6 O dxz 10 -0.787787 1 C s
# 178 -0.643553 6 O dxy 57 0.535903 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033468D+00
# MO Center= -6.3D-01, -1.2D+00, -9.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.356278 3 C s 144 1.249976 5 O dxz
# 10 -1.189253 1 C s 150 -0.894725 5 O dxz
# 43 -0.676170 2 C s 55 -0.626494 2 C dxz
# 174 -0.597040 6 O dyy 134 -0.590777 5 O s
# 176 0.592049 6 O dzz 143 0.555166 5 O dxy
#
# Vector 231 Occ=0.000000D+00 E= 7.052446D+00
# MO Center= -4.8D-01, -1.2D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.100062 1 C s 144 -1.067456 5 O dxz
# 134 -0.978656 5 O s 14 0.968391 1 C s
# 42 -0.840580 2 C pz 150 0.758880 5 O dxz
# 174 -0.639080 6 O dyy 176 0.640860 6 O dzz
# 173 0.588673 6 O dxz 72 -0.576865 3 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.125541D+00
# MO Center= -1.1D+00, -8.9D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.928057 2 C s 134 1.619984 5 O s
# 143 -1.435017 5 O dxy 234 -1.233888 12 H s
# 43 -1.172657 2 C s 136 1.151483 5 O py
# 10 -1.127884 1 C s 149 1.098481 5 O dxy
# 35 -0.948197 2 C s 54 0.867790 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.175794D+00
# MO Center= -3.6D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 -1.884640 6 O s 14 1.829945 1 C s
# 43 -1.675422 2 C s 173 -1.245224 6 O dxz
# 144 -1.104876 5 O dxz 179 0.962948 6 O dxz
# 244 0.950419 13 H s 164 0.875778 6 O px
# 150 0.856895 5 O dxz 175 0.828399 6 O dyz
#
# Vector 234 Occ=0.000000D+00 E= 7.272119D+00
# MO Center= 1.4D-01, -1.6D+00, -2.0D+00, r^2= 8.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.457951 6 O s 43 -2.042630 2 C s
# 175 -1.558603 6 O dyz 181 1.440425 6 O dyz
# 6 -1.277468 1 C s 244 -1.228632 13 H s
# 166 1.164150 6 O pz 134 1.134072 5 O s
# 14 1.078125 1 C s 10 -1.072530 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299106D+00
# MO Center= -1.2D+00, -8.6D-01, -2.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.367181 5 O s 43 -2.079829 2 C s
# 135 1.406040 5 O px 40 1.298424 2 C px
# 234 -1.287416 12 H s 35 -1.223650 2 C s
# 153 -1.098697 5 O dzz 143 1.058042 5 O dxy
# 138 0.963209 5 O s 149 -0.911132 5 O dxy
#
# Vector 236 Occ=0.000000D+00 E= 7.487383D+00
# MO Center= -1.1D+00, -9.4D-01, -4.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.266045 2 C s 234 -1.692597 12 H s
# 138 -1.680371 5 O s 135 -1.404410 5 O px
# 39 1.335612 2 C s 136 1.268984 5 O py
# 40 -1.112481 2 C px 151 1.050047 5 O dyy
# 10 1.001963 1 C s 145 -0.962353 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.494858D+00
# MO Center= -1.4D-01, -1.4D+00, -1.6D+00, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.447900 2 C s 244 1.870628 13 H s
# 164 1.559164 6 O px 14 -1.485303 1 C s
# 72 -1.227652 3 C s 171 1.002648 6 O dxx
# 45 0.983712 2 C py 177 -0.985532 6 O dxx
# 234 -0.933525 12 H s 163 -0.917713 6 O s
#
# Vector 238 Occ=0.000000D+00 E= 8.756545D+00
# MO Center= 4.8D-01, 6.1D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.040642 3 C s 64 6.013054 3 C s
# 76 -3.128503 3 C dxx 79 -3.122591 3 C dyy
# 81 -3.116362 3 C dzz 82 -2.746467 3 C dxx
# 87 -2.730515 3 C dzz 85 -2.679488 3 C dyy
# 10 -2.128955 1 C s 72 1.868644 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839908D+00
# MO Center= 2.0D-01, -7.3D-01, -2.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.921424 2 C s 10 -6.539899 1 C s
# 35 4.190922 2 C s 68 -3.072056 3 C s
# 6 -2.841155 1 C s 56 -2.738974 2 C dyy
# 53 -2.653453 2 C dxx 47 -2.558123 2 C dxx
# 50 -2.562978 2 C dyy 52 -2.518129 2 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.842634D+00
# MO Center= 4.1D-01, -7.0D-01, -6.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.273234 1 C s 39 6.240377 2 C s
# 6 4.888490 1 C s 43 -4.456560 2 C s
# 14 4.353894 1 C s 35 3.219319 2 C s
# 23 -2.599891 1 C dzz 18 -2.572035 1 C dxx
# 21 -2.575207 1 C dyy 24 -2.386931 1 C dxx
#
# Vector 241 Occ=0.000000D+00 E= 1.434190D+01
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.358741 4 Cl s 92 4.869065 4 Cl s
# 90 -3.142712 4 Cl s 113 -2.637248 4 Cl dxx
# 116 -2.644640 4 Cl dyy 118 -2.636945 4 Cl dzz
# 119 -2.112613 4 Cl dxx 124 -2.113148 4 Cl dzz
# 122 -2.079098 4 Cl dyy 109 -1.635013 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776690D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.703353 6 O s 163 6.210012 6 O s
# 43 -5.234721 2 C s 14 5.072919 1 C s
# 174 -3.307458 6 O dyy 176 -3.305547 6 O dzz
# 171 -3.288459 6 O dxx 167 -3.131874 6 O s
# 182 -2.721558 6 O dzz 180 -2.707815 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781696D+01
# MO Center= -1.4D+00, -7.6D-01, 9.6D-03, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.628621 5 O s 134 6.560872 5 O s
# 43 5.630194 2 C s 138 -3.883203 5 O s
# 142 -3.304764 5 O dxx 147 -3.314157 5 O dzz
# 145 -3.297275 5 O dyy 14 -2.840944 1 C s
# 148 -2.795024 5 O dxx 153 -2.774599 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602092D+01
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.236932 4 Cl px 94 3.211663 4 Cl px
# 100 -2.313280 4 Cl px 103 1.270620 4 Cl px
# 99 -1.162149 4 Cl pz 96 -1.153077 4 Cl pz
# 102 0.830728 4 Cl pz 106 -0.618170 4 Cl px
# 105 -0.457980 4 Cl pz 196 -0.426673 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.615240D+01
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.391862 2 C s 99 -3.263459 4 Cl pz
# 96 -3.241803 4 Cl pz 102 2.354305 4 Cl pz
# 72 -2.077525 3 C s 39 -1.891874 2 C s
# 14 -1.722346 1 C s 105 -1.329151 4 Cl pz
# 97 -1.130523 4 Cl px 94 -1.123081 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.718018D+01
# MO Center= 1.3D-01, 1.8D+00, 9.4D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.536343 4 Cl py 98 3.526199 4 Cl py
# 101 -2.763955 4 Cl py 104 2.027921 4 Cl py
# 39 1.754631 2 C s 68 1.721870 3 C s
# 93 -1.136032 4 Cl s 70 0.909257 3 C py
# 92 0.781055 4 Cl s 134 -0.689020 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504436D+01
# MO Center= 4.2D-01, -3.5D-02, 1.1D+00, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.652113 3 C s 64 5.176833 3 C s
# 39 4.486417 2 C s 60 -4.212150 3 C s
# 43 -3.442147 2 C s 14 2.975434 1 C s
# 85 -2.863463 3 C dyy 87 -2.712023 3 C dzz
# 82 -2.692114 3 C dxx 79 -2.604207 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.551163D+01
# MO Center= 5.0D-01, -6.3D-01, -7.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.399825 1 C s 39 6.695237 2 C s
# 6 4.680786 1 C s 2 -3.868693 1 C s
# 68 -3.657549 3 C s 14 3.601175 1 C s
# 43 -3.215614 2 C s 24 -2.684935 1 C dxx
# 29 -2.675006 1 C dzz 27 -2.492098 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587337D+01
# MO Center= 1.9D-01, -7.1D-01, -1.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.627675 2 C s 10 -7.069942 1 C s
# 68 -3.941535 3 C s 35 3.769632 2 C s
# 31 -3.748857 2 C s 56 -3.012832 2 C dyy
# 53 -2.888829 2 C dxx 58 -2.827994 2 C dzz
# 2 2.420613 1 C s 50 -2.324317 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731154D+01
# MO Center= 1.0D-01, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.961884 6 O s 159 5.152377 6 O s
# 14 4.982697 1 C s 43 -4.640216 2 C s
# 155 -4.188204 6 O s 167 -3.279934 6 O s
# 154 2.612589 6 O s 180 -2.381318 6 O dyy
# 182 -2.389126 6 O dzz 177 -2.360508 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771009D+01
# MO Center= -1.3D+00, -8.2D-01, -1.3D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.216081 2 C s 134 6.475146 5 O s
# 130 5.119843 5 O s 126 -4.219809 5 O s
# 138 -4.232698 5 O s 14 -4.154671 1 C s
# 125 2.619475 5 O s 148 -2.511125 5 O dxx
# 151 -2.467877 5 O dyy 153 -2.473169 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211149D+02
# MO Center= 1.3D-01, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979115 4 Cl s 90 -1.766608 4 Cl s
# 88 -1.555297 4 Cl s 93 1.202130 4 Cl s
# 92 1.088569 4 Cl s 91 0.776400 4 Cl s
# 113 -0.623672 4 Cl dxx 116 -0.625078 4 Cl dyy
# 118 -0.623605 4 Cl dzz 119 -0.469315 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.01438468 y = 0.11703288 z = 0.04629608
#
# moments of inertia (a.u.)
# ------------------
# 1223.307970364642 -54.272474481389 16.605334370297
# -54.272474481389 726.310523186347 -446.919340330185
# 16.605334370297 -446.919340330185 868.514650044821
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.192227 -0.119329 -0.119329 0.430885
# 1 0 1 0 0.099770 -0.513450 -0.513450 1.126670
# 1 0 0 1 0.612056 -0.290794 -0.290794 1.193644
#
# 2 2 0 0 -31.977584 -70.449735 -70.449735 108.921886
# 2 1 1 0 -1.090270 -13.440216 -13.440216 25.790163
# 2 1 0 1 2.842967 4.583811 4.583811 -6.324654
# 2 0 2 0 -36.443609 -192.516043 -192.516043 348.588477
# 2 0 1 1 -3.883380 -114.481349 -114.481349 225.079318
# 2 0 0 2 -34.802358 -164.969480 -164.969480 295.136602
#
# Line search:
# step= 1.00 grad=-4.1D-05 hess= 1.1D-05 energy= -729.302401 mode=downhill
# new step= 1.92 predicted energy= -729.302410
#
# --------
# Step 4
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.65566224 -0.64487119 -1.16406141
# 2 C 6.0000 -0.03648936 -0.81853675 0.18558581
# 3 C 6.0000 0.46833695 0.09786749 1.28557853
# 4 Cl 17.0000 0.12200423 1.85665518 0.93303566
# 5 O 8.0000 -1.45279406 -0.74402056 0.03251033
# 6 O 8.0000 0.21727361 -1.62548434 -2.09087233
# 7 H 1.0000 1.73277389 -0.77514012 -1.04770232
# 8 H 1.0000 0.47995198 0.36391293 -1.55149700
# 9 H 1.0000 0.15320507 -1.83987589 0.52820635
# 10 H 1.0000 1.54373837 0.01788185 1.41339793
# 11 H 1.0000 -0.03492102 -0.11038954 2.22375149
# 12 H 1.0000 -1.69310341 0.18411182 -0.07687267
# 13 H 1.0000 -0.74324969 -1.67699346 -2.02079364
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.2284362031
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.2898130589 1.0910594168 1.3338025225
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 1930.2
# Time prior to 1st pass: 1930.2
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3023903350 -1.04D+03 9.92D-05 1.29D-04 1963.7
# d= 0,ls=0.0,diis 2 -729.3024104868 -2.02D-05 1.61D-05 1.54D-06 1997.2
# d= 0,ls=0.0,diis 3 -729.3024106897 -2.03D-07 8.27D-06 4.44D-07 2030.7
#
#
# Total DFT energy = -729.302410689663
# One electron energy = -1615.728930587594
# Coulomb energy = 641.573791105025
# Exchange-Corr. energy = -64.375707410212
# Nuclear repulsion energy = 309.228436203118
#
# Numeric. integr. density = 57.999968944489
#
# Total iterative time = 100.4s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015592D+02
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915361D+01
# MO Center= -1.5D+00, -7.4D-01, 3.3D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463247 5 O s
# 134 0.037181 5 O s 43 0.033239 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913425D+01
# MO Center= 2.2D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463334 6 O s
# 43 -0.038194 2 C s 14 0.034705 1 C s
# 163 0.034555 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025357D+01
# MO Center= 3.3D-02, -6.9D-01, 3.4D-01, r^2= 3.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.524632 2 C s 31 0.420405 2 C s
# 59 0.210488 3 C s 60 0.168880 3 C s
# 39 0.083282 2 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025322D+01
# MO Center= 4.0D-01, -2.9D-02, 1.1D+00, r^2= 3.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.524580 3 C s 60 0.420607 3 C s
# 30 -0.210588 2 C s 31 -0.168674 2 C s
# 68 0.067326 3 C s 39 -0.031538 2 C s
# 64 0.025272 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023072D+01
# MO Center= 6.6D-01, -6.4D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565284 1 C s 2 0.453004 1 C s
# 10 0.071603 1 C s 6 0.028580 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473332D+00
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237569D+00
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.189085 4 Cl py 98 0.321543 4 Cl py
# 94 -0.234254 4 Cl px 96 -0.229501 4 Cl pz
# 97 -0.063343 4 Cl px 99 -0.062056 4 Cl pz
# 101 0.051071 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228316D+00
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.897727 4 Cl px 96 0.780674 4 Cl pz
# 95 0.327542 4 Cl py 97 0.242675 4 Cl px
# 99 0.211035 4 Cl pz 98 0.088544 4 Cl py
# 100 0.037932 4 Cl px 102 0.032978 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.227898D+00
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.927639 4 Cl pz 94 -0.813531 4 Cl px
# 99 0.250759 4 Cl pz 97 -0.219912 4 Cl px
# 102 0.039157 4 Cl pz 100 -0.034345 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057782D+00
# MO Center= -9.5D-01, -7.5D-01, -2.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.450930 5 O s 134 0.298200 5 O s
# 159 0.198682 6 O s 35 0.159841 2 C s
# 126 -0.152731 5 O s 163 0.129189 6 O s
# 125 -0.099080 5 O s 6 0.091185 1 C s
# 233 0.080047 12 H s 155 -0.067610 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026276D+00
# MO Center= -1.2D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.471337 6 O s 163 0.304322 6 O s
# 130 -0.228361 5 O s 155 -0.158527 6 O s
# 134 -0.152153 5 O s 6 0.124654 1 C s
# 43 -0.104714 2 C s 154 -0.102791 6 O s
# 243 0.083397 13 H s 126 0.076914 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.720516D-01
# MO Center= 2.1D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.555088 4 Cl s 91 -0.310854 4 Cl s
# 64 0.271188 3 C s 93 0.210240 4 Cl s
# 90 -0.172304 4 Cl s 130 -0.101054 5 O s
# 60 -0.095165 3 C s 109 0.094292 4 Cl s
# 35 0.088780 2 C s 89 0.084393 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754773D-01
# MO Center= 1.4D-01, -1.6D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.345232 4 Cl s 35 -0.306841 2 C s
# 6 -0.209516 1 C s 91 -0.192010 4 Cl s
# 64 -0.167422 3 C s 43 0.146088 2 C s
# 93 0.144229 4 Cl s 130 0.136309 5 O s
# 159 0.111306 6 O s 31 0.108502 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.940485D-01
# MO Center= 4.4D-01, -2.6D-01, -8.7D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.319215 1 C s 64 -0.290428 3 C s
# 92 0.231450 4 Cl s 91 -0.130112 4 Cl s
# 159 -0.127878 6 O s 93 0.121241 4 Cl s
# 68 -0.112444 3 C s 2 -0.110398 1 C s
# 38 -0.110195 2 C pz 60 0.099452 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.286385D-01
# MO Center= -1.6D-01, -5.0D-01, 1.6D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.251019 2 C s 64 -0.208602 3 C s
# 43 -0.181439 2 C s 6 -0.167451 1 C s
# 92 0.159142 4 Cl s 131 0.140595 5 O px
# 132 -0.127986 5 O py 234 -0.101612 12 H s
# 93 0.100178 4 Cl s 127 0.095522 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.405718D-01
# MO Center= -4.8D-02, -8.6D-01, -7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.204643 6 O px 156 0.141543 6 O px
# 43 0.134486 2 C s 164 0.132132 6 O px
# 244 -0.129427 13 H s 132 -0.125473 5 O py
# 9 -0.117633 1 C pz 37 -0.110157 2 C py
# 8 -0.108386 1 C py 67 0.107594 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.107826D-01
# MO Center= -1.1D-01, -5.2D-01, -1.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.171691 5 O px 36 0.156528 2 C px
# 135 -0.132509 5 O px 127 -0.116717 5 O px
# 8 -0.112632 1 C py 194 -0.108851 8 H s
# 32 0.106935 2 C px 234 0.103766 12 H s
# 132 0.102032 5 O py 204 0.102099 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.021712D-01
# MO Center= 1.3D-01, -2.9D-01, 5.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.199801 3 C px 214 0.160290 10 H s
# 61 0.142014 3 C px 38 -0.129875 2 C pz
# 69 0.121170 3 C px 132 -0.121686 5 O py
# 134 0.121504 5 O s 213 0.119051 10 H s
# 37 -0.111173 2 C py 14 -0.107712 1 C s
#
# Vector 20 Occ=2.000000D+00 E=-4.616378D-01
# MO Center= 2.3D-01, -4.2D-01, -4.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.151998 1 C py 104 0.148599 4 Cl py
# 160 -0.137835 6 O px 7 0.116169 1 C px
# 162 -0.115071 6 O pz 4 0.105011 1 C py
# 194 0.104529 8 H s 67 0.098039 3 C pz
# 244 0.096970 13 H s 95 -0.096315 4 Cl py
#
# Vector 21 Occ=2.000000D+00 E=-4.599080D-01
# MO Center= 1.5D-01, -3.6D-01, 3.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.164406 3 C pz 224 0.153859 11 H s
# 65 -0.122638 3 C px 162 0.118606 6 O pz
# 223 0.116249 11 H s 63 0.114379 3 C pz
# 71 0.113482 3 C pz 7 -0.107608 1 C px
# 166 0.098955 6 O pz 38 -0.096565 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.368834D-01
# MO Center= 5.5D-01, -1.9D-01, -4.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.223058 4 Cl py 161 0.171407 6 O py
# 7 -0.157804 1 C px 184 -0.148665 7 H s
# 95 -0.145795 4 Cl py 66 -0.135990 3 C py
# 165 0.135491 6 O py 9 -0.131609 1 C pz
# 93 0.127233 4 Cl s 157 0.116388 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.043932D-01
# MO Center= -1.8D-01, -1.1D-01, 2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.271472 4 Cl py 131 0.193148 5 O px
# 95 -0.176181 4 Cl py 135 0.158512 5 O px
# 101 0.131502 4 Cl py 127 0.131357 5 O px
# 107 0.127172 4 Cl py 93 0.116763 4 Cl s
# 161 -0.110375 6 O py 66 -0.105570 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.677211D-01
# MO Center= -2.5D-01, -6.9D-01, -2.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.275573 2 C s 72 -0.215478 3 C s
# 132 0.177640 5 O py 162 -0.174260 6 O pz
# 204 0.163143 9 H s 37 -0.159098 2 C py
# 166 -0.153622 6 O pz 136 0.142873 5 O py
# 134 -0.142098 5 O s 105 0.127683 4 Cl pz
#
# Vector 25 Occ=2.000000D+00 E=-3.544950D-01
# MO Center= -2.0D-01, -1.0D+00, -9.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.180062 5 O pz 160 -0.179989 6 O px
# 163 -0.178256 6 O s 137 0.164993 5 O pz
# 162 0.160327 6 O pz 132 0.138031 5 O py
# 164 -0.137882 6 O px 166 0.137066 6 O pz
# 156 -0.126592 6 O px 159 -0.127013 6 O s
#
# Vector 26 Occ=2.000000D+00 E=-3.277882D-01
# MO Center= -1.9D-02, 1.2D+00, 6.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 105 0.407153 4 Cl pz 43 0.397894 2 C s
# 108 0.282982 4 Cl pz 96 -0.253564 4 Cl pz
# 103 0.225312 4 Cl px 102 0.191980 4 Cl pz
# 72 -0.190273 3 C s 106 0.158432 4 Cl px
# 104 0.149707 4 Cl py 94 -0.139559 4 Cl px
#
# Vector 27 Occ=2.000000D+00 E=-3.207116D-01
# MO Center= 1.5D-01, 1.3D+00, 7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.425829 4 Cl px 106 0.294731 4 Cl px
# 105 -0.279265 4 Cl pz 94 -0.264444 4 Cl px
# 100 0.200534 4 Cl px 108 -0.195628 4 Cl pz
# 96 0.173917 4 Cl pz 102 -0.132110 4 Cl pz
# 196 0.108958 8 H s 43 -0.106919 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.140718D-01
# MO Center= -4.7D-01, -4.4D-01, -2.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.300922 5 O pz 137 0.291719 5 O pz
# 129 0.208266 5 O pz 103 -0.201726 4 Cl px
# 72 0.195317 3 C s 43 -0.157098 2 C s
# 161 -0.156734 6 O py 106 -0.142472 4 Cl px
# 165 -0.136250 6 O py 94 0.124810 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.811147D-01
# MO Center= 7.9D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.288258 2 C s 162 0.247662 6 O pz
# 166 0.243319 6 O pz 161 -0.229196 6 O py
# 165 -0.214130 6 O py 14 -0.209519 1 C s
# 158 0.171514 6 O pz 105 0.161435 4 Cl pz
# 157 -0.157892 6 O py 133 -0.138422 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.836355D-02
# MO Center= 2.5D-01, 6.8D-01, 1.0D+00, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.855083 3 C s 109 -2.217308 4 Cl s
# 43 -1.192616 2 C s 74 1.107852 3 C py
# 111 0.886946 4 Cl py 216 -0.790151 10 H s
# 196 0.627099 8 H s 68 0.561093 3 C s
# 45 -0.541157 2 C py 226 -0.490274 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.599341D-02
# MO Center= 2.6D-01, -2.2D-01, 7.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.275446 1 C s 72 3.180284 3 C s
# 43 -1.465712 2 C s 226 -1.187138 11 H s
# 206 -0.949611 9 H s 216 -0.915413 10 H s
# 45 -0.786186 2 C py 196 -0.682774 8 H s
# 186 -0.537063 7 H s 236 -0.498020 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.155710D-03
# MO Center= -3.4D-01, -2.8D-02, -4.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.667685 10 H s 72 1.209767 3 C s
# 109 -1.111252 4 Cl s 73 -1.102688 3 C px
# 246 -0.965905 13 H s 46 -0.956582 2 C pz
# 236 -0.924964 12 H s 186 0.701418 7 H s
# 14 -0.642102 1 C s 111 0.628057 4 Cl py
#
# Vector 33 Occ=0.000000D+00 E= 1.138834D-02
# MO Center= 2.5D-01, -7.1D-01, 3.8D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.722368 1 C s 226 2.464874 11 H s
# 43 -2.238002 2 C s 206 -1.651430 9 H s
# 186 -1.595102 7 H s 45 -1.490632 2 C py
# 72 -1.147378 3 C s 73 0.937487 3 C px
# 236 0.848169 12 H s 75 -0.755619 3 C pz
#
# Vector 34 Occ=0.000000D+00 E= 1.314809D-02
# MO Center= 5.0D-01, -1.1D+00, 2.6D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.630607 9 H s 43 -2.377708 2 C s
# 45 2.026938 2 C py 14 1.610030 1 C s
# 186 -1.327033 7 H s 216 -1.332239 10 H s
# 196 -1.103591 8 H s 226 1.044500 11 H s
# 73 0.840540 3 C px 205 0.739236 9 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.518989D-02
# MO Center= 2.4D-01, 5.2D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.460963 1 C s 43 -7.925412 2 C s
# 196 -4.021158 8 H s 226 -3.402649 11 H s
# 216 2.966463 10 H s 72 2.047144 3 C s
# 45 -1.948945 2 C py 73 -1.864498 3 C px
# 236 1.597368 12 H s 15 -1.386422 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.782625D-02
# MO Center= 6.7D-01, -4.1D-01, 4.4D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.353879 2 C s 72 -11.462602 3 C s
# 216 3.239410 10 H s 186 -2.743183 7 H s
# 75 2.561411 3 C pz 45 1.971837 2 C py
# 246 1.740383 13 H s 15 1.514233 1 C px
# 109 1.267800 4 Cl s 14 -1.197324 1 C s
#
# Vector 37 Occ=0.000000D+00 E= 4.745278D-02
# MO Center= 8.0D-01, -1.2D-01, -2.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 3.905847 7 H s 206 -3.886397 9 H s
# 196 -3.476918 8 H s 226 3.118939 11 H s
# 43 3.067784 2 C s 45 -2.743036 2 C py
# 14 -2.183916 1 C s 75 -1.548561 3 C pz
# 16 1.408685 1 C py 17 -1.333599 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.409301D-02
# MO Center= 5.5D-01, -3.3D-01, 2.0D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.646139 3 C s 43 -8.559712 2 C s
# 44 -2.666850 2 C px 75 -2.470342 3 C pz
# 186 -2.209542 7 H s 109 -2.143455 4 Cl s
# 15 1.971342 1 C px 45 -1.905724 2 C py
# 196 1.643773 8 H s 73 -1.496799 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.064176D-02
# MO Center= 1.9D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.879206 3 C s 109 -4.266108 4 Cl s
# 43 -3.003963 2 C s 111 2.357802 4 Cl py
# 74 2.329118 3 C py 44 1.576392 2 C px
# 14 1.473806 1 C s 196 -1.437834 8 H s
# 226 -1.425825 11 H s 73 -1.348845 3 C px
#
# Vector 40 Occ=0.000000D+00 E= 8.094242D-02
# MO Center= 3.0D-01, -2.8D-01, 7.9D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.468249 2 C s 14 -9.165843 1 C s
# 72 -7.356943 3 C s 45 5.256799 2 C py
# 206 3.544700 9 H s 75 2.873826 3 C pz
# 17 -2.633989 1 C pz 138 -2.561997 5 O s
# 73 2.320888 3 C px 15 2.017913 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.040590D-02
# MO Center= -1.0D-01, 4.0D-01, -2.0D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.599884 1 C s 43 -3.747390 2 C s
# 15 -3.328274 1 C px 17 3.172404 1 C pz
# 167 -2.275237 6 O s 46 2.145213 2 C pz
# 72 -1.908058 3 C s 206 -1.715250 9 H s
# 138 -1.680997 5 O s 75 1.604632 3 C pz
#
# Vector 42 Occ=0.000000D+00 E= 9.513780D-02
# MO Center= -1.5D-01, -4.3D-01, -1.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.626985 2 C s 72 -8.802930 3 C s
# 14 -8.691302 1 C s 75 4.387843 3 C pz
# 16 2.935565 1 C py 186 2.571846 7 H s
# 167 2.422242 6 O s 216 -2.252462 10 H s
# 44 2.195080 2 C px 109 2.170689 4 Cl s
#
# Vector 43 Occ=0.000000D+00 E= 9.999226D-02
# MO Center= 2.8D-01, -4.1D-01, 4.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.335371 1 C s 206 -4.604768 9 H s
# 186 4.434578 7 H s 216 -3.009014 10 H s
# 43 2.837007 2 C s 109 2.654781 4 Cl s
# 72 -2.636396 3 C s 15 -2.613350 1 C px
# 75 2.480871 3 C pz 17 2.460709 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.087779D-01
# MO Center= 8.6D-01, -2.1D-01, 7.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.399371 3 C s 43 3.612787 2 C s
# 45 -3.553160 2 C py 206 -3.452281 9 H s
# 186 -2.957913 7 H s 15 2.859546 1 C px
# 14 -2.677933 1 C s 226 -2.137571 11 H s
# 46 -2.048541 2 C pz 216 -1.927708 10 H s
#
# Vector 45 Occ=0.000000D+00 E= 1.115303D-01
# MO Center= -6.9D-01, 1.1D+00, 2.6D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.599458 2 C s 72 -7.498961 3 C s
# 44 2.802563 2 C px 236 2.714232 12 H s
# 14 -2.212376 1 C s 206 -1.787457 9 H s
# 110 1.749539 4 Cl px 112 1.552802 4 Cl pz
# 109 0.949979 4 Cl s 75 0.741346 3 C pz
#
# Vector 46 Occ=0.000000D+00 E= 1.166235D-01
# MO Center= 8.5D-01, 2.2D-01, 4.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.365652 3 C s 43 -6.196692 2 C s
# 16 -3.612539 1 C py 14 3.238009 1 C s
# 216 -3.180682 10 H s 109 -2.955127 4 Cl s
# 196 2.905551 8 H s 186 -2.616042 7 H s
# 236 1.525953 12 H s 112 -1.506058 4 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 1.189186D-01
# MO Center= -2.5D-02, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -17.714419 3 C s 43 17.487538 2 C s
# 46 9.485256 2 C pz 45 7.393715 2 C py
# 73 5.597638 3 C px 74 5.051145 3 C py
# 216 -4.099394 10 H s 14 -3.228022 1 C s
# 167 2.239285 6 O s 109 -2.105559 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 1.259342D-01
# MO Center= 7.9D-01, -3.2D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.238288 1 C s 226 5.982205 11 H s
# 43 -5.746913 2 C s 73 5.760222 3 C px
# 216 -4.899908 10 H s 72 -4.303441 3 C s
# 186 -3.797012 7 H s 44 -3.674610 2 C px
# 17 2.657195 1 C pz 206 2.628471 9 H s
#
# Vector 49 Occ=0.000000D+00 E= 1.276601D-01
# MO Center= 4.4D-01, 4.7D-02, 4.2D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 5.164638 9 H s 45 5.029849 2 C py
# 46 -4.512884 2 C pz 196 -4.099685 8 H s
# 74 -3.820232 3 C py 109 3.753902 4 Cl s
# 186 -3.683382 7 H s 15 3.309340 1 C px
# 17 -2.533618 1 C pz 226 -2.474692 11 H s
#
# Vector 50 Occ=0.000000D+00 E= 1.385840D-01
# MO Center= 5.2D-02, 5.1D-01, -8.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 34.742318 1 C s 43 -22.841870 2 C s
# 46 10.140287 2 C pz 196 -8.375927 8 H s
# 15 -5.313279 1 C px 45 -3.392619 2 C py
# 74 3.216856 3 C py 167 -3.163306 6 O s
# 17 2.524190 1 C pz 236 2.208761 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441172D-01
# MO Center= 3.2D-01, -7.3D-01, 8.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.875549 2 C s 72 -31.318912 3 C s
# 206 -7.668840 9 H s 109 7.510623 4 Cl s
# 14 -6.278630 1 C s 226 5.001895 11 H s
# 44 4.714309 2 C px 196 -3.916104 8 H s
# 17 -3.507081 1 C pz 46 3.152765 2 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.494059D-01
# MO Center= 8.6D-01, -6.1D-01, 3.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.002725 3 C s 14 -13.985545 1 C s
# 43 -10.338026 2 C s 186 7.647413 7 H s
# 45 -7.267971 2 C py 75 -6.730151 3 C pz
# 46 -6.438691 2 C pz 216 -6.145611 10 H s
# 17 -5.522277 1 C pz 226 5.532782 11 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.649718D-01
# MO Center= 1.3D-01, -3.7D-01, -2.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -21.778133 2 C s 14 20.697509 1 C s
# 72 -8.391208 3 C s 46 8.141010 2 C pz
# 109 7.322283 4 Cl s 17 5.815978 1 C pz
# 138 4.154926 5 O s 45 -4.003745 2 C py
# 75 3.397921 3 C pz 226 -3.066802 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.737399D-01
# MO Center= 3.2D-01, -1.3D-01, -6.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 39.663636 2 C s 14 -18.709042 1 C s
# 72 -12.600604 3 C s 44 5.789477 2 C px
# 75 5.580655 3 C pz 74 5.091088 3 C py
# 196 -4.396682 8 H s 17 -4.249654 1 C pz
# 109 -3.751283 4 Cl s 39 3.584729 2 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.776897D-01
# MO Center= 4.9D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.199347 2 C s 109 -15.038567 4 Cl s
# 14 -13.106466 1 C s 74 8.374304 3 C py
# 44 7.332756 2 C px 72 5.869158 3 C s
# 196 -5.458698 8 H s 17 -5.218679 1 C pz
# 16 4.665825 1 C py 111 4.649724 4 Cl py
#
# Vector 56 Occ=0.000000D+00 E= 1.852829D-01
# MO Center= 3.0D-02, -9.8D-01, -7.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.813192 2 C s 14 -16.616916 1 C s
# 72 -13.275729 3 C s 45 8.024416 2 C py
# 186 -4.546735 7 H s 15 4.506884 1 C px
# 17 -4.185329 1 C pz 206 3.640009 9 H s
# 44 2.819486 2 C px 196 2.832448 8 H s
#
# Vector 57 Occ=0.000000D+00 E= 2.000502D-01
# MO Center= -1.2D-01, -4.8D-01, -7.1D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.395929 2 C s 72 -19.233843 3 C s
# 14 -8.104268 1 C s 73 4.685670 3 C px
# 46 4.514968 2 C pz 45 4.484969 2 C py
# 75 4.494741 3 C pz 74 3.386317 3 C py
# 216 -3.110134 10 H s 196 2.914750 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.183370D-01
# MO Center= 1.2D-01, -5.4D-01, -2.5D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.702177 2 C s 72 -19.477297 3 C s
# 74 7.344175 3 C py 109 -6.721018 4 Cl s
# 45 6.241906 2 C py 46 4.983560 2 C pz
# 75 4.596282 3 C pz 44 3.816881 2 C px
# 10 3.673299 1 C s 73 3.054684 3 C px
#
# Vector 59 Occ=0.000000D+00 E= 2.246343D-01
# MO Center= -3.2D-01, -2.3D-01, -2.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.702441 2 C s 14 -23.447195 1 C s
# 72 -18.596756 3 C s 109 6.734354 4 Cl s
# 39 -5.388351 2 C s 46 -5.387994 2 C pz
# 45 4.785636 2 C py 17 -4.628835 1 C pz
# 15 3.648620 1 C px 75 3.390006 3 C pz
#
# Vector 60 Occ=0.000000D+00 E= 2.280213D-01
# MO Center= -2.8D-01, -6.2D-01, -4.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.626282 1 C s 43 -15.075503 2 C s
# 46 8.383958 2 C pz 72 -7.759480 3 C s
# 17 5.299868 1 C pz 109 -4.653615 4 Cl s
# 45 3.766529 2 C py 74 2.936171 3 C py
# 75 2.692283 3 C pz 206 2.670347 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.386748D-01
# MO Center= 8.1D-02, -7.0D-01, -5.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.679665 3 C s 43 17.235957 2 C s
# 14 -9.703136 1 C s 46 5.998499 2 C pz
# 10 -5.773640 1 C s 73 5.578311 3 C px
# 39 4.731796 2 C s 226 4.717615 11 H s
# 109 3.411010 4 Cl s 74 3.084952 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.483842D-01
# MO Center= 1.8D-01, -3.7D-01, -7.8D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -23.790898 2 C s 14 23.596267 1 C s
# 72 9.137401 3 C s 68 6.069642 3 C s
# 45 -5.181250 2 C py 17 4.432625 1 C pz
# 39 -4.111706 2 C s 46 3.988704 2 C pz
# 15 -3.531608 1 C px 206 -2.616771 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 2.566260D-01
# MO Center= -1.9D-01, -7.3D-01, -7.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.963771 3 C s 43 -14.956678 2 C s
# 109 -6.652433 4 Cl s 75 -5.291067 3 C pz
# 45 -3.501031 2 C py 44 -3.326579 2 C px
# 15 2.488139 1 C px 138 2.288422 5 O s
# 196 2.297448 8 H s 195 2.142117 8 H s
#
# Vector 64 Occ=0.000000D+00 E= 2.676198D-01
# MO Center= -1.1D-01, -9.7D-01, 4.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.934000 3 C s 14 -14.706127 1 C s
# 45 7.249461 2 C py 206 6.925605 9 H s
# 46 -6.255856 2 C pz 109 -5.707786 4 Cl s
# 205 4.353420 9 H s 44 -4.019791 2 C px
# 216 -3.714428 10 H s 235 -3.343440 12 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.693943D-01
# MO Center= 1.3D-01, -2.2D-01, -7.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 32.824919 3 C s 14 -26.970802 1 C s
# 109 -9.870913 4 Cl s 46 -7.293745 2 C pz
# 75 -5.880063 3 C pz 17 -5.642983 1 C pz
# 195 4.527549 8 H s 215 -3.539858 10 H s
# 43 -3.335433 2 C s 10 -3.137582 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.900708D-01
# MO Center= 2.6D-01, -7.6D-01, -1.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.941450 3 C s 43 -28.090085 2 C s
# 109 -13.621667 4 Cl s 45 -5.607078 2 C py
# 15 -5.032369 1 C px 75 -4.690784 3 C pz
# 73 -4.527646 3 C px 14 4.086274 1 C s
# 225 -3.663761 11 H s 186 3.440799 7 H s
#
# Vector 67 Occ=0.000000D+00 E= 3.017041D-01
# MO Center= 2.5D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.391448 2 C s 14 -12.258749 1 C s
# 72 -8.749438 3 C s 17 -7.485663 1 C pz
# 44 6.787397 2 C px 196 -5.541449 8 H s
# 186 5.240151 7 H s 74 5.188611 3 C py
# 15 -4.377214 1 C px 46 4.324054 2 C pz
#
# Vector 68 Occ=0.000000D+00 E= 3.159371D-01
# MO Center= 2.9D-03, -7.4D-01, -4.7D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.425735 3 C s 109 -11.266226 4 Cl s
# 43 9.629822 2 C s 45 6.269096 2 C py
# 46 -5.422279 2 C pz 14 -5.119747 1 C s
# 206 4.431487 9 H s 215 -3.612561 10 H s
# 44 3.588085 2 C px 185 -3.344626 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.467790D-01
# MO Center= -3.7D-01, -1.7D+00, -4.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.095324 1 C s 43 -18.057001 2 C s
# 45 9.063501 2 C py 46 8.578973 2 C pz
# 206 6.890336 9 H s 72 -5.968225 3 C s
# 140 -4.583887 5 O py 235 4.158012 12 H s
# 186 -4.007875 7 H s 205 3.789997 9 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.489449D-01
# MO Center= -3.1D-01, -8.7D-01, -3.6D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.973199 2 C s 138 -9.576725 5 O s
# 186 -5.980079 7 H s 109 -5.442457 4 Cl s
# 14 4.903147 1 C s 45 4.586919 2 C py
# 15 4.511170 1 C px 167 -4.448444 6 O s
# 16 -4.351213 1 C py 72 4.151195 3 C s
#
# Vector 71 Occ=0.000000D+00 E= 3.525978D-01
# MO Center= -4.5D-01, -8.3D-01, -9.8D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.914066 2 C s 167 11.342167 6 O s
# 72 -10.984728 3 C s 14 -9.712331 1 C s
# 245 -6.563766 13 H s 138 5.157291 5 O s
# 15 4.789986 1 C px 46 4.537101 2 C pz
# 235 -4.306711 12 H s 45 3.381610 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 3.725360D-01
# MO Center= -9.4D-02, -4.6D-01, -2.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.335662 2 C s 14 -18.608926 1 C s
# 138 -11.843878 5 O s 45 8.938875 2 C py
# 167 7.308816 6 O s 72 -6.581073 3 C s
# 206 4.925194 9 H s 109 -4.829556 4 Cl s
# 39 4.631007 2 C s 73 -4.396721 3 C px
#
# Vector 73 Occ=0.000000D+00 E= 3.822783D-01
# MO Center= 1.9D-01, 1.2D+00, 5.7D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -9.661590 3 C s 14 8.946221 1 C s
# 39 8.731834 2 C s 43 -5.676367 2 C s
# 46 4.907389 2 C pz 45 -3.060437 2 C py
# 109 2.818595 4 Cl s 35 -2.618785 2 C s
# 44 2.490149 2 C px 196 -2.333431 8 H s
#
# Vector 74 Occ=0.000000D+00 E= 3.973399D-01
# MO Center= 7.0D-02, 4.9D-01, 3.0D-02, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.074899 1 C s 138 -5.721727 5 O s
# 39 5.099934 2 C s 72 4.956378 3 C s
# 109 -4.370445 4 Cl s 196 -3.555028 8 H s
# 15 -3.404909 1 C px 46 2.909365 2 C pz
# 68 -2.858144 3 C s 73 2.701513 3 C px
#
# Vector 75 Occ=0.000000D+00 E= 4.077687D-01
# MO Center= 1.3D-01, 6.5D-01, 3.7D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.220416 1 C s 43 -11.232831 2 C s
# 45 -8.877757 2 C py 196 -5.744137 8 H s
# 73 -5.019174 3 C px 206 -4.995180 9 H s
# 15 -4.947376 1 C px 39 4.671965 2 C s
# 10 4.300840 1 C s 16 3.982293 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.254175D-01
# MO Center= 1.2D-01, 5.9D-01, 5.0D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.654765 2 C s 109 -7.351889 4 Cl s
# 72 4.641950 3 C s 68 4.488351 3 C s
# 14 -3.765919 1 C s 74 3.517416 3 C py
# 138 -3.517152 5 O s 45 2.828669 2 C py
# 215 -2.692548 10 H s 44 2.296300 2 C px
#
# Vector 77 Occ=0.000000D+00 E= 4.365861D-01
# MO Center= 1.7D-01, 5.7D-01, 5.3D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.635464 2 C s 68 -6.763628 3 C s
# 43 -5.778124 2 C s 10 -4.604765 1 C s
# 72 3.889129 3 C s 235 -2.822202 12 H s
# 75 -2.778316 3 C pz 46 -2.483838 2 C pz
# 138 2.386835 5 O s 74 -2.038657 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.520289D-01
# MO Center= 2.2D-01, 1.1D+00, 8.1D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.807125 1 C s 72 -10.251070 3 C s
# 43 -9.183838 2 C s 109 7.799569 4 Cl s
# 68 -4.362670 3 C s 45 -3.148936 2 C py
# 167 -2.580105 6 O s 10 2.552113 1 C s
# 138 2.553554 5 O s 46 2.326090 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.620470D-01
# MO Center= -1.5D-01, 8.7D-01, -1.3D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.228074 3 C s 68 6.310129 3 C s
# 43 -5.067952 2 C s 39 -4.005339 2 C s
# 138 3.433815 5 O s 235 -3.232319 12 H s
# 109 -3.081756 4 Cl s 64 -1.752422 3 C s
# 185 1.718984 7 H s 108 -1.481794 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.653843D-01
# MO Center= -2.7D-02, 1.2D+00, 8.7D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.178376 2 C s 72 -7.739875 3 C s
# 14 -4.053739 1 C s 39 -3.523432 2 C s
# 68 -3.111067 3 C s 75 2.833813 3 C pz
# 10 2.800421 1 C s 73 -2.591102 3 C px
# 216 2.532298 10 H s 226 -2.507870 11 H s
#
# Vector 81 Occ=0.000000D+00 E= 4.770023D-01
# MO Center= 3.0D-01, -4.7D-01, -2.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.597538 1 C s 43 -14.611701 2 C s
# 10 12.019047 1 C s 167 -8.175700 6 O s
# 39 -4.931099 2 C s 68 -4.769073 3 C s
# 196 -4.594696 8 H s 6 -3.609135 1 C s
# 45 -3.379696 2 C py 195 -3.127388 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.982812D-01
# MO Center= 5.0D-01, 5.6D-01, 4.7D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.962091 2 C s 14 -13.247675 1 C s
# 72 -12.889094 3 C s 68 -6.260848 3 C s
# 109 4.667490 4 Cl s 17 -4.094391 1 C pz
# 45 3.921897 2 C py 10 -3.798006 1 C s
# 226 3.599662 11 H s 73 3.367699 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.078659D-01
# MO Center= 4.5D-01, -3.7D-01, 3.5D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.819623 3 C s 43 -17.159399 2 C s
# 39 5.646367 2 C s 68 -4.967028 3 C s
# 45 -4.157308 2 C py 46 -3.271557 2 C pz
# 42 2.711330 2 C pz 11 -2.145362 1 C px
# 226 -2.151281 11 H s 73 -2.030618 3 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.205248D-01
# MO Center= 5.2D-01, -2.0D-01, 3.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.351306 2 C s 14 -16.198236 1 C s
# 72 -13.278059 3 C s 10 -11.066170 1 C s
# 68 -6.068016 3 C s 45 5.016599 2 C py
# 39 4.160951 2 C s 138 -3.906540 5 O s
# 74 3.434776 3 C py 167 3.426675 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.269433D-01
# MO Center= 2.1D-02, -3.1D-01, 4.5D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.480912 2 C s 72 -9.771407 3 C s
# 10 -8.804378 1 C s 14 -7.337270 1 C s
# 235 -4.369983 12 H s 45 4.202058 2 C py
# 138 3.207328 5 O s 225 -2.943108 11 H s
# 75 2.544409 3 C pz 206 2.308681 9 H s
#
# Vector 86 Occ=0.000000D+00 E= 5.390661D-01
# MO Center= 3.6D-01, -3.8D-01, -1.2D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.230067 1 C s 93 4.041788 4 Cl s
# 39 4.001002 2 C s 245 -3.803550 13 H s
# 68 3.622620 3 C s 72 -3.153423 3 C s
# 216 2.997913 10 H s 10 -2.868425 1 C s
# 185 1.860912 7 H s 13 -1.816430 1 C pz
#
# Vector 87 Occ=0.000000D+00 E= 5.479025D-01
# MO Center= 2.0D-01, -2.9D-01, -1.0D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.297334 2 C s 72 -13.593107 3 C s
# 14 -13.072744 1 C s 39 6.960552 2 C s
# 45 6.467841 2 C py 109 -4.232669 4 Cl s
# 68 -3.679564 3 C s 15 2.952508 1 C px
# 74 2.937947 3 C py 138 -2.881583 5 O s
#
# Vector 88 Occ=0.000000D+00 E= 5.536551D-01
# MO Center= 6.4D-02, -3.6D-01, 2.5D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.856199 2 C s 14 7.717616 1 C s
# 43 -7.565886 2 C s 109 7.129579 4 Cl s
# 10 -6.844910 1 C s 72 -4.421730 3 C s
# 138 3.708060 5 O s 42 -3.507625 2 C pz
# 235 -3.417006 12 H s 68 -3.398549 3 C s
#
# Vector 89 Occ=0.000000D+00 E= 5.770941D-01
# MO Center= 2.2D-01, 6.0D-02, -7.7D-02, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.672648 3 C s 68 9.695590 3 C s
# 109 -7.844752 4 Cl s 10 -7.669951 1 C s
# 14 -4.506128 1 C s 215 -3.565593 10 H s
# 225 -3.512930 11 H s 195 3.317216 8 H s
# 235 3.044901 12 H s 75 -2.908541 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.822047D-01
# MO Center= 3.5D-01, -4.6D-01, -9.7D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.172717 3 C s 43 -10.988055 2 C s
# 39 7.047152 2 C s 14 5.916568 1 C s
# 45 -4.678862 2 C py 13 -4.104372 1 C pz
# 15 -3.246521 1 C px 205 -3.159820 9 H s
# 93 -3.132653 4 Cl s 225 -3.010207 11 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.907837D-01
# MO Center= 1.4D-01, -1.9D-01, 7.1D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.199010 3 C s 14 -10.098157 1 C s
# 43 9.649822 2 C s 68 8.712288 3 C s
# 45 6.975031 2 C py 93 -5.965400 4 Cl s
# 215 -5.660641 10 H s 39 -5.509623 2 C s
# 46 -4.587798 2 C pz 109 -3.701546 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.011908D-01
# MO Center= 4.7D-01, -6.9D-01, 3.2D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.940505 1 C s 14 9.630776 1 C s
# 72 7.978641 3 C s 43 -5.912495 2 C s
# 39 -5.671982 2 C s 138 -4.190042 5 O s
# 225 -4.208890 11 H s 185 -4.020687 7 H s
# 109 -3.395117 4 Cl s 245 -3.310807 13 H s
#
# Vector 93 Occ=0.000000D+00 E= 6.183509D-01
# MO Center= 5.7D-02, -4.7D-01, 1.1D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.385952 2 C s 39 10.861250 2 C s
# 72 -10.488271 3 C s 14 -8.782265 1 C s
# 205 -6.389212 9 H s 93 -4.012943 4 Cl s
# 206 -4.009109 9 H s 109 3.458752 4 Cl s
# 138 -2.944456 5 O s 235 -2.904648 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.296146D-01
# MO Center= 3.4D-01, -1.1D-01, -1.6D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.642543 1 C s 43 -9.992823 2 C s
# 68 6.638254 3 C s 46 6.398346 2 C pz
# 93 5.400185 4 Cl s 72 -4.809935 3 C s
# 17 4.220005 1 C pz 109 -4.124681 4 Cl s
# 42 -3.491057 2 C pz 74 3.454424 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.457977D-01
# MO Center= 2.9D-01, -5.3D-01, -2.5D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.641144 3 C s 43 19.245080 2 C s
# 14 -9.251381 1 C s 109 6.507186 4 Cl s
# 39 -4.720535 2 C s 215 3.669768 10 H s
# 44 3.533370 2 C px 75 3.295324 3 C pz
# 167 3.006847 6 O s 134 2.781719 5 O s
#
# Vector 96 Occ=0.000000D+00 E= 6.506086D-01
# MO Center= 2.2D-01, -1.1D-02, -5.6D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.395003 1 C s 43 6.421637 2 C s
# 10 5.506771 1 C s 195 -5.199241 8 H s
# 39 4.789874 2 C s 167 -4.082704 6 O s
# 72 -3.821822 3 C s 68 -3.487163 3 C s
# 205 -2.841903 9 H s 138 -2.679738 5 O s
#
# Vector 97 Occ=0.000000D+00 E= 6.724747D-01
# MO Center= 1.5D-01, 7.3D-02, 2.6D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.699306 1 C s 39 13.548156 2 C s
# 43 -12.903240 2 C s 72 -10.271662 3 C s
# 109 8.712907 4 Cl s 93 -5.033817 4 Cl s
# 138 -4.381854 5 O s 74 -3.893257 3 C py
# 17 3.863855 1 C pz 35 -3.360121 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.895260D-01
# MO Center= 1.4D-01, -5.2D-01, -3.1D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 14.742703 1 C s 167 -8.781356 6 O s
# 68 6.652907 3 C s 138 -5.766502 5 O s
# 43 5.011072 2 C s 72 4.876991 3 C s
# 6 -4.229889 1 C s 14 -3.962870 1 C s
# 40 -3.975540 2 C px 245 3.721520 13 H s
#
# Vector 99 Occ=0.000000D+00 E= 7.024085D-01
# MO Center= 3.2D-02, -3.7D-01, 8.0D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.675489 3 C s 43 -17.928492 2 C s
# 39 15.913163 2 C s 68 -9.441719 3 C s
# 46 -4.581226 2 C pz 138 -4.570469 5 O s
# 109 -4.387729 4 Cl s 35 -4.229786 2 C s
# 75 -3.884315 3 C pz 14 -3.813027 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 7.224898D-01
# MO Center= -6.1D-02, -7.5D-01, -6.3D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.474306 2 C s 14 -7.679662 1 C s
# 10 5.851927 1 C s 72 -5.175642 3 C s
# 17 -2.713653 1 C pz 45 2.645380 2 C py
# 46 -2.378395 2 C pz 163 -2.306445 6 O s
# 235 -2.132099 12 H s 167 -2.099361 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.505838D-01
# MO Center= 3.4D-02, 1.3D-01, 6.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.250160 2 C s 138 6.821672 5 O s
# 14 -6.719959 1 C s 10 -6.270304 1 C s
# 39 -5.593751 2 C s 167 4.430974 6 O s
# 72 -4.289990 3 C s 235 -2.970854 12 H s
# 68 -2.927343 3 C s 69 2.604167 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.129474D-01
# MO Center= -4.4D-01, -1.5D-01, 1.2D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 11.611779 2 C s 10 -10.173181 1 C s
# 68 -5.939428 3 C s 14 -5.653419 1 C s
# 43 4.687236 2 C s 72 4.154891 3 C s
# 167 3.048445 6 O s 6 2.891122 1 C s
# 35 -2.446082 2 C s 134 -2.063487 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.395252D-01
# MO Center= 8.9D-02, 7.5D-01, 5.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.658364 3 C s 93 8.412400 4 Cl s
# 68 -6.266414 3 C s 43 -6.219739 2 C s
# 138 4.169950 5 O s 45 -3.547041 2 C py
# 92 -3.219663 4 Cl s 41 -2.542734 2 C py
# 107 -2.419778 4 Cl py 109 -2.352663 4 Cl s
#
# Vector 104 Occ=0.000000D+00 E= 8.532499D-01
# MO Center= 8.1D-02, -4.3D-01, -3.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.621642 2 C s 10 -9.791048 1 C s
# 35 -3.667155 2 C s 93 -3.318167 4 Cl s
# 68 -2.768084 3 C s 13 -2.532370 1 C pz
# 40 2.332204 2 C px 6 2.303051 1 C s
# 56 -2.035963 2 C dyy 53 -1.984928 2 C dxx
#
# Vector 105 Occ=0.000000D+00 E= 8.611110D-01
# MO Center= 1.8D-01, -9.7D-02, 9.9D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.010962 3 C s 14 4.279950 1 C s
# 45 -3.912848 2 C py 43 -3.690491 2 C s
# 64 -3.210242 3 C s 41 -2.866739 2 C py
# 10 -2.779628 1 C s 167 -2.545274 6 O s
# 206 -2.217783 9 H s 42 -2.133045 2 C pz
#
# Vector 106 Occ=0.000000D+00 E= 9.015400D-01
# MO Center= 8.9D-02, -7.6D-01, -3.7D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.855222 1 C s 43 -6.545829 2 C s
# 39 -6.027227 2 C s 72 5.064827 3 C s
# 14 3.966355 1 C s 42 3.797042 2 C pz
# 45 -3.511661 2 C py 6 -3.304396 1 C s
# 167 -3.186886 6 O s 13 2.860085 1 C pz
#
# Vector 107 Occ=0.000000D+00 E= 9.215127D-01
# MO Center= -1.1D-01, -3.8D-01, 2.0D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.751253 3 C s 39 -5.665922 2 C s
# 138 4.761414 5 O s 93 -4.047151 4 Cl s
# 45 -3.703648 2 C py 134 -2.943121 5 O s
# 41 -2.805312 2 C py 10 2.725526 1 C s
# 109 2.706215 4 Cl s 206 -2.451667 9 H s
#
# Vector 108 Occ=0.000000D+00 E= 9.363900D-01
# MO Center= 3.0D-01, -4.7D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.409117 2 C s 72 -4.961328 3 C s
# 14 -4.728221 1 C s 93 2.597806 4 Cl s
# 40 -2.490764 2 C px 167 2.489796 6 O s
# 134 -2.056852 5 O s 11 1.904567 1 C px
# 13 1.861434 1 C pz 71 1.702896 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.862311D-01
# MO Center= -2.1D-01, -8.8D-01, -7.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.236148 2 C s 72 6.469363 3 C s
# 109 -4.363905 4 Cl s 42 -3.168862 2 C pz
# 138 -2.895996 5 O s 13 -2.801704 1 C pz
# 167 -2.685002 6 O s 10 -2.604411 1 C s
# 14 2.594283 1 C s 41 2.562691 2 C py
#
# Vector 110 Occ=0.000000D+00 E= 1.002071D+00
# MO Center= 3.2D-01, -4.6D-01, -1.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.631543 3 C s 10 4.706061 1 C s
# 68 -4.052904 3 C s 134 -3.657567 5 O s
# 12 -3.514697 1 C py 69 2.762793 3 C px
# 43 -2.658006 2 C s 167 -2.561394 6 O s
# 40 -2.391610 2 C px 14 2.293272 1 C s
#
# Vector 111 Occ=0.000000D+00 E= 1.027175D+00
# MO Center= -1.8D-01, -5.3D-01, -1.1D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.274741 2 C s 138 -5.964846 5 O s
# 14 -3.010593 1 C s 167 -3.004268 6 O s
# 40 -2.858680 2 C px 45 2.759458 2 C py
# 109 -2.565394 4 Cl s 72 2.538745 3 C s
# 46 -2.362758 2 C pz 71 -2.017561 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.035478D+00
# MO Center= -4.5D-01, -6.1D-01, -3.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.108353 2 C s 14 -8.552258 1 C s
# 39 5.084981 2 C s 10 -4.631932 1 C s
# 46 -3.704982 2 C pz 93 -3.611482 4 Cl s
# 163 2.842899 6 O s 134 -2.677955 5 O s
# 40 -2.591483 2 C px 135 -2.381291 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.076730D+00
# MO Center= 2.7D-01, -4.4D-01, -4.3D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.943640 2 C s 39 5.212030 2 C s
# 68 -4.717914 3 C s 138 -3.932035 5 O s
# 72 -3.151409 3 C s 93 3.048182 4 Cl s
# 42 -2.749281 2 C pz 41 2.577814 2 C py
# 11 2.493840 1 C px 10 -2.297756 1 C s
#
# Vector 114 Occ=0.000000D+00 E= 1.087146D+00
# MO Center= 9.4D-02, -8.4D-01, -5.4D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.397230 2 C s 10 3.750804 1 C s
# 72 -3.502533 3 C s 163 3.427778 6 O s
# 138 -3.262402 5 O s 68 -2.840036 3 C s
# 206 -2.689678 9 H s 45 -2.491683 2 C py
# 14 -2.102358 1 C s 167 -2.003061 6 O s
#
# Vector 115 Occ=0.000000D+00 E= 1.095153D+00
# MO Center= 1.6D-01, -7.5D-01, -6.5D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 23.273046 2 C s 14 -17.909919 1 C s
# 10 -7.379122 1 C s 167 6.751842 6 O s
# 138 -6.092866 5 O s 39 5.855933 2 C s
# 72 -5.215884 3 C s 45 4.898169 2 C py
# 68 -3.970917 3 C s 134 3.350651 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.102300D+00
# MO Center= 2.3D-01, -6.8D-01, -3.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.538232 1 C s 43 -6.208413 2 C s
# 10 4.611512 1 C s 134 3.207791 5 O s
# 46 2.767231 2 C pz 11 -2.139795 1 C px
# 45 -2.039791 2 C py 93 1.825853 4 Cl s
# 196 -1.689062 8 H s 6 -1.525331 1 C s
#
# Vector 117 Occ=0.000000D+00 E= 1.115693D+00
# MO Center= -6.2D-01, -8.1D-01, 1.0D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.218355 2 C s 14 -8.514902 1 C s
# 138 -7.944163 5 O s 45 3.938986 2 C py
# 10 -3.282682 1 C s 109 -2.522521 4 Cl s
# 39 2.378358 2 C s 134 2.344722 5 O s
# 15 2.042353 1 C px 93 -1.971267 4 Cl s
#
# Vector 118 Occ=0.000000D+00 E= 1.125786D+00
# MO Center= -1.8D-02, -8.5D-01, -5.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.026019 2 C s 10 -7.288873 1 C s
# 43 5.628507 2 C s 68 -4.487014 3 C s
# 14 -2.701736 1 C s 163 2.318347 6 O s
# 42 -2.120059 2 C pz 134 -1.934387 5 O s
# 12 1.855602 1 C py 35 -1.819579 2 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.148547D+00
# MO Center= 2.7D-01, -8.8D-01, -9.5D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.941280 2 C s 14 10.259606 1 C s
# 163 8.315547 6 O s 10 -6.163748 1 C s
# 167 -4.555022 6 O s 138 3.073043 5 O s
# 46 2.784210 2 C pz 11 2.516415 1 C px
# 159 -2.096784 6 O s 16 -1.809019 1 C py
#
# Vector 120 Occ=0.000000D+00 E= 1.154444D+00
# MO Center= -2.2D-01, -6.6D-01, 2.6D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.126249 2 C s 39 3.733585 2 C s
# 41 -3.482580 2 C py 10 -3.039227 1 C s
# 68 2.917793 3 C s 71 -2.089027 3 C pz
# 205 -2.067315 9 H s 72 -1.811460 3 C s
# 12 1.696656 1 C py 6 1.547737 1 C s
#
# Vector 121 Occ=0.000000D+00 E= 1.177280D+00
# MO Center= -1.4D-01, -1.2D+00, -1.0D+00, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.115633 2 C s 72 -9.165644 3 C s
# 10 -7.944012 1 C s 39 6.168365 2 C s
# 14 -5.544868 1 C s 68 -4.795178 3 C s
# 44 3.984855 2 C px 167 3.637894 6 O s
# 46 3.540161 2 C pz 134 -3.122775 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.191862D+00
# MO Center= -1.1D-01, -6.1D-01, -2.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.217977 2 C s 163 -6.220776 6 O s
# 72 -5.687765 3 C s 14 -5.150025 1 C s
# 45 4.676551 2 C py 134 -3.630019 5 O s
# 167 3.218077 6 O s 68 -3.162488 3 C s
# 15 2.897094 1 C px 41 2.638562 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.218879D+00
# MO Center= 3.5D-01, -4.7D-01, 2.3D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.765604 3 C s 10 4.567208 1 C s
# 138 -4.585645 5 O s 14 4.474609 1 C s
# 43 -3.539188 2 C s 134 3.073288 5 O s
# 68 2.784746 3 C s 39 -2.628202 2 C s
# 109 -2.261381 4 Cl s 167 -2.263877 6 O s
#
# Vector 124 Occ=0.000000D+00 E= 1.221699D+00
# MO Center= 2.9D-01, -6.2D-01, -3.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.041262 3 C s 72 7.065264 3 C s
# 134 -5.744061 5 O s 40 -4.917109 2 C px
# 43 -3.631500 2 C s 71 -2.608224 3 C pz
# 12 -2.292612 1 C py 64 -2.211024 3 C s
# 82 -2.157193 3 C dxx 10 2.106070 1 C s
#
# Vector 125 Occ=0.000000D+00 E= 1.228321D+00
# MO Center= 2.1D-01, -3.4D-01, 1.5D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.936073 1 C s 39 -6.847575 2 C s
# 68 4.901824 3 C s 14 4.605247 1 C s
# 43 -4.404864 2 C s 72 2.891348 3 C s
# 167 -2.681175 6 O s 11 -2.643580 1 C px
# 93 -2.601089 4 Cl s 6 -2.465079 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.262163D+00
# MO Center= -6.7D-02, -6.0D-01, -1.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.248530 3 C s 68 5.814219 3 C s
# 43 -5.176150 2 C s 42 -2.753733 2 C pz
# 134 2.688464 5 O s 109 -2.488248 4 Cl s
# 225 -2.367009 11 H s 11 2.283752 1 C px
# 138 -2.050841 5 O s 14 1.598656 1 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.270289D+00
# MO Center= 3.7D-01, -4.7D-01, 7.5D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.360954 2 C s 68 -4.901325 3 C s
# 39 4.554560 2 C s 134 -3.998957 5 O s
# 14 -3.378456 1 C s 10 2.885128 1 C s
# 40 -2.796635 2 C px 138 -2.695221 5 O s
# 64 2.391410 3 C s 82 2.032082 3 C dxx
#
# Vector 128 Occ=0.000000D+00 E= 1.308720D+00
# MO Center= 2.9D-01, -3.0D-01, -3.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.906088 1 C s 43 -4.482543 2 C s
# 72 2.942456 3 C s 35 -2.577031 2 C s
# 13 2.196886 1 C pz 70 -2.205264 3 C py
# 58 -2.182750 2 C dzz 196 -1.966575 8 H s
# 46 1.946245 2 C pz 42 -1.716917 2 C pz
#
# Vector 129 Occ=0.000000D+00 E= 1.313780D+00
# MO Center= 2.5D-01, -5.0D-01, -3.3D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.414172 3 C s 43 5.449174 2 C s
# 10 -5.114182 1 C s 72 -4.138503 3 C s
# 71 -4.111315 3 C pz 64 -3.557297 3 C s
# 85 -2.630859 3 C dyy 39 -2.397141 2 C s
# 138 -2.390458 5 O s 14 -2.339528 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.322755D+00
# MO Center= 4.4D-01, -3.9D-01, -1.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.601102 1 C s 10 8.084309 1 C s
# 43 -6.742987 2 C s 72 -4.853583 3 C s
# 39 -4.005083 2 C s 13 3.513032 1 C pz
# 41 -3.421110 2 C py 93 3.326505 4 Cl s
# 215 3.245884 10 H s 68 -3.052921 3 C s
#
# Vector 131 Occ=0.000000D+00 E= 1.363443D+00
# MO Center= 2.3D-01, -5.1D-01, -4.5D-03, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.524184 2 C s 68 -5.346648 3 C s
# 134 4.483561 5 O s 43 -4.446733 2 C s
# 13 4.111795 1 C pz 42 3.659317 2 C pz
# 71 3.521977 3 C pz 163 3.211960 6 O s
# 167 3.000778 6 O s 12 2.711746 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.390713D+00
# MO Center= 1.6D-01, -3.2D-01, -1.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.226782 2 C s 68 4.275131 3 C s
# 163 -3.717729 6 O s 72 -3.513443 3 C s
# 10 -3.127576 1 C s 39 2.448611 2 C s
# 195 2.124495 8 H s 69 -2.087743 3 C px
# 12 -2.027701 1 C py 214 1.893421 10 H s
#
# Vector 133 Occ=0.000000D+00 E= 1.400127D+00
# MO Center= 1.7D-01, -5.4D-01, -3.3D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.368863 1 C s 163 4.313085 6 O s
# 134 -4.072145 5 O s 6 -3.945244 1 C s
# 68 3.117675 3 C s 14 3.042174 1 C s
# 45 -2.959148 2 C py 29 -2.784590 1 C dzz
# 27 -2.765491 1 C dyy 43 -2.717731 2 C s
#
# Vector 134 Occ=0.000000D+00 E= 1.412753D+00
# MO Center= -3.0D-02, -8.2D-01, -4.6D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.924285 1 C s 43 -7.041559 2 C s
# 68 5.982413 3 C s 39 -5.726877 2 C s
# 14 4.651494 1 C s 235 3.303000 12 H s
# 167 -2.991265 6 O s 245 2.961826 13 H s
# 6 -2.745685 1 C s 163 -2.448260 6 O s
#
# Vector 135 Occ=0.000000D+00 E= 1.424694D+00
# MO Center= 6.0D-02, -8.8D-01, -4.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.659651 1 C s 14 9.065306 1 C s
# 72 -5.484089 3 C s 43 -4.484936 2 C s
# 167 -3.422517 6 O s 134 -3.233368 5 O s
# 6 -3.134871 1 C s 109 3.110711 4 Cl s
# 40 -2.565264 2 C px 24 -2.543477 1 C dxx
#
# Vector 136 Occ=0.000000D+00 E= 1.458421D+00
# MO Center= 3.6D-01, -6.5D-01, 2.8D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.199022 3 C s 10 3.948424 1 C s
# 194 3.675553 8 H s 138 3.035345 5 O s
# 27 -2.573816 1 C dyy 12 -2.458357 1 C py
# 42 2.424870 2 C pz 163 2.415766 6 O s
# 40 2.355503 2 C px 6 -2.302919 1 C s
#
# Vector 137 Occ=0.000000D+00 E= 1.463578D+00
# MO Center= 2.5D-01, -6.8D-01, 1.7D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.708305 2 C s 10 5.480562 1 C s
# 68 -5.199617 3 C s 205 -3.480662 9 H s
# 72 -2.751323 3 C s 11 -2.518134 1 C px
# 45 -2.510715 2 C py 206 -2.504119 9 H s
# 64 2.431129 3 C s 87 2.123462 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 1.468234D+00
# MO Center= -2.5D-01, -5.4D-01, 2.7D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.870810 3 C s 42 4.211008 2 C pz
# 39 -3.889149 2 C s 64 -3.178057 3 C s
# 235 3.141188 12 H s 134 -2.946408 5 O s
# 43 2.790805 2 C s 82 -2.648412 3 C dxx
# 138 -2.574214 5 O s 6 2.355318 1 C s
#
# Vector 139 Occ=0.000000D+00 E= 1.481882D+00
# MO Center= 3.1D-01, -3.2D-01, 2.0D-03, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.300007 1 C s 72 -4.891707 3 C s
# 39 -4.165564 2 C s 11 3.336477 1 C px
# 46 2.794822 2 C pz 35 2.663938 2 C s
# 41 -2.649907 2 C py 68 -2.584026 3 C s
# 58 2.519667 2 C dzz 93 2.463050 4 Cl s
#
# Vector 140 Occ=0.000000D+00 E= 1.526326D+00
# MO Center= 8.5D-01, -1.7D-01, 4.1D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.710961 3 C s 14 4.186300 1 C s
# 85 -3.500730 3 C dyy 39 -3.441355 2 C s
# 87 -3.274239 3 C dzz 64 -3.004907 3 C s
# 215 -2.872223 10 H s 185 -2.696180 7 H s
# 82 -2.383274 3 C dxx 45 2.102455 2 C py
#
# Vector 141 Occ=0.000000D+00 E= 1.549706D+00
# MO Center= 3.0D-01, -4.4D-01, -2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.656395 3 C s 64 3.842530 3 C s
# 68 -3.626435 3 C s 39 -3.539855 2 C s
# 24 3.487869 1 C dxx 184 -3.485570 7 H s
# 82 3.155654 3 C dxx 43 -2.788739 2 C s
# 6 2.688253 1 C s 14 -2.540421 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.572650D+00
# MO Center= 4.7D-01, -5.8D-01, 2.8D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.696393 3 C s 14 -6.666533 1 C s
# 39 6.057914 2 C s 41 -3.870320 2 C py
# 205 -3.799707 9 H s 45 -3.769526 2 C py
# 109 -2.999716 4 Cl s 215 -2.946048 10 H s
# 204 -2.876929 9 H s 214 -2.877236 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593003D+00
# MO Center= 1.9D-01, -5.7D-01, 6.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.689068 2 C s 14 6.859044 1 C s
# 10 6.632974 1 C s 72 -4.779868 3 C s
# 58 -4.293890 2 C dzz 35 -3.997038 2 C s
# 53 -3.571663 2 C dxx 167 -2.961741 6 O s
# 205 -2.934040 9 H s 195 -2.867866 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609515D+00
# MO Center= 1.4D-01, -5.5D-01, 1.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.620539 3 C s 10 10.036156 1 C s
# 43 -8.878648 2 C s 167 -4.993315 6 O s
# 138 -4.531759 5 O s 6 -4.436412 1 C s
# 24 -3.675095 1 C dxx 27 -2.861675 1 C dyy
# 29 -2.833132 1 C dzz 224 -2.813008 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.623044D+00
# MO Center= -4.9D-02, -3.8D-01, 1.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.343438 2 C s 68 -9.870824 3 C s
# 43 -6.076744 2 C s 35 -5.425756 2 C s
# 72 5.066381 3 C s 10 -4.845247 1 C s
# 56 -4.447778 2 C dyy 53 -4.133123 2 C dxx
# 41 3.914977 2 C py 64 3.126348 3 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.639477D+00
# MO Center= 2.4D-01, -6.0D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.925408 2 C s 10 -16.335375 1 C s
# 35 -7.519866 2 C s 56 -6.500915 2 C dyy
# 14 5.739269 1 C s 6 5.574035 1 C s
# 58 -5.108485 2 C dzz 68 -4.689779 3 C s
# 27 4.474480 1 C dyy 53 -4.100149 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.695757D+00
# MO Center= -6.9D-02, -5.1D-01, -4.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.663520 1 C s 39 -6.519337 2 C s
# 43 3.305197 2 C s 57 -3.229085 2 C dyz
# 204 -3.193776 9 H s 35 2.718679 2 C s
# 41 -2.681786 2 C py 56 2.607510 2 C dyy
# 42 2.511967 2 C pz 134 2.422152 5 O s
#
# Vector 148 Occ=0.000000D+00 E= 1.802203D+00
# MO Center= 1.2D-01, 1.6D+00, 8.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.681168 4 Cl s 72 8.740844 3 C s
# 109 -7.279224 4 Cl s 43 -5.831381 2 C s
# 68 -5.153352 3 C s 122 -5.159877 4 Cl dyy
# 119 -5.036026 4 Cl dxx 124 -5.032741 4 Cl dzz
# 10 3.712877 1 C s 14 2.771906 1 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860508D+00
# MO Center= -4.0D-01, -8.5D-01, -8.7D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.208955 2 C s 14 -6.654595 1 C s
# 39 5.213022 2 C s 68 -3.125807 3 C s
# 72 -2.895442 3 C s 41 2.456751 2 C py
# 10 -1.652289 1 C s 45 1.624886 2 C py
# 57 1.620048 2 C dyz 35 -1.284329 2 C s
#
# Vector 150 Occ=0.000000D+00 E= 1.903109D+00
# MO Center= -4.6D-01, -1.1D+00, -9.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.975544 3 C s 14 2.881953 1 C s
# 39 -2.006058 2 C s 10 1.746571 1 C s
# 6 -1.429768 1 C s 27 -1.424696 1 C dyy
# 134 -1.396435 5 O s 194 1.357072 8 H s
# 138 1.199308 5 O s 152 -1.192625 5 O dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.004556D+00
# MO Center= -2.0D-01, -1.0D+00, -7.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.348826 3 C s 43 -3.840971 2 C s
# 42 2.075208 2 C pz 46 -1.665396 2 C pz
# 14 -1.638031 1 C s 54 1.370122 2 C dxy
# 224 1.209036 11 H s 39 1.004452 2 C s
# 74 -0.964287 3 C py 150 -0.905279 5 O dxz
#
# Vector 152 Occ=0.000000D+00 E= 2.045171D+00
# MO Center= -3.5D-01, -7.9D-01, -6.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.566608 2 C s 10 3.980654 1 C s
# 68 -3.738809 3 C s 72 -3.611175 3 C s
# 55 2.579739 2 C dxz 24 -2.062478 1 C dxx
# 14 -1.997202 1 C s 25 -1.579188 1 C dxy
# 6 -1.464209 1 C s 109 1.444825 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.121787D+00
# MO Center= -8.3D-01, -7.6D-01, -2.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.068091 1 C s 72 3.655368 3 C s
# 134 -2.930992 5 O s 39 -2.650670 2 C s
# 54 -2.342193 2 C dxy 35 2.111563 2 C s
# 204 -1.933093 9 H s 135 -1.717225 5 O px
# 41 -1.662379 2 C py 43 1.474753 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.177982D+00
# MO Center= -1.7D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.454298 1 C s 163 -2.212957 6 O s
# 26 1.895729 1 C dxz 68 1.804725 3 C s
# 138 -1.715442 5 O s 167 -1.580449 6 O s
# 55 1.528213 2 C dxz 10 1.397309 1 C s
# 165 -1.364136 6 O py 43 -1.226286 2 C s
#
# Vector 155 Occ=0.000000D+00 E= 2.232262D+00
# MO Center= 1.8D-01, -1.1D+00, -1.5D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.082454 6 O s 10 -4.421588 1 C s
# 43 -4.375063 2 C s 12 2.243205 1 C py
# 28 -2.183968 1 C dyz 134 1.957183 5 O s
# 165 1.866685 6 O py 14 1.831037 1 C s
# 166 1.742562 6 O pz 164 1.719172 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.273005D+00
# MO Center= -5.5D-01, -2.9D-01, -1.4D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.536630 2 C s 39 4.283556 2 C s
# 134 -4.140392 5 O s 40 -3.608479 2 C px
# 138 -3.563130 5 O s 163 -3.497217 6 O s
# 135 -2.951201 5 O px 109 -2.694910 4 Cl s
# 68 2.485743 3 C s 45 2.198513 2 C py
#
# Vector 157 Occ=0.000000D+00 E= 2.321324D+00
# MO Center= 3.5D-02, 1.1D+00, 3.9D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 3.466268 6 O s 244 -3.195079 13 H s
# 43 2.885896 2 C s 103 -1.820737 4 Cl px
# 164 -1.804313 6 O px 134 -1.667480 5 O s
# 100 1.614656 4 Cl px 10 1.329772 1 C s
# 250 -1.316466 13 H px 72 -1.302604 3 C s
#
# Vector 158 Occ=0.000000D+00 E= 2.326948D+00
# MO Center= 1.3D-02, -5.9D-01, -1.0D+00, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 6.964622 6 O s 244 -6.669618 13 H s
# 164 -3.801477 6 O px 250 -2.736183 13 H px
# 134 -2.664755 5 O s 167 -2.192834 6 O s
# 245 1.895031 13 H s 72 1.772375 3 C s
# 168 1.493429 6 O px 68 1.397388 3 C s
#
# Vector 159 Occ=0.000000D+00 E= 2.366337D+00
# MO Center= -7.5D-01, -1.6D-01, 2.0D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.421959 2 C s 134 -6.310709 5 O s
# 234 6.326055 12 H s 72 -4.565435 3 C s
# 136 -3.667479 5 O py 14 -2.920252 1 C s
# 241 -2.505193 12 H py 244 1.990549 13 H s
# 164 1.591687 6 O px 39 -1.508995 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.375771D+00
# MO Center= 3.6D-02, 1.5D+00, 7.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.694083 2 C s 39 -3.978693 2 C s
# 72 -3.459624 3 C s 14 -3.303354 1 C s
# 105 -1.939228 4 Cl pz 102 1.638380 4 Cl pz
# 134 1.567469 5 O s 41 -1.324356 2 C py
# 108 1.283854 4 Cl pz 56 1.199849 2 C dyy
#
# Vector 161 Occ=0.000000D+00 E= 2.425425D+00
# MO Center= 9.6D-02, 1.7D+00, 9.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.484845 2 C s 39 4.837649 2 C s
# 14 -3.983082 1 C s 10 -2.704998 1 C s
# 68 -2.684524 3 C s 134 -2.315075 5 O s
# 115 1.832836 4 Cl dxz 72 -1.532817 3 C s
# 121 -1.353349 4 Cl dxz 45 1.317308 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.448567D+00
# MO Center= -1.4D-01, 1.2D+00, 6.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.567205 2 C s 134 4.579974 5 O s
# 68 -3.913220 3 C s 234 -3.778699 12 H s
# 136 2.218554 5 O py 35 -2.098925 2 C s
# 10 -1.787687 1 C s 71 1.610901 3 C pz
# 53 -1.518655 2 C dxx 241 1.479804 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.460807D+00
# MO Center= -7.0D-02, 8.9D-01, 6.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.197761 2 C s 10 -3.090497 1 C s
# 138 -2.836543 5 O s 35 -2.595193 2 C s
# 56 -2.324431 2 C dyy 68 -2.196484 3 C s
# 43 2.031068 2 C s 58 -1.941682 2 C dzz
# 104 1.868941 4 Cl py 72 1.787277 3 C s
#
# Vector 164 Occ=0.000000D+00 E= 2.529913D+00
# MO Center= 1.3D-01, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.204159 2 C s 14 -2.264874 1 C s
# 114 -1.447525 4 Cl dxy 138 -1.370980 5 O s
# 120 1.274184 4 Cl dxy 45 1.224298 2 C py
# 40 -1.156912 2 C px 215 -1.151206 10 H s
# 73 1.117029 3 C px 214 0.962427 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.602903D+00
# MO Center= 1.1D-01, 1.4D+00, 8.0D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.935412 2 C s 138 -2.389779 5 O s
# 10 -2.038706 1 C s 35 -1.940069 2 C s
# 163 1.887367 6 O s 41 1.829072 2 C py
# 68 -1.758248 3 C s 56 -1.629344 2 C dyy
# 43 1.523063 2 C s 123 -1.491599 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638969D+00
# MO Center= 1.6D-01, -7.7D-01, -1.1D+00, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.979846 1 C s 43 -4.829028 2 C s
# 10 3.170816 1 C s 93 2.344750 4 Cl s
# 167 -2.305825 6 O s 184 1.987497 7 H s
# 163 1.726617 6 O s 45 -1.700477 2 C py
# 11 -1.594192 1 C px 194 -1.590348 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.688758D+00
# MO Center= -1.5D-01, 7.7D-01, 5.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.246807 4 Cl s 43 -5.147177 2 C s
# 68 -4.882315 3 C s 39 3.380800 2 C s
# 14 2.595769 1 C s 138 2.335607 5 O s
# 134 -1.930545 5 O s 119 -1.715269 4 Cl dxx
# 124 -1.687539 4 Cl dzz 92 -1.531977 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712208D+00
# MO Center= -5.2D-01, -1.7D-01, 8.4D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.616950 2 C s 72 -9.352391 3 C s
# 14 -7.922437 1 C s 39 -5.526060 2 C s
# 45 3.194711 2 C py 134 2.114347 5 O s
# 93 2.032890 4 Cl s 138 -1.922630 5 O s
# 224 -1.668414 11 H s 15 1.533453 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.774031D+00
# MO Center= 5.1D-01, -3.5D-01, 7.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.225915 3 C s 214 3.287490 10 H s
# 204 -2.887339 9 H s 68 -2.665149 3 C s
# 138 -2.161888 5 O s 109 -2.108384 4 Cl s
# 41 -1.676576 2 C py 184 1.510555 7 H s
# 43 -1.480888 2 C s 163 -1.479670 6 O s
#
# Vector 170 Occ=0.000000D+00 E= 2.803020D+00
# MO Center= 1.8D-01, -9.6D-02, 4.7D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.665458 11 H s 69 2.363994 3 C px
# 14 -1.981560 1 C s 194 -1.990236 8 H s
# 214 -1.758800 10 H s 71 -1.618000 3 C pz
# 39 1.477523 2 C s 163 -1.477176 6 O s
# 134 -1.273274 5 O s 244 -1.248332 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.849682D+00
# MO Center= 8.2D-01, -6.1D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.349364 1 C s 184 3.896114 7 H s
# 43 -3.288400 2 C s 68 2.769284 3 C s
# 41 -2.044281 2 C py 11 -2.034044 1 C px
# 10 -2.011224 1 C s 204 -1.412189 9 H s
# 194 1.255527 8 H s 42 -1.239067 2 C pz
#
# Vector 172 Occ=0.000000D+00 E= 2.916242D+00
# MO Center= 8.0D-02, -2.9D-01, -3.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.999981 2 C s 224 -2.412097 11 H s
# 194 -2.389373 8 H s 35 -2.212974 2 C s
# 72 -2.213169 3 C s 184 1.867344 7 H s
# 134 -1.772172 5 O s 244 -1.641095 13 H s
# 12 1.565093 1 C py 56 -1.384143 2 C dyy
#
# Vector 173 Occ=0.000000D+00 E= 3.014108D+00
# MO Center= 2.7D-01, -9.0D-01, 2.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.538046 9 H s 41 3.631002 2 C py
# 14 3.179336 1 C s 134 -2.220056 5 O s
# 43 -1.695429 2 C s 56 -1.409786 2 C dyy
# 72 1.349078 3 C s 214 1.154982 10 H s
# 203 -1.146535 9 H s 184 1.078536 7 H s
#
# Vector 174 Occ=0.000000D+00 E= 3.048089D+00
# MO Center= 4.3D-01, -3.3D-01, 8.6D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.261195 2 C s 194 -3.330061 8 H s
# 14 -3.162539 1 C s 68 -2.970612 3 C s
# 10 2.925623 1 C s 72 -2.764794 3 C s
# 214 2.675145 10 H s 163 -2.306340 6 O s
# 167 2.231763 6 O s 184 -2.017690 7 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.136447D+00
# MO Center= 2.1D-01, -7.4D-01, 1.4D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.456338 1 C s 204 -3.217752 9 H s
# 224 -3.143435 11 H s 41 -2.594394 2 C py
# 167 -2.447152 6 O s 68 2.351481 3 C s
# 72 -2.309658 3 C s 14 2.224689 1 C s
# 43 1.950750 2 C s 138 -1.827204 5 O s
#
# Vector 176 Occ=0.000000D+00 E= 3.190147D+00
# MO Center= 2.0D-02, -3.9D-01, 5.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.835637 5 O s 43 3.262376 2 C s
# 214 -2.554088 10 H s 138 -2.471263 5 O s
# 10 1.591464 1 C s 69 1.492723 3 C px
# 151 -1.454939 5 O dyy 68 1.325056 3 C s
# 153 -1.288339 5 O dzz 72 -1.181917 3 C s
#
# Vector 177 Occ=0.000000D+00 E= 3.200146D+00
# MO Center= 5.0D-01, -7.4D-01, -7.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.785531 1 C s 163 5.400839 6 O s
# 43 -5.226195 2 C s 39 3.406210 2 C s
# 167 -3.316213 6 O s 68 -2.637358 3 C s
# 177 -1.700607 6 O dxx 194 -1.685326 8 H s
# 180 -1.553886 6 O dyy 182 -1.481205 6 O dzz
#
# Vector 178 Occ=0.000000D+00 E= 3.273005D+00
# MO Center= 3.9D-01, -7.3D-01, -8.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.119203 2 C s 163 -5.270583 6 O s
# 14 -4.851902 1 C s 167 3.188969 6 O s
# 72 -2.912540 3 C s 214 -1.586599 10 H s
# 204 -1.482404 9 H s 177 1.449914 6 O dxx
# 244 1.388810 13 H s 180 1.229645 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.304301D+00
# MO Center= -5.4D-01, -5.2D-01, -2.3D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.876891 5 O s 138 -5.122054 5 O s
# 43 4.353203 2 C s 151 -2.114752 5 O dyy
# 153 -2.032822 5 O dzz 163 2.016320 6 O s
# 148 -1.971124 5 O dxx 184 1.954495 7 H s
# 10 -1.922516 1 C s 14 -1.703412 1 C s
#
# Vector 180 Occ=0.000000D+00 E= 3.349246D+00
# MO Center= 4.6D-01, 5.3D-02, 6.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.511916 3 C py 42 2.473152 2 C pz
# 10 2.185536 1 C s 134 -1.757644 5 O s
# 66 1.698456 3 C py 41 1.667045 2 C py
# 104 1.626262 4 Cl py 86 -1.505634 3 C dyz
# 93 -1.431827 4 Cl s 39 1.409659 2 C s
#
# Vector 181 Occ=0.000000D+00 E= 3.365765D+00
# MO Center= 3.9D-01, -2.3D-01, 4.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.313586 6 O s 68 -3.668620 3 C s
# 10 -3.216632 1 C s 72 -3.129808 3 C s
# 214 -2.699520 10 H s 64 2.265489 3 C s
# 224 -2.122904 11 H s 82 2.078379 3 C dxx
# 194 2.028806 8 H s 138 1.671259 5 O s
#
# Vector 182 Occ=0.000000D+00 E= 3.404925D+00
# MO Center= 4.0D-01, -4.6D-01, -1.7D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.584723 1 C s 43 -3.033107 2 C s
# 13 2.774220 1 C pz 163 2.767665 6 O s
# 68 -2.592085 3 C s 39 -2.233644 2 C s
# 64 2.221437 3 C s 14 2.183132 1 C s
# 42 2.123383 2 C pz 72 1.872050 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.457949D+00
# MO Center= 3.9D-01, -3.6D-01, 2.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.398232 2 C s 163 -4.570827 6 O s
# 14 -3.635699 1 C s 184 1.717916 7 H s
# 72 -1.704594 3 C s 138 -1.599890 5 O s
# 39 -1.452475 2 C s 134 1.456331 5 O s
# 28 1.331702 1 C dyz 7 -1.186714 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.482307D+00
# MO Center= 1.4D-01, -5.8D-01, 3.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.338847 5 O s 43 -3.405040 2 C s
# 163 3.220388 6 O s 40 2.717387 2 C px
# 14 2.641925 1 C s 135 1.803969 5 O px
# 36 1.727052 2 C px 72 1.651841 3 C s
# 39 -1.578628 2 C s 214 1.497949 10 H s
#
# Vector 185 Occ=0.000000D+00 E= 3.499403D+00
# MO Center= 3.2D-01, -2.5D-01, 6.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.533084 5 O s 39 -1.510069 2 C s
# 72 1.407666 3 C s 138 -1.295870 5 O s
# 163 -1.196993 6 O s 86 1.175152 3 C dyz
# 10 1.121147 1 C s 41 1.110584 2 C py
# 135 1.101095 5 O px 84 -1.086113 3 C dxz
#
# Vector 186 Occ=0.000000D+00 E= 3.511899D+00
# MO Center= 4.3D-01, -3.5D-01, 3.4D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.984459 2 C s 72 -3.767422 3 C s
# 68 2.677469 3 C s 224 -2.624950 11 H s
# 42 -1.972093 2 C pz 65 -1.682028 3 C px
# 25 -1.501004 1 C dxy 41 -1.475998 2 C py
# 10 -1.411105 1 C s 69 -1.414392 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.535024D+00
# MO Center= 3.5D-01, -3.5D-01, 3.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.554868 1 C s 204 2.639048 9 H s
# 72 -2.442156 3 C s 214 2.328192 10 H s
# 134 2.271013 5 O s 35 -1.950159 2 C s
# 138 -1.857866 5 O s 83 1.549120 3 C dxy
# 64 -1.503415 3 C s 69 -1.492150 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563340D+00
# MO Center= 4.2D-01, -5.2D-01, -2.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.322377 1 C s 163 3.106338 6 O s
# 39 -2.862795 2 C s 43 -2.355156 2 C s
# 68 2.299734 3 C s 13 2.173801 1 C pz
# 224 2.144536 11 H s 71 -2.087497 3 C pz
# 194 1.941058 8 H s 184 -1.891362 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.594418D+00
# MO Center= 4.8D-01, -4.1D-01, -2.0D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.552630 3 C s 194 2.799431 8 H s
# 12 -2.077701 1 C py 39 2.017295 2 C s
# 41 1.876563 2 C py 8 -1.720175 1 C py
# 184 -1.550247 7 H s 109 -1.501346 4 Cl s
# 214 1.504064 10 H s 11 1.438467 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.624719D+00
# MO Center= 3.9D-01, -4.4D-01, -1.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -4.195308 2 C s 10 4.054096 1 C s
# 163 -2.042146 6 O s 55 1.908769 2 C dxz
# 28 1.862535 1 C dyz 35 1.697769 2 C s
# 41 -1.568950 2 C py 42 1.537185 2 C pz
# 83 1.474632 3 C dxy 69 -1.295876 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.643254D+00
# MO Center= 2.8D-01, -6.9D-01, -3.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.357090 2 C s 10 5.991063 1 C s
# 43 -4.945284 2 C s 14 3.873696 1 C s
# 6 -3.399419 1 C s 68 3.376934 3 C s
# 167 -2.913947 6 O s 194 2.899434 8 H s
# 57 -2.724351 2 C dyz 214 -2.397838 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.671963D+00
# MO Center= 3.1D-01, -7.3D-01, -5.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.450224 2 C dxz 14 -2.075452 1 C s
# 7 -1.635428 1 C px 40 -1.536296 2 C px
# 29 1.453939 1 C dzz 13 1.439780 1 C pz
# 42 1.388120 2 C pz 72 1.311355 3 C s
# 184 1.263602 7 H s 38 1.093677 2 C pz
#
# Vector 193 Occ=0.000000D+00 E= 3.675041D+00
# MO Center= 1.8D-01, -6.8D-01, -5.9D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.368812 5 O s 43 1.878795 2 C s
# 58 1.748280 2 C dzz 54 -1.668049 2 C dxy
# 26 1.580588 1 C dxz 24 -1.463776 1 C dxx
# 163 -1.459458 6 O s 184 1.446009 7 H s
# 68 -1.335563 3 C s 6 -1.305408 1 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.683577D+00
# MO Center= 4.4D-01, -4.7D-01, -9.3D-03, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.557131 3 C s 14 2.459564 1 C s
# 72 -1.581068 3 C s 57 -1.511620 2 C dyz
# 224 -1.444944 11 H s 43 -1.218812 2 C s
# 25 1.146378 1 C dxy 163 1.070445 6 O s
# 71 -1.052056 3 C pz 87 0.980692 3 C dzz
#
# Vector 195 Occ=0.000000D+00 E= 3.710057D+00
# MO Center= 1.7D-01, -6.2D-01, 9.5D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.196031 10 H s 57 2.043357 2 C dyz
# 43 1.850200 2 C s 194 1.851383 8 H s
# 54 -1.794585 2 C dxy 84 -1.802813 3 C dxz
# 224 -1.684900 11 H s 65 -1.440651 3 C px
# 28 1.407014 1 C dyz 14 -1.280092 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.739785D+00
# MO Center= 1.6D-01, -5.3D-01, -5.6D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 -3.771475 9 H s 56 3.646564 2 C dyy
# 134 3.575734 5 O s 39 -3.234473 2 C s
# 184 -2.782567 7 H s 35 2.423427 2 C s
# 24 2.001605 1 C dxx 40 1.771840 2 C px
# 68 -1.729861 3 C s 43 -1.664428 2 C s
#
# Vector 197 Occ=0.000000D+00 E= 3.822213D+00
# MO Center= -1.5D-01, -3.8D-01, -6.7D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.630097 2 C s 58 -1.873650 2 C dzz
# 214 1.399224 10 H s 25 1.354267 1 C dxy
# 83 1.360678 3 C dxy 14 1.317717 1 C s
# 65 -1.317366 3 C px 35 -1.274622 2 C s
# 40 -1.240760 2 C px 69 -1.195808 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.861807D+00
# MO Center= -5.0D-01, -1.5D+00, -1.5D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.279866 2 C s 14 -3.389316 1 C s
# 39 3.358595 2 C s 10 -2.121356 1 C s
# 72 1.255431 3 C s 109 -1.210315 4 Cl s
# 42 -1.146881 2 C pz 17 -1.134970 1 C pz
# 248 -0.924164 13 H py 54 -0.885432 2 C dxy
#
# Vector 199 Occ=0.000000D+00 E= 3.885589D+00
# MO Center= -2.8D-01, -2.9D-01, 2.1D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.385992 1 C s 68 -2.333657 3 C s
# 72 -2.181383 3 C s 43 1.507722 2 C s
# 39 1.341990 2 C s 54 -1.299263 2 C dxy
# 64 1.286755 3 C s 10 1.273463 1 C s
# 57 -1.085492 2 C dyz 28 0.967667 1 C dyz
#
# Vector 200 Occ=0.000000D+00 E= 3.908317D+00
# MO Center= 2.2D-01, -3.1D-01, 1.3D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.093110 2 C s 39 2.661593 2 C s
# 72 -2.400967 3 C s 14 -1.912106 1 C s
# 134 -1.762620 5 O s 68 -1.743380 3 C s
# 205 -1.009151 9 H s 58 -0.900800 2 C dzz
# 163 0.792798 6 O s 69 0.783130 3 C px
#
# Vector 201 Occ=0.000000D+00 E= 3.955140D+00
# MO Center= 5.5D-01, -2.3D-01, 1.0D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.674449 2 C s 14 -2.102287 1 C s
# 72 -2.056716 3 C s 39 1.511029 2 C s
# 69 -1.371931 3 C px 138 -1.138433 5 O s
# 41 -1.098099 2 C py 205 -0.988257 9 H s
# 44 0.924330 2 C px 215 0.922095 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.989359D+00
# MO Center= 7.4D-01, -3.2D-01, -5.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.098376 2 C s 72 -2.180777 3 C s
# 39 1.007982 2 C s 163 0.925480 6 O s
# 45 0.841947 2 C py 188 0.777719 7 H py
# 191 -0.778240 7 H py 25 0.770393 1 C dxy
# 93 -0.769989 4 Cl s 195 -0.730180 8 H s
#
# Vector 203 Occ=0.000000D+00 E= 4.026410D+00
# MO Center= 7.2D-01, -4.9D-01, -1.6D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.141699 2 C s 72 -1.363585 3 C s
# 204 -1.213926 9 H s 41 -1.177154 2 C py
# 205 -0.922600 9 H s 14 -0.789379 1 C s
# 163 -0.750330 6 O s 12 0.743248 1 C py
# 69 -0.734276 3 C px 10 0.719760 1 C s
#
# Vector 204 Occ=0.000000D+00 E= 4.044973D+00
# MO Center= -1.4D-01, -5.5D-01, 2.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.971699 2 C s 72 -3.410447 3 C s
# 134 -2.408673 5 O s 40 -2.083229 2 C px
# 10 1.948259 1 C s 14 -1.877055 1 C s
# 41 -1.578391 2 C py 39 -1.467728 2 C s
# 135 -1.166325 5 O px 68 1.123503 3 C s
#
# Vector 205 Occ=0.000000D+00 E= 4.078094D+00
# MO Center= 1.7D-01, -7.1D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.886537 3 C s 43 -2.892543 2 C s
# 39 -1.889579 2 C s 10 1.840403 1 C s
# 42 1.717875 2 C pz 11 -1.459798 1 C px
# 109 -1.085715 4 Cl s 184 1.044648 7 H s
# 224 -0.903520 11 H s 138 -0.880150 5 O s
#
# Vector 206 Occ=0.000000D+00 E= 4.103276D+00
# MO Center= 1.0D-01, -5.8D-01, -1.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.074466 2 C s 72 -1.905901 3 C s
# 14 -1.686162 1 C s 39 1.547307 2 C s
# 68 -1.363241 3 C s 224 1.033884 11 H s
# 167 0.942886 6 O s 36 -0.861333 2 C px
# 10 -0.849786 1 C s 109 0.814932 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.125668D+00
# MO Center= -2.8D-02, -8.5D-01, -5.5D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.089687 1 C s 10 2.038479 1 C s
# 72 -1.702790 3 C s 184 1.315114 7 H s
# 194 -1.089460 8 H s 204 -1.089952 9 H s
# 12 1.083636 1 C py 46 1.068816 2 C pz
# 39 -1.027533 2 C s 70 -0.888098 3 C py
#
# Vector 208 Occ=0.000000D+00 E= 4.163222D+00
# MO Center= 4.3D-01, -3.9D-01, 4.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.840143 3 C s 39 -2.076514 2 C s
# 71 -1.778062 3 C pz 134 1.586739 5 O s
# 72 -1.348954 3 C s 64 -1.320109 3 C s
# 93 -1.265558 4 Cl s 163 -1.253573 6 O s
# 14 1.158594 1 C s 82 -1.117841 3 C dxx
#
# Vector 209 Occ=0.000000D+00 E= 4.201075D+00
# MO Center= -1.0D-01, -5.7D-01, -3.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.542987 1 C s 10 2.415036 1 C s
# 43 -1.930204 2 C s 68 1.866386 3 C s
# 39 -1.748964 2 C s 235 1.506144 12 H s
# 41 -1.491654 2 C py 204 -1.414613 9 H s
# 6 -1.013351 1 C s 35 1.014106 2 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.204981D+00
# MO Center= 3.6D-01, -6.5D-01, -9.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.517163 1 C s 39 -1.842189 2 C s
# 11 -1.568793 1 C px 12 -1.550349 1 C py
# 68 1.455434 3 C s 163 -1.427453 6 O s
# 42 1.409896 2 C pz 72 1.407447 3 C s
# 13 -1.298822 1 C pz 14 -1.175126 1 C s
#
# Vector 211 Occ=0.000000D+00 E= 4.227341D+00
# MO Center= 4.9D-01, -2.6D-01, 5.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.342545 3 C s 72 2.337272 3 C s
# 14 -1.786376 1 C s 39 -1.778308 2 C s
# 10 -1.511695 1 C s 163 1.372404 6 O s
# 204 -1.177469 9 H s 40 1.125378 2 C px
# 134 1.098459 5 O s 42 1.071299 2 C pz
#
# Vector 212 Occ=0.000000D+00 E= 4.248157D+00
# MO Center= -1.5D-01, -1.1D+00, -1.3D+00, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.644224 3 C s 245 1.842898 13 H s
# 14 -1.809287 1 C s 163 -1.719079 6 O s
# 109 -1.515728 4 Cl s 12 -1.340872 1 C py
# 235 1.212195 12 H s 68 1.200764 3 C s
# 41 1.004587 2 C py 177 0.939874 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.289038D+00
# MO Center= -7.6D-01, -8.1D-01, -6.7D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.282853 2 C s 134 3.203174 5 O s
# 14 -2.353155 1 C s 39 -2.133859 2 C s
# 72 -1.940093 3 C s 40 1.452931 2 C px
# 235 -1.281964 12 H s 204 -1.134906 9 H s
# 151 -1.089234 5 O dyy 93 -1.052667 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.294087D+00
# MO Center= 6.6D-02, -3.5D-02, -6.3D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.455245 2 C s 39 4.951352 2 C s
# 41 3.254735 2 C py 35 -2.405378 2 C s
# 14 -2.129798 1 C s 204 2.015777 9 H s
# 56 -1.861135 2 C dyy 72 -1.863202 3 C s
# 45 1.843630 2 C py 68 -1.615538 3 C s
#
# Vector 215 Occ=0.000000D+00 E= 4.347702D+00
# MO Center= 1.1D-01, -1.1D+00, -3.0D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.786558 3 C s 14 -2.094593 1 C s
# 68 1.681157 3 C s 42 -1.506199 2 C pz
# 184 1.452106 7 H s 39 1.346858 2 C s
# 38 1.070771 2 C pz 6 -0.934241 1 C s
# 235 -0.927524 12 H s 109 -0.912936 4 Cl s
#
# Vector 216 Occ=0.000000D+00 E= 4.576006D+00
# MO Center= 1.5D-01, 1.6D+00, 8.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.947601 4 Cl s 92 6.319523 4 Cl s
# 119 -4.458978 4 Cl dxx 124 -4.442727 4 Cl dzz
# 122 -4.403378 4 Cl dyy 109 -3.994701 4 Cl s
# 91 -3.669510 4 Cl s 113 -3.127286 4 Cl dxx
# 116 -3.122522 4 Cl dyy 118 -3.133777 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.606281D+00
# MO Center= 5.2D-01, -3.2D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.445759 4 Cl s 72 -2.949796 3 C s
# 43 -2.073637 2 C s 68 -2.007226 3 C s
# 92 1.663071 4 Cl s 205 1.355611 9 H s
# 124 -1.310641 4 Cl dzz 215 1.271608 10 H s
# 119 -1.243173 4 Cl dxx 41 1.118306 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803610D+00
# MO Center= 6.0D-01, -3.7D-01, 5.3D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.634202 3 C s 14 -2.277714 1 C s
# 43 -1.537494 2 C s 38 -1.522213 2 C pz
# 109 -1.515057 4 Cl s 42 -1.074886 2 C pz
# 67 -0.946160 3 C pz 215 -0.910495 10 H s
# 6 -0.893502 1 C s 9 -0.862581 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.949227D+00
# MO Center= 1.6D-01, -1.1D+00, 3.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.069924 2 C s 72 -3.345288 3 C s
# 39 -1.710214 2 C s 14 -1.597974 1 C s
# 205 -1.427230 9 H s 37 1.220108 2 C py
# 68 1.187770 3 C s 206 -1.090886 9 H s
# 109 1.074125 4 Cl s 10 1.030725 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.033920D+00
# MO Center= 4.7D-01, -2.6D-01, 3.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.052630 2 C s 10 -0.897506 1 C s
# 65 0.891062 3 C px 184 0.802575 7 H s
# 224 0.759137 11 H s 43 -0.701662 2 C s
# 7 -0.646568 1 C px 78 0.633607 3 C dxz
# 46 -0.624138 2 C pz 217 0.621588 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.086503D+00
# MO Center= 4.6D-01, -1.0D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.831049 2 C s 14 -1.174514 1 C s
# 72 -0.979729 3 C s 134 -0.922012 5 O s
# 161 -0.849532 6 O py 162 0.778349 6 O pz
# 17 -0.756399 1 C pz 45 0.713540 2 C py
# 109 -0.710921 4 Cl s 65 -0.707002 3 C px
#
# Vector 222 Occ=0.000000D+00 E= 5.131698D+00
# MO Center= 5.6D-01, -8.8D-01, -8.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 1.141407 8 H s 72 1.128716 3 C s
# 39 1.046530 2 C s 15 0.974694 1 C px
# 44 -0.927569 2 C px 16 -0.919511 1 C py
# 10 -0.898199 1 C s 65 -0.876584 3 C px
# 161 0.852945 6 O py 46 -0.825718 2 C pz
#
# Vector 223 Occ=0.000000D+00 E= 5.189933D+00
# MO Center= -1.1D+00, -7.1D-01, -4.8D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.681057 1 C s 133 -1.546224 5 O pz
# 68 1.533912 3 C s 46 1.481082 2 C pz
# 129 1.174361 5 O pz 137 1.165330 5 O pz
# 42 -1.071436 2 C pz 109 -0.868595 4 Cl s
# 10 -0.857096 1 C s 45 0.800565 2 C py
#
# Vector 224 Occ=0.000000D+00 E= 5.586069D+00
# MO Center= -1.2D+00, -7.2D-01, 4.7D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.593745 2 C s 131 1.544023 5 O px
# 134 -1.467450 5 O s 35 -1.247446 2 C s
# 53 -1.199065 2 C dxx 10 -1.121058 1 C s
# 72 1.076821 3 C s 127 -1.055643 5 O px
# 36 0.962302 2 C px 132 0.919720 5 O py
#
# Vector 225 Occ=0.000000D+00 E= 5.616898D+00
# MO Center= 2.4D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.980060 1 C s 162 1.306920 6 O pz
# 161 1.026350 6 O py 8 0.932944 1 C py
# 158 -0.896511 6 O pz 138 -0.885261 5 O s
# 39 -0.820479 2 C s 6 -0.808185 1 C s
# 57 0.788468 2 C dyz 25 -0.774991 1 C dxy
#
# Vector 226 Occ=0.000000D+00 E= 5.990075D+00
# MO Center= -7.0D-01, -1.0D+00, -9.6D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.870704 2 C s 72 -2.034401 3 C s
# 39 -1.424043 2 C s 160 -1.318976 6 O px
# 132 -1.291926 5 O py 41 -1.179825 2 C py
# 234 1.067441 12 H s 244 -1.035930 13 H s
# 204 -1.022296 9 H s 151 -1.015082 5 O dyy
#
# Vector 227 Occ=0.000000D+00 E= 6.012206D+00
# MO Center= -6.6D-01, -1.1D+00, -1.0D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.106816 2 C s 160 -1.411581 6 O px
# 244 -1.322186 13 H s 234 -1.313299 12 H s
# 132 1.241666 5 O py 56 -0.996973 2 C dyy
# 177 0.953901 6 O dxx 14 0.875299 1 C s
# 156 0.838089 6 O px 151 0.811062 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.918069D+00
# MO Center= -5.4D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.794117 2 C s 14 -2.120893 1 C s
# 146 1.280650 5 O dyz 10 -1.260255 1 C s
# 172 -1.094141 6 O dxy 173 0.844588 6 O dxz
# 72 -0.798308 3 C s 152 -0.802142 5 O dyz
# 45 0.720607 2 C py 41 0.704931 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.953655D+00
# MO Center= -6.9D-01, -1.1D+00, -9.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.416240 5 O dyz 43 1.269827 2 C s
# 72 -1.215748 3 C s 39 1.138072 2 C s
# 172 1.007930 6 O dxy 152 -0.912625 5 O dyz
# 173 -0.835075 6 O dxz 10 -0.791023 1 C s
# 178 -0.639619 6 O dxy 57 0.539782 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033470D+00
# MO Center= -6.3D-01, -1.2D+00, -9.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.355798 3 C s 144 1.254705 5 O dxz
# 10 -1.183806 1 C s 150 -0.898439 5 O dxz
# 43 -0.673972 2 C s 55 -0.633167 2 C dxz
# 174 -0.592135 6 O dyy 176 0.589245 6 O dzz
# 134 -0.581847 5 O s 143 0.547297 5 O dxy
#
# Vector 231 Occ=0.000000D+00 E= 7.052373D+00
# MO Center= -4.7D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.103471 1 C s 144 -1.057231 5 O dxz
# 14 0.977437 1 C s 134 -0.978299 5 O s
# 42 -0.832582 2 C pz 150 0.750935 5 O dxz
# 174 -0.645550 6 O dyy 176 0.648767 6 O dzz
# 173 0.578905 6 O dxz 72 -0.574794 3 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.125845D+00
# MO Center= -1.1D+00, -8.9D-01, -3.3D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.934560 2 C s 134 1.615195 5 O s
# 143 -1.441226 5 O dxy 234 -1.233382 12 H s
# 43 -1.155028 2 C s 136 1.151900 5 O py
# 10 -1.123366 1 C s 149 1.103379 5 O dxy
# 35 -0.948791 2 C s 54 0.869873 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.174113D+00
# MO Center= -3.7D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 -1.878816 6 O s 14 1.799669 1 C s
# 43 -1.634487 2 C s 173 -1.238211 6 O dxz
# 144 -1.108166 5 O dxz 179 0.955741 6 O dxz
# 244 0.949459 13 H s 164 0.873442 6 O px
# 150 0.858222 5 O dxz 175 0.834478 6 O dyz
#
# Vector 234 Occ=0.000000D+00 E= 7.271717D+00
# MO Center= 1.4D-01, -1.6D+00, -2.0D+00, r^2= 8.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.448635 6 O s 43 -2.050337 2 C s
# 175 -1.556435 6 O dyz 181 1.436968 6 O dyz
# 6 -1.279747 1 C s 244 -1.230598 13 H s
# 166 1.156221 6 O pz 134 1.118740 5 O s
# 14 1.091977 1 C s 10 -1.058614 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.298653D+00
# MO Center= -1.2D+00, -8.5D-01, -2.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.371183 5 O s 43 -2.088918 2 C s
# 135 1.408900 5 O px 40 1.303576 2 C px
# 234 -1.290504 12 H s 35 -1.231521 2 C s
# 153 -1.100795 5 O dzz 143 1.055752 5 O dxy
# 138 0.966612 5 O s 68 -0.909551 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487011D+00
# MO Center= -1.0D+00, -9.7D-01, -5.0D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.172615 2 C s 138 -1.665530 5 O s
# 234 -1.658048 12 H s 135 -1.379609 5 O px
# 39 1.311763 2 C s 136 1.243081 5 O py
# 40 -1.106195 2 C px 10 1.032544 1 C s
# 151 1.029151 5 O dyy 72 1.000985 3 C s
#
# Vector 237 Occ=0.000000D+00 E= 7.494626D+00
# MO Center= -1.9D-01, -1.4D+00, -1.6D+00, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.501412 2 C s 244 1.840300 13 H s
# 164 1.535390 6 O px 14 -1.493382 1 C s
# 72 -1.196271 3 C s 45 1.002160 2 C py
# 234 -0.995249 12 H s 171 0.984830 6 O dxx
# 177 -0.968041 6 O dxx 163 -0.915815 6 O s
#
# Vector 238 Occ=0.000000D+00 E= 8.756749D+00
# MO Center= 4.8D-01, 6.1D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.048204 3 C s 64 6.012327 3 C s
# 76 -3.128932 3 C dxx 79 -3.122651 3 C dyy
# 81 -3.116632 3 C dzz 82 -2.747381 3 C dxx
# 87 -2.730979 3 C dzz 85 -2.680209 3 C dyy
# 10 -2.122350 1 C s 72 1.868781 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839601D+00
# MO Center= 2.2D-01, -7.3D-01, -2.4D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.765697 2 C s 10 -6.678766 1 C s
# 35 4.114972 2 C s 68 -3.058079 3 C s
# 6 -2.959974 1 C s 56 -2.688052 2 C dyy
# 53 -2.606722 2 C dxx 47 -2.511300 2 C dxx
# 50 -2.517018 2 C dyy 52 -2.470920 2 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.843094D+00
# MO Center= 4.0D-01, -7.0D-01, -6.3D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.454706 2 C s 10 6.105747 1 C s
# 6 4.820364 1 C s 43 -4.423816 2 C s
# 14 4.332758 1 C s 35 3.319623 2 C s
# 23 -2.556773 1 C dzz 18 -2.527440 1 C dxx
# 21 -2.530208 1 C dyy 24 -2.339549 1 C dxx
#
# Vector 241 Occ=0.000000D+00 E= 1.434173D+01
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.355019 4 Cl s 92 4.869215 4 Cl s
# 90 -3.142706 4 Cl s 113 -2.636922 4 Cl dxx
# 116 -2.644319 4 Cl dyy 118 -2.636628 4 Cl dzz
# 119 -2.111590 4 Cl dxx 124 -2.112092 4 Cl dzz
# 122 -2.078002 4 Cl dyy 109 -1.634166 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776618D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 6.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.693949 6 O s 163 6.196812 6 O s
# 43 -5.149693 2 C s 14 5.022618 1 C s
# 174 -3.302844 6 O dyy 176 -3.301023 6 O dzz
# 171 -3.283967 6 O dxx 167 -3.124956 6 O s
# 180 -2.703471 6 O dyy 182 -2.716852 6 O dzz
#
# Vector 243 Occ=0.000000D+00 E= 1.781685D+01
# MO Center= -1.4D+00, -7.6D-01, 6.1D-03, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.618306 5 O s 134 6.552472 5 O s
# 43 5.697152 2 C s 138 -3.888088 5 O s
# 142 -3.300265 5 O dxx 147 -3.309640 5 O dzz
# 145 -3.292811 5 O dyy 14 -2.921628 1 C s
# 148 -2.791264 5 O dxx 153 -2.770923 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602146D+01
# MO Center= 1.2D-01, 1.9D+00, 9.4D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.237285 4 Cl px 94 3.212028 4 Cl px
# 100 -2.313624 4 Cl px 103 1.270997 4 Cl px
# 99 -1.158605 4 Cl pz 96 -1.149566 4 Cl pz
# 102 0.828227 4 Cl pz 106 -0.618266 4 Cl px
# 105 -0.456658 4 Cl pz 196 -0.426719 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.615068D+01
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.397761 2 C s 99 -3.264718 4 Cl pz
# 96 -3.243002 4 Cl pz 102 2.354918 4 Cl pz
# 72 -2.070003 3 C s 39 -1.864728 2 C s
# 14 -1.736357 1 C s 105 -1.329075 4 Cl pz
# 97 -1.126398 4 Cl px 94 -1.118966 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717879D+01
# MO Center= 1.3D-01, 1.8D+00, 9.4D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.535240 4 Cl py 98 3.525143 4 Cl py
# 101 -2.762855 4 Cl py 104 2.026656 4 Cl py
# 68 1.742102 3 C s 39 1.725273 2 C s
# 93 -1.140110 4 Cl s 70 0.908463 3 C py
# 92 0.780946 4 Cl s 134 -0.686341 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504431D+01
# MO Center= 4.2D-01, -3.4D-02, 1.1D+00, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.661305 3 C s 64 5.180605 3 C s
# 39 4.467947 2 C s 60 -4.214341 3 C s
# 43 -3.414629 2 C s 14 2.966685 1 C s
# 85 -2.864624 3 C dyy 87 -2.712362 3 C dzz
# 82 -2.692580 3 C dxx 79 -2.605440 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.551065D+01
# MO Center= 5.0D-01, -6.3D-01, -7.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.416476 1 C s 39 6.667942 2 C s
# 6 4.692566 1 C s 2 -3.877987 1 C s
# 68 -3.637163 3 C s 14 3.598894 1 C s
# 43 -3.196373 2 C s 24 -2.690965 1 C dxx
# 29 -2.680325 1 C dzz 27 -2.497325 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587155D+01
# MO Center= 1.9D-01, -7.1D-01, -1.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.656272 2 C s 10 -7.027539 1 C s
# 68 -3.937224 3 C s 35 3.779345 2 C s
# 31 -3.758600 2 C s 56 -3.019933 2 C dyy
# 53 -2.895814 2 C dxx 58 -2.838050 2 C dzz
# 2 2.405289 1 C s 50 -2.330186 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.730682D+01
# MO Center= 9.3D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.947259 6 O s 159 5.143818 6 O s
# 14 4.938723 1 C s 43 -4.581927 2 C s
# 155 -4.180678 6 O s 167 -3.269808 6 O s
# 154 2.608031 6 O s 180 -2.376176 6 O dyy
# 182 -2.383820 6 O dzz 177 -2.355628 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771014D+01
# MO Center= -1.3D+00, -8.2D-01, -1.3D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.241842 2 C s 134 6.463894 5 O s
# 130 5.111233 5 O s 138 -4.231430 5 O s
# 14 -4.199751 1 C s 126 -4.212568 5 O s
# 125 2.614980 5 O s 148 -2.506780 5 O dxx
# 151 -2.463356 5 O dyy 153 -2.468949 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211148D+02
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979113 4 Cl s 90 -1.766597 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201353 4 Cl s
# 92 1.088602 4 Cl s 91 0.776469 4 Cl s
# 113 -0.623601 4 Cl dxx 116 -0.625010 4 Cl dyy
# 118 -0.623537 4 Cl dzz 119 -0.469102 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.01710718 y = 0.11632557 z = 0.04901411
#
# moments of inertia (a.u.)
# ------------------
# 1225.478272872401 -53.455677559747 17.010016555179
# -53.455677559747 727.469541554273 -448.242101010345
# 17.010016555179 -448.242101010345 869.134911638826
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.195238 -0.047287 -0.047287 0.289813
# 1 0 1 0 0.102253 -0.494403 -0.494403 1.091059
# 1 0 0 1 0.607015 -0.363394 -0.363394 1.333803
#
# 2 2 0 0 -31.969025 -70.405165 -70.405165 108.841306
# 2 1 1 0 -1.092138 -13.233743 -13.233743 25.375348
# 2 1 0 1 2.856856 4.691116 4.691116 -6.525376
# 2 0 2 0 -36.485316 -192.720852 -192.720852 348.956389
# 2 0 1 1 -3.888140 -114.830955 -114.830955 225.773769
# 2 0 0 2 -34.781368 -165.324062 -165.324062 295.866755
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.239022 -1.218630 -2.199757 -0.000472 -0.000541 -0.000244
# 2 C -0.068955 -1.546810 0.350706 0.000386 0.000964 -0.000235
# 3 C 0.885029 0.184943 2.429391 -0.000130 -0.000689 0.000176
# 4 Cl 0.230555 3.508570 1.763182 0.000155 -0.000046 0.000159
# 5 O -2.745383 -1.405995 0.061436 -0.000168 0.000015 0.000251
# 6 O 0.410588 -3.071720 -3.951176 0.000156 0.000490 -0.000950
# 7 H 3.274468 -1.464802 -1.979870 0.000252 0.000418 0.000587
# 8 H 0.906978 0.687696 -2.931904 0.000284 -0.000065 -0.000402
# 9 H 0.289516 -3.476861 0.998165 -0.000050 -0.000075 0.000063
# 10 H 2.917243 0.033792 2.670935 -0.000111 -0.000043 0.000088
# 11 H -0.065991 -0.208606 4.202281 -0.000084 0.000435 0.000103
# 12 H -3.199502 0.347921 -0.145268 0.000176 -0.000199 0.000061
# 13 H -1.404538 -3.169058 -3.818746 -0.000394 -0.000664 0.000343
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 98.03 |
# ----------------------------------------
# | WALL | 0.12 | 98.05 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 4 -729.30241069 -4.0D-05 0.00059 0.00018 0.00937 0.02739 2151.2
# ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52669 0.00047
# 2 Stretch 1 6 1.41872 0.00059
# 3 Stretch 1 7 1.09118 0.00026
# 4 Stretch 1 8 1.09482 0.00004
# 5 Stretch 2 3 1.51810 0.00012
# 6 Stretch 2 5 1.42650 -0.00005
# 7 Stretch 2 9 1.09385 0.00008
# 8 Stretch 3 4 1.82690 -0.00010
# 9 Stretch 3 10 1.08592 -0.00010
# 10 Stretch 3 11 1.08481 0.00004
# 11 Stretch 5 12 0.96496 -0.00025
# 12 Stretch 6 13 0.96445 0.00045
# 13 Bend 1 2 3 114.90590 0.00031
# 14 Bend 1 2 5 110.44577 -0.00003
# 15 Bend 1 2 9 107.72757 -0.00005
# 16 Bend 1 6 13 107.28898 0.00022
# 17 Bend 2 1 6 111.02643 0.00024
# 18 Bend 2 1 7 109.85686 -0.00028
# 19 Bend 2 1 8 110.17541 0.00013
# 20 Bend 2 3 4 112.22715 0.00019
# 21 Bend 2 3 10 111.72435 -0.00004
# 22 Bend 2 3 11 110.88454 0.00020
# 23 Bend 2 5 12 108.03897 -0.00012
# 24 Bend 3 2 5 112.10977 -0.00013
# 25 Bend 3 2 9 106.20113 -0.00015
# 26 Bend 4 3 10 106.34153 -0.00009
# 27 Bend 4 3 11 105.29335 -0.00021
# 28 Bend 5 2 9 104.74785 0.00002
# 29 Bend 6 1 7 106.98752 0.00013
# 30 Bend 6 1 8 110.86125 -0.00018
# 31 Bend 7 1 8 107.82805 -0.00005
# 32 Bend 10 3 11 110.08932 -0.00006
# 33 Torsion 1 2 3 4 65.10286 -0.00003
# 34 Torsion 1 2 3 10 -54.23823 -0.00001
# 35 Torsion 1 2 3 11 -177.45255 -0.00004
# 36 Torsion 1 2 5 12 -76.70482 -0.00012
# 37 Torsion 2 1 6 13 45.15797 -0.00009
# 38 Torsion 3 2 1 6 174.18249 -0.00008
# 39 Torsion 3 2 1 7 56.04347 -0.00020
# 40 Torsion 3 2 1 8 -62.60883 -0.00005
# 41 Torsion 3 2 5 12 52.83177 0.00017
# 42 Torsion 4 3 2 5 -62.07825 -0.00014
# 43 Torsion 4 3 2 9 -175.91744 -0.00001
# 44 Torsion 5 2 1 6 -57.79494 -0.00002
# 45 Torsion 5 2 1 7 -175.93396 -0.00015
# 46 Torsion 5 2 1 8 65.41374 0.00001
# 47 Torsion 5 2 3 10 178.58067 -0.00012
# 48 Torsion 5 2 3 11 55.36635 -0.00015
# 49 Torsion 6 1 2 9 56.05858 -0.00004
# 50 Torsion 7 1 2 9 -62.08044 -0.00017
# 51 Torsion 7 1 6 13 165.02133 -0.00022
# 52 Torsion 8 1 2 9 179.26726 -0.00001
# 53 Torsion 8 1 6 13 -77.65563 -0.00031
# 54 Torsion 9 2 3 10 64.74148 0.00001
# 55 Torsion 9 2 3 11 -58.47284 -0.00002
# 56 Torsion 9 2 5 12 167.56268 -0.00007
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 2151.2
# Time prior to 1st pass: 2151.2
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024090211 -1.04D+03 9.19D-05 1.32D-04 2184.7
# d= 0,ls=0.0,diis 2 -729.3024297393 -2.07D-05 2.23D-05 3.09D-06 2218.2
# d= 0,ls=0.0,diis 3 -729.3024297303 9.04D-09 1.17D-05 4.49D-06 2251.8
# d= 0,ls=0.0,diis 4 -729.3024301397 -4.09D-07 3.74D-06 1.77D-07 2285.3
#
#
# Total DFT energy = -729.302430139713
# One electron energy = -1615.927574515240
# Coulomb energy = 641.673171854557
# Exchange-Corr. energy = -64.376611792390
# Nuclear repulsion energy = 309.328584313359
#
# Numeric. integr. density = 57.999969266278
#
# Total iterative time = 134.1s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015592D+02
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915373D+01
# MO Center= -1.5D+00, -7.5D-01, 3.3D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463247 5 O s
# 134 0.037200 5 O s 43 0.033520 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913418D+01
# MO Center= 2.2D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463334 6 O s
# 43 -0.038269 2 C s 14 0.034698 1 C s
# 163 0.034557 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025350D+01
# MO Center= 2.2D-02, -7.1D-01, 3.1D-01, r^2= 2.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.531386 2 C s 31 0.425813 2 C s
# 59 0.192814 3 C s 60 0.154709 3 C s
# 39 0.084316 2 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025313D+01
# MO Center= 4.1D-01, -8.8D-03, 1.2D+00, r^2= 2.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.531330 3 C s 60 0.426023 3 C s
# 30 -0.192912 2 C s 31 -0.154509 2 C s
# 68 0.067774 3 C s 39 -0.028792 2 C s
# 64 0.025806 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023064D+01
# MO Center= 6.6D-01, -6.5D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565284 1 C s 2 0.453002 1 C s
# 10 0.071558 1 C s 6 0.028612 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473333D+00
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237569D+00
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.188131 4 Cl py 98 0.321285 4 Cl py
# 94 -0.237636 4 Cl px 96 -0.230964 4 Cl pz
# 97 -0.064258 4 Cl px 99 -0.062452 4 Cl pz
# 101 0.051030 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228320D+00
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.897926 4 Cl px 96 0.778972 4 Cl pz
# 95 0.331030 4 Cl py 97 0.242729 4 Cl px
# 99 0.210575 4 Cl pz 98 0.089487 4 Cl py
# 100 0.037940 4 Cl px 102 0.032905 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.227900D+00
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.928706 4 Cl pz 94 -0.812329 4 Cl px
# 99 0.251047 4 Cl pz 97 -0.219587 4 Cl px
# 102 0.039202 4 Cl pz 100 -0.034294 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057830D+00
# MO Center= -9.4D-01, -7.5D-01, -2.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.450219 5 O s 134 0.297772 5 O s
# 159 0.200059 6 O s 35 0.159673 2 C s
# 126 -0.152488 5 O s 163 0.130071 6 O s
# 125 -0.098923 5 O s 6 0.091606 1 C s
# 233 0.079840 12 H s 155 -0.068079 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026351D+00
# MO Center= -1.2D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.470632 6 O s 163 0.303701 6 O s
# 130 -0.229812 5 O s 155 -0.158291 6 O s
# 134 -0.153265 5 O s 6 0.124463 1 C s
# 43 -0.103735 2 C s 154 -0.102638 6 O s
# 243 0.083362 13 H s 126 0.077411 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.720176D-01
# MO Center= 2.0D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.554837 4 Cl s 91 -0.310735 4 Cl s
# 64 0.271266 3 C s 93 0.210288 4 Cl s
# 90 -0.172242 4 Cl s 130 -0.101270 5 O s
# 60 -0.095169 3 C s 109 0.094269 4 Cl s
# 35 0.088963 2 C s 89 0.084363 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.756068D-01
# MO Center= 1.4D-01, -1.6D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.345563 4 Cl s 35 -0.306613 2 C s
# 6 -0.209727 1 C s 91 -0.192213 4 Cl s
# 64 -0.167113 3 C s 43 0.145755 2 C s
# 93 0.144439 4 Cl s 130 0.136136 5 O s
# 159 0.111443 6 O s 31 0.108451 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.940312D-01
# MO Center= 4.4D-01, -2.6D-01, -8.4D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.319049 1 C s 64 -0.290798 3 C s
# 92 0.231621 4 Cl s 91 -0.130198 4 Cl s
# 159 -0.127876 6 O s 93 0.121268 4 Cl s
# 68 -0.112650 3 C s 2 -0.110320 1 C s
# 38 -0.110113 2 C pz 60 0.099577 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.286543D-01
# MO Center= -1.6D-01, -5.0D-01, 1.6D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.251182 2 C s 64 -0.208445 3 C s
# 43 -0.181992 2 C s 6 -0.167538 1 C s
# 92 0.159020 4 Cl s 131 0.140672 5 O px
# 132 -0.127954 5 O py 234 -0.101641 12 H s
# 93 0.099967 4 Cl s 127 0.095576 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.406715D-01
# MO Center= -4.5D-02, -8.6D-01, -7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.205230 6 O px 156 0.141957 6 O px
# 43 0.135355 2 C s 164 0.132517 6 O px
# 244 -0.129548 13 H s 132 -0.124756 5 O py
# 9 -0.117156 1 C pz 37 -0.110235 2 C py
# 8 -0.109036 1 C py 67 0.107479 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.109105D-01
# MO Center= -1.1D-01, -5.2D-01, -1.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.172151 5 O px 36 0.157110 2 C px
# 135 -0.132835 5 O px 127 -0.117021 5 O px
# 8 -0.112595 1 C py 194 -0.108906 8 H s
# 32 0.107327 2 C px 234 0.103938 12 H s
# 132 0.102097 5 O py 204 0.102038 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.021978D-01
# MO Center= 1.3D-01, -2.9D-01, 5.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.200042 3 C px 214 0.160583 10 H s
# 61 0.142225 3 C px 38 -0.129890 2 C pz
# 132 -0.122594 5 O py 69 0.121409 3 C px
# 134 0.121761 5 O s 213 0.119314 10 H s
# 37 -0.110609 2 C py 14 -0.109815 1 C s
#
# Vector 20 Occ=2.000000D+00 E=-4.618498D-01
# MO Center= 2.3D-01, -4.4D-01, -5.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.153279 1 C py 104 0.147758 4 Cl py
# 160 -0.136866 6 O px 7 0.119206 1 C px
# 162 -0.118299 6 O pz 4 0.105854 1 C py
# 194 0.105002 8 H s 184 0.098097 7 H s
# 244 0.096441 13 H s 38 0.095293 2 C pz
#
# Vector 21 Occ=2.000000D+00 E=-4.600750D-01
# MO Center= 1.5D-01, -3.5D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.167258 3 C pz 224 0.155958 11 H s
# 65 -0.123121 3 C px 223 0.117958 11 H s
# 63 0.116316 3 C pz 71 0.115226 3 C pz
# 162 0.115627 6 O pz 7 -0.105470 1 C px
# 166 0.096588 6 O pz 163 -0.095051 6 O s
#
# Vector 22 Occ=2.000000D+00 E=-4.366946D-01
# MO Center= 5.5D-01, -1.9D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.223232 4 Cl py 161 0.171404 6 O py
# 7 -0.157227 1 C px 184 -0.148321 7 H s
# 95 -0.145871 4 Cl py 66 -0.136027 3 C py
# 165 0.135475 6 O py 9 -0.132100 1 C pz
# 93 0.127149 4 Cl s 157 0.116380 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.043277D-01
# MO Center= -1.8D-01, -1.1D-01, 2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.271705 4 Cl py 131 0.192792 5 O px
# 95 -0.176331 4 Cl py 135 0.158317 5 O px
# 101 0.131616 4 Cl py 127 0.131121 5 O px
# 107 0.127269 4 Cl py 93 0.116956 4 Cl s
# 161 -0.110737 6 O py 66 -0.105554 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.676757D-01
# MO Center= -2.6D-01, -6.9D-01, -2.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.272951 2 C s 72 -0.213266 3 C s
# 132 0.178919 5 O py 162 -0.172660 6 O pz
# 204 0.163111 9 H s 37 -0.159441 2 C py
# 166 -0.152305 6 O pz 136 0.143937 5 O py
# 134 -0.142949 5 O s 105 0.127077 4 Cl pz
#
# Vector 25 Occ=2.000000D+00 E=-3.545094D-01
# MO Center= -2.0D-01, -1.1D+00, -1.0D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.180511 6 O px 133 0.178963 5 O pz
# 163 -0.179404 6 O s 137 0.163905 5 O pz
# 162 0.160235 6 O pz 164 -0.138225 6 O px
# 132 0.136967 5 O py 166 0.136958 6 O pz
# 159 -0.127619 6 O s 156 -0.126978 6 O px
#
# Vector 26 Occ=2.000000D+00 E=-3.278642D-01
# MO Center= -2.5D-02, 1.2D+00, 6.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 105 0.406114 4 Cl pz 43 0.399266 2 C s
# 108 0.282225 4 Cl pz 96 -0.252919 4 Cl pz
# 103 0.226075 4 Cl px 102 0.191487 4 Cl pz
# 72 -0.189436 3 C s 106 0.158948 4 Cl px
# 104 0.150765 4 Cl py 94 -0.140041 4 Cl px
#
# Vector 27 Occ=2.000000D+00 E=-3.207976D-01
# MO Center= 1.5D-01, 1.3D+00, 6.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.424029 4 Cl px 106 0.293446 4 Cl px
# 105 -0.280841 4 Cl pz 94 -0.263343 4 Cl px
# 100 0.199699 4 Cl px 108 -0.196747 4 Cl pz
# 96 0.174904 4 Cl pz 102 -0.132857 4 Cl pz
# 196 0.110115 8 H s 43 -0.107872 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.142816D-01
# MO Center= -4.7D-01, -4.3D-01, -2.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.300604 5 O pz 137 0.291324 5 O pz
# 129 0.208042 5 O pz 103 -0.204771 4 Cl px
# 72 0.196698 3 C s 43 -0.159787 2 C s
# 161 -0.156434 6 O py 106 -0.144587 4 Cl px
# 165 -0.135862 6 O py 94 0.126690 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.810328D-01
# MO Center= 7.8D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.287837 2 C s 162 0.248191 6 O pz
# 166 0.243858 6 O pz 161 -0.228649 6 O py
# 165 -0.213622 6 O py 14 -0.208987 1 C s
# 158 0.171878 6 O pz 105 0.161717 4 Cl pz
# 157 -0.157517 6 O py 133 -0.138278 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.848073D-02
# MO Center= 2.4D-01, 6.9D-01, 9.8D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.810817 3 C s 109 -2.211078 4 Cl s
# 43 -1.187326 2 C s 74 1.107619 3 C py
# 111 0.885806 4 Cl py 216 -0.777640 10 H s
# 196 0.629374 8 H s 68 0.555973 3 C s
# 45 -0.533099 2 C py 226 -0.476306 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.597334D-02
# MO Center= 2.8D-01, -2.3D-01, 7.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.277158 1 C s 72 3.221361 3 C s
# 43 -1.482272 2 C s 226 -1.192106 11 H s
# 206 -0.950377 9 H s 216 -0.923183 10 H s
# 45 -0.792777 2 C py 196 -0.679056 8 H s
# 186 -0.540738 7 H s 236 -0.493745 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.107208D-03
# MO Center= -3.5D-01, -2.4D-02, -4.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.664295 10 H s 72 1.210622 3 C s
# 109 -1.108030 4 Cl s 73 -1.101785 3 C px
# 46 -0.966023 2 C pz 246 -0.960722 13 H s
# 236 -0.929144 12 H s 186 0.698840 7 H s
# 14 -0.668588 1 C s 111 0.625395 4 Cl py
#
# Vector 33 Occ=0.000000D+00 E= 1.141888D-02
# MO Center= 2.7D-01, -6.8D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.747876 1 C s 226 2.491599 11 H s
# 43 -2.256522 2 C s 186 -1.630609 7 H s
# 206 -1.559066 9 H s 45 -1.435244 2 C py
# 72 -1.176524 3 C s 73 0.951978 3 C px
# 236 0.831718 12 H s 75 -0.759310 3 C pz
#
# Vector 34 Occ=0.000000D+00 E= 1.318920D-02
# MO Center= 4.9D-01, -1.1D+00, 2.6D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.681648 9 H s 43 -2.314999 2 C s
# 45 2.078582 2 C py 14 1.483040 1 C s
# 216 -1.337216 10 H s 186 -1.279960 7 H s
# 196 -1.083423 8 H s 226 0.985284 11 H s
# 73 0.832108 3 C px 205 0.744522 9 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.518785D-02
# MO Center= 2.4D-01, 5.2D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.474617 1 C s 43 -7.950778 2 C s
# 196 -4.036031 8 H s 226 -3.411608 11 H s
# 216 2.970562 10 H s 72 2.057665 3 C s
# 45 -1.958514 2 C py 73 -1.870657 3 C px
# 236 1.599351 12 H s 15 -1.388462 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.785677D-02
# MO Center= 6.7D-01, -4.0D-01, 4.3D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.380991 2 C s 72 -11.521129 3 C s
# 216 3.250450 10 H s 186 -2.777668 7 H s
# 75 2.584983 3 C pz 45 2.014033 2 C py
# 246 1.743741 13 H s 15 1.533596 1 C px
# 109 1.282855 4 Cl s 14 -1.196135 1 C s
#
# Vector 37 Occ=0.000000D+00 E= 4.749614D-02
# MO Center= 7.9D-01, -1.3D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 3.893591 7 H s 206 -3.899422 9 H s
# 196 -3.465380 8 H s 43 3.126137 2 C s
# 226 3.130890 11 H s 45 -2.740626 2 C py
# 14 -2.227940 1 C s 75 -1.548207 3 C pz
# 16 1.406781 1 C py 17 -1.339450 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.402653D-02
# MO Center= 5.5D-01, -3.3D-01, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.586627 3 C s 43 -8.607551 2 C s
# 44 -2.682622 2 C px 75 -2.478187 3 C pz
# 186 -2.247497 7 H s 109 -2.107712 4 Cl s
# 15 1.989026 1 C px 45 -1.890726 2 C py
# 196 1.669124 8 H s 73 -1.497010 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.067402D-02
# MO Center= 1.9D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.023671 3 C s 109 -4.295016 4 Cl s
# 43 -3.030124 2 C s 111 2.366710 4 Cl py
# 74 2.320893 3 C py 44 1.542781 2 C px
# 196 -1.428635 8 H s 226 -1.422747 11 H s
# 14 1.407747 1 C s 73 -1.368189 3 C px
#
# Vector 40 Occ=0.000000D+00 E= 8.085984D-02
# MO Center= 2.9D-01, -2.9D-01, 7.1D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.370052 2 C s 14 -9.123354 1 C s
# 72 -7.298113 3 C s 45 5.249777 2 C py
# 206 3.546931 9 H s 75 2.835310 3 C pz
# 17 -2.626819 1 C pz 138 -2.569297 5 O s
# 73 2.312188 3 C px 15 2.025544 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.040860D-02
# MO Center= -1.1D-01, 3.9D-01, -4.0D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.777527 1 C s 43 -3.923581 2 C s
# 15 -3.364641 1 C px 17 3.190764 1 C pz
# 167 -2.302195 6 O s 46 2.178096 2 C pz
# 72 -1.853431 3 C s 206 -1.740696 9 H s
# 138 -1.685260 5 O s 75 1.570484 3 C pz
#
# Vector 42 Occ=0.000000D+00 E= 9.523816D-02
# MO Center= -1.4D-01, -4.3D-01, -1.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.610500 2 C s 72 -8.739658 3 C s
# 14 -8.659611 1 C s 75 4.381637 3 C pz
# 16 2.930680 1 C py 186 2.547395 7 H s
# 167 2.408165 6 O s 216 -2.261349 10 H s
# 44 2.185140 2 C px 109 2.148425 4 Cl s
#
# Vector 43 Occ=0.000000D+00 E= 1.000140D-01
# MO Center= 2.8D-01, -4.0D-01, 4.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.215189 1 C s 206 -4.571985 9 H s
# 186 4.447428 7 H s 216 -3.009635 10 H s
# 43 2.943845 2 C s 72 -2.678845 3 C s
# 109 2.653104 4 Cl s 15 -2.580718 1 C px
# 75 2.505587 3 C pz 17 2.449222 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.088348D-01
# MO Center= 8.7D-01, -2.3D-01, 7.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.124540 3 C s 43 3.795269 2 C s
# 45 -3.520280 2 C py 206 -3.476141 9 H s
# 186 -2.961741 7 H s 15 2.838596 1 C px
# 14 -2.581851 1 C s 226 -2.125832 11 H s
# 46 -1.967932 2 C pz 216 -1.958198 10 H s
#
# Vector 45 Occ=0.000000D+00 E= 1.116124D-01
# MO Center= -6.9D-01, 1.1D+00, 2.6D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.528028 3 C s 43 7.473087 2 C s
# 44 2.813862 2 C px 236 2.728457 12 H s
# 14 -2.175137 1 C s 110 1.776813 4 Cl px
# 206 -1.782276 9 H s 112 1.545748 4 Cl pz
# 109 0.984749 4 Cl s 75 0.733455 3 C pz
#
# Vector 46 Occ=0.000000D+00 E= 1.166135D-01
# MO Center= 8.4D-01, 2.2D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.550968 3 C s 43 -6.459037 2 C s
# 16 -3.606894 1 C py 14 3.320496 1 C s
# 216 -3.144114 10 H s 109 -2.921895 4 Cl s
# 196 2.904943 8 H s 186 -2.628953 7 H s
# 236 1.541633 12 H s 112 -1.505560 4 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 1.190536D-01
# MO Center= -8.6D-03, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -17.634148 3 C s 43 17.489259 2 C s
# 46 9.500189 2 C pz 45 7.368916 2 C py
# 73 5.575224 3 C px 74 5.096362 3 C py
# 216 -4.138689 10 H s 14 -3.286130 1 C s
# 167 2.236592 6 O s 109 -2.153460 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 1.259831D-01
# MO Center= 8.3D-01, -3.3D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.159669 1 C s 226 5.925504 11 H s
# 73 5.725953 3 C px 43 -5.417482 2 C s
# 216 -4.897372 10 H s 72 -4.628856 3 C s
# 186 -3.899311 7 H s 44 -3.581772 2 C px
# 45 2.868049 2 C py 206 2.844414 9 H s
#
# Vector 49 Occ=0.000000D+00 E= 1.277076D-01
# MO Center= 3.9D-01, 5.9D-02, 6.7D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 5.079527 9 H s 45 4.944497 2 C py
# 46 -4.477089 2 C pz 196 -4.170086 8 H s
# 74 -3.756898 3 C py 109 3.702818 4 Cl s
# 186 -3.565580 7 H s 15 3.258979 1 C px
# 226 -2.691146 11 H s 17 -2.621532 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.385202D-01
# MO Center= 5.1D-02, 5.2D-01, -8.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 34.687259 1 C s 43 -22.937291 2 C s
# 46 10.095729 2 C pz 196 -8.421953 8 H s
# 15 -5.324575 1 C px 45 -3.444485 2 C py
# 74 3.197809 3 C py 167 -3.153815 6 O s
# 17 2.498792 1 C pz 236 2.226913 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441407D-01
# MO Center= 3.3D-01, -7.3D-01, 8.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.927130 2 C s 72 -31.365679 3 C s
# 206 -7.648679 9 H s 109 7.484786 4 Cl s
# 14 -6.242696 1 C s 226 4.977835 11 H s
# 44 4.694225 2 C px 196 -3.881142 8 H s
# 17 -3.473805 1 C pz 46 3.153464 2 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.494821D-01
# MO Center= 8.5D-01, -6.2D-01, 3.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.054816 3 C s 14 -14.305009 1 C s
# 43 -9.995008 2 C s 186 7.648565 7 H s
# 45 -7.340326 2 C py 75 -6.781420 3 C pz
# 46 -6.540799 2 C pz 216 -6.114799 10 H s
# 17 -5.595502 1 C pz 226 5.592380 11 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.650167D-01
# MO Center= 1.2D-01, -3.7D-01, -2.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -21.544212 2 C s 14 20.353805 1 C s
# 72 -8.287783 3 C s 46 8.043073 2 C pz
# 109 7.289731 4 Cl s 17 5.724300 1 C pz
# 138 4.159374 5 O s 45 -4.025855 2 C py
# 75 3.362044 3 C pz 226 -3.020358 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.739486D-01
# MO Center= 3.1D-01, -1.3D-01, -5.9D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 40.009508 2 C s 14 -19.006081 1 C s
# 72 -12.713442 3 C s 44 5.803168 2 C px
# 75 5.570209 3 C pz 74 5.063846 3 C py
# 196 -4.352323 8 H s 17 -4.299945 1 C pz
# 109 -3.693928 4 Cl s 39 3.597080 2 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.775772D-01
# MO Center= 5.0D-01, -1.5D-01, 3.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.606841 2 C s 109 -15.086296 4 Cl s
# 14 -13.344677 1 C s 74 8.399621 3 C py
# 44 7.380957 2 C px 72 5.710432 3 C s
# 196 -5.446733 8 H s 17 -5.261691 1 C pz
# 16 4.659738 1 C py 111 4.662644 4 Cl py
#
# Vector 56 Occ=0.000000D+00 E= 1.851528D-01
# MO Center= 3.0D-02, -9.8D-01, -8.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.006695 2 C s 14 -16.788618 1 C s
# 72 -13.372549 3 C s 45 8.077490 2 C py
# 15 4.611141 1 C px 186 -4.621817 7 H s
# 17 -4.187807 1 C pz 206 3.650012 9 H s
# 196 2.934225 8 H s 44 2.744885 2 C px
#
# Vector 57 Occ=0.000000D+00 E= 2.002999D-01
# MO Center= -1.3D-01, -4.7D-01, -6.6D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.739888 2 C s 72 -18.956372 3 C s
# 14 -7.659377 1 C s 73 4.686904 3 C px
# 46 4.515676 2 C pz 75 4.462625 3 C pz
# 45 4.384834 2 C py 74 3.328931 3 C py
# 216 -3.141482 10 H s 196 2.920026 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.183197D-01
# MO Center= 1.3D-01, -5.3D-01, -2.4D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.621322 2 C s 72 -19.509183 3 C s
# 74 7.348821 3 C py 109 -6.686044 4 Cl s
# 45 6.224810 2 C py 46 4.996684 2 C pz
# 75 4.599997 3 C pz 44 3.802095 2 C px
# 10 3.653847 1 C s 73 3.055622 3 C px
#
# Vector 59 Occ=0.000000D+00 E= 2.246323D-01
# MO Center= -3.3D-01, -2.3D-01, -2.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.508786 2 C s 14 -23.058816 1 C s
# 72 -19.031762 3 C s 109 6.752163 4 Cl s
# 39 -5.402510 2 C s 46 -5.156002 2 C pz
# 45 4.865270 2 C py 17 -4.505376 1 C pz
# 15 3.657361 1 C px 75 3.461508 3 C pz
#
# Vector 60 Occ=0.000000D+00 E= 2.283123D-01
# MO Center= -2.6D-01, -6.2D-01, -4.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.352833 1 C s 43 -16.250993 2 C s
# 46 8.460027 2 C pz 72 -7.019690 3 C s
# 17 5.462730 1 C pz 109 -4.683125 4 Cl s
# 45 3.541608 2 C py 74 2.861744 3 C py
# 93 2.601382 4 Cl s 75 2.579960 3 C pz
#
# Vector 61 Occ=0.000000D+00 E= 2.387406D-01
# MO Center= 7.7D-02, -7.1D-01, -6.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.195621 3 C s 43 16.750382 2 C s
# 14 -9.472724 1 C s 46 5.990785 2 C pz
# 10 -5.792985 1 C s 73 5.597594 3 C px
# 39 4.710434 2 C s 226 4.710519 11 H s
# 109 3.356418 4 Cl s 74 3.077419 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.485839D-01
# MO Center= 1.8D-01, -3.5D-01, -5.9D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -23.873047 2 C s 14 23.566569 1 C s
# 72 9.258406 3 C s 68 6.091573 3 C s
# 45 -5.283369 2 C py 17 4.386099 1 C pz
# 39 -4.138991 2 C s 46 3.789188 2 C pz
# 15 -3.584419 1 C px 109 2.638580 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 2.565513D-01
# MO Center= -1.9D-01, -7.4D-01, -7.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.499141 3 C s 43 -15.471900 2 C s
# 109 -6.618963 4 Cl s 75 -5.312382 3 C pz
# 45 -3.727300 2 C py 44 -3.347854 2 C px
# 15 2.390584 1 C px 138 2.269562 5 O s
# 196 2.220934 8 H s 195 2.108393 8 H s
#
# Vector 64 Occ=0.000000D+00 E= 2.674470D-01
# MO Center= -7.6D-02, -9.6D-01, 4.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.373748 3 C s 14 -15.467383 1 C s
# 45 7.146580 2 C py 206 6.987271 9 H s
# 46 -6.475510 2 C pz 109 -6.170823 4 Cl s
# 205 4.350275 9 H s 44 -3.973918 2 C px
# 216 -3.812963 10 H s 235 -3.267382 12 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.694928D-01
# MO Center= 1.0D-01, -2.3D-01, -7.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 32.049330 3 C s 14 -26.516482 1 C s
# 109 -9.680281 4 Cl s 46 -7.044604 2 C pz
# 75 -5.783889 3 C pz 17 -5.553749 1 C pz
# 195 4.519861 8 H s 215 -3.434568 10 H s
# 43 -3.156865 2 C s 10 -3.070980 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.901070D-01
# MO Center= 2.5D-01, -7.6D-01, -1.5D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.685338 3 C s 43 -27.556156 2 C s
# 109 -13.592563 4 Cl s 45 -5.643700 2 C py
# 15 -5.059897 1 C px 75 -4.667850 3 C pz
# 73 -4.557199 3 C px 14 3.828383 1 C s
# 225 -3.664142 11 H s 186 3.494555 7 H s
#
# Vector 67 Occ=0.000000D+00 E= 3.016723D-01
# MO Center= 2.5D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.546880 2 C s 14 -12.330760 1 C s
# 72 -8.858312 3 C s 17 -7.505109 1 C pz
# 44 6.787036 2 C px 196 -5.506732 8 H s
# 74 5.173937 3 C py 186 5.167645 7 H s
# 15 -4.288408 1 C px 46 4.287647 2 C pz
#
# Vector 68 Occ=0.000000D+00 E= 3.157729D-01
# MO Center= 4.7D-03, -7.5D-01, -4.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.351795 3 C s 109 -11.269521 4 Cl s
# 43 9.729360 2 C s 45 6.289786 2 C py
# 46 -5.405787 2 C pz 14 -5.135257 1 C s
# 206 4.432237 9 H s 215 -3.621144 10 H s
# 44 3.585743 2 C px 185 -3.359095 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.468179D-01
# MO Center= -3.3D-01, -1.6D+00, -4.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.554039 1 C s 43 -17.885539 2 C s
# 45 9.248922 2 C py 46 8.450784 2 C pz
# 206 6.956626 9 H s 72 -5.518696 3 C s
# 140 -4.616611 5 O py 186 -4.268793 7 H s
# 235 4.199477 12 H s 205 3.759129 9 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.488696D-01
# MO Center= -3.5D-01, -8.9D-01, -2.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.779222 2 C s 138 -9.501746 5 O s
# 186 -5.826621 7 H s 109 -5.242674 4 Cl s
# 15 4.513508 1 C px 167 -4.497331 6 O s
# 16 -4.224736 1 C py 45 4.226140 2 C py
# 72 4.197679 3 C s 14 4.048153 1 C s
#
# Vector 71 Occ=0.000000D+00 E= 3.529212D-01
# MO Center= -4.5D-01, -8.4D-01, -9.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.681794 2 C s 167 11.417799 6 O s
# 72 -11.277986 3 C s 14 -9.264933 1 C s
# 245 -6.639961 13 H s 138 5.119429 5 O s
# 15 4.811189 1 C px 46 4.678399 2 C pz
# 235 -4.287055 12 H s 45 3.580700 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 3.725959D-01
# MO Center= -9.5D-02, -4.5D-01, -2.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.489870 2 C s 14 -18.935886 1 C s
# 138 -11.860142 5 O s 45 8.931816 2 C py
# 167 7.243080 6 O s 72 -6.366563 3 C s
# 206 4.929744 9 H s 109 -4.857112 4 Cl s
# 39 4.500345 2 C s 73 -4.420989 3 C px
#
# Vector 73 Occ=0.000000D+00 E= 3.822405D-01
# MO Center= 1.9D-01, 1.2D+00, 5.6D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.811184 3 C s 14 -8.730146 1 C s
# 39 -8.772140 2 C s 43 5.333037 2 C s
# 46 -4.883826 2 C pz 45 2.940514 2 C py
# 109 -2.776605 4 Cl s 35 2.628186 2 C s
# 44 -2.548761 2 C px 196 2.356672 8 H s
#
# Vector 74 Occ=0.000000D+00 E= 3.973995D-01
# MO Center= 6.7D-02, 4.8D-01, 1.6D-02, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.013419 1 C s 138 -5.801674 5 O s
# 39 5.114493 2 C s 72 5.009847 3 C s
# 109 -4.394851 4 Cl s 196 -3.594965 8 H s
# 15 -3.401989 1 C px 68 -2.877187 3 C s
# 46 2.862402 2 C pz 73 2.629734 3 C px
#
# Vector 75 Occ=0.000000D+00 E= 4.078358D-01
# MO Center= 1.3D-01, 6.5D-01, 3.8D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.151986 1 C s 43 -11.130755 2 C s
# 45 -8.866594 2 C py 196 -5.748273 8 H s
# 73 -5.059918 3 C px 206 -4.993598 9 H s
# 15 -4.902110 1 C px 39 4.673078 2 C s
# 10 4.279799 1 C s 16 3.997279 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.254056D-01
# MO Center= 1.2D-01, 5.9D-01, 4.9D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.634459 2 C s 109 -7.350241 4 Cl s
# 72 4.763286 3 C s 68 4.456731 3 C s
# 14 -3.944132 1 C s 138 -3.500833 5 O s
# 74 3.477067 3 C py 45 2.846170 2 C py
# 215 -2.702216 10 H s 44 2.242577 2 C px
#
# Vector 77 Occ=0.000000D+00 E= 4.367283D-01
# MO Center= 1.7D-01, 5.7D-01, 5.3D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.606814 2 C s 68 -6.765087 3 C s
# 43 -5.739376 2 C s 10 -4.614111 1 C s
# 72 3.958209 3 C s 235 -2.830473 12 H s
# 75 -2.787986 3 C pz 46 -2.536899 2 C pz
# 138 2.389592 5 O s 74 -2.066397 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.521999D-01
# MO Center= 2.1D-01, 1.1D+00, 8.0D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.039722 1 C s 72 -10.277863 3 C s
# 43 -9.379747 2 C s 109 7.862601 4 Cl s
# 68 -4.441090 3 C s 45 -3.207911 2 C py
# 167 -2.630301 6 O s 10 2.595331 1 C s
# 138 2.599195 5 O s 46 2.355166 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.621812D-01
# MO Center= -1.4D-01, 8.6D-01, -1.3D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.051663 3 C s 68 6.272766 3 C s
# 43 -4.957400 2 C s 39 -4.089936 2 C s
# 138 3.479196 5 O s 235 -3.271180 12 H s
# 109 -3.022774 4 Cl s 64 -1.733577 3 C s
# 185 1.712852 7 H s 108 -1.493224 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.654826D-01
# MO Center= -4.0D-02, 1.2D+00, 8.7D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.255987 2 C s 72 -7.915320 3 C s
# 14 -3.974103 1 C s 39 -3.456131 2 C s
# 68 -3.187918 3 C s 75 2.872214 3 C pz
# 10 2.761369 1 C s 73 -2.568163 3 C px
# 216 2.539080 10 H s 226 -2.512706 11 H s
#
# Vector 81 Occ=0.000000D+00 E= 4.767810D-01
# MO Center= 3.0D-01, -4.8D-01, -2.7D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.476171 1 C s 43 -14.623496 2 C s
# 10 12.134822 1 C s 167 -8.175751 6 O s
# 39 -5.048108 2 C s 68 -4.673055 3 C s
# 196 -4.574507 8 H s 6 -3.640535 1 C s
# 45 -3.419437 2 C py 195 -3.104569 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.982685D-01
# MO Center= 5.0D-01, 5.6D-01, 4.7D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.053078 2 C s 72 -13.144775 3 C s
# 14 -13.063729 1 C s 68 -6.281511 3 C s
# 109 4.713275 4 Cl s 17 -4.060145 1 C pz
# 45 3.936794 2 C py 10 -3.823787 1 C s
# 226 3.627780 11 H s 73 3.403246 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.081213D-01
# MO Center= 4.5D-01, -3.7D-01, 3.6D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.943793 3 C s 43 -17.271072 2 C s
# 39 5.585091 2 C s 68 -4.945427 3 C s
# 45 -4.175466 2 C py 46 -3.259936 2 C pz
# 42 2.695643 2 C pz 11 -2.161435 1 C px
# 226 -2.130183 11 H s 109 -2.047360 4 Cl s
#
# Vector 84 Occ=0.000000D+00 E= 5.206721D-01
# MO Center= 5.3D-01, -1.9D-01, 3.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.537121 2 C s 14 -16.326841 1 C s
# 72 -13.307888 3 C s 10 -11.165365 1 C s
# 68 -6.092146 3 C s 45 5.093758 2 C py
# 39 4.177929 2 C s 138 -3.915586 5 O s
# 74 3.463958 3 C py 109 -3.430734 4 Cl s
#
# Vector 85 Occ=0.000000D+00 E= 5.267433D-01
# MO Center= 2.8D-04, -3.1D-01, 4.3D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.027004 2 C s 72 -9.639778 3 C s
# 10 -8.573186 1 C s 14 -7.053403 1 C s
# 235 -4.364367 12 H s 45 4.120517 2 C py
# 138 3.249639 5 O s 225 -2.933739 11 H s
# 75 2.511174 3 C pz 206 2.314447 9 H s
#
# Vector 86 Occ=0.000000D+00 E= 5.390375D-01
# MO Center= 3.6D-01, -3.8D-01, -1.3D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.297562 1 C s 93 4.038944 4 Cl s
# 39 3.973573 2 C s 245 -3.808486 13 H s
# 68 3.608183 3 C s 72 -3.230318 3 C s
# 216 2.979806 10 H s 10 -2.958665 1 C s
# 185 1.887391 7 H s 13 -1.826399 1 C pz
#
# Vector 87 Occ=0.000000D+00 E= 5.478040D-01
# MO Center= 2.1D-01, -2.7D-01, -8.8D-02, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.019996 2 C s 72 -13.367322 3 C s
# 14 -12.896171 1 C s 39 6.985462 2 C s
# 45 6.383945 2 C py 109 -4.251128 4 Cl s
# 68 -3.645082 3 C s 15 2.947628 1 C px
# 138 -2.941525 5 O s 74 2.909167 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.537132D-01
# MO Center= 6.9D-02, -3.6D-01, 2.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.772465 2 C s 14 7.782613 1 C s
# 43 -7.709760 2 C s 109 7.084998 4 Cl s
# 10 -6.852091 1 C s 72 -4.313942 3 C s
# 138 3.738397 5 O s 42 -3.494370 2 C pz
# 68 -3.400929 3 C s 235 -3.373991 12 H s
#
# Vector 89 Occ=0.000000D+00 E= 5.770348D-01
# MO Center= 1.9D-01, 5.5D-02, -2.0D-02, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 18.291094 3 C s 68 9.749019 3 C s
# 109 -7.921895 4 Cl s 10 -7.659987 1 C s
# 14 -4.140745 1 C s 225 -3.635436 11 H s
# 215 -3.598486 10 H s 195 3.246135 8 H s
# 235 3.190979 12 H s 75 -2.999467 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.822020D-01
# MO Center= 3.8D-01, -4.5D-01, -1.4D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -11.806354 3 C s 43 10.804456 2 C s
# 39 -6.977245 2 C s 14 -5.973866 1 C s
# 45 4.432680 2 C py 13 4.197739 1 C pz
# 15 3.206421 1 C px 93 3.195385 4 Cl s
# 40 -2.982689 2 C px 205 2.972277 9 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.908660D-01
# MO Center= 1.4D-01, -2.0D-01, 7.0D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.294538 3 C s 14 -10.143738 1 C s
# 43 9.794698 2 C s 68 8.807970 3 C s
# 45 7.117470 2 C py 93 -5.929489 4 Cl s
# 39 -5.854462 2 C s 215 -5.634367 10 H s
# 46 -4.662629 2 C pz 109 -3.844169 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.015623D-01
# MO Center= 4.8D-01, -6.8D-01, 3.5D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.087430 1 C s 14 10.103335 1 C s
# 72 7.478398 3 C s 43 -6.209100 2 C s
# 39 -5.578190 2 C s 225 -4.162201 11 H s
# 138 -4.072327 5 O s 185 -4.017957 7 H s
# 245 -3.310889 13 H s 109 -3.216195 4 Cl s
#
# Vector 93 Occ=0.000000D+00 E= 6.186777D-01
# MO Center= 5.4D-02, -4.7D-01, 1.1D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.656507 2 C s 39 10.898281 2 C s
# 72 -10.679732 3 C s 14 -8.985282 1 C s
# 205 -6.406475 9 H s 93 -4.023031 4 Cl s
# 206 -4.029237 9 H s 109 3.539760 4 Cl s
# 138 -2.933925 5 O s 235 -2.933133 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.294767D-01
# MO Center= 3.4D-01, -1.1D-01, -1.6D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.628217 1 C s 43 -10.080862 2 C s
# 68 6.704684 3 C s 46 6.352054 2 C pz
# 93 5.352572 4 Cl s 72 -4.685084 3 C s
# 17 4.229186 1 C pz 109 -4.084389 4 Cl s
# 42 -3.527384 2 C pz 74 3.411558 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.458971D-01
# MO Center= 2.9D-01, -5.4D-01, -2.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.658824 3 C s 43 18.989970 2 C s
# 14 -8.472844 1 C s 109 6.494374 4 Cl s
# 39 -4.432169 2 C s 215 3.728993 10 H s
# 44 3.518623 2 C px 75 3.397858 3 C pz
# 134 2.786004 5 O s 167 2.769425 6 O s
#
# Vector 96 Occ=0.000000D+00 E= 6.509131D-01
# MO Center= 2.2D-01, 5.5D-03, -5.3D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.677293 1 C s 43 5.568511 2 C s
# 10 5.475235 1 C s 195 -5.148846 8 H s
# 39 5.051192 2 C s 167 -4.207024 6 O s
# 68 -3.366159 3 C s 205 -2.828838 9 H s
# 72 -2.701305 3 C s 138 -2.590359 5 O s
#
# Vector 97 Occ=0.000000D+00 E= 6.725527D-01
# MO Center= 1.5D-01, 6.0D-02, 2.5D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.832259 1 C s 39 13.683715 2 C s
# 43 -12.987401 2 C s 72 -10.178059 3 C s
# 109 8.678008 4 Cl s 93 -4.996101 4 Cl s
# 138 -4.246119 5 O s 17 3.906631 1 C pz
# 74 -3.925121 3 C py 35 -3.365098 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.894795D-01
# MO Center= 1.3D-01, -5.2D-01, -3.1D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 14.597032 1 C s 167 -8.853295 6 O s
# 68 6.833774 3 C s 138 -5.858195 5 O s
# 43 4.956617 2 C s 72 4.555763 3 C s
# 6 -4.200198 1 C s 40 -3.977892 2 C px
# 245 3.747972 13 H s 14 -3.638050 1 C s
#
# Vector 99 Occ=0.000000D+00 E= 7.025585D-01
# MO Center= 2.7D-02, -3.7D-01, 6.8D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.761871 3 C s 43 -17.913070 2 C s
# 39 15.947957 2 C s 68 -9.338003 3 C s
# 138 -4.638412 5 O s 46 -4.562764 2 C pz
# 109 -4.442143 4 Cl s 35 -4.253007 2 C s
# 14 -3.893311 1 C s 75 -3.904382 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.234812D-01
# MO Center= -6.7D-02, -7.5D-01, -6.4D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.446232 2 C s 14 -7.761344 1 C s
# 10 6.002612 1 C s 72 -5.132924 3 C s
# 17 -2.731946 1 C pz 45 2.642102 2 C py
# 46 -2.370830 2 C pz 163 -2.302062 6 O s
# 235 -2.125854 12 H s 167 -2.093241 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.503124D-01
# MO Center= 2.9D-02, 1.3D-01, 6.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -7.288364 2 C s 138 -6.827647 5 O s
# 14 6.721392 1 C s 10 5.996178 1 C s
# 39 5.852958 2 C s 167 -4.385293 6 O s
# 72 4.318568 3 C s 235 2.980991 12 H s
# 68 2.946033 3 C s 69 -2.588464 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.133036D-01
# MO Center= -4.3D-01, -1.4D-01, 1.5D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 11.419556 2 C s 10 -10.166243 1 C s
# 68 -5.994247 3 C s 14 -5.704242 1 C s
# 43 4.722785 2 C s 72 4.188148 3 C s
# 167 3.050552 6 O s 6 2.891308 1 C s
# 35 -2.376861 2 C s 134 -2.064386 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.395423D-01
# MO Center= 7.6D-02, 7.1D-01, 5.7D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.616110 3 C s 93 8.251240 4 Cl s
# 43 -6.351386 2 C s 68 -6.042281 3 C s
# 138 4.194870 5 O s 45 -3.599255 2 C py
# 92 -3.161892 4 Cl s 41 -2.581023 2 C py
# 107 -2.375597 4 Cl py 109 -2.318037 4 Cl s
#
# Vector 104 Occ=0.000000D+00 E= 8.532786D-01
# MO Center= 1.1D-01, -4.2D-01, -3.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.486643 2 C s 10 -9.935891 1 C s
# 35 -3.656643 2 C s 93 -3.639435 4 Cl s
# 13 -2.536438 1 C pz 6 2.339256 1 C s
# 40 2.238907 2 C px 68 -2.081736 3 C s
# 56 -2.039302 2 C dyy 53 -1.973799 2 C dxx
#
# Vector 105 Occ=0.000000D+00 E= 8.608627D-01
# MO Center= 1.7D-01, -5.5D-02, 1.3D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.277034 3 C s 14 4.284547 1 C s
# 45 -3.915881 2 C py 43 -3.676534 2 C s
# 64 -3.253121 3 C s 41 -2.893014 2 C py
# 167 -2.592190 6 O s 39 -2.485673 2 C s
# 10 -2.431196 1 C s 206 -2.217544 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.019457D-01
# MO Center= 9.4D-02, -7.6D-01, -3.7D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.898856 1 C s 43 -6.539410 2 C s
# 39 -6.055797 2 C s 72 5.121299 3 C s
# 14 3.983750 1 C s 42 3.783647 2 C pz
# 45 -3.507394 2 C py 6 -3.318455 1 C s
# 167 -3.199046 6 O s 13 2.859471 1 C pz
#
# Vector 107 Occ=0.000000D+00 E= 9.209719D-01
# MO Center= -1.0D-01, -3.8D-01, 1.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.702846 3 C s 39 -5.829216 2 C s
# 138 4.792058 5 O s 93 -4.054099 4 Cl s
# 45 -3.711974 2 C py 10 2.942321 1 C s
# 134 -2.923447 5 O s 41 -2.799289 2 C py
# 109 2.714232 4 Cl s 206 -2.447812 9 H s
#
# Vector 108 Occ=0.000000D+00 E= 9.363187D-01
# MO Center= 3.0D-01, -4.8D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.359729 2 C s 72 -5.015365 3 C s
# 14 -4.658031 1 C s 93 2.592429 4 Cl s
# 40 -2.500501 2 C px 167 2.489248 6 O s
# 134 -2.110653 5 O s 11 1.924873 1 C px
# 13 1.856211 1 C pz 71 1.709552 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.864234D-01
# MO Center= -2.1D-01, -8.8D-01, -7.0D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.231195 2 C s 72 6.386298 3 C s
# 109 -4.364922 4 Cl s 42 -3.170811 2 C pz
# 138 -2.898015 5 O s 13 -2.787767 1 C pz
# 10 -2.651874 1 C s 167 -2.651446 6 O s
# 41 2.570227 2 C py 14 2.459775 1 C s
#
# Vector 110 Occ=0.000000D+00 E= 1.002052D+00
# MO Center= 3.1D-01, -4.6D-01, -1.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.693207 3 C s 10 4.764102 1 C s
# 68 -3.964257 3 C s 134 -3.625360 5 O s
# 12 -3.519683 1 C py 69 2.768641 3 C px
# 43 -2.736303 2 C s 167 -2.601857 6 O s
# 14 2.381477 1 C s 40 -2.376867 2 C px
#
# Vector 111 Occ=0.000000D+00 E= 1.027074D+00
# MO Center= -2.0D-01, -5.1D-01, -8.4D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.763894 2 C s 138 -6.081613 5 O s
# 14 -3.379452 1 C s 167 -3.072065 6 O s
# 40 -2.978649 2 C px 45 2.859989 2 C py
# 109 -2.612412 4 Cl s 72 2.526423 3 C s
# 46 -2.504600 2 C pz 71 -2.014465 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.036324D+00
# MO Center= -4.3D-01, -6.2D-01, -4.0D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.767866 2 C s 14 -8.584425 1 C s
# 39 4.975886 2 C s 10 -4.725489 1 C s
# 46 -3.639123 2 C pz 93 -3.649766 4 Cl s
# 163 2.815588 6 O s 134 -2.710731 5 O s
# 40 -2.476065 2 C px 135 -2.330852 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.077041D+00
# MO Center= 2.9D-01, -4.4D-01, -7.9D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.683400 2 C s 39 5.288581 2 C s
# 68 -4.574354 3 C s 138 -3.813224 5 O s
# 72 -3.045678 3 C s 93 2.910992 4 Cl s
# 42 -2.746101 2 C pz 41 2.651074 2 C py
# 11 2.504767 1 C px 10 -2.394168 1 C s
#
# Vector 114 Occ=0.000000D+00 E= 1.087353D+00
# MO Center= 6.2D-02, -8.5D-01, -5.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.376251 2 C s 72 -3.780554 3 C s
# 138 -3.588160 5 O s 10 3.511650 1 C s
# 163 3.329274 6 O s 68 -3.059731 3 C s
# 206 -2.660579 9 H s 14 -2.637366 1 C s
# 45 -2.323010 2 C py 244 -2.001153 13 H s
#
# Vector 115 Occ=0.000000D+00 E= 1.095627D+00
# MO Center= 1.6D-01, -7.5D-01, -6.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 23.035266 2 C s 14 -17.885503 1 C s
# 10 -7.443561 1 C s 167 6.831729 6 O s
# 138 -5.961428 5 O s 39 5.826096 2 C s
# 72 -5.213041 3 C s 45 5.022843 2 C py
# 68 -3.947477 3 C s 134 3.318771 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.102403D+00
# MO Center= 2.4D-01, -6.8D-01, -3.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.504958 1 C s 43 -6.358963 2 C s
# 10 4.457027 1 C s 134 3.249921 5 O s
# 46 2.762721 2 C pz 11 -2.090702 1 C px
# 45 -1.965990 2 C py 93 1.859161 4 Cl s
# 196 -1.663318 8 H s 6 -1.506719 1 C s
#
# Vector 117 Occ=0.000000D+00 E= 1.115915D+00
# MO Center= -6.4D-01, -8.2D-01, 9.2D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.405663 2 C s 14 -8.664148 1 C s
# 138 -7.997864 5 O s 45 3.994374 2 C py
# 10 -3.358664 1 C s 109 -2.561153 4 Cl s
# 39 2.470764 2 C s 134 2.419889 5 O s
# 15 2.073054 1 C px 93 -1.939633 4 Cl s
#
# Vector 118 Occ=0.000000D+00 E= 1.125195D+00
# MO Center= -1.9D-03, -8.4D-01, -5.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.113825 2 C s 10 -7.302262 1 C s
# 43 5.936351 2 C s 68 -4.617528 3 C s
# 14 -2.901609 1 C s 163 2.248024 6 O s
# 42 -2.131307 2 C pz 134 -1.969651 5 O s
# 12 1.847181 1 C py 35 -1.831123 2 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.148795D+00
# MO Center= 2.6D-01, -8.7D-01, -9.3D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.896197 2 C s 14 10.147251 1 C s
# 163 8.331957 6 O s 10 -6.230930 1 C s
# 167 -4.476193 6 O s 138 3.085992 5 O s
# 46 2.751005 2 C pz 11 2.541516 1 C px
# 159 -2.096888 6 O s 16 -1.814702 1 C py
#
# Vector 120 Occ=0.000000D+00 E= 1.154719D+00
# MO Center= -2.1D-01, -6.6D-01, 1.1D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.842873 2 C s 39 3.733189 2 C s
# 41 -3.465043 2 C py 10 -3.080168 1 C s
# 68 2.908666 3 C s 71 -2.090114 3 C pz
# 205 -2.031744 9 H s 72 -1.754006 3 C s
# 12 1.685924 1 C py 6 1.564485 1 C s
#
# Vector 121 Occ=0.000000D+00 E= 1.177222D+00
# MO Center= -1.4D-01, -1.3D+00, -1.0D+00, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.099446 2 C s 72 -9.222735 3 C s
# 10 -8.013818 1 C s 39 6.251144 2 C s
# 14 -5.533879 1 C s 68 -4.839159 3 C s
# 44 3.977318 2 C px 167 3.666257 6 O s
# 46 3.537110 2 C pz 134 -3.182474 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.191724D+00
# MO Center= -1.1D-01, -6.0D-01, -2.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.977117 2 C s 163 -6.164989 6 O s
# 72 -5.696677 3 C s 14 -4.940145 1 C s
# 45 4.650247 2 C py 134 -3.591781 5 O s
# 68 -3.162313 3 C s 167 3.171889 6 O s
# 15 2.894891 1 C px 41 2.668664 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.218389D+00
# MO Center= 3.4D-01, -4.6D-01, 2.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.147972 3 C s 10 4.755295 1 C s
# 14 4.605400 1 C s 138 -4.542889 5 O s
# 43 -3.870873 2 C s 68 3.267051 3 C s
# 134 3.025958 5 O s 39 -2.913370 2 C s
# 109 -2.368688 4 Cl s 167 -2.301669 6 O s
#
# Vector 124 Occ=0.000000D+00 E= 1.221872D+00
# MO Center= 3.0D-01, -6.1D-01, -4.1D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.129313 3 C s 72 7.049403 3 C s
# 134 -5.768470 5 O s 40 -4.793406 2 C px
# 43 -3.642332 2 C s 71 -2.638550 3 C pz
# 12 -2.317235 1 C py 64 -2.240520 3 C s
# 10 2.166349 1 C s 82 -2.157547 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.228456D+00
# MO Center= 2.1D-01, -3.5D-01, 1.9D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.684247 1 C s 39 -6.705918 2 C s
# 68 4.542938 3 C s 14 4.346274 1 C s
# 43 -4.053808 2 C s 11 -2.628175 1 C px
# 40 2.609880 2 C px 93 -2.581483 4 Cl s
# 167 -2.592700 6 O s 72 2.524221 3 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.263036D+00
# MO Center= -5.7D-02, -6.0D-01, -1.4D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.291966 3 C s 68 6.011029 3 C s
# 43 -5.664526 2 C s 134 2.873998 5 O s
# 42 -2.793254 2 C pz 109 -2.481260 4 Cl s
# 11 2.359516 1 C px 225 -2.274212 11 H s
# 138 -1.844225 5 O s 14 1.635623 1 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.270806D+00
# MO Center= 3.7D-01, -4.6D-01, 9.1D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.050215 2 C s 39 4.509773 2 C s
# 68 -4.486820 3 C s 134 -3.835441 5 O s
# 14 -3.253929 1 C s 10 2.896987 1 C s
# 138 -2.859844 5 O s 40 -2.815138 2 C px
# 64 2.324312 3 C s 82 1.974838 3 C dxx
#
# Vector 128 Occ=0.000000D+00 E= 1.308831D+00
# MO Center= 2.9D-01, -3.0D-01, -3.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.902282 1 C s 43 -4.480462 2 C s
# 72 2.862958 3 C s 35 -2.552560 2 C s
# 70 -2.233362 3 C py 58 -2.175152 2 C dzz
# 13 2.149189 1 C pz 46 1.981253 2 C pz
# 196 -1.945276 8 H s 42 -1.750510 2 C pz
#
# Vector 129 Occ=0.000000D+00 E= 1.314696D+00
# MO Center= 2.6D-01, -4.9D-01, -2.9D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.589035 3 C s 43 5.736208 2 C s
# 10 -5.476308 1 C s 71 -4.118653 3 C pz
# 72 -3.985657 3 C s 64 -3.652192 3 C s
# 14 -2.747734 1 C s 85 -2.666669 3 C dyy
# 138 -2.360401 5 O s 39 -2.249151 2 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.322784D+00
# MO Center= 4.4D-01, -3.9D-01, -1.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.550598 1 C s 10 7.944909 1 C s
# 43 -6.609757 2 C s 72 -4.930968 3 C s
# 39 -3.987710 2 C s 41 -3.504760 2 C py
# 13 3.457040 1 C pz 93 3.266030 4 Cl s
# 215 3.223519 10 H s 109 2.841268 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.363788D+00
# MO Center= 2.3D-01, -5.1D-01, -7.2D-03, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.533758 2 C s 68 -5.306867 3 C s
# 43 -4.476644 2 C s 134 4.446736 5 O s
# 13 4.114919 1 C pz 42 3.641673 2 C pz
# 71 3.495768 3 C pz 163 3.196483 6 O s
# 167 3.002326 6 O s 12 2.702140 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.390820D+00
# MO Center= 1.7D-01, -3.4D-01, -2.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.195951 2 C s 68 4.179063 3 C s
# 163 -3.818917 6 O s 72 -3.490627 3 C s
# 10 -3.198024 1 C s 39 2.369769 2 C s
# 195 2.144633 8 H s 69 -2.073769 3 C px
# 12 -2.047084 1 C py 6 1.927714 1 C s
#
# Vector 133 Occ=0.000000D+00 E= 1.399646D+00
# MO Center= 1.5D-01, -5.4D-01, -2.5D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.800415 1 C s 134 -4.124180 5 O s
# 163 4.077533 6 O s 6 -4.032080 1 C s
# 68 3.560378 3 C s 14 3.138767 1 C s
# 45 -3.020975 2 C py 27 -2.848252 1 C dyy
# 43 -2.861992 2 C s 29 -2.824755 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.412471D+00
# MO Center= -2.1D-02, -8.1D-01, -4.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.832255 1 C s 43 -6.887431 2 C s
# 68 5.919766 3 C s 39 -5.792589 2 C s
# 14 4.530850 1 C s 235 3.276932 12 H s
# 167 -3.018251 6 O s 245 2.941598 13 H s
# 163 -2.664808 6 O s 6 -2.623362 1 C s
#
# Vector 135 Occ=0.000000D+00 E= 1.424924D+00
# MO Center= 6.2D-02, -8.9D-01, -4.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.379935 1 C s 14 8.958606 1 C s
# 72 -5.477454 3 C s 43 -4.300119 2 C s
# 167 -3.345105 6 O s 134 -3.211072 5 O s
# 6 -3.068910 1 C s 109 3.076618 4 Cl s
# 40 -2.552426 2 C px 24 -2.498597 1 C dxx
#
# Vector 136 Occ=0.000000D+00 E= 1.458589D+00
# MO Center= 3.7D-01, -6.5D-01, 1.9D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.265733 3 C s 10 3.965565 1 C s
# 194 3.708003 8 H s 138 3.063162 5 O s
# 27 -2.629367 1 C dyy 163 2.467230 6 O s
# 12 -2.444104 1 C py 40 2.380719 2 C px
# 6 -2.349804 1 C s 42 2.355668 2 C pz
#
# Vector 137 Occ=0.000000D+00 E= 1.463638D+00
# MO Center= 2.3D-01, -6.6D-01, 2.2D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.624716 2 C s 68 -5.506976 3 C s
# 10 5.427704 1 C s 205 -3.409786 9 H s
# 72 -2.730070 3 C s 64 2.557090 3 C s
# 45 -2.467238 2 C py 206 -2.477424 9 H s
# 11 -2.442309 1 C px 87 2.214154 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 1.468461D+00
# MO Center= -2.7D-01, -5.7D-01, 2.4D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.504797 3 C s 42 4.163754 2 C pz
# 39 -3.987828 2 C s 235 3.136494 12 H s
# 43 3.086395 2 C s 64 -3.059823 3 C s
# 134 -2.954018 5 O s 82 -2.562094 3 C dxx
# 138 -2.464575 5 O s 35 2.381270 2 C s
#
# Vector 139 Occ=0.000000D+00 E= 1.481825D+00
# MO Center= 3.3D-01, -3.3D-01, 2.0D-03, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.442052 1 C s 72 -4.891425 3 C s
# 39 -4.058889 2 C s 11 3.361468 1 C px
# 46 2.815408 2 C pz 68 -2.690953 3 C s
# 41 -2.613191 2 C py 35 2.582755 2 C s
# 58 2.501230 2 C dzz 87 2.460679 3 C dzz
#
# Vector 140 Occ=0.000000D+00 E= 1.526326D+00
# MO Center= 8.5D-01, -1.7D-01, 4.1D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.701631 3 C s 14 4.287429 1 C s
# 39 -3.522496 2 C s 85 -3.502826 3 C dyy
# 87 -3.278191 3 C dzz 64 -3.009052 3 C s
# 215 -2.850877 10 H s 185 -2.686112 7 H s
# 82 -2.384650 3 C dxx 10 2.126658 1 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.549883D+00
# MO Center= 2.9D-01, -4.4D-01, -2.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.710810 3 C s 64 3.851874 3 C s
# 68 -3.536106 3 C s 39 -3.514729 2 C s
# 24 3.481099 1 C dxx 184 -3.493766 7 H s
# 82 3.142833 3 C dxx 43 -2.764516 2 C s
# 6 2.659903 1 C s 14 -2.514010 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.572496D+00
# MO Center= 4.8D-01, -5.7D-01, 2.7D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.710469 3 C s 14 -6.727393 1 C s
# 39 5.936379 2 C s 41 -3.842386 2 C py
# 45 -3.763799 2 C py 205 -3.774982 9 H s
# 109 -3.038251 4 Cl s 215 -2.944418 10 H s
# 204 -2.859590 9 H s 214 -2.855531 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.592928D+00
# MO Center= 1.8D-01, -5.8D-01, 7.3D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.512253 2 C s 14 6.913173 1 C s
# 10 6.773849 1 C s 72 -4.834622 3 C s
# 58 -4.253897 2 C dzz 35 -3.914017 2 C s
# 53 -3.519446 2 C dxx 167 -3.029273 6 O s
# 205 -2.981257 9 H s 195 -2.871675 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609601D+00
# MO Center= 1.4D-01, -5.6D-01, 9.8D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.447171 3 C s 10 9.923973 1 C s
# 43 -8.660911 2 C s 167 -4.962683 6 O s
# 138 -4.548010 5 O s 6 -4.434261 1 C s
# 24 -3.665600 1 C dxx 27 -2.849167 1 C dyy
# 29 -2.825472 1 C dzz 224 -2.759494 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.623014D+00
# MO Center= -4.1D-02, -3.7D-01, 1.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.926477 2 C s 68 -9.953348 3 C s
# 43 -6.239019 2 C s 35 -5.617080 2 C s
# 72 5.250682 3 C s 10 -4.738651 1 C s
# 56 -4.615756 2 C dyy 53 -4.219303 2 C dxx
# 41 3.960616 2 C py 64 3.208970 3 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.639901D+00
# MO Center= 2.4D-01, -6.0D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.724361 2 C s 10 -16.349687 1 C s
# 35 -7.443835 2 C s 56 -6.423366 2 C dyy
# 14 5.675558 1 C s 6 5.555229 1 C s
# 58 -5.069624 2 C dzz 68 -4.573568 3 C s
# 27 4.465685 1 C dyy 53 -4.056333 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.696405D+00
# MO Center= -6.8D-02, -5.1D-01, -4.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.711714 1 C s 39 -6.695701 2 C s
# 43 3.244405 2 C s 57 -3.235607 2 C dyz
# 204 -3.224692 9 H s 35 2.776295 2 C s
# 41 -2.735233 2 C py 56 2.658378 2 C dyy
# 42 2.505054 2 C pz 134 2.430171 5 O s
#
# Vector 148 Occ=0.000000D+00 E= 1.802038D+00
# MO Center= 1.1D-01, 1.6D+00, 8.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.667571 4 Cl s 72 8.839521 3 C s
# 109 -7.274178 4 Cl s 43 -5.894971 2 C s
# 68 -5.130707 3 C s 122 -5.154480 4 Cl dyy
# 119 -5.031960 4 Cl dxx 124 -5.028419 4 Cl dzz
# 10 3.709160 1 C s 14 2.761075 1 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860363D+00
# MO Center= -4.2D-01, -8.3D-01, -8.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.205938 2 C s 14 -6.561970 1 C s
# 39 5.175804 2 C s 68 -3.198479 3 C s
# 72 -2.959913 3 C s 41 2.475744 2 C py
# 45 1.664954 2 C py 10 -1.624179 1 C s
# 57 1.608056 2 C dyz 152 -1.288912 5 O dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.904812D+00
# MO Center= -4.4D-01, -1.1D+00, -9.8D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.966516 1 C s 72 -2.849709 3 C s
# 39 -2.102795 2 C s 10 1.828543 1 C s
# 6 -1.455770 1 C s 27 -1.447996 1 C dyy
# 134 -1.432472 5 O s 194 1.384580 8 H s
# 138 1.204799 5 O s 152 -1.172329 5 O dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.005012D+00
# MO Center= -2.0D-01, -1.0D+00, -7.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.365623 3 C s 43 -3.877557 2 C s
# 42 2.071409 2 C pz 46 -1.658043 2 C pz
# 14 -1.622920 1 C s 54 1.369226 2 C dxy
# 224 1.204689 11 H s 39 1.012605 2 C s
# 74 -0.963876 3 C py 150 -0.902003 5 O dxz
#
# Vector 152 Occ=0.000000D+00 E= 2.045010D+00
# MO Center= -3.5D-01, -7.9D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.626023 2 C s 10 3.997657 1 C s
# 68 -3.744399 3 C s 72 -3.641450 3 C s
# 55 2.576658 2 C dxz 24 -2.066773 1 C dxx
# 14 -2.013775 1 C s 25 -1.577284 1 C dxy
# 6 -1.465837 1 C s 109 1.457128 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.121828D+00
# MO Center= -8.3D-01, -7.6D-01, -2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.081834 1 C s 72 3.646032 3 C s
# 134 -2.913787 5 O s 39 -2.688354 2 C s
# 54 -2.350993 2 C dxy 35 2.129101 2 C s
# 204 -1.959298 9 H s 135 -1.713369 5 O px
# 41 -1.678842 2 C py 43 1.497554 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.178738D+00
# MO Center= -1.8D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.412876 1 C s 163 -2.193821 6 O s
# 26 1.890794 1 C dxz 68 1.786307 3 C s
# 138 -1.727962 5 O s 167 -1.581076 6 O s
# 55 1.525032 2 C dxz 10 1.358339 1 C s
# 165 -1.359359 6 O py 43 -1.223459 2 C s
#
# Vector 155 Occ=0.000000D+00 E= 2.232158D+00
# MO Center= 1.8D-01, -1.1D+00, -1.5D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.120770 6 O s 10 -4.432832 1 C s
# 43 -4.400267 2 C s 12 2.250327 1 C py
# 28 -2.181727 1 C dyz 134 1.963082 5 O s
# 14 1.874966 1 C s 165 1.863048 6 O py
# 166 1.753343 6 O pz 164 1.711311 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.273384D+00
# MO Center= -5.5D-01, -2.9D-01, -1.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.511404 2 C s 39 4.303347 2 C s
# 134 -4.162400 5 O s 40 -3.625395 2 C px
# 138 -3.572609 5 O s 163 -3.416545 6 O s
# 135 -2.966704 5 O px 109 -2.701972 4 Cl s
# 68 2.508766 3 C s 45 2.179814 2 C py
#
# Vector 157 Occ=0.000000D+00 E= 2.321469D+00
# MO Center= 3.2D-02, 1.1D+00, 4.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 3.388459 6 O s 244 -3.122411 13 H s
# 43 2.909400 2 C s 103 -1.829493 4 Cl px
# 164 -1.761479 6 O px 134 -1.650403 5 O s
# 100 1.622341 4 Cl px 10 1.334010 1 C s
# 72 -1.293693 3 C s 250 -1.287521 13 H px
#
# Vector 158 Occ=0.000000D+00 E= 2.327262D+00
# MO Center= 1.1D-02, -6.2D-01, -1.0D+00, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.014873 6 O s 244 -6.728293 13 H s
# 164 -3.840328 6 O px 250 -2.760728 13 H px
# 134 -2.631245 5 O s 167 -2.215781 6 O s
# 72 1.927922 3 C s 245 1.912634 13 H s
# 168 1.507599 6 O px 15 -1.392988 1 C px
#
# Vector 159 Occ=0.000000D+00 E= 2.366871D+00
# MO Center= -7.5D-01, -1.6D-01, 6.5D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.505062 2 C s 134 -6.300502 5 O s
# 234 6.304966 12 H s 72 -4.603586 3 C s
# 136 -3.653074 5 O py 14 -2.950761 1 C s
# 241 -2.498092 12 H py 244 1.950617 13 H s
# 164 1.571822 6 O px 39 -1.477247 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.375885D+00
# MO Center= 3.2D-02, 1.5D+00, 7.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.654987 2 C s 39 -4.014813 2 C s
# 72 -3.389046 3 C s 14 -3.308987 1 C s
# 105 -1.942284 4 Cl pz 102 1.640800 4 Cl pz
# 134 1.584416 5 O s 41 -1.335905 2 C py
# 108 1.286671 4 Cl pz 56 1.205282 2 C dyy
#
# Vector 161 Occ=0.000000D+00 E= 2.425452D+00
# MO Center= 9.3D-02, 1.7D+00, 9.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.456156 2 C s 39 4.876380 2 C s
# 14 -3.954127 1 C s 10 -2.723164 1 C s
# 68 -2.711728 3 C s 134 -2.258157 5 O s
# 115 1.834284 4 Cl dxz 72 -1.522111 3 C s
# 121 -1.354586 4 Cl dxz 45 1.323582 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.448716D+00
# MO Center= -1.5D-01, 1.2D+00, 6.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.522962 2 C s 134 4.600727 5 O s
# 68 -3.894418 3 C s 234 -3.791510 12 H s
# 136 2.226557 5 O py 35 -2.088657 2 C s
# 10 -1.743941 1 C s 71 1.605785 3 C pz
# 53 -1.517211 2 C dxx 241 1.486010 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.460544D+00
# MO Center= -6.9D-02, 8.9D-01, 6.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.216947 2 C s 10 -3.076068 1 C s
# 138 -2.835635 5 O s 35 -2.606172 2 C s
# 56 -2.328543 2 C dyy 68 -2.205448 3 C s
# 43 1.948756 2 C s 58 -1.938009 2 C dzz
# 104 1.867457 4 Cl py 72 1.845841 3 C s
#
# Vector 164 Occ=0.000000D+00 E= 2.529898D+00
# MO Center= 1.2D-01, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.264134 2 C s 14 -2.329667 1 C s
# 114 -1.444626 4 Cl dxy 138 -1.386222 5 O s
# 120 1.270872 4 Cl dxy 45 1.234212 2 C py
# 40 -1.157845 2 C px 215 -1.155550 10 H s
# 73 1.122500 3 C px 214 0.966761 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.603242D+00
# MO Center= 1.1D-01, 1.4D+00, 8.0D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.956090 2 C s 138 -2.377004 5 O s
# 10 -2.040791 1 C s 35 -1.944256 2 C s
# 163 1.890435 6 O s 41 1.832769 2 C py
# 68 -1.787597 3 C s 56 -1.626904 2 C dyy
# 72 1.511122 3 C s 123 -1.493788 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.639286D+00
# MO Center= 1.6D-01, -7.6D-01, -1.1D+00, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.976474 1 C s 43 -4.729653 2 C s
# 10 3.163858 1 C s 93 2.356008 4 Cl s
# 167 -2.292499 6 O s 184 2.001830 7 H s
# 163 1.709338 6 O s 45 -1.670933 2 C py
# 11 -1.597316 1 C px 194 -1.576416 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.688810D+00
# MO Center= -1.5D-01, 7.7D-01, 5.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.249518 4 Cl s 43 -5.254775 2 C s
# 68 -4.866345 3 C s 39 3.360556 2 C s
# 14 2.690435 1 C s 138 2.357520 5 O s
# 134 -1.925757 5 O s 119 -1.716807 4 Cl dxx
# 124 -1.689103 4 Cl dzz 92 -1.532970 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712419D+00
# MO Center= -5.2D-01, -1.7D-01, -2.4D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.671506 2 C s 72 -9.361401 3 C s
# 14 -8.000965 1 C s 39 -5.503590 2 C s
# 45 3.217134 2 C py 134 2.109079 5 O s
# 93 2.047450 4 Cl s 138 -1.921038 5 O s
# 224 -1.638816 11 H s 15 1.551188 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.774558D+00
# MO Center= 5.0D-01, -3.6D-01, 7.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.269397 3 C s 214 3.244279 10 H s
# 204 -2.906171 9 H s 68 -2.613415 3 C s
# 138 -2.126932 5 O s 109 -2.107553 4 Cl s
# 41 -1.699483 2 C py 43 -1.591909 2 C s
# 163 -1.541318 6 O s 184 1.547484 7 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.804082D+00
# MO Center= 1.9D-01, -7.7D-02, 4.8D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.652447 11 H s 69 2.415373 3 C px
# 14 -2.013171 1 C s 194 -2.005390 8 H s
# 214 -1.844908 10 H s 71 -1.624644 3 C pz
# 39 1.448568 2 C s 163 -1.431512 6 O s
# 134 -1.284258 5 O s 244 -1.248125 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.849296D+00
# MO Center= 8.2D-01, -6.1D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.254811 1 C s 184 3.880982 7 H s
# 43 -3.201942 2 C s 68 2.808528 3 C s
# 11 -2.039705 1 C px 41 -2.046538 2 C py
# 10 -1.998196 1 C s 204 -1.396359 9 H s
# 42 -1.239934 2 C pz 194 1.237016 8 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.917367D+00
# MO Center= 8.6D-02, -2.9D-01, -3.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.903318 2 C s 194 -2.413850 8 H s
# 224 -2.410010 11 H s 72 -2.244728 3 C s
# 35 -2.195114 2 C s 184 1.863566 7 H s
# 134 -1.752596 5 O s 244 -1.655648 13 H s
# 12 1.570588 1 C py 56 -1.374944 2 C dyy
#
# Vector 173 Occ=0.000000D+00 E= 3.014892D+00
# MO Center= 2.7D-01, -9.1D-01, 2.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.585847 9 H s 41 3.657303 2 C py
# 14 3.052621 1 C s 134 -2.208930 5 O s
# 43 -1.589808 2 C s 56 -1.426650 2 C dyy
# 72 1.312227 3 C s 214 1.203234 10 H s
# 203 -1.156857 9 H s 57 1.059751 2 C dyz
#
# Vector 174 Occ=0.000000D+00 E= 3.047397D+00
# MO Center= 4.4D-01, -3.2D-01, 8.9D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.218673 2 C s 194 -3.315586 8 H s
# 14 -3.162206 1 C s 10 2.953350 1 C s
# 68 -2.953274 3 C s 72 -2.780080 3 C s
# 214 2.656348 10 H s 163 -2.281119 6 O s
# 167 2.213403 6 O s 184 -2.042666 7 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.137479D+00
# MO Center= 2.1D-01, -7.4D-01, 1.3D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.467100 1 C s 204 -3.195055 9 H s
# 224 -3.136739 11 H s 41 -2.583499 2 C py
# 167 -2.484148 6 O s 68 2.358658 3 C s
# 14 2.264768 1 C s 72 -2.274438 3 C s
# 43 1.905021 2 C s 138 -1.837519 5 O s
#
# Vector 176 Occ=0.000000D+00 E= 3.190258D+00
# MO Center= 2.2D-02, -3.8D-01, 5.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.836132 5 O s 43 3.183731 2 C s
# 214 -2.563983 10 H s 138 -2.458168 5 O s
# 10 1.553633 1 C s 69 1.517825 3 C px
# 151 -1.449212 5 O dyy 68 1.279059 3 C s
# 153 -1.285259 5 O dzz 72 -1.175289 3 C s
#
# Vector 177 Occ=0.000000D+00 E= 3.200442D+00
# MO Center= 5.0D-01, -7.5D-01, -7.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.789607 1 C s 163 5.421179 6 O s
# 43 -5.300124 2 C s 39 3.483273 2 C s
# 167 -3.315692 6 O s 68 -2.673994 3 C s
# 177 -1.707267 6 O dxx 194 -1.684175 8 H s
# 180 -1.560160 6 O dyy 10 -1.516591 1 C s
#
# Vector 178 Occ=0.000000D+00 E= 3.273434D+00
# MO Center= 4.0D-01, -7.3D-01, -8.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.230782 2 C s 163 -5.213399 6 O s
# 14 -4.839910 1 C s 167 3.173276 6 O s
# 72 -3.011137 3 C s 214 -1.590407 10 H s
# 204 -1.488429 9 H s 177 1.440943 6 O dxx
# 244 1.386950 13 H s 180 1.221373 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.304649D+00
# MO Center= -5.4D-01, -5.2D-01, -1.7D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.871991 5 O s 138 -5.127080 5 O s
# 43 4.414661 2 C s 151 -2.110725 5 O dyy
# 163 2.069657 6 O s 153 -2.031459 5 O dzz
# 148 -1.968557 5 O dxx 184 1.966885 7 H s
# 10 -1.951351 1 C s 14 -1.761698 1 C s
#
# Vector 180 Occ=0.000000D+00 E= 3.349483D+00
# MO Center= 4.5D-01, 5.0D-02, 5.9D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.506794 3 C py 42 2.463134 2 C pz
# 10 2.171173 1 C s 134 -1.830581 5 O s
# 66 1.696668 3 C py 41 1.660343 2 C py
# 104 1.622037 4 Cl py 86 -1.503469 3 C dyz
# 93 -1.436721 4 Cl s 39 1.419906 2 C s
#
# Vector 181 Occ=0.000000D+00 E= 3.366115D+00
# MO Center= 4.0D-01, -2.3D-01, 4.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.353418 6 O s 68 -3.695216 3 C s
# 72 -3.148765 3 C s 10 -3.114774 1 C s
# 214 -2.703335 10 H s 64 2.280236 3 C s
# 224 -2.135989 11 H s 82 2.083917 3 C dxx
# 194 2.025930 8 H s 138 1.663085 5 O s
#
# Vector 182 Occ=0.000000D+00 E= 3.405036D+00
# MO Center= 3.9D-01, -4.6D-01, -1.5D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.614127 1 C s 43 -2.993792 2 C s
# 13 2.776931 1 C pz 163 2.672481 6 O s
# 68 -2.530994 3 C s 39 -2.280151 2 C s
# 64 2.186798 3 C s 14 2.130489 1 C s
# 42 2.123553 2 C pz 72 1.878411 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.457554D+00
# MO Center= 4.0D-01, -3.6D-01, 2.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.470005 2 C s 163 -4.646636 6 O s
# 14 -3.685278 1 C s 72 -1.740263 3 C s
# 184 1.704002 7 H s 138 -1.598064 5 O s
# 39 -1.405434 2 C s 134 1.372235 5 O s
# 28 1.343653 1 C dyz 7 -1.184777 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.482676D+00
# MO Center= 1.5D-01, -5.8D-01, 3.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.315414 5 O s 43 -3.448132 2 C s
# 163 3.193316 6 O s 40 2.716913 2 C px
# 14 2.655277 1 C s 135 1.796199 5 O px
# 36 1.721279 2 C px 72 1.674383 3 C s
# 39 -1.588487 2 C s 214 1.508700 10 H s
#
# Vector 185 Occ=0.000000D+00 E= 3.499351D+00
# MO Center= 3.1D-01, -2.6D-01, 6.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.605588 5 O s 39 -1.492885 2 C s
# 72 1.410265 3 C s 138 -1.307267 5 O s
# 163 -1.173438 6 O s 86 1.166968 3 C dyz
# 41 1.154805 2 C py 135 1.122135 5 O px
# 10 1.103722 1 C s 84 -1.063805 3 C dxz
#
# Vector 186 Occ=0.000000D+00 E= 3.512104D+00
# MO Center= 4.4D-01, -3.5D-01, 9.1D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.929056 2 C s 72 -3.764076 3 C s
# 68 2.660880 3 C s 224 -2.615922 11 H s
# 42 -1.987268 2 C pz 65 -1.692160 3 C px
# 25 -1.510644 1 C dxy 10 -1.430830 1 C s
# 41 -1.431496 2 C py 11 1.417086 1 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.534750D+00
# MO Center= 3.5D-01, -3.4D-01, 3.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.543484 1 C s 204 2.626475 9 H s
# 72 -2.448540 3 C s 214 2.324263 10 H s
# 134 2.270004 5 O s 35 -1.972543 2 C s
# 138 -1.855974 5 O s 83 1.552305 3 C dxy
# 64 -1.526543 3 C s 69 -1.482169 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563516D+00
# MO Center= 4.2D-01, -5.2D-01, -2.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.254784 1 C s 163 3.092143 6 O s
# 39 -2.888797 2 C s 43 -2.342766 2 C s
# 68 2.274200 3 C s 13 2.167381 1 C pz
# 224 2.128302 11 H s 71 -2.072990 3 C pz
# 194 1.992991 8 H s 184 -1.882855 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.594990D+00
# MO Center= 4.8D-01, -4.1D-01, -2.0D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.558035 3 C s 194 2.813028 8 H s
# 12 -2.097853 1 C py 39 2.012720 2 C s
# 41 1.874147 2 C py 8 -1.741307 1 C py
# 109 -1.509423 4 Cl s 184 -1.511760 7 H s
# 214 1.472441 10 H s 11 1.427950 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.624842D+00
# MO Center= 3.9D-01, -4.5D-01, -1.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -4.198597 2 C s 10 4.030011 1 C s
# 163 -2.017413 6 O s 55 1.949528 2 C dxz
# 28 1.826404 1 C dyz 35 1.700500 2 C s
# 41 -1.564618 2 C py 42 1.571927 2 C pz
# 83 1.476615 3 C dxy 69 -1.326710 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.643034D+00
# MO Center= 2.7D-01, -6.8D-01, -2.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.359898 2 C s 10 6.024561 1 C s
# 43 -4.926840 2 C s 14 3.882936 1 C s
# 6 -3.401129 1 C s 68 3.378031 3 C s
# 167 -2.905531 6 O s 194 2.849838 8 H s
# 57 -2.726723 2 C dyz 214 -2.431742 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.671652D+00
# MO Center= 3.1D-01, -7.3D-01, -5.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.412048 2 C dxz 14 -2.083793 1 C s
# 7 -1.633018 1 C px 40 -1.545863 2 C px
# 13 1.454267 1 C pz 29 1.441268 1 C dzz
# 42 1.402982 2 C pz 72 1.357913 3 C s
# 184 1.218727 7 H s 38 1.109995 2 C pz
#
# Vector 193 Occ=0.000000D+00 E= 3.675151D+00
# MO Center= 1.5D-01, -7.0D-01, -5.3D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.373343 5 O s 43 1.846287 2 C s
# 58 1.786804 2 C dzz 54 -1.709076 2 C dxy
# 26 1.578892 1 C dxz 184 1.536770 7 H s
# 24 -1.498834 1 C dxx 163 -1.468851 6 O s
# 6 -1.325300 1 C s 42 -1.274924 2 C pz
#
# Vector 194 Occ=0.000000D+00 E= 3.683956D+00
# MO Center= 4.6D-01, -4.4D-01, -1.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.686141 3 C s 14 2.435263 1 C s
# 72 -1.559719 3 C s 57 -1.499329 2 C dyz
# 224 -1.433114 11 H s 43 -1.232149 2 C s
# 25 1.162267 1 C dxy 163 1.165998 6 O s
# 71 -1.093583 3 C pz 10 -0.985597 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.710239D+00
# MO Center= 1.8D-01, -6.2D-01, 9.3D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.169125 10 H s 57 2.009108 2 C dyz
# 194 1.894315 8 H s 54 -1.796149 2 C dxy
# 84 -1.799671 3 C dxz 43 1.760668 2 C s
# 224 -1.692422 11 H s 65 -1.434613 3 C px
# 28 1.414814 1 C dyz 14 -1.246272 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.739653D+00
# MO Center= 1.6D-01, -5.3D-01, -5.9D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 -3.794111 9 H s 56 3.662761 2 C dyy
# 134 3.571600 5 O s 39 -3.305177 2 C s
# 184 -2.785726 7 H s 35 2.449987 2 C s
# 24 2.003251 1 C dxx 40 1.796329 2 C px
# 43 -1.732067 2 C s 68 -1.705047 3 C s
#
# Vector 197 Occ=0.000000D+00 E= 3.822440D+00
# MO Center= -1.5D-01, -3.7D-01, -5.9D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.710082 2 C s 58 -1.875410 2 C dzz
# 214 1.403753 10 H s 25 1.357050 1 C dxy
# 83 1.355320 3 C dxy 65 -1.321447 3 C px
# 35 -1.298575 2 C s 14 1.253564 1 C s
# 40 -1.249958 2 C px 69 -1.195948 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.861932D+00
# MO Center= -5.1D-01, -1.5D+00, -1.5D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.232900 2 C s 14 -3.491783 1 C s
# 39 3.265559 2 C s 10 -2.178444 1 C s
# 72 1.315316 3 C s 109 -1.215121 4 Cl s
# 17 -1.138595 1 C pz 42 -1.112476 2 C pz
# 248 -0.925163 13 H py 54 -0.852177 2 C dxy
#
# Vector 199 Occ=0.000000D+00 E= 3.885593D+00
# MO Center= -2.7D-01, -3.0D-01, 2.1D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.347945 1 C s 68 -2.342469 3 C s
# 72 -2.157611 3 C s 43 1.542660 2 C s
# 39 1.389416 2 C s 54 -1.319203 2 C dxy
# 64 1.290920 3 C s 10 1.242989 1 C s
# 57 -1.077554 2 C dyz 28 0.985609 1 C dyz
#
# Vector 200 Occ=0.000000D+00 E= 3.908861D+00
# MO Center= 2.1D-01, -3.0D-01, 1.5D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.070846 2 C s 39 2.676922 2 C s
# 72 -2.376325 3 C s 14 -1.877945 1 C s
# 68 -1.755849 3 C s 134 -1.741214 5 O s
# 205 -1.005185 9 H s 58 -0.910669 2 C dzz
# 69 0.790612 3 C px 163 0.793235 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.955304D+00
# MO Center= 5.6D-01, -2.4D-01, 1.0D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.690051 2 C s 14 -2.141635 1 C s
# 72 -2.043317 3 C s 39 1.518826 2 C s
# 69 -1.360397 3 C px 138 -1.139346 5 O s
# 41 -1.092504 2 C py 205 -0.993855 9 H s
# 44 0.926142 2 C px 215 0.918638 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.989440D+00
# MO Center= 7.3D-01, -3.2D-01, -5.4D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.089010 2 C s 72 -2.202768 3 C s
# 39 0.990151 2 C s 163 0.923021 6 O s
# 45 0.839329 2 C py 25 0.771462 1 C dxy
# 188 0.773008 7 H py 191 -0.774550 7 H py
# 93 -0.764629 4 Cl s 195 -0.739769 8 H s
#
# Vector 203 Occ=0.000000D+00 E= 4.027359D+00
# MO Center= 7.2D-01, -4.9D-01, -9.7D-03, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.223434 2 C s 72 -1.460225 3 C s
# 204 -1.224582 9 H s 41 -1.184657 2 C py
# 205 -0.932010 9 H s 14 -0.792218 1 C s
# 12 0.754505 1 C py 163 -0.755487 6 O s
# 69 -0.748519 3 C px 10 0.728525 1 C s
#
# Vector 204 Occ=0.000000D+00 E= 4.045613D+00
# MO Center= -1.3D-01, -5.5D-01, 2.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.031283 2 C s 72 -3.440458 3 C s
# 134 -2.416222 5 O s 40 -2.091207 2 C px
# 10 1.930100 1 C s 14 -1.908761 1 C s
# 41 -1.568530 2 C py 39 -1.434138 2 C s
# 135 -1.170615 5 O px 68 1.116635 3 C s
#
# Vector 205 Occ=0.000000D+00 E= 4.078469D+00
# MO Center= 1.7D-01, -7.1D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.868135 3 C s 43 -2.882693 2 C s
# 39 -1.919049 2 C s 10 1.840096 1 C s
# 42 1.710753 2 C pz 11 -1.463907 1 C px
# 109 -1.065528 4 Cl s 184 1.043642 7 H s
# 224 -0.895408 11 H s 138 -0.881062 5 O s
#
# Vector 206 Occ=0.000000D+00 E= 4.103430D+00
# MO Center= 1.1D-01, -5.7D-01, -9.8D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.018280 2 C s 72 -1.829814 3 C s
# 14 -1.703964 1 C s 39 1.590434 2 C s
# 68 -1.372383 3 C s 224 1.040034 11 H s
# 167 0.925752 6 O s 10 -0.900113 1 C s
# 36 -0.884189 2 C px 109 0.807439 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.126850D+00
# MO Center= -3.7D-02, -8.5D-01, -6.6D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.079985 1 C s 10 2.008802 1 C s
# 72 -1.644902 3 C s 184 1.314310 7 H s
# 12 1.112830 1 C py 194 -1.098357 8 H s
# 204 -1.072089 9 H s 46 1.051014 2 C pz
# 39 -0.944858 2 C s 70 -0.876721 3 C py
#
# Vector 208 Occ=0.000000D+00 E= 4.163531D+00
# MO Center= 4.3D-01, -4.0D-01, 4.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.843654 3 C s 39 -2.124415 2 C s
# 71 -1.779918 3 C pz 134 1.597667 5 O s
# 72 -1.371630 3 C s 64 -1.325147 3 C s
# 163 -1.310953 6 O s 93 -1.264585 4 Cl s
# 14 1.205338 1 C s 82 -1.122783 3 C dxx
#
# Vector 209 Occ=0.000000D+00 E= 4.200478D+00
# MO Center= -7.6D-02, -5.6D-01, -3.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.552559 1 C s 14 2.489724 1 C s
# 68 1.921138 3 C s 43 -1.908958 2 C s
# 39 -1.848892 2 C s 41 -1.494874 2 C py
# 235 1.470823 12 H s 204 -1.443413 9 H s
# 35 1.055514 2 C s 6 -1.046068 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.204326D+00
# MO Center= 3.3D-01, -6.8D-01, -8.3D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.363574 1 C s 39 -1.858589 2 C s
# 11 -1.518555 1 C px 12 -1.473867 1 C py
# 42 1.466220 2 C pz 68 1.449699 3 C s
# 72 1.420168 3 C s 163 -1.345393 6 O s
# 14 -1.328822 1 C s 13 -1.274436 1 C pz
#
# Vector 211 Occ=0.000000D+00 E= 4.228224D+00
# MO Center= 4.9D-01, -2.4D-01, 5.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.382508 3 C s 68 2.329576 3 C s
# 14 -1.797149 1 C s 39 -1.731952 2 C s
# 10 -1.614328 1 C s 163 1.348125 6 O s
# 204 -1.141746 9 H s 40 1.110891 2 C px
# 134 1.104648 5 O s 42 1.055326 2 C pz
#
# Vector 212 Occ=0.000000D+00 E= 4.248387D+00
# MO Center= -1.6D-01, -1.2D+00, -1.4D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.587917 3 C s 245 1.855886 13 H s
# 14 -1.820016 1 C s 163 -1.737305 6 O s
# 109 -1.487474 4 Cl s 12 -1.364791 1 C py
# 235 1.209435 12 H s 68 1.092976 3 C s
# 41 1.048098 2 C py 177 0.944107 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.288698D+00
# MO Center= -7.6D-01, -8.0D-01, -6.0D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.059151 2 C s 134 3.250190 5 O s
# 39 -2.333083 2 C s 14 -2.258351 1 C s
# 72 -1.890525 3 C s 40 1.437177 2 C px
# 204 -1.221839 9 H s 235 -1.226558 12 H s
# 151 -1.087035 5 O dyy 93 -1.045765 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.294959D+00
# MO Center= 9.2D-02, -5.7D-02, -6.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.577629 2 C s 39 4.831038 2 C s
# 41 3.226713 2 C py 35 -2.375325 2 C s
# 14 -2.183141 1 C s 204 1.965406 9 H s
# 72 -1.946130 3 C s 45 1.835504 2 C py
# 56 -1.816388 2 C dyy 68 -1.633390 3 C s
#
# Vector 215 Occ=0.000000D+00 E= 4.347666D+00
# MO Center= 1.1D-01, -1.1D+00, -3.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.787683 3 C s 14 -2.123092 1 C s
# 68 1.668462 3 C s 42 -1.481560 2 C pz
# 184 1.454281 7 H s 39 1.338005 2 C s
# 38 1.070466 2 C pz 235 -0.943046 12 H s
# 6 -0.937041 1 C s 11 -0.918366 1 C px
#
# Vector 216 Occ=0.000000D+00 E= 4.576190D+00
# MO Center= 1.5D-01, 1.6D+00, 8.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.992546 4 Cl s 92 6.345101 4 Cl s
# 119 -4.476377 4 Cl dxx 124 -4.460893 4 Cl dzz
# 122 -4.419702 4 Cl dyy 109 -3.983049 4 Cl s
# 91 -3.684182 4 Cl s 113 -3.139717 4 Cl dxx
# 116 -3.135623 4 Cl dyy 118 -3.145908 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.607220D+00
# MO Center= 5.3D-01, -3.4D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -3.277743 4 Cl s 72 2.993040 3 C s
# 43 2.062516 2 C s 68 1.996240 3 C s
# 92 -1.570287 4 Cl s 205 -1.366781 9 H s
# 215 -1.274746 10 H s 124 1.247790 4 Cl dzz
# 119 1.179964 4 Cl dxx 41 -1.132827 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.804379D+00
# MO Center= 6.0D-01, -3.7D-01, 5.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.647941 3 C s 14 -2.292441 1 C s
# 43 -1.538884 2 C s 38 -1.522127 2 C pz
# 109 -1.524898 4 Cl s 42 -1.067410 2 C pz
# 67 -0.940976 3 C pz 215 -0.908687 10 H s
# 6 -0.891647 1 C s 9 -0.862937 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.950009D+00
# MO Center= 1.7D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.076889 2 C s 72 -3.338962 3 C s
# 39 -1.709283 2 C s 14 -1.608720 1 C s
# 205 -1.424490 9 H s 37 1.220386 2 C py
# 68 1.186279 3 C s 206 -1.089256 9 H s
# 109 1.067662 4 Cl s 10 1.027509 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.035155D+00
# MO Center= 4.7D-01, -2.6D-01, 3.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.066277 2 C s 10 -0.908683 1 C s
# 65 0.888350 3 C px 184 0.809947 7 H s
# 224 0.759277 11 H s 43 -0.686142 2 C s
# 7 -0.654199 1 C px 78 0.630077 3 C dxz
# 46 -0.624367 2 C pz 217 0.618735 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.087460D+00
# MO Center= 4.6D-01, -1.0D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.865886 2 C s 14 -1.175502 1 C s
# 72 -1.011641 3 C s 134 -0.917091 5 O s
# 161 -0.855729 6 O py 162 0.785902 6 O pz
# 17 -0.761767 1 C pz 45 0.721186 2 C py
# 109 -0.708219 4 Cl s 166 -0.709192 6 O pz
#
# Vector 222 Occ=0.000000D+00 E= 5.132505D+00
# MO Center= 5.6D-01, -8.7D-01, -8.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 1.136189 8 H s 72 1.105740 3 C s
# 39 1.057279 2 C s 15 0.967683 1 C px
# 16 -0.916525 1 C py 44 -0.920309 2 C px
# 10 -0.902259 1 C s 65 -0.886390 3 C px
# 161 0.846606 6 O py 46 -0.812912 2 C pz
#
# Vector 223 Occ=0.000000D+00 E= 5.189994D+00
# MO Center= -1.1D+00, -7.1D-01, -4.7D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.720537 1 C s 133 -1.545652 5 O pz
# 68 1.537307 3 C s 46 1.483744 2 C pz
# 129 1.173905 5 O pz 137 1.165695 5 O pz
# 42 -1.066099 2 C pz 109 -0.859006 4 Cl s
# 10 -0.844209 1 C s 45 0.801474 2 C py
#
# Vector 224 Occ=0.000000D+00 E= 5.586345D+00
# MO Center= -1.2D+00, -7.2D-01, 5.0D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.595398 2 C s 131 1.545250 5 O px
# 134 -1.467241 5 O s 35 -1.255680 2 C s
# 53 -1.205684 2 C dxx 10 -1.082187 1 C s
# 72 1.075327 3 C s 127 -1.055947 5 O px
# 36 0.962172 2 C px 132 0.920003 5 O py
#
# Vector 225 Occ=0.000000D+00 E= 5.617952D+00
# MO Center= 2.4D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.988736 1 C s 162 1.303791 6 O pz
# 161 1.033942 6 O py 8 0.931706 1 C py
# 39 -0.901775 2 C s 158 -0.894472 6 O pz
# 138 -0.883665 5 O s 6 -0.808133 1 C s
# 57 0.783708 2 C dyz 25 -0.773778 1 C dxy
#
# Vector 226 Occ=0.000000D+00 E= 5.990467D+00
# MO Center= -7.1D-01, -1.0D+00, -9.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.844411 2 C s 72 -2.021940 3 C s
# 39 -1.459049 2 C s 132 -1.302727 5 O py
# 160 -1.307926 6 O px 41 -1.193774 2 C py
# 234 1.075258 12 H s 204 -1.039307 9 H s
# 151 -1.022420 5 O dyy 244 -1.026666 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.012305D+00
# MO Center= -6.4D-01, -1.1D+00, -1.0D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.104542 2 C s 160 -1.428528 6 O px
# 244 -1.338931 13 H s 234 -1.300189 12 H s
# 132 1.226904 5 O py 56 -0.995903 2 C dyy
# 177 0.966156 6 O dxx 14 0.859737 1 C s
# 156 0.847712 6 O px 151 0.798262 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.917979D+00
# MO Center= -5.5D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.804194 2 C s 14 -2.106849 1 C s
# 146 1.288250 5 O dyz 10 -1.269011 1 C s
# 172 -1.086921 6 O dxy 173 0.849017 6 O dxz
# 72 -0.823661 3 C s 152 -0.807008 5 O dyz
# 45 0.733262 2 C py 41 0.713168 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.953982D+00
# MO Center= -6.8D-01, -1.1D+00, -9.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.408132 5 O dyz 43 1.247261 2 C s
# 72 -1.202681 3 C s 39 1.123893 2 C s
# 172 1.016164 6 O dxy 152 -0.907520 5 O dyz
# 173 -0.845352 6 O dxz 10 -0.782824 1 C s
# 178 -0.644798 6 O dxy 57 0.540735 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033363D+00
# MO Center= -6.4D-01, -1.2D+00, -9.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.359579 3 C s 144 1.262201 5 O dxz
# 10 -1.198309 1 C s 150 -0.903429 5 O dxz
# 43 -0.676630 2 C s 55 -0.634745 2 C dxz
# 174 -0.585320 6 O dyy 176 0.586140 6 O dzz
# 134 -0.577481 5 O s 143 0.541740 5 O dxy
#
# Vector 231 Occ=0.000000D+00 E= 7.052891D+00
# MO Center= -4.7D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.117755 1 C s 144 -1.049497 5 O dxz
# 14 0.989303 1 C s 134 -0.988180 5 O s
# 42 -0.826292 2 C pz 150 0.745480 5 O dxz
# 174 -0.650155 6 O dyy 176 0.653267 6 O dzz
# 72 -0.569032 3 C s 173 0.562312 6 O dxz
#
# Vector 232 Occ=0.000000D+00 E= 7.125854D+00
# MO Center= -1.1D+00, -8.9D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.930945 2 C s 134 1.613755 5 O s
# 143 -1.439800 5 O dxy 234 -1.231232 12 H s
# 43 -1.165285 2 C s 136 1.150206 5 O py
# 10 -1.112747 1 C s 149 1.102045 5 O dxy
# 35 -0.949693 2 C s 54 0.869517 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.174735D+00
# MO Center= -3.7D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 -1.880369 6 O s 14 1.780875 1 C s
# 43 -1.623962 2 C s 173 -1.230737 6 O dxz
# 144 -1.106102 5 O dxz 179 0.950279 6 O dxz
# 244 0.954851 13 H s 164 0.874123 6 O px
# 150 0.857485 5 O dxz 175 0.840701 6 O dyz
#
# Vector 234 Occ=0.000000D+00 E= 7.271495D+00
# MO Center= 1.4D-01, -1.6D+00, -2.0D+00, r^2= 7.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.447298 6 O s 43 -2.015472 2 C s
# 175 -1.557939 6 O dyz 181 1.437444 6 O dyz
# 6 -1.284387 1 C s 244 -1.230489 13 H s
# 166 1.152244 6 O pz 14 1.083918 1 C s
# 134 1.074731 5 O s 165 1.052395 6 O py
#
# Vector 235 Occ=0.000000D+00 E= 7.298976D+00
# MO Center= -1.2D+00, -8.6D-01, -2.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.380947 5 O s 43 -2.101202 2 C s
# 135 1.409574 5 O px 40 1.307638 2 C px
# 234 -1.296765 12 H s 35 -1.232974 2 C s
# 153 -1.102381 5 O dzz 143 1.059085 5 O dxy
# 138 0.974645 5 O s 68 -0.926152 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.486931D+00
# MO Center= -1.1D+00, -9.3D-01, -4.0D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.313978 2 C s 234 -1.704774 12 H s
# 138 -1.690456 5 O s 135 -1.417691 5 O px
# 39 1.339105 2 C s 136 1.279041 5 O py
# 40 -1.118108 2 C px 151 1.059639 5 O dyy
# 10 0.992367 1 C s 109 -0.966811 4 Cl s
#
# Vector 237 Occ=0.000000D+00 E= 7.495208D+00
# MO Center= -1.2D-01, -1.5D+00, -1.7D+00, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.386830 2 C s 244 1.881353 13 H s
# 164 1.575631 6 O px 14 -1.441896 1 C s
# 72 -1.271229 3 C s 171 1.013664 6 O dxx
# 177 -1.000025 6 O dxx 45 0.972529 2 C py
# 250 0.925157 13 H px 234 -0.907303 12 H s
#
# Vector 238 Occ=0.000000D+00 E= 8.756896D+00
# MO Center= 4.8D-01, 6.2D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.056476 3 C s 64 6.011404 3 C s
# 76 -3.129425 3 C dxx 79 -3.122937 3 C dyy
# 81 -3.117144 3 C dzz 82 -2.748915 3 C dxx
# 87 -2.731963 3 C dzz 85 -2.681563 3 C dyy
# 10 -2.117429 1 C s 72 1.883661 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.840091D+00
# MO Center= 2.1D-01, -7.3D-01, -2.3D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.828097 2 C s 10 -6.631833 1 C s
# 35 4.142007 2 C s 68 -3.051121 3 C s
# 6 -2.920276 1 C s 56 -2.707456 2 C dyy
# 53 -2.624831 2 C dxx 47 -2.528566 2 C dxx
# 50 -2.534099 2 C dyy 52 -2.488500 2 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.842920D+00
# MO Center= 4.0D-01, -7.0D-01, -6.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.396664 2 C s 10 6.152494 1 C s
# 6 4.845903 1 C s 43 -4.414456 2 C s
# 14 4.333067 1 C s 35 3.280112 2 C s
# 23 -2.571484 1 C dzz 18 -2.542837 1 C dxx
# 21 -2.545668 1 C dyy 24 -2.354806 1 C dxx
#
# Vector 241 Occ=0.000000D+00 E= 1.434175D+01
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.354653 4 Cl s 92 4.869440 4 Cl s
# 90 -3.142706 4 Cl s 113 -2.636984 4 Cl dxx
# 116 -2.644364 4 Cl dyy 118 -2.636685 4 Cl dzz
# 119 -2.111636 4 Cl dxx 124 -2.112162 4 Cl dzz
# 122 -2.078131 4 Cl dyy 109 -1.633248 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776657D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.697760 6 O s 163 6.200532 6 O s
# 43 -5.184573 2 C s 14 5.032234 1 C s
# 174 -3.304691 6 O dyy 176 -3.302796 6 O dzz
# 171 -3.285589 6 O dxx 167 -3.126924 6 O s
# 182 -2.718610 6 O dzz 180 -2.705010 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781696D+01
# MO Center= -1.4D+00, -7.6D-01, 8.8D-03, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.621610 5 O s 134 6.558608 5 O s
# 43 5.714768 2 C s 138 -3.891894 5 O s
# 142 -3.301986 5 O dxx 147 -3.311323 5 O dzz
# 145 -3.294592 5 O dyy 14 -2.930838 1 C s
# 148 -2.793060 5 O dxx 153 -2.772797 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602188D+01
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.236251 4 Cl px 94 3.211013 4 Cl px
# 100 -2.312953 4 Cl px 103 1.270744 4 Cl px
# 99 -1.158979 4 Cl pz 96 -1.149941 4 Cl pz
# 102 0.828514 4 Cl pz 106 -0.618326 4 Cl px
# 105 -0.456831 4 Cl pz 196 -0.430649 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.615137D+01
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.415655 2 C s 99 -3.264568 4 Cl pz
# 96 -3.242874 4 Cl pz 102 2.354944 4 Cl pz
# 72 -2.075529 3 C s 39 -1.875599 2 C s
# 14 -1.750572 1 C s 105 -1.329342 4 Cl pz
# 97 -1.125735 4 Cl px 94 -1.118316 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717894D+01
# MO Center= 1.3D-01, 1.8D+00, 9.4D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.533885 4 Cl py 98 3.523792 4 Cl py
# 101 -2.761737 4 Cl py 104 2.025362 4 Cl py
# 68 1.752830 3 C s 39 1.734786 2 C s
# 93 -1.140284 4 Cl s 70 0.905835 3 C py
# 92 0.782032 4 Cl s 134 -0.693261 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504519D+01
# MO Center= 4.2D-01, -3.3D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.666846 3 C s 64 5.183444 3 C s
# 39 4.456689 2 C s 60 -4.216419 3 C s
# 43 -3.426416 2 C s 14 2.969650 1 C s
# 85 -2.866227 3 C dyy 87 -2.713380 3 C dzz
# 82 -2.693918 3 C dxx 79 -2.606723 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.551066D+01
# MO Center= 5.0D-01, -6.3D-01, -7.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.391501 1 C s 39 6.713826 2 C s
# 6 4.692578 1 C s 2 -3.873983 1 C s
# 68 -3.633338 3 C s 14 3.591643 1 C s
# 43 -3.179553 2 C s 24 -2.685375 1 C dxx
# 29 -2.676131 1 C dzz 27 -2.492651 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587399D+01
# MO Center= 1.9D-01, -7.2D-01, -1.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.647702 2 C s 10 -7.048949 1 C s
# 68 -3.930465 3 C s 35 3.775280 2 C s
# 31 -3.754190 2 C s 56 -3.016006 2 C dyy
# 53 -2.893121 2 C dxx 58 -2.833831 2 C dzz
# 2 2.413399 1 C s 50 -2.327503 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.730901D+01
# MO Center= 9.2D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.949053 6 O s 159 5.145440 6 O s
# 14 4.930478 1 C s 43 -4.588732 2 C s
# 155 -4.181939 6 O s 167 -3.270473 6 O s
# 154 2.608751 6 O s 180 -2.376950 6 O dyy
# 182 -2.384744 6 O dzz 177 -2.356499 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771078D+01
# MO Center= -1.3D+00, -8.2D-01, -1.3D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.287672 2 C s 134 6.469501 5 O s
# 130 5.111757 5 O s 14 -4.232230 1 C s
# 138 -4.238287 5 O s 126 -4.213730 5 O s
# 125 2.615678 5 O s 148 -2.508000 5 O dxx
# 151 -2.464690 5 O dyy 153 -2.470240 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211148D+02
# MO Center= 1.2D-01, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979113 4 Cl s 90 -1.766598 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201270 4 Cl s
# 92 1.088654 4 Cl s 91 0.776453 4 Cl s
# 113 -0.623616 4 Cl dxx 116 -0.625021 4 Cl dyy
# 118 -0.623550 4 Cl dzz 119 -0.469113 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.01998249 y = 0.11492069 z = 0.04846976
#
# moments of inertia (a.u.)
# ------------------
# 1223.827947936380 -52.607218284607 17.376371129454
# -52.607218284607 725.902073543021 -447.208670592849
# 17.376371129454 -447.208670592849 868.933018505884
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.198301 0.028907 0.028907 0.140487
# 1 0 1 0 0.106959 -0.456193 -0.456193 1.019346
# 1 0 0 1 0.605670 -0.349405 -0.349405 1.304481
#
# 2 2 0 0 -31.949604 -70.395468 -70.395468 108.841333
# 2 1 1 0 -1.105413 -13.023165 -13.023165 24.940917
# 2 1 0 1 2.860066 4.782182 4.782182 -6.704298
# 2 0 2 0 -36.520491 -192.678491 -192.678491 348.836492
# 2 0 1 1 -3.897017 -114.573380 -114.573380 225.249744
# 2 0 0 2 -34.764193 -164.924468 -164.924468 295.084742
#
# Line search:
# step= 1.00 grad=-2.4D-05 hess= 4.8D-06 energy= -729.302430 mode=downhill
# new step= 2.51 predicted energy= -729.302441
#
# --------
# Step 5
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.65861881 -0.64822796 -1.15865565
# 2 C 6.0000 -0.03670783 -0.82232469 0.18783371
# 3 C 6.0000 0.46925450 0.09808043 1.28393472
# 4 Cl 17.0000 0.11037001 1.85445516 0.92588715
# 5 O 8.0000 -1.45289903 -0.74787540 0.03366815
# 6 O 8.0000 0.21302258 -1.62527738 -2.08551423
# 7 H 1.0000 1.73422588 -0.78488526 -1.04539697
# 8 H 1.0000 0.48892804 0.36211193 -1.54363134
# 9 H 1.0000 0.15643847 -1.84277692 0.52797307
# 10 H 1.0000 1.54541745 0.02628295 1.40487892
# 11 H 1.0000 -0.03197682 -0.11050061 2.22168820
# 12 H 1.0000 -1.69425983 0.18057300 -0.07814371
# 13 H 1.0000 -0.74804344 -1.65451781 -2.02425529
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.4799929840
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.0850353665 0.9107898666 1.2606409419
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 2288.0
# Time prior to 1st pass: 2288.0
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3023926284 -1.04D+03 1.43D-04 2.98D-04 2322.1
# d= 0,ls=0.0,diis 2 -729.3024395872 -4.70D-05 2.41D-05 5.54D-06 2355.7
# d= 0,ls=0.0,diis 3 -729.3024396976 -1.10D-07 1.38D-05 7.26D-06 2389.3
# d= 0,ls=0.0,diis 4 -729.3024403256 -6.28D-07 5.10D-06 4.35D-07 2422.8
#
#
# Total DFT energy = -729.302440325617
# One electron energy = -1616.229115101508
# Coulomb energy = 641.824709167308
# Exchange-Corr. energy = -64.378027375389
# Nuclear repulsion energy = 309.479992983971
#
# Numeric. integr. density = 57.999970007371
#
# Total iterative time = 134.7s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015593D+02
# MO Center= 1.1D-01, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915387D+01
# MO Center= -1.5D+00, -7.5D-01, 3.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463246 5 O s
# 134 0.037231 5 O s 43 0.033951 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913400D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.038372 2 C s 14 0.034678 1 C s
# 163 0.034559 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025332D+01
# MO Center= 8.2D-02, -6.1D-01, 4.4D-01, r^2= 4.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.494754 2 C s 31 0.396469 2 C s
# 59 0.273397 3 C s 60 0.219319 3 C s
# 39 0.078816 2 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025304D+01
# MO Center= 3.5D-01, -1.2D-01, 1.0D+00, r^2= 4.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.494714 3 C s 60 0.396647 3 C s
# 30 -0.273503 2 C s 31 -0.219088 2 C s
# 68 0.064902 3 C s 39 -0.041696 2 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023037D+01
# MO Center= 6.6D-01, -6.5D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565282 1 C s 2 0.452999 1 C s
# 10 0.071498 1 C s 6 0.028660 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473353D+00
# MO Center= 1.1D-01, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612213 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237587D+00
# MO Center= 1.1D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.186650 4 Cl py 98 0.320884 4 Cl py
# 94 -0.242705 4 Cl px 96 -0.233299 4 Cl pz
# 97 -0.065628 4 Cl px 99 -0.063083 4 Cl pz
# 101 0.050965 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228343D+00
# MO Center= 1.1D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.898350 4 Cl px 96 0.776198 4 Cl pz
# 95 0.336353 4 Cl py 97 0.242844 4 Cl px
# 99 0.209825 4 Cl pz 98 0.090927 4 Cl py
# 100 0.037958 4 Cl px 102 0.032788 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.227921D+00
# MO Center= 1.1D-01, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.930444 4 Cl pz 94 -0.810358 4 Cl px
# 99 0.251517 4 Cl pz 97 -0.219054 4 Cl px
# 102 0.039275 4 Cl pz 100 -0.034211 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057864D+00
# MO Center= -9.4D-01, -7.6D-01, -2.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.449201 5 O s 134 0.297158 5 O s
# 159 0.202020 6 O s 35 0.159402 2 C s
# 126 -0.152140 5 O s 163 0.131333 6 O s
# 125 -0.098696 5 O s 6 0.092196 1 C s
# 233 0.079542 12 H s 155 -0.068747 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026416D+00
# MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469613 6 O s 163 0.302803 6 O s
# 130 -0.231881 5 O s 155 -0.157949 6 O s
# 134 -0.154883 5 O s 6 0.124176 1 C s
# 43 -0.102508 2 C s 154 -0.102417 6 O s
# 243 0.083322 13 H s 126 0.078120 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.719805D-01
# MO Center= 2.0D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.554477 4 Cl s 91 -0.310566 4 Cl s
# 64 0.271398 3 C s 93 0.210368 4 Cl s
# 90 -0.172154 4 Cl s 130 -0.101585 5 O s
# 60 -0.095178 3 C s 109 0.094240 4 Cl s
# 35 0.089184 2 C s 89 0.084319 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.757700D-01
# MO Center= 1.4D-01, -1.6D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.346092 4 Cl s 35 -0.306244 2 C s
# 6 -0.209937 1 C s 91 -0.192536 4 Cl s
# 64 -0.166807 3 C s 43 0.145615 2 C s
# 93 0.144776 4 Cl s 130 0.135862 5 O s
# 159 0.111594 6 O s 31 0.108370 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.939802D-01
# MO Center= 4.4D-01, -2.6D-01, -8.0D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318789 1 C s 64 -0.291361 3 C s
# 92 0.231845 4 Cl s 91 -0.130308 4 Cl s
# 159 -0.127886 6 O s 93 0.121295 4 Cl s
# 68 -0.112935 3 C s 2 -0.110206 1 C s
# 38 -0.109966 2 C pz 60 0.099762 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.286490D-01
# MO Center= -1.6D-01, -5.1D-01, 1.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.251458 2 C s 64 -0.208101 3 C s
# 43 -0.182621 2 C s 6 -0.167750 1 C s
# 92 0.158762 4 Cl s 131 0.140791 5 O px
# 132 -0.127900 5 O py 234 -0.101685 12 H s
# 93 0.099621 4 Cl s 127 0.095659 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.407859D-01
# MO Center= -4.1D-02, -8.6D-01, -7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.206023 6 O px 156 0.142517 6 O px
# 43 0.136602 2 C s 164 0.133043 6 O px
# 244 -0.129701 13 H s 132 -0.123712 5 O py
# 9 -0.116409 1 C pz 8 -0.109971 1 C py
# 37 -0.110353 2 C py 67 0.107402 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.110673D-01
# MO Center= -1.1D-01, -5.2D-01, -1.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.172794 5 O px 36 0.157919 2 C px
# 135 -0.133291 5 O px 127 -0.117443 5 O px
# 8 -0.112517 1 C py 194 -0.108959 8 H s
# 32 0.107871 2 C px 234 0.104159 12 H s
# 132 0.102148 5 O py 204 0.101951 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.022285D-01
# MO Center= 1.3D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.200482 3 C px 214 0.161066 10 H s
# 61 0.142600 3 C px 38 -0.129851 2 C pz
# 132 -0.123945 5 O py 69 0.121827 3 C px
# 134 0.122109 5 O s 213 0.119739 10 H s
# 14 -0.112911 1 C s 37 -0.109720 2 C py
#
# Vector 20 Occ=2.000000D+00 E=-4.621411D-01
# MO Center= 2.3D-01, -4.5D-01, -5.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.154089 1 C py 104 0.146801 4 Cl py
# 160 -0.136082 6 O px 7 0.122224 1 C px
# 162 -0.121463 6 O pz 4 0.106362 1 C py
# 194 0.105225 8 H s 184 0.099566 7 H s
# 38 0.097705 2 C pz 244 0.096035 13 H s
#
# Vector 21 Occ=2.000000D+00 E=-4.603092D-01
# MO Center= 1.5D-01, -3.4D-01, 3.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.170136 3 C pz 224 0.157778 11 H s
# 65 -0.122907 3 C px 223 0.119503 11 H s
# 63 0.118285 3 C pz 71 0.117013 3 C pz
# 162 0.112678 6 O pz 7 -0.103725 1 C px
# 163 -0.096888 6 O s 166 0.094225 6 O pz
#
# Vector 22 Occ=2.000000D+00 E=-4.363810D-01
# MO Center= 5.4D-01, -1.9D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.223637 4 Cl py 161 0.171336 6 O py
# 7 -0.156387 1 C px 184 -0.147803 7 H s
# 95 -0.146078 4 Cl py 66 -0.136148 3 C py
# 165 0.135402 6 O py 9 -0.132760 1 C pz
# 93 0.127091 4 Cl s 157 0.116325 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042121D-01
# MO Center= -1.8D-01, -1.1D-01, 2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.271832 4 Cl py 131 0.192304 5 O px
# 95 -0.176411 4 Cl py 135 0.158060 5 O px
# 101 0.131682 4 Cl py 127 0.130799 5 O px
# 107 0.127313 4 Cl py 93 0.117137 4 Cl s
# 161 -0.111381 6 O py 66 -0.105414 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.675811D-01
# MO Center= -2.7D-01, -6.9D-01, -2.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.269289 2 C s 72 -0.209969 3 C s
# 132 0.180930 5 O py 162 -0.170168 6 O pz
# 204 0.163053 9 H s 37 -0.159939 2 C py
# 166 -0.150259 6 O pz 136 0.145609 5 O py
# 134 -0.144279 5 O s 128 0.127160 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.544987D-01
# MO Center= -1.8D-01, -1.1D+00, -1.0D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.181234 6 O px 163 -0.181133 6 O s
# 133 0.177341 5 O pz 137 0.162293 5 O pz
# 162 0.160143 6 O pz 164 -0.138693 6 O px
# 166 0.136845 6 O pz 132 0.135190 5 O py
# 159 -0.128537 6 O s 156 -0.127515 6 O px
#
# Vector 26 Occ=2.000000D+00 E=-3.279753D-01
# MO Center= -3.3D-02, 1.2D+00, 6.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 105 0.404693 4 Cl pz 43 0.401578 2 C s
# 108 0.281195 4 Cl pz 96 -0.252037 4 Cl pz
# 103 0.227184 4 Cl px 102 0.190811 4 Cl pz
# 72 -0.188328 3 C s 106 0.159701 4 Cl px
# 104 0.152402 4 Cl py 94 -0.140741 4 Cl px
#
# Vector 27 Occ=2.000000D+00 E=-3.209277D-01
# MO Center= 1.4D-01, 1.3D+00, 6.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.421804 4 Cl px 106 0.291847 4 Cl px
# 105 -0.282995 4 Cl pz 94 -0.261985 4 Cl px
# 100 0.198669 4 Cl px 108 -0.198257 4 Cl pz
# 96 0.176254 4 Cl pz 102 -0.133877 4 Cl pz
# 196 0.111664 8 H s 43 -0.108859 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.145653D-01
# MO Center= -4.7D-01, -4.1D-01, -2.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.300327 5 O pz 137 0.290937 5 O pz
# 103 -0.208238 4 Cl px 129 0.207845 5 O pz
# 72 0.198819 3 C s 43 -0.163969 2 C s
# 161 -0.156101 6 O py 106 -0.146993 4 Cl px
# 165 -0.135391 6 O py 94 0.128827 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.808721D-01
# MO Center= 7.7D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.287269 2 C s 162 0.249003 6 O pz
# 166 0.244683 6 O pz 161 -0.227809 6 O py
# 165 -0.212848 6 O py 14 -0.208383 1 C s
# 158 0.172436 6 O pz 105 0.161965 4 Cl pz
# 157 -0.156943 6 O py 133 -0.138014 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.866684D-02
# MO Center= 2.1D-01, 7.1D-01, 9.5D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.752754 3 C s 109 -2.201692 4 Cl s
# 43 -1.183036 2 C s 74 1.106373 3 C py
# 111 0.883634 4 Cl py 216 -0.760880 10 H s
# 196 0.630540 8 H s 68 0.549344 3 C s
# 45 -0.522840 2 C py 236 0.471456 12 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.594037D-02
# MO Center= 3.0D-01, -2.4D-01, 7.4D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.278601 1 C s 72 3.271493 3 C s
# 43 -1.501994 2 C s 226 -1.198437 11 H s
# 206 -0.950193 9 H s 216 -0.932596 10 H s
# 45 -0.800202 2 C py 196 -0.675119 8 H s
# 186 -0.545552 7 H s 236 -0.488737 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.034993D-03
# MO Center= -3.5D-01, -2.0D-02, -4.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.659360 10 H s 72 1.207776 3 C s
# 73 -1.099777 3 C px 109 -1.101970 4 Cl s
# 46 -0.979297 2 C pz 246 -0.953241 13 H s
# 236 -0.935223 12 H s 14 -0.707706 1 C s
# 186 0.695043 7 H s 111 0.620899 4 Cl py
#
# Vector 33 Occ=0.000000D+00 E= 1.146189D-02
# MO Center= 3.0D-01, -6.4D-01, 4.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.777802 1 C s 226 2.529112 11 H s
# 43 -2.277901 2 C s 186 -1.680923 7 H s
# 206 -1.419267 9 H s 45 -1.349342 2 C py
# 72 -1.222333 3 C s 73 0.974411 3 C px
# 236 0.806851 12 H s 75 -0.763306 3 C pz
#
# Vector 34 Occ=0.000000D+00 E= 1.325987D-02
# MO Center= 4.8D-01, -1.2D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.752745 9 H s 43 -2.229934 2 C s
# 45 2.151154 2 C py 216 -1.344865 10 H s
# 14 1.297569 1 C s 186 -1.207534 7 H s
# 196 -1.051460 8 H s 226 0.896507 11 H s
# 73 0.819206 3 C px 205 0.751805 9 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.518963D-02
# MO Center= 2.4D-01, 5.2D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.495197 1 C s 43 -7.992724 2 C s
# 196 -4.056610 8 H s 226 -3.425310 11 H s
# 216 2.975877 10 H s 72 2.076332 3 C s
# 45 -1.970991 2 C py 73 -1.879215 3 C px
# 236 1.602561 12 H s 15 -1.390706 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.790428D-02
# MO Center= 6.8D-01, -3.9D-01, 4.2D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.413970 2 C s 72 -11.605411 3 C s
# 216 3.266816 10 H s 186 -2.829934 7 H s
# 75 2.620785 3 C pz 45 2.076471 2 C py
# 246 1.748826 13 H s 15 1.562081 1 C px
# 109 1.305506 4 Cl s 236 -1.201093 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.756743D-02
# MO Center= 7.8D-01, -1.4D-01, -3.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.918795 9 H s 186 3.875438 7 H s
# 196 -3.449823 8 H s 43 3.223227 2 C s
# 226 3.147657 11 H s 45 -2.735014 2 C py
# 14 -2.293054 1 C s 75 -1.545354 3 C pz
# 16 1.404027 1 C py 17 -1.348399 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.392477D-02
# MO Center= 5.4D-01, -3.3D-01, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.498757 3 C s 43 -8.680763 2 C s
# 44 -2.705505 2 C px 75 -2.489368 3 C pz
# 186 -2.304863 7 H s 109 -2.056293 4 Cl s
# 15 2.015231 1 C px 45 -1.866708 2 C py
# 196 1.706584 8 H s 73 -1.497583 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.072326D-02
# MO Center= 1.9D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.230891 3 C s 109 -4.337371 4 Cl s
# 43 -3.055962 2 C s 111 2.379630 4 Cl py
# 74 2.308368 3 C py 44 1.492095 2 C px
# 196 -1.413635 8 H s 226 -1.417790 11 H s
# 73 -1.395913 3 C px 14 1.304627 1 C s
#
# Vector 40 Occ=0.000000D+00 E= 8.073816D-02
# MO Center= 2.8D-01, -2.9D-01, 6.1D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.220445 2 C s 14 -9.053003 1 C s
# 72 -7.216571 3 C s 45 5.236528 2 C py
# 206 3.547806 9 H s 75 2.780436 3 C pz
# 17 -2.615108 1 C pz 138 -2.579739 5 O s
# 73 2.300358 3 C px 15 2.033660 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.041298D-02
# MO Center= -1.3D-01, 3.8D-01, -6.9D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.034292 1 C s 43 -4.178251 2 C s
# 15 -3.418391 1 C px 17 3.217898 1 C pz
# 167 -2.338780 6 O s 46 2.228429 2 C pz
# 72 -1.780527 3 C s 206 -1.776716 9 H s
# 138 -1.689330 5 O s 75 1.523837 3 C pz
#
# Vector 42 Occ=0.000000D+00 E= 9.540143D-02
# MO Center= -1.3D-01, -4.2D-01, -8.5D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.561718 2 C s 14 -8.611183 1 C s
# 72 -8.633370 3 C s 75 4.365407 3 C pz
# 16 2.921564 1 C py 186 2.504821 7 H s
# 167 2.387104 6 O s 216 -2.269687 10 H s
# 44 2.170988 2 C px 109 2.113363 4 Cl s
#
# Vector 43 Occ=0.000000D+00 E= 1.000535D-01
# MO Center= 2.9D-01, -3.8D-01, 4.6D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.030927 1 C s 206 -4.520813 9 H s
# 186 4.467867 7 H s 43 3.117350 2 C s
# 216 -3.012028 10 H s 72 -2.757356 3 C s
# 109 2.651731 4 Cl s 75 2.546703 3 C pz
# 15 -2.530167 1 C px 17 2.433685 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089192D-01
# MO Center= 8.9D-01, -2.5D-01, 7.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.730640 3 C s 43 4.053983 2 C s
# 206 -3.505947 9 H s 45 -3.468037 2 C py
# 186 -2.968823 7 H s 15 2.810107 1 C px
# 14 -2.435888 1 C s 226 -2.110110 11 H s
# 216 -2.003074 10 H s 46 -1.853786 2 C pz
#
# Vector 45 Occ=0.000000D+00 E= 1.117364D-01
# MO Center= -7.0D-01, 1.1D+00, 2.6D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.550297 3 C s 43 7.292254 2 C s
# 44 2.828738 2 C px 236 2.749434 12 H s
# 14 -2.129289 1 C s 110 1.813758 4 Cl px
# 206 -1.780610 9 H s 112 1.536231 4 Cl pz
# 109 1.036550 4 Cl s 75 0.719714 3 C pz
#
# Vector 46 Occ=0.000000D+00 E= 1.165981D-01
# MO Center= 8.2D-01, 2.2D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.800414 3 C s 43 -6.819290 2 C s
# 16 -3.600559 1 C py 14 3.436638 1 C s
# 216 -3.093401 10 H s 196 2.904036 8 H s
# 109 -2.876451 4 Cl s 186 -2.646552 7 H s
# 236 1.562240 12 H s 112 -1.504445 4 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 1.192702D-01
# MO Center= 1.5D-02, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.477494 2 C s 72 -17.514339 3 C s
# 46 9.520440 2 C pz 45 7.321034 2 C py
# 73 5.534107 3 C px 74 5.160247 3 C py
# 216 -4.186505 10 H s 14 -3.362907 1 C s
# 167 2.229681 6 O s 109 -2.217101 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 1.260543D-01
# MO Center= 9.0D-01, -3.6D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.030483 1 C s 226 5.833779 11 H s
# 73 5.668944 3 C px 72 -5.115478 3 C s
# 43 -4.914777 2 C s 216 -4.888137 10 H s
# 186 -4.037468 7 H s 44 -3.435193 2 C px
# 45 3.273867 2 C py 206 3.156721 9 H s
#
# Vector 49 Occ=0.000000D+00 E= 1.277913D-01
# MO Center= 3.1D-01, 7.5D-02, 1.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 4.941985 9 H s 45 4.795143 2 C py
# 46 -4.434447 2 C pz 196 -4.260688 8 H s
# 74 -3.665455 3 C py 109 3.616997 4 Cl s
# 186 -3.386787 7 H s 15 3.181871 1 C px
# 226 -3.008073 11 H s 73 -2.801193 3 C px
#
# Vector 50 Occ=0.000000D+00 E= 1.384331D-01
# MO Center= 5.0D-02, 5.2D-01, -8.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 34.593875 1 C s 43 -23.071807 2 C s
# 46 10.020946 2 C pz 196 -8.491502 8 H s
# 15 -5.336090 1 C px 45 -3.518850 2 C py
# 74 3.167147 3 C py 167 -3.137734 6 O s
# 17 2.458079 1 C pz 236 2.253637 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441756D-01
# MO Center= 3.4D-01, -7.4D-01, 8.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.977886 2 C s 72 -31.406282 3 C s
# 206 -7.619196 9 H s 109 7.445545 4 Cl s
# 14 -6.188129 1 C s 226 4.944629 11 H s
# 44 4.668938 2 C px 196 -3.838908 8 H s
# 17 -3.428706 1 C pz 46 3.151344 2 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.496076D-01
# MO Center= 8.4D-01, -6.2D-01, 3.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.164085 3 C s 14 -14.783760 1 C s
# 43 -9.500623 2 C s 186 7.651990 7 H s
# 45 -7.445080 2 C py 75 -6.859716 3 C pz
# 46 -6.696927 2 C pz 216 -6.068398 10 H s
# 17 -5.703543 1 C pz 226 5.672742 11 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.651002D-01
# MO Center= 1.2D-01, -3.7D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -21.214786 2 C s 14 19.837057 1 C s
# 72 -8.110080 3 C s 46 7.890631 2 C pz
# 109 7.243081 4 Cl s 17 5.586892 1 C pz
# 138 4.166492 5 O s 45 -4.063089 2 C py
# 75 3.302702 3 C pz 226 -2.949719 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.742748D-01
# MO Center= 2.9D-01, -1.3D-01, -5.7D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 40.517253 2 C s 14 -19.437748 1 C s
# 72 -12.887471 3 C s 44 5.817995 2 C px
# 75 5.554673 3 C pz 74 5.016685 3 C py
# 17 -4.371642 1 C pz 196 -4.281194 8 H s
# 39 3.615806 2 C s 109 -3.598227 4 Cl s
#
# Vector 55 Occ=0.000000D+00 E= 1.774134D-01
# MO Center= 5.0D-01, -1.5D-01, 3.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.241486 2 C s 109 -15.158544 4 Cl s
# 14 -13.716718 1 C s 74 8.437673 3 C py
# 44 7.454824 2 C px 72 5.468412 3 C s
# 196 -5.427251 8 H s 17 -5.328243 1 C pz
# 111 4.682001 4 Cl py 16 4.650312 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.849839D-01
# MO Center= 2.8D-02, -9.8D-01, -8.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.200732 2 C s 14 -16.997968 1 C s
# 72 -13.464270 3 C s 45 8.142385 2 C py
# 15 4.759921 1 C px 186 -4.734477 7 H s
# 17 -4.182212 1 C pz 206 3.661346 9 H s
# 196 3.086617 8 H s 44 2.621606 2 C px
#
# Vector 57 Occ=0.000000D+00 E= 2.007031D-01
# MO Center= -1.3D-01, -4.6D-01, -6.1D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 24.784497 2 C s 72 -18.559210 3 C s
# 14 -6.990371 1 C s 73 4.683797 3 C px
# 46 4.521635 2 C pz 75 4.420857 3 C pz
# 45 4.242987 2 C py 74 3.250235 3 C py
# 216 -3.183569 10 H s 196 2.926962 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.182951D-01
# MO Center= 1.4D-01, -5.2D-01, -2.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.473932 2 C s 72 -19.547474 3 C s
# 74 7.352356 3 C py 109 -6.630226 4 Cl s
# 45 6.194163 2 C py 46 5.017495 2 C pz
# 75 4.602782 3 C pz 44 3.777478 2 C px
# 10 3.629839 1 C s 73 3.055658 3 C px
#
# Vector 59 Occ=0.000000D+00 E= 2.246307D-01
# MO Center= -3.4D-01, -2.4D-01, -2.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.287039 2 C s 14 -22.576017 1 C s
# 72 -19.622683 3 C s 109 6.812602 4 Cl s
# 39 -5.411617 2 C s 45 4.955488 2 C py
# 46 -4.859073 2 C pz 17 -4.346243 1 C pz
# 15 3.673223 1 C px 75 3.554045 3 C pz
#
# Vector 60 Occ=0.000000D+00 E= 2.287578D-01
# MO Center= -2.4D-01, -6.4D-01, -5.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.278601 1 C s 43 -17.857013 2 C s
# 46 8.523884 2 C pz 72 -5.976724 3 C s
# 17 5.670933 1 C pz 109 -4.690391 4 Cl s
# 45 3.225045 2 C py 74 2.736883 3 C py
# 93 2.586585 4 Cl s 206 2.440488 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.388549D-01
# MO Center= 6.9D-02, -7.2D-01, -6.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -17.456180 3 C s 43 16.015927 2 C s
# 14 -9.135123 1 C s 46 5.967942 2 C pz
# 10 -5.817072 1 C s 73 5.620403 3 C px
# 39 4.674485 2 C s 226 4.696577 11 H s
# 109 3.280571 4 Cl s 74 3.060885 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.489123D-01
# MO Center= 1.9D-01, -3.2D-01, -3.3D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -23.881171 2 C s 14 23.506185 1 C s
# 72 9.307403 3 C s 68 6.121282 3 C s
# 45 -5.404534 2 C py 17 4.309495 1 C pz
# 39 -4.169200 2 C s 15 -3.668162 1 C px
# 46 3.497999 2 C pz 109 2.889285 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 2.564724D-01
# MO Center= -2.0D-01, -7.6D-01, -7.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.350111 3 C s 43 -16.291441 2 C s
# 109 -6.557591 4 Cl s 75 -5.336128 3 C pz
# 45 -4.094978 2 C py 44 -3.376143 2 C px
# 138 2.245071 5 O s 15 2.229172 1 C px
# 39 -2.109900 2 C s 196 2.091692 8 H s
#
# Vector 64 Occ=0.000000D+00 E= 2.671987D-01
# MO Center= -3.7D-02, -9.6D-01, 4.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.095394 3 C s 14 -16.266725 1 C s
# 206 7.049277 9 H s 45 7.001422 2 C py
# 46 -6.704759 2 C pz 109 -6.738087 4 Cl s
# 205 4.343304 9 H s 44 -3.922938 2 C px
# 216 -3.924965 10 H s 75 -3.481474 3 C pz
#
# Vector 65 Occ=0.000000D+00 E= 2.696592D-01
# MO Center= 6.1D-02, -2.4D-01, -7.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 31.022007 3 C s 14 -25.997702 1 C s
# 109 -9.437464 4 Cl s 46 -6.744411 2 C pz
# 75 -5.658331 3 C pz 17 -5.446651 1 C pz
# 195 4.504375 8 H s 215 -3.299329 10 H s
# 10 -2.995368 1 C s 196 2.982228 8 H s
#
# Vector 66 Occ=0.000000D+00 E= 2.901733D-01
# MO Center= 2.5D-01, -7.6D-01, -1.4D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.280886 3 C s 43 -26.729940 2 C s
# 109 -13.547720 4 Cl s 45 -5.687933 2 C py
# 15 -5.094944 1 C px 75 -4.630546 3 C pz
# 73 -4.600211 3 C px 225 -3.664606 11 H s
# 186 3.570352 7 H s 14 3.436503 1 C s
#
# Vector 67 Occ=0.000000D+00 E= 3.016361D-01
# MO Center= 2.4D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.764197 2 C s 14 -12.427868 1 C s
# 72 -9.017564 3 C s 17 -7.531582 1 C pz
# 44 6.784368 2 C px 196 -5.453515 8 H s
# 74 5.150398 3 C py 186 5.056712 7 H s
# 46 4.232122 2 C pz 15 -4.155493 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.155336D-01
# MO Center= 7.5D-03, -7.5D-01, -4.1D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.238052 3 C s 109 -11.271497 4 Cl s
# 43 9.883966 2 C s 45 6.320900 2 C py
# 46 -5.383490 2 C pz 14 -5.159185 1 C s
# 206 4.432721 9 H s 215 -3.633970 10 H s
# 44 3.580384 2 C px 185 -3.381961 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.468598D-01
# MO Center= -2.7D-01, -1.6D+00, -4.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.148540 1 C s 43 -17.314655 2 C s
# 45 9.538379 2 C py 46 8.217827 2 C pz
# 206 7.022241 9 H s 72 -4.845009 3 C s
# 186 -4.703675 7 H s 140 -4.640426 5 O py
# 235 4.227380 12 H s 16 -3.974145 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.487799D-01
# MO Center= -4.0D-01, -9.3D-01, 8.8D-04, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.202142 2 C s 138 -9.314797 5 O s
# 186 -5.535377 7 H s 109 -4.891712 4 Cl s
# 167 -4.537303 6 O s 15 4.508051 1 C px
# 72 4.219243 3 C s 39 4.003030 2 C s
# 16 -3.982931 1 C py 45 3.590490 2 C py
#
# Vector 71 Occ=0.000000D+00 E= 3.534302D-01
# MO Center= -4.6D-01, -8.5D-01, -9.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.344097 2 C s 72 -11.682610 3 C s
# 167 11.530623 6 O s 14 -8.658613 1 C s
# 245 -6.741026 13 H s 138 5.079235 5 O s
# 46 4.859941 2 C pz 15 4.830914 1 C px
# 235 -4.271661 12 H s 45 3.840831 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 3.727003D-01
# MO Center= -9.5D-02, -4.3D-01, -2.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.710146 2 C s 14 -19.423694 1 C s
# 138 -11.879499 5 O s 45 8.913542 2 C py
# 167 7.134577 6 O s 72 -6.035073 3 C s
# 206 4.932463 9 H s 109 -4.896154 4 Cl s
# 73 -4.458332 3 C px 39 4.294332 2 C s
#
# Vector 73 Occ=0.000000D+00 E= 3.821906D-01
# MO Center= 1.8D-01, 1.2D+00, 5.5D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.031939 3 C s 39 -8.830159 2 C s
# 14 -8.378707 1 C s 46 -4.839884 2 C pz
# 43 4.792038 2 C s 45 2.752349 2 C py
# 109 -2.708784 4 Cl s 35 2.641350 2 C s
# 44 -2.637284 2 C px 196 2.387873 8 H s
#
# Vector 74 Occ=0.000000D+00 E= 3.974911D-01
# MO Center= 6.2D-02, 4.7D-01, -5.6D-03, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.914093 1 C s 138 -5.924450 5 O s
# 39 5.135495 2 C s 72 5.084868 3 C s
# 109 -4.429743 4 Cl s 196 -3.650282 8 H s
# 15 -3.390865 1 C px 68 -2.905841 3 C s
# 46 2.789430 2 C pz 73 2.523314 3 C px
#
# Vector 75 Occ=0.000000D+00 E= 4.079449D-01
# MO Center= 1.2D-01, 6.5D-01, 3.9D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.054108 1 C s 43 -10.984544 2 C s
# 45 -8.851331 2 C py 196 -5.754764 8 H s
# 73 -5.116421 3 C px 206 -4.991503 9 H s
# 15 -4.836703 1 C px 39 4.683679 2 C s
# 10 4.237447 1 C s 16 4.019094 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.253939D-01
# MO Center= 1.1D-01, 5.9D-01, 4.7D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.617935 2 C s 109 -7.348217 4 Cl s
# 72 4.936471 3 C s 68 4.416975 3 C s
# 14 -4.220169 1 C s 138 -3.482878 5 O s
# 74 3.417311 3 C py 45 2.877773 2 C py
# 215 -2.717927 10 H s 44 2.160315 2 C px
#
# Vector 77 Occ=0.000000D+00 E= 4.369474D-01
# MO Center= 1.7D-01, 5.6D-01, 5.3D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.563289 2 C s 68 -6.763893 3 C s
# 43 -5.674065 2 C s 10 -4.625633 1 C s
# 72 4.066196 3 C s 235 -2.837922 12 H s
# 75 -2.800947 3 C pz 46 -2.615342 2 C pz
# 138 2.387495 5 O s 74 -2.104714 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.524668D-01
# MO Center= 2.1D-01, 1.0D+00, 7.8D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.378484 1 C s 72 -10.314314 3 C s
# 43 -9.668564 2 C s 109 7.956629 4 Cl s
# 68 -4.553969 3 C s 45 -3.296994 2 C py
# 167 -2.700971 6 O s 138 2.669052 5 O s
# 10 2.655582 1 C s 46 2.398023 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.623922D-01
# MO Center= -1.4D-01, 8.5D-01, -1.3D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.781437 3 C s 68 6.219864 3 C s
# 43 -4.779347 2 C s 39 -4.202227 2 C s
# 138 3.547133 5 O s 235 -3.333922 12 H s
# 109 -2.935991 4 Cl s 64 -1.707041 3 C s
# 185 1.705001 7 H s 108 -1.509338 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.656326D-01
# MO Center= -5.8D-02, 1.2D+00, 8.7D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.363491 2 C s 72 -8.170525 3 C s
# 14 -3.854477 1 C s 39 -3.353883 2 C s
# 68 -3.295745 3 C s 75 2.928635 3 C pz
# 10 2.700727 1 C s 216 2.548115 10 H s
# 73 -2.532842 3 C px 226 -2.519808 11 H s
#
# Vector 81 Occ=0.000000D+00 E= 4.764628D-01
# MO Center= 2.9D-01, -5.0D-01, -2.6D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.275052 1 C s 43 -14.602667 2 C s
# 10 12.296162 1 C s 167 -8.168700 6 O s
# 39 -5.225634 2 C s 68 -4.530724 3 C s
# 196 -4.540484 8 H s 6 -3.683690 1 C s
# 45 -3.473098 2 C py 195 -3.069905 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.982592D-01
# MO Center= 5.0D-01, 5.7D-01, 4.7D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.170716 2 C s 72 -13.517242 3 C s
# 14 -12.790072 1 C s 68 -6.306483 3 C s
# 109 4.783329 4 Cl s 17 -4.007366 1 C pz
# 45 3.956035 2 C py 10 -3.855217 1 C s
# 226 3.668758 11 H s 73 3.453916 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.085273D-01
# MO Center= 4.6D-01, -3.7D-01, 3.7D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.126501 3 C s 43 -17.434816 2 C s
# 39 5.491740 2 C s 68 -4.919389 3 C s
# 45 -4.205162 2 C py 46 -3.239408 2 C pz
# 42 2.669935 2 C pz 11 -2.185663 1 C px
# 226 -2.099075 11 H s 109 -2.086013 4 Cl s
#
# Vector 84 Occ=0.000000D+00 E= 5.209291D-01
# MO Center= 5.5D-01, -1.8D-01, 3.9D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.844009 2 C s 14 -16.548249 1 C s
# 72 -13.374844 3 C s 10 -11.307789 1 C s
# 68 -6.133106 3 C s 45 5.216883 2 C py
# 39 4.203435 2 C s 138 -3.932583 5 O s
# 74 3.506743 3 C py 109 -3.489573 4 Cl s
#
# Vector 85 Occ=0.000000D+00 E= 5.264656D-01
# MO Center= -2.8D-02, -3.2D-01, 4.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.302236 2 C s 72 -9.405031 3 C s
# 10 -8.215011 1 C s 14 -6.612348 1 C s
# 235 -4.350041 12 H s 45 3.985083 2 C py
# 138 3.310994 5 O s 225 -2.921938 11 H s
# 75 2.459169 3 C pz 206 2.319318 9 H s
#
# Vector 86 Occ=0.000000D+00 E= 5.390109D-01
# MO Center= 3.6D-01, -3.8D-01, -1.6D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.378060 1 C s 93 4.040165 4 Cl s
# 39 3.934738 2 C s 245 -3.813861 13 H s
# 68 3.581150 3 C s 72 -3.351806 3 C s
# 10 -3.092435 1 C s 216 2.951429 10 H s
# 185 1.923458 7 H s 13 -1.840848 1 C pz
#
# Vector 87 Occ=0.000000D+00 E= 5.476794D-01
# MO Center= 2.4D-01, -2.6D-01, -6.7D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.660690 2 C s 72 -13.043373 3 C s
# 14 -12.673754 1 C s 39 7.004049 2 C s
# 45 6.274201 2 C py 109 -4.289051 4 Cl s
# 68 -3.598582 3 C s 138 -3.037664 5 O s
# 15 2.945691 1 C px 74 2.871648 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.538056D-01
# MO Center= 7.5D-02, -3.7D-01, 2.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.664226 2 C s 14 7.855212 1 C s
# 43 -7.868310 2 C s 109 7.012022 4 Cl s
# 10 -6.869153 1 C s 72 -4.188535 3 C s
# 138 3.779044 5 O s 42 -3.473425 2 C pz
# 68 -3.413349 3 C s 45 -3.350872 2 C py
#
# Vector 89 Occ=0.000000D+00 E= 5.769107D-01
# MO Center= 1.4D-01, 4.7D-02, 6.5D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.171508 3 C s 68 9.815897 3 C s
# 109 -8.024648 4 Cl s 10 -7.629926 1 C s
# 43 -3.917145 2 C s 225 -3.809684 11 H s
# 215 -3.649093 10 H s 14 -3.619894 1 C s
# 235 3.386962 12 H s 75 -3.129192 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.822373D-01
# MO Center= 4.2D-01, -4.3D-01, -2.0D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -11.245547 3 C s 43 10.433894 2 C s
# 39 -6.836073 2 C s 14 -5.995615 1 C s
# 13 4.323967 1 C pz 45 4.029215 2 C py
# 93 3.293312 4 Cl s 15 3.125475 1 C px
# 40 -2.964004 2 C px 225 2.817884 11 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.909885D-01
# MO Center= 1.3D-01, -2.2D-01, 6.7D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.360899 3 C s 14 -10.221165 1 C s
# 43 10.035784 2 C s 68 8.925125 3 C s
# 45 7.321775 2 C py 39 -6.362489 2 C s
# 93 -5.856841 4 Cl s 215 -5.581756 10 H s
# 46 -4.761199 2 C pz 109 -4.038709 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.021591D-01
# MO Center= 5.0D-01, -6.7D-01, 4.2D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.304790 1 C s 14 10.824109 1 C s
# 72 6.751074 3 C s 43 -6.680343 2 C s
# 39 -5.433317 2 C s 225 -4.093648 11 H s
# 185 -4.011380 7 H s 138 -3.894012 5 O s
# 245 -3.306514 13 H s 109 -2.939979 4 Cl s
#
# Vector 93 Occ=0.000000D+00 E= 6.191913D-01
# MO Center= 5.0D-02, -4.6D-01, 1.1D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.090748 2 C s 39 10.954102 2 C s
# 72 -10.964539 3 C s 14 -9.331009 1 C s
# 205 -6.432337 9 H s 93 -4.045667 4 Cl s
# 206 -4.057074 9 H s 109 3.664579 4 Cl s
# 235 -2.979668 12 H s 10 -2.904508 1 C s
#
# Vector 94 Occ=0.000000D+00 E= 6.292743D-01
# MO Center= 3.4D-01, -1.1D-01, -1.6D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.576895 1 C s 43 -10.145899 2 C s
# 68 6.798941 3 C s 46 6.280901 2 C pz
# 93 5.272942 4 Cl s 72 -4.526514 3 C s
# 17 4.234769 1 C pz 109 -4.015008 4 Cl s
# 42 -3.578234 2 C pz 74 3.349465 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.460279D-01
# MO Center= 3.0D-01, -5.5D-01, -2.6D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.563220 3 C s 43 18.507563 2 C s
# 14 -7.384862 1 C s 109 6.447967 4 Cl s
# 39 -4.019870 2 C s 215 3.790720 10 H s
# 75 3.518681 3 C pz 44 3.479399 2 C px
# 134 2.781053 5 O s 11 -2.757800 1 C px
#
# Vector 96 Occ=0.000000D+00 E= 6.514117D-01
# MO Center= 2.2D-01, 2.5D-02, -4.8D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.913187 1 C s 10 5.394163 1 C s
# 39 5.354842 2 C s 195 -5.055730 8 H s
# 43 4.524973 2 C s 167 -4.344769 6 O s
# 68 -3.196232 3 C s 205 -2.821037 9 H s
# 138 -2.455791 5 O s 13 -1.879773 1 C pz
#
# Vector 97 Occ=0.000000D+00 E= 6.726487D-01
# MO Center= 1.6D-01, 3.7D-02, 2.3D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.032908 1 C s 39 13.862550 2 C s
# 43 -13.098291 2 C s 72 -10.046256 3 C s
# 109 8.618918 4 Cl s 93 -4.926153 4 Cl s
# 138 -4.029225 5 O s 17 3.970786 1 C pz
# 74 -3.968085 3 C py 35 -3.365016 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.894732D-01
# MO Center= 1.1D-01, -5.2D-01, -3.1D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 14.366148 1 C s 167 -8.961250 6 O s
# 68 7.090181 3 C s 138 -5.992479 5 O s
# 43 4.860410 2 C s 6 -4.151943 1 C s
# 72 4.070392 3 C s 40 -3.972233 2 C px
# 245 3.781732 13 H s 45 -3.334865 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.028002D-01
# MO Center= 1.9D-02, -3.7D-01, 5.2D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.875222 3 C s 43 -17.880919 2 C s
# 39 16.013697 2 C s 68 -9.177599 3 C s
# 138 -4.746192 5 O s 46 -4.534061 2 C pz
# 109 -4.517955 4 Cl s 35 -4.291053 2 C s
# 14 -4.010694 1 C s 75 -3.932746 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.250356D-01
# MO Center= -7.5D-02, -7.5D-01, -6.6D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.363042 2 C s 14 -7.850558 1 C s
# 10 6.219035 1 C s 72 -5.074540 3 C s
# 17 -2.750927 1 C pz 45 2.632957 2 C py
# 46 -2.352680 2 C pz 163 -2.292697 6 O s
# 235 -2.115566 12 H s 167 -2.078954 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.498645D-01
# MO Center= 2.0D-02, 1.2D-01, 6.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -7.345825 2 C s 138 -6.830086 5 O s
# 14 6.726667 1 C s 39 6.236863 2 C s
# 10 5.583040 1 C s 72 4.354849 3 C s
# 167 -4.315818 6 O s 235 2.993236 12 H s
# 68 2.976426 3 C s 69 -2.564191 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.138583D-01
# MO Center= -4.2D-01, -1.3D-01, 1.9D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -11.125052 2 C s 10 10.145480 1 C s
# 68 6.081334 3 C s 14 5.770878 1 C s
# 43 -4.763968 2 C s 72 -4.240493 3 C s
# 167 -3.047513 6 O s 6 -2.888423 1 C s
# 35 2.270790 2 C s 134 2.063583 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.395304D-01
# MO Center= 5.6D-02, 6.3D-01, 5.3D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.519025 3 C s 93 7.966751 4 Cl s
# 43 -6.547509 2 C s 68 -5.657607 3 C s
# 138 4.232799 5 O s 45 -3.677585 2 C py
# 92 -3.059362 4 Cl s 41 -2.636841 2 C py
# 107 -2.297581 4 Cl py 167 -2.282663 6 O s
#
# Vector 104 Occ=0.000000D+00 E= 8.533233D-01
# MO Center= 1.5D-01, -4.0D-01, -3.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.197746 2 C s 10 -10.123258 1 C s
# 93 -4.146625 4 Cl s 35 -3.622424 2 C s
# 13 -2.530330 1 C pz 6 2.388043 1 C s
# 40 2.082112 2 C px 56 -2.035496 2 C dyy
# 53 -1.946977 2 C dxx 43 1.862866 2 C s
#
# Vector 105 Occ=0.000000D+00 E= 8.605723D-01
# MO Center= 1.3D-01, 3.2D-03, 1.7D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.614056 3 C s 14 4.278955 1 C s
# 45 -3.909154 2 C py 43 -3.651044 2 C s
# 39 -3.474412 2 C s 64 -3.301274 3 C s
# 41 -2.926693 2 C py 167 -2.657631 6 O s
# 71 -2.226970 3 C pz 206 -2.208357 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.025482D-01
# MO Center= 1.0D-01, -7.5D-01, -3.7D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.946717 1 C s 43 -6.526251 2 C s
# 39 -6.076638 2 C s 72 5.213710 3 C s
# 14 4.010328 1 C s 42 3.763384 2 C pz
# 45 -3.493600 2 C py 6 -3.333644 1 C s
# 167 -3.214488 6 O s 13 2.855833 1 C pz
#
# Vector 107 Occ=0.000000D+00 E= 9.202021D-01
# MO Center= -9.7D-02, -3.8D-01, 1.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -6.621679 3 C s 39 6.094725 2 C s
# 138 -4.840233 5 O s 93 4.055298 4 Cl s
# 45 3.735016 2 C py 10 -3.309922 1 C s
# 134 2.893462 5 O s 41 2.790400 2 C py
# 109 -2.724885 4 Cl s 43 2.468876 2 C s
#
# Vector 108 Occ=0.000000D+00 E= 9.362160D-01
# MO Center= 3.0D-01, -4.8D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.275713 2 C s 72 -5.095522 3 C s
# 14 -4.545958 1 C s 93 2.582883 4 Cl s
# 40 -2.512760 2 C px 167 2.488809 6 O s
# 134 -2.191348 5 O s 11 1.954919 1 C px
# 13 1.845538 1 C pz 71 1.717925 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.867569D-01
# MO Center= -2.1D-01, -8.8D-01, -6.8D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.226223 2 C s 72 6.257485 3 C s
# 109 -4.366030 4 Cl s 42 -3.172359 2 C pz
# 138 -2.902058 5 O s 13 -2.766827 1 C pz
# 10 -2.724464 1 C s 167 -2.600330 6 O s
# 41 2.580761 2 C py 164 -2.440553 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.002040D+00
# MO Center= 3.1D-01, -4.7D-01, -1.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.785520 3 C s 10 4.849703 1 C s
# 68 -3.829838 3 C s 134 -3.577607 5 O s
# 12 -3.526458 1 C py 43 -2.847569 2 C s
# 69 2.779660 3 C px 167 -2.663256 6 O s
# 14 2.507867 1 C s 40 -2.357273 2 C px
#
# Vector 111 Occ=0.000000D+00 E= 1.026898D+00
# MO Center= -2.2D-01, -4.9D-01, -4.8D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.337008 2 C s 138 -6.213722 5 O s
# 14 -3.829075 1 C s 167 -3.139810 6 O s
# 40 -3.118933 2 C px 45 2.976349 2 C py
# 46 -2.665730 2 C pz 109 -2.669409 4 Cl s
# 72 2.502247 3 C s 71 -2.007969 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.037617D+00
# MO Center= -4.1D-01, -6.3D-01, -3.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.348029 2 C s 14 -8.653423 1 C s
# 10 -4.829889 1 C s 39 4.789566 2 C s
# 93 -3.710968 4 Cl s 46 -3.563367 2 C pz
# 163 2.776570 6 O s 134 -2.729362 5 O s
# 40 -2.330803 2 C px 135 -2.260867 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.077538D+00
# MO Center= 3.2D-01, -4.4D-01, -1.4D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.260415 2 C s 39 5.414517 2 C s
# 68 -4.328239 3 C s 138 -3.618160 5 O s
# 72 -2.860025 3 C s 41 2.754798 2 C py
# 42 -2.735963 2 C pz 93 2.678673 4 Cl s
# 10 -2.574112 1 C s 11 2.517793 1 C px
#
# Vector 114 Occ=0.000000D+00 E= 1.087648D+00
# MO Center= 9.2D-03, -8.7D-01, -4.7D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.634496 2 C s 72 -4.163312 3 C s
# 138 -4.017746 5 O s 68 -3.372343 3 C s
# 14 -3.274255 1 C s 10 3.199733 1 C s
# 163 3.197762 6 O s 206 -2.617174 9 H s
# 45 -2.090775 2 C py 244 -1.984191 13 H s
#
# Vector 115 Occ=0.000000D+00 E= 1.096412D+00
# MO Center= 1.6D-01, -7.5D-01, -7.1D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.727917 2 C s 14 -17.871331 1 C s
# 10 -7.489880 1 C s 167 6.920600 6 O s
# 138 -5.776382 5 O s 39 5.740231 2 C s
# 72 -5.230221 3 C s 45 5.183077 2 C py
# 68 -3.916412 3 C s 134 3.244454 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.102572D+00
# MO Center= 2.5D-01, -6.8D-01, -2.7D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.408110 1 C s 43 -6.522716 2 C s
# 10 4.210129 1 C s 134 3.315214 5 O s
# 46 2.747122 2 C pz 11 -2.009980 1 C px
# 93 1.909014 4 Cl s 45 -1.838746 2 C py
# 196 -1.618856 8 H s 71 -1.529780 3 C pz
#
# Vector 117 Occ=0.000000D+00 E= 1.116302D+00
# MO Center= -6.6D-01, -8.4D-01, 7.8D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.698798 2 C s 14 -8.909084 1 C s
# 138 -8.075222 5 O s 45 4.085999 2 C py
# 10 -3.487038 1 C s 39 2.615890 2 C s
# 109 -2.617855 4 Cl s 134 2.532264 5 O s
# 15 2.124555 1 C px 72 -1.982285 3 C s
#
# Vector 118 Occ=0.000000D+00 E= 1.124365D+00
# MO Center= 2.2D-02, -8.4D-01, -5.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.238719 2 C s 10 -7.319439 1 C s
# 43 6.381955 2 C s 68 -4.816159 3 C s
# 14 -3.189896 1 C s 42 -2.147297 2 C pz
# 163 2.151074 6 O s 134 -2.024814 5 O s
# 72 -1.953391 3 C s 64 1.874166 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149191D+00
# MO Center= 2.5D-01, -8.5D-01, -8.9D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.789819 2 C s 14 9.953066 1 C s
# 163 8.346488 6 O s 10 -6.333066 1 C s
# 167 -4.349063 6 O s 138 3.106907 5 O s
# 46 2.698639 2 C pz 11 2.579725 1 C px
# 159 -2.093957 6 O s 16 -1.820111 1 C py
#
# Vector 120 Occ=0.000000D+00 E= 1.155181D+00
# MO Center= -1.8D-01, -6.7D-01, -1.1D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.737254 2 C s 41 -3.434949 2 C py
# 43 3.443914 2 C s 10 -3.148606 1 C s
# 68 2.889834 3 C s 71 -2.090787 3 C pz
# 205 -1.977680 9 H s 12 1.668497 1 C py
# 72 -1.665743 3 C s 6 1.589610 1 C s
#
# Vector 121 Occ=0.000000D+00 E= 1.177146D+00
# MO Center= -1.5D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.081975 2 C s 72 -9.307386 3 C s
# 10 -8.114674 1 C s 39 6.374931 2 C s
# 14 -5.517670 1 C s 68 -4.896551 3 C s
# 44 3.965620 2 C px 167 3.707609 6 O s
# 46 3.531733 2 C pz 134 -3.266489 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.191531D+00
# MO Center= -1.1D-01, -5.9D-01, -2.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.615386 2 C s 163 -6.078191 6 O s
# 72 -5.705762 3 C s 14 -4.628621 1 C s
# 45 4.607898 2 C py 134 -3.535914 5 O s
# 68 -3.160257 3 C s 167 3.101322 6 O s
# 15 2.889196 1 C px 41 2.714995 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.217613D+00
# MO Center= 3.4D-01, -4.6D-01, 2.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.622494 3 C s 10 4.946873 1 C s
# 14 4.748176 1 C s 138 -4.474291 5 O s
# 43 -4.280943 2 C s 68 3.868465 3 C s
# 39 -3.281762 2 C s 134 2.984821 5 O s
# 109 -2.504573 4 Cl s 167 -2.337022 6 O s
#
# Vector 124 Occ=0.000000D+00 E= 1.222171D+00
# MO Center= 3.0D-01, -6.1D-01, -4.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.230385 3 C s 72 7.020411 3 C s
# 134 -5.781572 5 O s 40 -4.620432 2 C px
# 43 -3.645114 2 C s 71 -2.674884 3 C pz
# 12 -2.355918 1 C py 64 -2.272559 3 C s
# 10 2.257404 1 C s 82 -2.151119 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.228728D+00
# MO Center= 2.1D-01, -3.7D-01, 2.5D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.345934 1 C s 39 -6.488485 2 C s
# 14 3.990624 1 C s 68 4.001564 3 C s
# 43 -3.549940 2 C s 40 2.909459 2 C px
# 11 -2.609082 1 C px 6 -2.541803 1 C s
# 70 2.532171 3 C py 93 -2.540577 4 Cl s
#
# Vector 126 Occ=0.000000D+00 E= 1.264242D+00
# MO Center= -3.6D-02, -6.1D-01, -1.7D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.282878 3 C s 43 -6.419172 2 C s
# 68 6.276264 3 C s 134 3.158181 5 O s
# 42 -2.815304 2 C pz 11 2.444296 1 C px
# 109 -2.438435 4 Cl s 225 -2.109457 11 H s
# 14 1.702330 1 C s 138 -1.500956 5 O s
#
# Vector 127 Occ=0.000000D+00 E= 1.271728D+00
# MO Center= 3.5D-01, -4.6D-01, 1.2D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.517619 2 C s 39 4.437368 2 C s
# 68 -3.822174 3 C s 134 -3.560511 5 O s
# 14 -3.080022 1 C s 138 -3.083344 5 O s
# 10 2.829491 1 C s 40 -2.817616 2 C px
# 64 2.204445 3 C s 93 -2.088780 4 Cl s
#
# Vector 128 Occ=0.000000D+00 E= 1.309032D+00
# MO Center= 2.9D-01, -2.9D-01, -3.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.897654 1 C s 43 -4.499247 2 C s
# 72 2.762496 3 C s 35 -2.512288 2 C s
# 70 -2.268500 3 C py 58 -2.159562 2 C dzz
# 13 2.079470 1 C pz 46 2.026715 2 C pz
# 196 -1.915446 8 H s 42 -1.794634 2 C pz
#
# Vector 129 Occ=0.000000D+00 E= 1.316050D+00
# MO Center= 2.7D-01, -4.8D-01, -2.4D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.860603 3 C s 43 6.263991 2 C s
# 10 -6.128928 1 C s 71 -4.124621 3 C pz
# 64 -3.805578 3 C s 72 -3.664164 3 C s
# 14 -3.481265 1 C s 85 -2.711827 3 C dyy
# 138 -2.306613 5 O s 82 -2.275666 3 C dxx
#
# Vector 130 Occ=0.000000D+00 E= 1.322872D+00
# MO Center= 4.3D-01, -4.0D-01, -1.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.396669 1 C s 10 7.605426 1 C s
# 43 -6.297069 2 C s 72 -5.088751 3 C s
# 39 -3.983683 2 C s 41 -3.655809 2 C py
# 13 3.327455 1 C pz 215 3.162105 10 H s
# 93 3.132864 4 Cl s 109 2.868372 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.364320D+00
# MO Center= 2.3D-01, -5.2D-01, -1.1D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.541052 2 C s 68 -5.224520 3 C s
# 43 -4.524658 2 C s 134 4.386718 5 O s
# 13 4.119517 1 C pz 42 3.610674 2 C pz
# 71 3.450500 3 C pz 163 3.171810 6 O s
# 167 3.000715 6 O s 12 2.685808 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.390973D+00
# MO Center= 1.8D-01, -3.6D-01, -2.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.178711 2 C s 68 3.990745 3 C s
# 163 -3.967065 6 O s 72 -3.481459 3 C s
# 10 -3.352518 1 C s 39 2.269562 2 C s
# 195 2.170697 8 H s 6 2.083602 1 C s
# 12 -2.068241 1 C py 69 -2.053356 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 1.398849D+00
# MO Center= 1.3D-01, -5.4D-01, -1.9D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.375906 1 C s 68 4.207966 3 C s
# 134 -4.187090 5 O s 6 -4.129884 1 C s
# 163 3.699463 6 O s 14 3.240638 1 C s
# 45 -3.094597 2 C py 43 -3.014843 2 C s
# 27 -2.946139 1 C dyy 29 -2.861945 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.412206D+00
# MO Center= -8.0D-03, -7.8D-01, -3.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.661692 1 C s 43 -6.636378 2 C s
# 39 -5.852111 2 C s 68 5.806734 3 C s
# 14 4.348938 1 C s 235 3.226246 12 H s
# 167 -3.052092 6 O s 163 -2.953699 6 O s
# 245 2.897832 13 H s 41 -2.687123 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425314D+00
# MO Center= 6.5D-02, -8.9D-01, -5.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.973477 1 C s 14 8.820719 1 C s
# 72 -5.451560 3 C s 43 -4.053293 2 C s
# 167 -3.229377 6 O s 134 -3.182277 5 O s
# 109 3.020511 4 Cl s 6 -2.974146 1 C s
# 40 -2.534854 2 C px 68 2.481372 3 C s
#
# Vector 136 Occ=0.000000D+00 E= 1.458876D+00
# MO Center= 3.8D-01, -6.4D-01, 8.5D-03, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.377608 3 C s 10 4.017542 1 C s
# 194 3.748232 8 H s 138 3.107029 5 O s
# 27 -2.711676 1 C dyy 163 2.538097 6 O s
# 6 -2.427831 1 C s 12 -2.419839 1 C py
# 40 2.415394 2 C px 225 2.295205 11 H s
#
# Vector 137 Occ=0.000000D+00 E= 1.463726D+00
# MO Center= 2.0D-01, -6.1D-01, 2.9D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.486089 2 C s 68 -5.905136 3 C s
# 10 5.318964 1 C s 205 -3.290653 9 H s
# 64 2.733262 3 C s 72 -2.678740 3 C s
# 206 -2.429098 9 H s 45 -2.390402 2 C py
# 11 -2.343741 1 C px 87 2.336889 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 1.468778D+00
# MO Center= -2.9D-01, -6.1D-01, 2.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.926230 3 C s 39 -4.132294 2 C s
# 42 4.066029 2 C pz 43 3.497880 2 C s
# 235 3.125960 12 H s 134 -2.926867 5 O s
# 64 -2.868062 3 C s 35 2.567906 2 C s
# 205 -2.478951 9 H s 82 -2.425964 3 C dxx
#
# Vector 139 Occ=0.000000D+00 E= 1.481814D+00
# MO Center= 3.5D-01, -3.4D-01, 2.4D-04, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.655778 1 C s 72 -4.879418 3 C s
# 39 -3.882659 2 C s 11 3.395456 1 C px
# 46 2.837730 2 C pz 68 -2.851346 3 C s
# 41 -2.548959 2 C py 134 2.555269 5 O s
# 87 2.505818 3 C dzz 58 2.463782 2 C dzz
#
# Vector 140 Occ=0.000000D+00 E= 1.526339D+00
# MO Center= 8.4D-01, -1.6D-01, 4.1D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.686083 3 C s 14 4.441920 1 C s
# 39 -3.644080 2 C s 85 -3.505770 3 C dyy
# 87 -3.283430 3 C dzz 64 -3.014775 3 C s
# 215 -2.818992 10 H s 185 -2.670803 7 H s
# 82 -2.386153 3 C dxx 10 2.219577 1 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.550135D+00
# MO Center= 2.9D-01, -4.4D-01, -2.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.806921 3 C s 64 3.867296 3 C s
# 184 -3.503247 7 H s 24 3.466636 1 C dxx
# 39 -3.473357 2 C s 68 -3.394698 3 C s
# 82 3.122901 3 C dxx 43 -2.729159 2 C s
# 6 2.610526 1 C s 14 -2.479077 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.572278D+00
# MO Center= 4.9D-01, -5.6D-01, 2.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.723729 3 C s 14 -6.815144 1 C s
# 39 5.762735 2 C s 41 -3.795791 2 C py
# 45 -3.754677 2 C py 205 -3.735046 9 H s
# 109 -3.091591 4 Cl s 215 -2.938397 10 H s
# 204 -2.830628 9 H s 214 -2.820335 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.592820D+00
# MO Center= 1.7D-01, -5.9D-01, 8.4D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.225981 2 C s 10 7.005283 1 C s
# 14 6.994979 1 C s 72 -4.903286 3 C s
# 58 -4.187074 2 C dzz 35 -3.783717 2 C s
# 53 -3.434830 2 C dxx 167 -3.137248 6 O s
# 205 -3.045684 9 H s 195 -2.875819 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609720D+00
# MO Center= 1.3D-01, -5.7D-01, 9.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.184074 3 C s 10 9.745194 1 C s
# 43 -8.339045 2 C s 167 -4.905088 6 O s
# 138 -4.558192 5 O s 6 -4.429340 1 C s
# 24 -3.649735 1 C dxx 27 -2.827059 1 C dyy
# 29 -2.809794 1 C dzz 224 -2.670074 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.623045D+00
# MO Center= -3.0D-02, -3.6D-01, 1.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.782419 2 C s 68 -10.059924 3 C s
# 43 -6.452434 2 C s 35 -5.896624 2 C s
# 72 5.503513 3 C s 56 -4.861810 2 C dyy
# 10 -4.585863 1 C s 53 -4.342896 2 C dxx
# 41 4.025979 2 C py 64 3.323847 3 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.640577D+00
# MO Center= 2.5D-01, -6.0D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.414665 2 C s 10 -16.364099 1 C s
# 35 -7.326360 2 C s 56 -6.304387 2 C dyy
# 14 5.562254 1 C s 6 5.524779 1 C s
# 58 -5.009272 2 C dzz 27 4.451068 1 C dyy
# 68 -4.398361 3 C s 53 -3.988763 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.697349D+00
# MO Center= -6.7D-02, -5.0D-01, -4.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.797757 1 C s 39 -6.969652 2 C s
# 204 -3.272369 9 H s 57 -3.244253 2 C dyz
# 43 3.147916 2 C s 35 2.865946 2 C s
# 41 -2.817803 2 C py 56 2.737007 2 C dyy
# 42 2.496165 2 C pz 134 2.440806 5 O s
#
# Vector 148 Occ=0.000000D+00 E= 1.801775D+00
# MO Center= 1.0D-01, 1.6D+00, 7.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.644851 4 Cl s 72 8.990698 3 C s
# 109 -7.267380 4 Cl s 43 -5.987865 2 C s
# 122 -5.145800 4 Cl dyy 68 -5.095177 3 C s
# 119 -5.025216 4 Cl dxx 124 -5.021332 4 Cl dzz
# 10 3.701809 1 C s 14 2.739066 1 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860234D+00
# MO Center= -4.4D-01, -8.0D-01, -7.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.191134 2 C s 14 -6.417573 1 C s
# 39 5.117140 2 C s 68 -3.305024 3 C s
# 72 -3.054876 3 C s 41 2.501548 2 C py
# 45 1.722677 2 C py 10 -1.582592 1 C s
# 57 1.589353 2 C dyz 93 1.377883 4 Cl s
#
# Vector 150 Occ=0.000000D+00 E= 1.907455D+00
# MO Center= -4.2D-01, -1.2D+00, -1.0D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.081385 1 C s 72 -2.652115 3 C s
# 39 -2.241199 2 C s 10 1.952978 1 C s
# 6 -1.495420 1 C s 27 -1.484115 1 C dyy
# 134 -1.487484 5 O s 194 1.426663 8 H s
# 138 1.208967 5 O s 152 -1.142707 5 O dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.005728D+00
# MO Center= -1.9D-01, -1.0D+00, -7.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.389517 3 C s 43 -3.927774 2 C s
# 42 2.065808 2 C pz 46 -1.647049 2 C pz
# 14 -1.603130 1 C s 54 1.368307 2 C dxy
# 224 1.198195 11 H s 39 1.028112 2 C s
# 74 -0.962860 3 C py 150 -0.896728 5 O dxz
#
# Vector 152 Occ=0.000000D+00 E= 2.044803D+00
# MO Center= -3.5D-01, -7.9D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.713836 2 C s 10 4.024070 1 C s
# 68 -3.751008 3 C s 72 -3.686723 3 C s
# 55 2.572193 2 C dxz 24 -2.073407 1 C dxx
# 14 -2.037047 1 C s 25 -1.574285 1 C dxy
# 6 -1.468582 1 C s 109 1.475013 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.121889D+00
# MO Center= -8.3D-01, -7.6D-01, -2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.099027 1 C s 72 3.630416 3 C s
# 134 -2.886750 5 O s 39 -2.744339 2 C s
# 54 -2.363789 2 C dxy 35 2.154903 2 C s
# 204 -1.997918 9 H s 41 -1.703145 2 C py
# 135 -1.706781 5 O px 43 1.530908 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.179862D+00
# MO Center= -1.8D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.347223 1 C s 163 -2.163718 6 O s
# 26 1.883012 1 C dxz 68 1.758504 3 C s
# 138 -1.747826 5 O s 167 -1.581338 6 O s
# 55 1.520234 2 C dxz 165 -1.351111 6 O py
# 10 1.299305 1 C s 43 -1.214880 2 C s
#
# Vector 155 Occ=0.000000D+00 E= 2.232053D+00
# MO Center= 1.8D-01, -1.1D+00, -1.5D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.177474 6 O s 10 -4.448438 1 C s
# 43 -4.434025 2 C s 12 2.260497 1 C py
# 28 -2.177838 1 C dyz 134 1.969117 5 O s
# 14 1.939405 1 C s 165 1.858145 6 O py
# 166 1.769077 6 O pz 164 1.699577 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.273964D+00
# MO Center= -5.6D-01, -2.8D-01, -1.2D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.474463 2 C s 39 4.334503 2 C s
# 134 -4.197734 5 O s 40 -3.651424 2 C px
# 138 -3.587365 5 O s 163 -3.293611 6 O s
# 135 -2.990109 5 O px 109 -2.713403 4 Cl s
# 68 2.543660 3 C s 45 2.149523 2 C py
#
# Vector 157 Occ=0.000000D+00 E= 2.321698D+00
# MO Center= 2.6D-02, 1.2D+00, 4.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 3.250935 6 O s 244 -2.992950 13 H s
# 43 2.956658 2 C s 103 -1.845150 4 Cl px
# 164 -1.685005 6 O px 100 1.636060 4 Cl px
# 134 -1.621044 5 O s 10 1.333830 1 C s
# 72 -1.294108 3 C s 250 -1.235539 13 H px
#
# Vector 158 Occ=0.000000D+00 E= 2.327785D+00
# MO Center= 8.8D-03, -6.6D-01, -1.1D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.095129 6 O s 244 -6.819984 13 H s
# 164 -3.900052 6 O px 250 -2.798729 13 H px
# 134 -2.586335 5 O s 167 -2.248713 6 O s
# 72 2.155970 3 C s 245 1.938964 13 H s
# 168 1.528940 6 O px 45 -1.426881 2 C py
#
# Vector 159 Occ=0.000000D+00 E= 2.367718D+00
# MO Center= -7.4D-01, -1.5D-01, 1.3D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.627711 2 C s 134 -6.282896 5 O s
# 234 6.271072 12 H s 72 -4.658388 3 C s
# 136 -3.630252 5 O py 14 -2.996390 1 C s
# 241 -2.486569 12 H py 244 1.892014 13 H s
# 164 1.542456 6 O px 39 -1.426841 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.376057D+00
# MO Center= 2.5D-02, 1.5D+00, 7.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.593740 2 C s 39 -4.069331 2 C s
# 14 -3.319476 1 C s 72 -3.278275 3 C s
# 105 -1.946119 4 Cl pz 102 1.643775 4 Cl pz
# 134 1.609548 5 O s 41 -1.352154 2 C py
# 108 1.290427 4 Cl pz 244 -1.269025 13 H s
#
# Vector 161 Occ=0.000000D+00 E= 2.425486D+00
# MO Center= 9.0D-02, 1.7D+00, 9.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.410994 2 C s 39 4.933469 2 C s
# 14 -3.909361 1 C s 10 -2.749149 1 C s
# 68 -2.751298 3 C s 134 -2.172005 5 O s
# 115 1.836243 4 Cl dxz 72 -1.505031 3 C s
# 121 -1.356303 4 Cl dxz 45 1.332288 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.448939D+00
# MO Center= -1.6D-01, 1.2D+00, 6.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.450625 2 C s 134 4.632106 5 O s
# 68 -3.864068 3 C s 234 -3.810806 12 H s
# 136 2.238702 5 O py 35 -2.071686 2 C s
# 10 -1.675577 1 C s 71 1.597981 3 C pz
# 53 -1.514215 2 C dxx 241 1.495356 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.460165D+00
# MO Center= -6.9D-02, 9.0D-01, 6.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.249050 2 C s 10 -3.055803 1 C s
# 138 -2.834339 5 O s 35 -2.623697 2 C s
# 56 -2.335198 2 C dyy 68 -2.220531 3 C s
# 58 -1.932858 2 C dzz 72 1.933319 3 C s
# 104 1.864665 4 Cl py 43 1.825601 2 C s
#
# Vector 164 Occ=0.000000D+00 E= 2.529870D+00
# MO Center= 1.1D-01, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.356238 2 C s 14 -2.428509 1 C s
# 114 -1.440243 4 Cl dxy 138 -1.409345 5 O s
# 120 1.265888 4 Cl dxy 45 1.249488 2 C py
# 40 -1.159482 2 C px 215 -1.162042 10 H s
# 73 1.130726 3 C px 214 0.973467 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.603744D+00
# MO Center= 1.1D-01, 1.4D+00, 8.0D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.988987 2 C s 138 -2.357422 5 O s
# 10 -2.046656 1 C s 35 -1.951166 2 C s
# 163 1.894135 6 O s 41 1.839127 2 C py
# 68 -1.832213 3 C s 56 -1.623640 2 C dyy
# 72 1.567203 3 C s 123 -1.497225 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.639818D+00
# MO Center= 1.6D-01, -7.5D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.968290 1 C s 43 -4.575402 2 C s
# 10 3.150203 1 C s 93 2.374142 4 Cl s
# 167 -2.270390 6 O s 184 2.023118 7 H s
# 163 1.682381 6 O s 45 -1.623829 2 C py
# 11 -1.600908 1 C px 194 -1.555153 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.688900D+00
# MO Center= -1.7D-01, 7.6D-01, 5.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.254347 4 Cl s 43 -5.405951 2 C s
# 68 -4.841265 3 C s 39 3.321918 2 C s
# 14 2.828468 1 C s 138 2.390636 5 O s
# 134 -1.916551 5 O s 119 -1.719300 4 Cl dxx
# 124 -1.691786 4 Cl dzz 92 -1.534700 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712750D+00
# MO Center= -5.3D-01, -1.7D-01, -1.9D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.752582 2 C s 72 -9.370543 3 C s
# 14 -8.119764 1 C s 39 -5.468869 2 C s
# 45 3.250331 2 C py 134 2.101825 5 O s
# 93 2.064756 4 Cl s 138 -1.920209 5 O s
# 68 -1.609376 3 C s 224 -1.593644 11 H s
#
# Vector 169 Occ=0.000000D+00 E= 2.775275D+00
# MO Center= 4.9D-01, -3.8D-01, 7.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.332874 3 C s 214 3.179686 10 H s
# 204 -2.929930 9 H s 68 -2.530250 3 C s
# 109 -2.104603 4 Cl s 138 -2.070809 5 O s
# 43 -1.766289 2 C s 41 -1.730850 2 C py
# 163 -1.629083 6 O s 184 1.595955 7 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.805766D+00
# MO Center= 2.1D-01, -5.1D-02, 4.9D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.632415 11 H s 69 2.487603 3 C px
# 14 -2.069894 1 C s 194 -2.025109 8 H s
# 214 -1.965120 10 H s 71 -1.632086 3 C pz
# 39 1.409505 2 C s 163 -1.360365 6 O s
# 134 -1.293912 5 O s 244 -1.242435 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.848821D+00
# MO Center= 8.1D-01, -6.2D-01, -5.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.106663 1 C s 184 3.855882 7 H s
# 43 -3.069117 2 C s 68 2.865410 3 C s
# 11 -2.047670 1 C px 41 -2.049511 2 C py
# 10 -1.978258 1 C s 204 -1.372426 9 H s
# 39 -1.247395 2 C s 42 -1.240971 2 C pz
#
# Vector 172 Occ=0.000000D+00 E= 2.919108D+00
# MO Center= 9.4D-02, -2.9D-01, -3.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.755023 2 C s 194 -2.451164 8 H s
# 224 -2.406593 11 H s 72 -2.293081 3 C s
# 35 -2.167312 2 C s 184 1.858344 7 H s
# 134 -1.721623 5 O s 244 -1.677648 13 H s
# 12 1.579363 1 C py 58 -1.368229 2 C dzz
#
# Vector 173 Occ=0.000000D+00 E= 3.016057D+00
# MO Center= 2.7D-01, -9.2D-01, 2.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.657634 9 H s 41 3.692579 2 C py
# 14 2.850130 1 C s 134 -2.181717 5 O s
# 56 -1.449775 2 C dyy 43 -1.419460 2 C s
# 214 1.286509 10 H s 72 1.246265 3 C s
# 203 -1.172867 9 H s 57 1.069475 2 C dyz
#
# Vector 174 Occ=0.000000D+00 E= 3.046407D+00
# MO Center= 4.4D-01, -3.1D-01, 1.0D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.158319 2 C s 194 -3.289180 8 H s
# 14 -3.168577 1 C s 10 2.998733 1 C s
# 68 -2.922017 3 C s 72 -2.806217 3 C s
# 214 2.621198 10 H s 163 -2.242638 6 O s
# 167 2.180512 6 O s 184 -2.083058 7 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.139068D+00
# MO Center= 2.2D-01, -7.4D-01, 1.2D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.480823 1 C s 204 -3.159850 9 H s
# 224 -3.125027 11 H s 41 -2.566588 2 C py
# 167 -2.540304 6 O s 68 2.371446 3 C s
# 14 2.324007 1 C s 72 -2.218727 3 C s
# 138 -1.853171 5 O s 43 1.835996 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190399D+00
# MO Center= 2.5D-02, -3.7D-01, 5.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.833815 5 O s 43 3.076523 2 C s
# 214 -2.577786 10 H s 138 -2.437048 5 O s
# 69 1.554544 3 C px 10 1.492198 1 C s
# 151 -1.439501 5 O dyy 153 -1.279626 5 O dzz
# 68 1.210627 3 C s 72 -1.163174 3 C s
#
# Vector 177 Occ=0.000000D+00 E= 3.200919D+00
# MO Center= 4.9D-01, -7.6D-01, -7.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.791791 1 C s 163 5.446470 6 O s
# 43 -5.401974 2 C s 39 3.594025 2 C s
# 167 -3.312544 6 O s 68 -2.723758 3 C s
# 177 -1.715632 6 O dxx 194 -1.679475 8 H s
# 10 -1.646581 1 C s 180 -1.568177 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.274074D+00
# MO Center= 4.0D-01, -7.3D-01, -8.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.405589 2 C s 163 -5.122379 6 O s
# 14 -4.823586 1 C s 72 -3.162582 3 C s
# 167 3.147470 6 O s 214 -1.595952 10 H s
# 204 -1.496909 9 H s 177 1.426461 6 O dxx
# 244 1.383331 13 H s 180 1.208136 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.305181D+00
# MO Center= -5.4D-01, -5.1D-01, -7.9D-03, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.860371 5 O s 138 -5.131062 5 O s
# 43 4.501401 2 C s 163 2.154938 6 O s
# 151 -2.103504 5 O dyy 153 -2.028302 5 O dzz
# 10 -1.997074 1 C s 184 1.985729 7 H s
# 148 -1.963620 5 O dxx 14 -1.845892 1 C s
#
# Vector 180 Occ=0.000000D+00 E= 3.349860D+00
# MO Center= 4.4D-01, 4.5D-02, 5.9D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.498256 3 C py 42 2.446392 2 C pz
# 10 2.147930 1 C s 134 -1.944162 5 O s
# 66 1.693958 3 C py 41 1.649427 2 C py
# 104 1.615466 4 Cl py 86 -1.499653 3 C dyz
# 93 -1.443620 4 Cl s 39 1.436395 2 C s
#
# Vector 181 Occ=0.000000D+00 E= 3.366596D+00
# MO Center= 4.0D-01, -2.3D-01, 4.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.411689 6 O s 68 -3.732460 3 C s
# 72 -3.172218 3 C s 10 -2.953059 1 C s
# 214 -2.707113 10 H s 64 2.301436 3 C s
# 224 -2.155065 11 H s 82 2.091300 3 C dxx
# 194 2.018574 8 H s 14 1.688031 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.405258D+00
# MO Center= 3.9D-01, -4.6D-01, -1.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.655522 1 C s 43 -2.934252 2 C s
# 13 2.779676 1 C pz 163 2.523766 6 O s
# 68 -2.436381 3 C s 39 -2.346356 2 C s
# 42 2.122770 2 C pz 64 2.132681 3 C s
# 14 2.048796 1 C s 72 1.890174 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.456993D+00
# MO Center= 4.0D-01, -3.6D-01, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.571079 2 C s 163 -4.757909 6 O s
# 14 -3.756811 1 C s 72 -1.790776 3 C s
# 184 1.681871 7 H s 138 -1.592824 5 O s
# 28 1.360621 1 C dyz 39 -1.330237 2 C s
# 134 1.243040 5 O s 45 1.210045 2 C py
#
# Vector 184 Occ=0.000000D+00 E= 3.483286D+00
# MO Center= 1.5D-01, -5.8D-01, 3.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.277101 5 O s 43 -3.511672 2 C s
# 163 3.150446 6 O s 40 2.715260 2 C px
# 14 2.673446 1 C s 135 1.783490 5 O px
# 36 1.711855 2 C px 72 1.709559 3 C s
# 39 -1.601503 2 C s 214 1.525149 10 H s
#
# Vector 185 Occ=0.000000D+00 E= 3.499278D+00
# MO Center= 3.1D-01, -2.8D-01, 6.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.709264 5 O s 39 -1.467083 2 C s
# 72 1.402230 3 C s 138 -1.325102 5 O s
# 41 1.215116 2 C py 86 1.153722 3 C dyz
# 135 1.151266 5 O px 163 -1.140365 6 O s
# 184 1.105356 7 H s 204 1.090402 9 H s
#
# Vector 186 Occ=0.000000D+00 E= 3.512488D+00
# MO Center= 4.4D-01, -3.5D-01, 1.8D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.851045 2 C s 72 -3.771631 3 C s
# 68 2.633160 3 C s 224 -2.598742 11 H s
# 42 -2.011631 2 C pz 65 -1.704616 3 C px
# 25 -1.524565 1 C dxy 10 -1.465821 1 C s
# 11 1.444418 1 C px 69 -1.394643 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.534325D+00
# MO Center= 3.6D-01, -3.3D-01, 3.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.523027 1 C s 204 2.608397 9 H s
# 72 -2.445455 3 C s 214 2.317305 10 H s
# 134 2.273893 5 O s 35 -2.006721 2 C s
# 138 -1.853048 5 O s 64 -1.562194 3 C s
# 83 1.556336 3 C dxy 69 -1.464541 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563843D+00
# MO Center= 4.1D-01, -5.4D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.155352 1 C s 163 3.071827 6 O s
# 39 -2.929378 2 C s 43 -2.322298 2 C s
# 68 2.236979 3 C s 13 2.155684 1 C pz
# 224 2.101138 11 H s 194 2.069547 8 H s
# 71 -2.051103 3 C pz 184 -1.868190 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.595867D+00
# MO Center= 4.9D-01, -4.2D-01, -2.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.562455 3 C s 194 2.832438 8 H s
# 12 -2.126305 1 C py 39 2.006454 2 C s
# 41 1.869417 2 C py 8 -1.772011 1 C py
# 109 -1.520398 4 Cl s 184 -1.455295 7 H s
# 214 1.422904 10 H s 11 1.413064 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.624977D+00
# MO Center= 3.8D-01, -4.6D-01, -1.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -4.187772 2 C s 10 3.975969 1 C s
# 55 2.013810 2 C dxz 163 -1.978382 6 O s
# 28 1.768948 1 C dyz 35 1.701976 2 C s
# 42 1.626335 2 C pz 41 -1.553210 2 C py
# 83 1.475696 3 C dxy 69 -1.370132 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642722D+00
# MO Center= 2.7D-01, -6.8D-01, -2.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.370499 2 C s 10 6.081762 1 C s
# 43 -4.905820 2 C s 14 3.903285 1 C s
# 6 -3.401421 1 C s 68 3.378326 3 C s
# 167 -2.890311 6 O s 194 2.774768 8 H s
# 57 -2.728662 2 C dyz 214 -2.473165 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.671273D+00
# MO Center= 3.2D-01, -7.2D-01, -5.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.346448 2 C dxz 14 -2.104950 1 C s
# 7 -1.630307 1 C px 40 -1.559314 2 C px
# 13 1.476248 1 C pz 72 1.432251 3 C s
# 29 1.425110 1 C dzz 42 1.422199 2 C pz
# 184 1.148482 7 H s 38 1.133840 2 C pz
#
# Vector 193 Occ=0.000000D+00 E= 3.675328D+00
# MO Center= 1.1D-01, -7.4D-01, -4.3D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.356554 5 O s 58 1.825606 2 C dzz
# 43 1.800874 2 C s 54 -1.757009 2 C dxy
# 184 1.663008 7 H s 26 1.569261 1 C dxz
# 24 -1.543114 1 C dxx 163 -1.473630 6 O s
# 6 -1.348867 1 C s 42 -1.256787 2 C pz
#
# Vector 194 Occ=0.000000D+00 E= 3.684760D+00
# MO Center= 5.0D-01, -4.1D-01, -1.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.861021 3 C s 14 2.374818 1 C s
# 72 -1.509760 3 C s 57 -1.468867 2 C dyz
# 224 -1.404156 11 H s 163 1.304513 6 O s
# 43 -1.232605 2 C s 25 1.176583 1 C dxy
# 71 -1.149527 3 C pz 10 -1.065043 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.710575D+00
# MO Center= 1.8D-01, -6.2D-01, 9.0D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.127823 10 H s 57 1.956280 2 C dyz
# 194 1.957923 8 H s 54 -1.798494 2 C dxy
# 84 -1.794913 3 C dxz 224 -1.704487 11 H s
# 43 1.625995 2 C s 28 1.425244 1 C dyz
# 65 -1.425616 3 C px 14 -1.192700 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.739507D+00
# MO Center= 1.6D-01, -5.3D-01, -6.4D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.826441 9 H s 56 -3.684762 2 C dyy
# 134 -3.564509 5 O s 39 3.410395 2 C s
# 184 2.788414 7 H s 35 -2.488248 2 C s
# 24 -2.004686 1 C dxx 40 -1.832507 2 C px
# 43 1.833020 2 C s 68 1.663931 3 C s
#
# Vector 197 Occ=0.000000D+00 E= 3.822786D+00
# MO Center= -1.5D-01, -3.6D-01, -4.8D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.828451 2 C s 58 -1.875102 2 C dzz
# 214 1.409204 10 H s 25 1.359926 1 C dxy
# 83 1.345898 3 C dxy 35 -1.332428 2 C s
# 65 -1.325882 3 C px 40 -1.260907 2 C px
# 69 -1.194133 3 C px 134 -1.188331 5 O s
#
# Vector 198 Occ=0.000000D+00 E= 3.862167D+00
# MO Center= -5.2D-01, -1.5D+00, -1.5D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.162339 2 C s 14 -3.639324 1 C s
# 39 3.121276 2 C s 10 -2.262398 1 C s
# 72 1.395407 3 C s 109 -1.219689 4 Cl s
# 17 -1.141977 1 C pz 42 -1.060344 2 C pz
# 248 -0.925570 13 H py 54 -0.800771 2 C dxy
#
# Vector 199 Occ=0.000000D+00 E= 3.885621D+00
# MO Center= -2.5D-01, -3.0D-01, 2.1D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -2.354673 3 C s 14 2.284226 1 C s
# 72 -2.120900 3 C s 43 1.596554 2 C s
# 39 1.457860 2 C s 54 -1.347865 2 C dxy
# 64 1.295713 3 C s 10 1.193763 1 C s
# 57 -1.063972 2 C dyz 28 1.012715 1 C dyz
#
# Vector 200 Occ=0.000000D+00 E= 3.909718D+00
# MO Center= 2.0D-01, -2.9D-01, 1.8D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.032192 2 C s 39 2.697468 2 C s
# 72 -2.339826 3 C s 14 -1.822875 1 C s
# 68 -1.775934 3 C s 134 -1.707290 5 O s
# 205 -0.998430 9 H s 58 -0.924874 2 C dzz
# 69 0.801748 3 C px 35 -0.791743 2 C s
#
# Vector 201 Occ=0.000000D+00 E= 3.955552D+00
# MO Center= 5.6D-01, -2.4D-01, 9.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.717454 2 C s 14 -2.204069 1 C s
# 72 -2.022764 3 C s 39 1.532376 2 C s
# 69 -1.342244 3 C px 138 -1.141659 5 O s
# 41 -1.082864 2 C py 205 -1.001940 9 H s
# 44 0.929415 2 C px 215 0.912828 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.989561D+00
# MO Center= 7.3D-01, -3.1D-01, -5.2D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.065969 2 C s 72 -2.231406 3 C s
# 39 0.959987 2 C s 163 0.917751 6 O s
# 45 0.834336 2 C py 25 0.772212 1 C dxy
# 188 0.765857 7 H py 191 -0.768704 7 H py
# 93 -0.756526 4 Cl s 195 -0.753578 8 H s
#
# Vector 203 Occ=0.000000D+00 E= 4.028806D+00
# MO Center= 7.1D-01, -4.9D-01, 1.1D-03, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.351181 2 C s 72 -1.610746 3 C s
# 204 -1.241285 9 H s 41 -1.197366 2 C py
# 205 -0.946965 9 H s 14 -0.798082 1 C s
# 12 0.770791 1 C py 69 -0.769122 3 C px
# 163 -0.763906 6 O s 10 0.744942 1 C s
#
# Vector 204 Occ=0.000000D+00 E= 4.046599D+00
# MO Center= -1.3D-01, -5.4D-01, 2.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.111591 2 C s 72 -3.480210 3 C s
# 134 -2.428436 5 O s 40 -2.102923 2 C px
# 14 -1.953357 1 C s 10 1.900135 1 C s
# 41 -1.550490 2 C py 39 -1.384438 2 C s
# 135 -1.176526 5 O px 68 1.106611 3 C s
#
# Vector 205 Occ=0.000000D+00 E= 4.079067D+00
# MO Center= 1.8D-01, -7.1D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.833992 3 C s 43 -2.858385 2 C s
# 39 -1.961968 2 C s 10 1.839064 1 C s
# 42 1.699695 2 C pz 11 -1.470270 1 C px
# 184 1.041399 7 H s 109 -1.033185 4 Cl s
# 138 -0.882929 5 O s 224 -0.881131 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.103625D+00
# MO Center= 1.3D-01, -5.7D-01, -6.6D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.950978 2 C s 14 -1.725787 1 C s
# 72 -1.733118 3 C s 39 1.651367 2 C s
# 68 -1.378674 3 C s 224 1.048758 11 H s
# 10 -0.968497 1 C s 36 -0.915374 2 C px
# 167 0.899127 6 O s 109 0.797142 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.128602D+00
# MO Center= -4.6D-02, -8.4D-01, -6.6D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.067076 1 C s 10 1.963625 1 C s
# 72 -1.541196 3 C s 184 1.309142 7 H s
# 12 1.154527 1 C py 194 -1.107113 8 H s
# 204 -1.039694 9 H s 46 1.020765 2 C pz
# 68 -0.929999 3 C s 70 -0.863410 3 C py
#
# Vector 208 Occ=0.000000D+00 E= 4.164130D+00
# MO Center= 4.3D-01, -4.2D-01, 3.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.836576 3 C s 39 -2.195124 2 C s
# 71 -1.777580 3 C pz 134 1.614082 5 O s
# 72 -1.405057 3 C s 163 -1.398968 6 O s
# 64 -1.328508 3 C s 14 1.286098 1 C s
# 93 -1.258065 4 Cl s 82 -1.127161 3 C dxx
#
# Vector 209 Occ=0.000000D+00 E= 4.199592D+00
# MO Center= -2.8D-02, -5.5D-01, -4.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.758534 1 C s 14 2.389552 1 C s
# 39 -2.017357 2 C s 68 2.013900 3 C s
# 43 -1.865124 2 C s 41 -1.498924 2 C py
# 204 -1.488698 9 H s 235 1.409318 12 H s
# 11 -1.148868 1 C px 35 1.124060 2 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.203320D+00
# MO Center= 2.8D-01, -7.1D-01, -7.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.105876 1 C s 39 -1.844821 2 C s
# 14 -1.556668 1 C s 42 1.537162 2 C pz
# 11 -1.428372 1 C px 68 1.407176 3 C s
# 72 1.411180 3 C s 12 -1.351281 1 C py
# 13 -1.239108 1 C pz 163 -1.223151 6 O s
#
# Vector 211 Occ=0.000000D+00 E= 4.229575D+00
# MO Center= 4.9D-01, -2.0D-01, 5.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.472598 3 C s 68 2.315218 3 C s
# 14 -1.832423 1 C s 10 -1.752382 1 C s
# 39 -1.656900 2 C s 163 1.289818 6 O s
# 109 -1.121406 4 Cl s 134 1.092632 5 O s
# 40 1.081950 2 C px 204 -1.083971 9 H s
#
# Vector 212 Occ=0.000000D+00 E= 4.248854D+00
# MO Center= -1.7D-01, -1.2D+00, -1.4D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.481575 3 C s 245 1.871027 13 H s
# 14 -1.829617 1 C s 163 -1.767708 6 O s
# 109 -1.435434 4 Cl s 12 -1.403837 1 C py
# 235 1.195275 12 H s 41 1.119189 2 C py
# 13 -0.956517 1 C pz 177 0.948463 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.288167D+00
# MO Center= -7.6D-01, -7.9D-01, -5.7D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.876563 2 C s 134 3.281281 5 O s
# 39 -2.488208 2 C s 14 -2.178858 1 C s
# 72 -1.864513 3 C s 40 1.428584 2 C px
# 204 -1.295771 9 H s 235 -1.171063 12 H s
# 151 -1.079646 5 O dyy 93 -1.041354 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.296306D+00
# MO Center= 1.2D-01, -8.1D-02, -6.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.633555 2 C s 39 4.702770 2 C s
# 41 3.202059 2 C py 35 -2.341354 2 C s
# 14 -2.189297 1 C s 72 -2.020949 3 C s
# 204 1.918157 9 H s 45 1.824514 2 C py
# 56 -1.770679 2 C dyy 68 -1.663998 3 C s
#
# Vector 215 Occ=0.000000D+00 E= 4.347652D+00
# MO Center= 1.0D-01, -1.1D+00, -3.2D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.790386 3 C s 14 -2.165036 1 C s
# 68 1.647676 3 C s 184 1.456932 7 H s
# 42 -1.443534 2 C pz 39 1.326984 2 C s
# 38 1.069871 2 C pz 11 -0.963735 1 C px
# 235 -0.965514 12 H s 6 -0.941017 1 C s
#
# Vector 216 Occ=0.000000D+00 E= 4.576444D+00
# MO Center= 1.4D-01, 1.7D+00, 8.5D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 12.053245 4 Cl s 92 6.379891 4 Cl s
# 119 -4.499982 4 Cl dxx 124 -4.485611 4 Cl dzz
# 122 -4.441795 4 Cl dyy 109 -3.964669 4 Cl s
# 91 -3.704118 4 Cl s 113 -3.156600 4 Cl dxx
# 116 -3.153470 4 Cl dyy 118 -3.162358 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.608684D+00
# MO Center= 5.3D-01, -3.6D-01, 3.2D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.055032 3 C s 93 -3.033123 4 Cl s
# 43 2.047612 2 C s 68 1.979250 3 C s
# 92 -1.434889 4 Cl s 205 -1.382718 9 H s
# 215 -1.278862 10 H s 41 -1.153481 2 C py
# 124 1.156198 4 Cl dzz 134 -1.105967 5 O s
#
# Vector 218 Occ=0.000000D+00 E= 4.805577D+00
# MO Center= 6.0D-01, -3.7D-01, 5.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.667665 3 C s 14 -2.314571 1 C s
# 43 -1.540833 2 C s 109 -1.539451 4 Cl s
# 38 -1.521879 2 C pz 42 -1.056338 2 C pz
# 67 -0.933232 3 C pz 215 -0.905722 10 H s
# 6 -0.888811 1 C s 9 -0.863398 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.951228D+00
# MO Center= 1.7D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.087419 2 C s 72 -3.329242 3 C s
# 39 -1.708162 2 C s 14 -1.624784 1 C s
# 205 -1.420381 9 H s 37 1.220712 2 C py
# 68 1.184104 3 C s 206 -1.086778 9 H s
# 109 1.057884 4 Cl s 10 1.023111 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.037029D+00
# MO Center= 4.7D-01, -2.7D-01, 3.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.085953 2 C s 10 -0.924741 1 C s
# 65 0.885054 3 C px 184 0.820367 7 H s
# 224 0.760231 11 H s 7 -0.664961 1 C px
# 43 -0.664236 2 C s 68 -0.634446 3 C s
# 46 -0.624566 2 C pz 78 0.625039 3 C dxz
#
# Vector 221 Occ=0.000000D+00 E= 5.088945D+00
# MO Center= 4.5D-01, -1.0D+00, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.915541 2 C s 14 -1.176737 1 C s
# 72 -1.057309 3 C s 134 -0.909373 5 O s
# 161 -0.864289 6 O py 162 0.796611 6 O pz
# 17 -0.768957 1 C pz 45 0.732759 2 C py
# 166 -0.720855 6 O pz 109 -0.703796 4 Cl s
#
# Vector 222 Occ=0.000000D+00 E= 5.133753D+00
# MO Center= 5.7D-01, -8.5D-01, -8.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 1.128323 8 H s 39 1.073415 2 C s
# 72 1.071147 3 C s 15 0.957147 1 C px
# 10 -0.908130 1 C s 16 -0.911812 1 C py
# 44 -0.909467 2 C px 65 -0.900329 3 C px
# 161 0.837357 6 O py 214 0.829615 10 H s
#
# Vector 223 Occ=0.000000D+00 E= 5.190108D+00
# MO Center= -1.1D+00, -7.2D-01, -4.5D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.780617 1 C s 68 1.542744 3 C s
# 133 -1.544763 5 O pz 46 1.487836 2 C pz
# 129 1.173198 5 O pz 137 1.166251 5 O pz
# 42 -1.058461 2 C pz 109 -0.844324 4 Cl s
# 10 -0.824625 1 C s 45 0.802177 2 C py
#
# Vector 224 Occ=0.000000D+00 E= 5.586778D+00
# MO Center= -1.2D+00, -7.2D-01, 5.1D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.596874 2 C s 131 1.546202 5 O px
# 134 -1.466302 5 O s 35 -1.267576 2 C s
# 53 -1.214799 2 C dxx 72 1.074312 3 C s
# 127 -1.055836 5 O px 10 -1.028655 1 C s
# 36 0.961543 2 C px 132 0.920151 5 O py
#
# Vector 225 Occ=0.000000D+00 E= 5.619621D+00
# MO Center= 2.4D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.999288 1 C s 162 1.298497 6 O pz
# 161 1.044700 6 O py 39 -1.017663 2 C s
# 8 0.929433 1 C py 158 -0.890980 6 O pz
# 138 -0.880612 5 O s 6 -0.807627 1 C s
# 57 0.776181 2 C dyz 25 -0.771879 1 C dxy
#
# Vector 226 Occ=0.000000D+00 E= 5.991094D+00
# MO Center= -7.4D-01, -1.0D+00, -9.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.804674 2 C s 72 -2.003125 3 C s
# 39 -1.512574 2 C s 132 -1.319140 5 O py
# 160 -1.290091 6 O px 41 -1.215103 2 C py
# 234 1.087296 12 H s 204 -1.065305 9 H s
# 151 -1.033425 5 O dyy 244 -1.011940 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.012460D+00
# MO Center= -6.2D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.099104 2 C s 160 -1.454180 6 O px
# 244 -1.364572 13 H s 234 -1.279924 12 H s
# 132 1.203952 5 O py 56 -0.993388 2 C dyy
# 177 0.984404 6 O dxx 156 0.862270 6 O px
# 14 0.835648 1 C s 151 0.778445 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.917896D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.817870 2 C s 14 -2.083347 1 C s
# 146 1.299919 5 O dyz 10 -1.281766 1 C s
# 172 -1.075002 6 O dxy 72 -0.863058 3 C s
# 173 0.854537 6 O dxz 152 -0.814491 5 O dyz
# 45 0.751835 2 C py 41 0.724956 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.954509D+00
# MO Center= -6.7D-01, -1.2D+00, -9.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.395537 5 O dyz 43 1.212668 2 C s
# 72 -1.181444 3 C s 39 1.101915 2 C s
# 172 1.028014 6 O dxy 152 -0.899569 5 O dyz
# 173 -0.860771 6 O dxz 10 -0.770346 1 C s
# 178 -0.652153 6 O dxy 57 0.542092 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033255D+00
# MO Center= -6.5D-01, -1.2D+00, -9.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.364895 3 C s 144 1.272784 5 O dxz
# 10 -1.219028 1 C s 150 -0.910459 5 O dxz
# 43 -0.681482 2 C s 55 -0.636838 2 C dxz
# 176 0.581788 6 O dzz 174 -0.575332 6 O dyy
# 134 -0.570858 5 O s 172 -0.549133 6 O dxy
#
# Vector 231 Occ=0.000000D+00 E= 7.053739D+00
# MO Center= -4.7D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.139914 1 C s 144 -1.038388 5 O dxz
# 14 1.006049 1 C s 134 -1.003254 5 O s
# 42 -0.816607 2 C pz 150 0.737672 5 O dxz
# 174 -0.656708 6 O dyy 176 0.659206 6 O dzz
# 72 -0.560149 3 C s 173 0.537401 6 O dxz
#
# Vector 232 Occ=0.000000D+00 E= 7.125909D+00
# MO Center= -1.1D+00, -8.9D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.925319 2 C s 134 1.611236 5 O s
# 143 -1.437390 5 O dxy 234 -1.227743 12 H s
# 43 -1.180772 2 C s 136 1.147454 5 O py
# 10 -1.095452 1 C s 149 1.099832 5 O dxy
# 35 -0.951044 2 C s 54 0.868717 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.175686D+00
# MO Center= -3.7D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 -1.882358 6 O s 14 1.751837 1 C s
# 43 -1.606508 2 C s 173 -1.219436 6 O dxz
# 144 -1.102906 5 O dxz 244 0.962962 13 H s
# 179 0.941980 6 O dxz 164 0.875057 6 O px
# 150 0.856297 5 O dxz 175 0.849858 6 O dyz
#
# Vector 234 Occ=0.000000D+00 E= 7.271219D+00
# MO Center= 1.4D-01, -1.6D+00, -2.0D+00, r^2= 7.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.445073 6 O s 43 -1.964175 2 C s
# 175 -1.559738 6 O dyz 181 1.437779 6 O dyz
# 6 -1.291048 1 C s 244 -1.230362 13 H s
# 166 1.146187 6 O pz 14 1.071803 1 C s
# 165 1.061746 6 O py 10 -1.024427 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299486D+00
# MO Center= -1.2D+00, -8.6D-01, -2.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.394449 5 O s 43 -2.119469 2 C s
# 135 1.410265 5 O px 40 1.313330 2 C px
# 234 -1.305650 12 H s 35 -1.234847 2 C s
# 153 -1.104456 5 O dzz 143 1.063990 5 O dxy
# 138 0.986271 5 O s 68 -0.950992 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.486778D+00
# MO Center= -1.2D+00, -8.9D-01, -2.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.483690 2 C s 234 -1.754457 12 H s
# 138 -1.716339 5 O s 135 -1.460375 5 O px
# 39 1.370546 2 C s 136 1.317659 5 O py
# 40 -1.130284 2 C px 151 1.093232 5 O dyy
# 145 -0.999300 5 O dyy 109 -0.977943 4 Cl s
#
# Vector 237 Occ=0.000000D+00 E= 7.496183D+00
# MO Center= -3.7D-02, -1.5D+00, -1.8D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.235751 2 C s 244 1.924395 13 H s
# 164 1.619273 6 O px 14 -1.366758 1 C s
# 72 -1.365478 3 C s 171 1.044747 6 O dxx
# 177 -1.034822 6 O dxx 250 0.950813 13 H px
# 10 -0.938655 1 C s 45 0.933304 2 C py
#
# Vector 238 Occ=0.000000D+00 E= 8.757087D+00
# MO Center= 4.8D-01, 6.2D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.070103 3 C s 64 6.010660 3 C s
# 76 -3.130514 3 C dxx 79 -3.123710 3 C dyy
# 81 -3.118265 3 C dzz 82 -2.751569 3 C dxx
# 87 -2.733717 3 C dzz 85 -2.683915 3 C dyy
# 10 -2.105616 1 C s 72 1.906660 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.840920D+00
# MO Center= 1.9D-01, -7.4D-01, -1.9D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.030349 2 C s 10 -6.452676 1 C s
# 35 4.237427 2 C s 68 -3.035390 3 C s
# 6 -2.775102 1 C s 56 -2.772358 2 C dyy
# 53 -2.684859 2 C dxx 47 -2.588025 2 C dxx
# 50 -2.592658 2 C dyy 52 -2.548676 2 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.842743D+00
# MO Center= 4.2D-01, -7.0D-01, -6.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.335949 1 C s 39 6.151608 2 C s
# 6 4.933195 1 C s 43 -4.405253 2 C s
# 14 4.342699 1 C s 35 3.146996 2 C s
# 23 -2.623590 1 C dzz 18 -2.597108 1 C dxx
# 21 -2.600172 1 C dyy 24 -2.409586 1 C dxx
#
# Vector 241 Occ=0.000000D+00 E= 1.434177D+01
# MO Center= 1.1D-01, 1.9D+00, 9.3D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.354099 4 Cl s 92 4.869776 4 Cl s
# 90 -3.142705 4 Cl s 113 -2.637077 4 Cl dxx
# 116 -2.644432 4 Cl dyy 118 -2.636772 4 Cl dzz
# 119 -2.111705 4 Cl dxx 124 -2.112265 4 Cl dzz
# 122 -2.078324 4 Cl dyy 109 -1.631888 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776720D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.703243 6 O s 163 6.205820 6 O s
# 43 -5.236996 2 C s 14 5.046954 1 C s
# 174 -3.307348 6 O dyy 176 -3.305349 6 O dzz
# 171 -3.287922 6 O dxx 167 -3.129757 6 O s
# 182 -2.721152 6 O dzz 180 -2.707218 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781715D+01
# MO Center= -1.4D+00, -7.6D-01, 1.3D-02, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.626312 5 O s 134 6.567673 5 O s
# 43 5.741545 2 C s 138 -3.897495 5 O s
# 142 -3.304459 5 O dxx 147 -3.313740 5 O dzz
# 145 -3.297162 5 O dyy 14 -2.945125 1 C s
# 148 -2.795669 5 O dxx 153 -2.775528 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602250D+01
# MO Center= 1.1D-01, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.234664 4 Cl px 94 3.209457 4 Cl px
# 100 -2.311920 4 Cl px 103 1.270351 4 Cl px
# 99 -1.159530 4 Cl pz 96 -1.150494 4 Cl pz
# 102 0.828940 4 Cl pz 106 -0.618419 4 Cl px
# 105 -0.457087 4 Cl pz 196 -0.436514 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.615235D+01
# MO Center= 1.1D-01, 1.9D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.443169 2 C s 99 -3.264340 4 Cl pz
# 96 -3.242679 4 Cl pz 102 2.354977 4 Cl pz
# 72 -2.083781 3 C s 39 -1.891612 2 C s
# 14 -1.772562 1 C s 105 -1.329741 4 Cl pz
# 97 -1.124696 4 Cl px 94 -1.117297 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717915D+01
# MO Center= 1.2D-01, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.531799 4 Cl py 98 3.521713 4 Cl py
# 101 -2.760019 4 Cl py 104 2.023396 4 Cl py
# 68 1.768932 3 C s 39 1.749324 2 C s
# 93 -1.140573 4 Cl s 70 0.901897 3 C py
# 92 0.783665 4 Cl s 134 -0.703662 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504651D+01
# MO Center= 4.2D-01, -3.2D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.675551 3 C s 64 5.187854 3 C s
# 39 4.438717 2 C s 60 -4.219663 3 C s
# 43 -3.442986 2 C s 14 2.973017 1 C s
# 85 -2.868720 3 C dyy 87 -2.715008 3 C dzz
# 82 -2.696020 3 C dxx 79 -2.608725 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.551080D+01
# MO Center= 5.0D-01, -6.4D-01, -7.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.353091 1 C s 39 6.783521 2 C s
# 6 4.692522 1 C s 2 -3.867782 1 C s
# 68 -3.627007 3 C s 14 3.580340 1 C s
# 43 -3.153430 2 C s 24 -2.676760 1 C dxx
# 29 -2.669635 1 C dzz 27 -2.485448 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587783D+01
# MO Center= 1.9D-01, -7.2D-01, -1.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.634705 2 C s 10 -7.081992 1 C s
# 68 -3.919953 3 C s 35 3.768999 2 C s
# 31 -3.747437 2 C s 56 -3.010036 2 C dyy
# 53 -2.888985 2 C dxx 58 -2.827440 2 C dzz
# 2 2.425819 1 C s 50 -2.323395 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731232D+01
# MO Center= 9.1D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.951585 6 O s 159 5.147864 6 O s
# 14 4.917615 1 C s 43 -4.597825 2 C s
# 155 -4.183802 6 O s 167 -3.271325 6 O s
# 154 2.609816 6 O s 180 -2.378078 6 O dyy
# 182 -2.386100 6 O dzz 177 -2.357776 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771178D+01
# MO Center= -1.3D+00, -8.2D-01, -1.3D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.357645 2 C s 134 6.478014 5 O s
# 130 5.112486 5 O s 14 -4.282118 1 C s
# 138 -4.248694 5 O s 126 -4.215449 5 O s
# 125 2.616711 5 O s 148 -2.509829 5 O dxx
# 151 -2.466688 5 O dyy 153 -2.472183 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211148D+02
# MO Center= 1.1D-01, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979114 4 Cl s 90 -1.766600 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201145 4 Cl s
# 92 1.088730 4 Cl s 91 0.776431 4 Cl s
# 113 -0.623637 4 Cl dxx 116 -0.625038 4 Cl dyy
# 118 -0.623569 4 Cl dzz 119 -0.469129 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.02432523 y = 0.11279425 z = 0.04765617
#
# moments of inertia (a.u.)
# ------------------
# 1221.331636318337 -51.333327783225 17.919024392549
# -51.333327783225 723.550798477864 -445.645986126772
# 17.919024392549 -445.645986126772 868.621641940835
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.203095 0.144065 0.144065 -0.085035
# 1 0 1 0 0.113967 -0.398411 -0.398411 0.910790
# 1 0 0 1 0.603050 -0.328795 -0.328795 1.260641
#
# 2 2 0 0 -31.922554 -70.384086 -70.384086 108.845618
# 2 1 1 0 -1.125889 -12.707319 -12.707319 24.288750
# 2 1 0 1 2.864599 4.917048 4.917048 -6.969497
# 2 0 2 0 -36.573151 -192.611610 -192.611610 348.650068
# 2 0 1 1 -3.911266 -114.184357 -114.184357 224.457448
# 2 0 0 2 -34.741411 -164.324981 -164.324981 293.908551
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.244609 -1.224973 -2.189542 0.000263 -0.000365 0.000744
# 2 C -0.069368 -1.553968 0.354954 -0.000409 -0.000067 -0.000234
# 3 C 0.886762 0.185345 2.426285 0.000756 -0.000953 0.000951
# 4 Cl 0.208569 3.504412 1.749673 0.000072 0.000103 -0.000043
# 5 O -2.745581 -1.413280 0.063624 -0.000284 -0.000453 0.000412
# 6 O 0.402554 -3.071329 -3.941050 -0.000656 0.000148 -0.000370
# 7 H 3.277212 -1.483218 -1.975514 -0.000292 0.000549 0.000114
# 8 H 0.923940 0.684292 -2.917040 0.000356 -0.000287 -0.000144
# 9 H 0.295626 -3.482343 0.997724 0.000318 0.000389 -0.000539
# 10 H 2.920416 0.049668 2.654836 -0.000321 0.000164 -0.000294
# 11 H -0.060427 -0.208816 4.198382 -0.000204 0.000362 -0.000875
# 12 H -3.201687 0.341233 -0.147670 -0.000214 0.000498 -0.000171
# 13 H -1.413597 -3.126585 -3.825288 0.000616 -0.000086 0.000450
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 98.13 |
# ----------------------------------------
# | WALL | 0.12 | 98.13 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 5 -729.30244033 -3.0D-05 0.00073 0.00023 0.01095 0.04247 2543.3
# ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52539 -0.00057
# 2 Stretch 1 6 1.41854 -0.00008
# 3 Stretch 1 7 1.09015 -0.00035
# 4 Stretch 1 8 1.09443 -0.00027
# 5 Stretch 2 3 1.51808 -0.00028
# 6 Stretch 2 5 1.42650 0.00047
# 7 Stretch 2 9 1.09285 -0.00047
# 8 Stretch 3 4 1.82807 0.00009
# 9 Stretch 3 10 1.08532 -0.00036
# 10 Stretch 3 11 1.08357 -0.00073
# 11 Stretch 5 12 0.96580 0.00055
# 12 Stretch 6 13 0.96346 -0.00058
# 13 Bend 1 2 3 114.59643 -0.00019
# 14 Bend 1 2 5 110.55987 0.00023
# 15 Bend 1 2 9 107.50242 -0.00012
# 16 Bend 1 6 13 107.01985 -0.00026
# 17 Bend 2 1 6 110.79092 -0.00027
# 18 Bend 2 1 7 110.10475 0.00005
# 19 Bend 2 1 8 110.19329 0.00018
# 20 Bend 2 3 4 112.06552 0.00001
# 21 Bend 2 3 10 111.76691 -0.00001
# 22 Bend 2 3 11 110.73133 -0.00014
# 23 Bend 2 5 12 108.10649 0.00009
# 24 Bend 3 2 5 112.16467 0.00000
# 25 Bend 3 2 9 106.40943 0.00008
# 26 Bend 4 3 10 106.26308 -0.00005
# 27 Bend 4 3 11 105.28597 -0.00001
# 28 Bend 5 2 9 104.94122 0.00000
# 29 Bend 6 1 7 106.94616 0.00020
# 30 Bend 6 1 8 110.93500 0.00002
# 31 Bend 7 1 8 107.77313 -0.00016
# 32 Bend 10 3 11 110.45666 0.00021
# 33 Torsion 1 2 3 4 65.50212 0.00008
# 34 Torsion 1 2 3 10 -53.65727 0.00015
# 35 Torsion 1 2 3 11 -177.26600 -0.00002
# 36 Torsion 1 2 5 12 -76.54069 0.00004
# 37 Torsion 2 1 6 13 46.24832 -0.00012
# 38 Torsion 3 2 1 6 174.62642 -0.00004
# 39 Torsion 3 2 1 7 56.52813 -0.00014
# 40 Torsion 3 2 1 8 -62.22083 -0.00008
# 41 Torsion 3 2 5 12 52.71675 -0.00003
# 42 Torsion 4 3 2 5 -61.62100 -0.00007
# 43 Torsion 4 3 2 9 -175.83788 -0.00013
# 44 Torsion 5 2 1 6 -57.43332 0.00000
# 45 Torsion 5 2 1 7 -175.53161 -0.00010
# 46 Torsion 5 2 1 8 65.71942 -0.00004
# 47 Torsion 5 2 3 10 179.21961 -0.00001
# 48 Torsion 5 2 3 11 55.61088 -0.00017
# 49 Torsion 6 1 2 9 56.58400 0.00005
# 50 Torsion 7 1 2 9 -61.51429 -0.00005
# 51 Torsion 7 1 6 13 166.25233 -0.00010
# 52 Torsion 8 1 2 9 179.73675 0.00001
# 53 Torsion 8 1 6 13 -76.47491 -0.00017
# 54 Torsion 9 2 3 10 65.00273 -0.00006
# 55 Torsion 9 2 3 11 -58.60600 -0.00023
# 56 Torsion 9 2 5 12 167.83085 0.00008
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 2543.2
# Time prior to 1st pass: 2543.3
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024394829 -1.04D+03 7.85D-05 1.05D-04 2576.8
# d= 0,ls=0.0,diis 2 -729.3024563241 -1.68D-05 1.29D-05 1.74D-06 2610.3
# d= 0,ls=0.0,diis 3 -729.3024564222 -9.82D-08 9.46D-06 1.55D-06 2643.9
#
#
# Total DFT energy = -729.302456422227
# One electron energy = -1616.261990615229
# Coulomb energy = 641.842625357134
# Exchange-Corr. energy = -64.377427629731
# Nuclear repulsion energy = 309.494336465598
#
# Numeric. integr. density = 57.999969160005
#
# Total iterative time = 100.6s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015593D+02
# MO Center= 1.1D-01, 1.9D+00, 9.2D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915371D+01
# MO Center= -1.5D+00, -7.5D-01, 3.3D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037251 5 O s 43 0.034201 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913398D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.038300 2 C s 14 0.034578 1 C s
# 163 0.034552 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025329D+01
# MO Center= 2.0D-01, -3.9D-01, 7.0D-01, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.411846 2 C s 59 0.387146 3 C s
# 31 0.330052 2 C s 60 0.310516 3 C s
# 39 0.066060 2 C s 68 0.038611 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025305D+01
# MO Center= 2.3D-01, -3.3D-01, 7.7D-01, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 -0.411834 3 C s 30 0.387258 2 C s
# 60 -0.330168 3 C s 31 0.310248 2 C s
# 39 0.059889 2 C s 68 -0.057094 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023032D+01
# MO Center= 6.6D-01, -6.5D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453000 1 C s
# 10 0.071444 1 C s 6 0.028641 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473399D+00
# MO Center= 1.1D-01, 1.9D+00, 9.2D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612213 4 Cl s 90 0.500757 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237634D+00
# MO Center= 1.1D-01, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.185711 4 Cl py 98 0.320630 4 Cl py
# 94 -0.245889 4 Cl px 96 -0.234738 4 Cl pz
# 97 -0.066489 4 Cl px 99 -0.063472 4 Cl pz
# 101 0.050924 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228391D+00
# MO Center= 1.1D-01, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.896665 4 Cl px 96 0.776681 4 Cl pz
# 95 0.339720 4 Cl py 97 0.242388 4 Cl px
# 99 0.209956 4 Cl pz 98 0.091837 4 Cl py
# 100 0.037886 4 Cl px 102 0.032808 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.227967D+00
# MO Center= 1.1D-01, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.929678 4 Cl pz 94 -0.811264 4 Cl px
# 99 0.251310 4 Cl pz 97 -0.219299 4 Cl px
# 102 0.039243 4 Cl pz 100 -0.034249 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.058005D+00
# MO Center= -9.4D-01, -7.6D-01, -2.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.450348 5 O s 134 0.297885 5 O s
# 159 0.199620 6 O s 35 0.159596 2 C s
# 126 -0.152536 5 O s 163 0.129749 6 O s
# 125 -0.098953 5 O s 6 0.091556 1 C s
# 233 0.079851 12 H s 155 -0.067929 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026264D+00
# MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.470764 6 O s 163 0.303488 6 O s
# 130 -0.229469 5 O s 155 -0.158327 6 O s
# 134 -0.153187 5 O s 6 0.124722 1 C s
# 43 -0.102514 2 C s 154 -0.102661 6 O s
# 243 0.083403 13 H s 126 0.077306 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.718929D-01
# MO Center= 2.0D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.554979 4 Cl s 91 -0.310851 4 Cl s
# 64 0.271140 3 C s 93 0.210638 4 Cl s
# 90 -0.172314 4 Cl s 130 -0.101448 5 O s
# 60 -0.095069 3 C s 109 0.094399 4 Cl s
# 35 0.088798 2 C s 89 0.084397 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.755742D-01
# MO Center= 1.4D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.345487 4 Cl s 35 -0.306358 2 C s
# 6 -0.209956 1 C s 91 -0.192200 4 Cl s
# 64 -0.167262 3 C s 43 0.146562 2 C s
# 93 0.144594 4 Cl s 130 0.135911 5 O s
# 159 0.111435 6 O s 31 0.108391 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.938352D-01
# MO Center= 4.4D-01, -2.6D-01, -7.9D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318682 1 C s 64 -0.291508 3 C s
# 92 0.231732 4 Cl s 91 -0.130246 4 Cl s
# 159 -0.127945 6 O s 93 0.121281 4 Cl s
# 68 -0.112941 3 C s 2 -0.110171 1 C s
# 38 -0.109927 2 C pz 60 0.099806 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.285386D-01
# MO Center= -1.6D-01, -5.1D-01, 1.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.251356 2 C s 64 -0.207831 3 C s
# 43 -0.183124 2 C s 6 -0.167952 1 C s
# 92 0.158566 4 Cl s 131 0.140966 5 O px
# 132 -0.128221 5 O py 234 -0.101934 12 H s
# 93 0.099432 4 Cl s 127 0.095781 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.408271D-01
# MO Center= -3.9D-02, -8.6D-01, -7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.206124 6 O px 156 0.142566 6 O px
# 43 0.136680 2 C s 164 0.133159 6 O px
# 244 -0.129626 13 H s 132 -0.123399 5 O py
# 9 -0.115903 1 C pz 8 -0.110700 1 C py
# 37 -0.110469 2 C py 67 0.107338 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.109535D-01
# MO Center= -1.2D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.172521 5 O px 36 0.158080 2 C px
# 135 -0.132942 5 O px 127 -0.117249 5 O px
# 8 -0.112027 1 C py 194 -0.108562 8 H s
# 32 0.108013 2 C px 234 0.105149 12 H s
# 132 0.104058 5 O py 204 0.101760 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.021030D-01
# MO Center= 1.3D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.201115 3 C px 214 0.161341 10 H s
# 61 0.143001 3 C px 38 -0.129103 2 C pz
# 69 0.122303 3 C px 132 -0.122688 5 O py
# 134 0.121957 5 O s 213 0.119888 10 H s
# 14 -0.114643 1 C s 37 -0.110482 2 C py
#
# Vector 20 Occ=2.000000D+00 E=-4.621149D-01
# MO Center= 2.2D-01, -4.4D-01, -5.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.152745 1 C py 104 0.147479 4 Cl py
# 160 -0.136782 6 O px 7 0.119621 1 C px
# 162 -0.119822 6 O pz 4 0.105464 1 C py
# 194 0.105214 8 H s 184 0.097844 7 H s
# 38 0.096327 2 C pz 244 0.096570 13 H s
#
# Vector 21 Occ=2.000000D+00 E=-4.601045D-01
# MO Center= 1.5D-01, -3.5D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.168449 3 C pz 224 0.156335 11 H s
# 65 -0.121687 3 C px 223 0.118243 11 H s
# 63 0.117164 3 C pz 71 0.116119 3 C pz
# 162 0.114791 6 O pz 7 -0.106540 1 C px
# 163 -0.095702 6 O s 166 0.095953 6 O pz
#
# Vector 22 Occ=2.000000D+00 E=-4.362028D-01
# MO Center= 5.4D-01, -1.9D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.223480 4 Cl py 161 0.171328 6 O py
# 7 -0.156378 1 C px 184 -0.147814 7 H s
# 95 -0.145956 4 Cl py 66 -0.135880 3 C py
# 165 0.135368 6 O py 9 -0.132910 1 C pz
# 93 0.126924 4 Cl s 157 0.116309 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042244D-01
# MO Center= -1.8D-01, -1.1D-01, 2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.271625 4 Cl py 131 0.192150 5 O px
# 95 -0.176279 4 Cl py 135 0.157905 5 O px
# 101 0.131586 4 Cl py 127 0.130694 5 O px
# 107 0.127223 4 Cl py 93 0.117094 4 Cl s
# 161 -0.111963 6 O py 66 -0.105226 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.674358D-01
# MO Center= -2.7D-01, -6.8D-01, -2.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.267263 2 C s 72 -0.208947 3 C s
# 132 0.181551 5 O py 162 -0.169187 6 O pz
# 204 0.163139 9 H s 37 -0.160134 2 C py
# 166 -0.149541 6 O pz 136 0.146075 5 O py
# 134 -0.144604 5 O s 128 0.127603 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.543694D-01
# MO Center= -1.7D-01, -1.1D+00, -1.0D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.182019 6 O px 163 -0.181894 6 O s
# 133 0.176668 5 O pz 137 0.161609 5 O pz
# 162 0.159579 6 O pz 164 -0.139358 6 O px
# 166 0.136446 6 O pz 132 0.134362 5 O py
# 159 -0.128953 6 O s 156 -0.128046 6 O px
#
# Vector 26 Occ=2.000000D+00 E=-3.279802D-01
# MO Center= -3.3D-02, 1.2D+00, 6.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.403062 2 C s 105 0.405011 4 Cl pz
# 108 0.281463 4 Cl pz 96 -0.252229 4 Cl pz
# 103 0.226998 4 Cl px 102 0.190957 4 Cl pz
# 72 -0.187686 3 C s 106 0.159600 4 Cl px
# 104 0.153661 4 Cl py 94 -0.140623 4 Cl px
#
# Vector 27 Occ=2.000000D+00 E=-3.209499D-01
# MO Center= 1.3D-01, 1.3D+00, 6.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.421770 4 Cl px 106 0.291815 4 Cl px
# 105 -0.282675 4 Cl pz 94 -0.261961 4 Cl px
# 100 0.198652 4 Cl px 108 -0.198006 4 Cl pz
# 96 0.176054 4 Cl pz 102 -0.133727 4 Cl pz
# 196 0.112249 8 H s 43 -0.106599 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.146017D-01
# MO Center= -4.8D-01, -4.2D-01, -2.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.300641 5 O pz 137 0.291153 5 O pz
# 103 -0.207717 4 Cl px 129 0.208050 5 O pz
# 72 0.197545 3 C s 43 -0.161144 2 C s
# 161 -0.156431 6 O py 106 -0.146619 4 Cl px
# 165 -0.135658 6 O py 94 0.128489 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.807430D-01
# MO Center= 7.4D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.285691 2 C s 162 0.248906 6 O pz
# 166 0.244538 6 O pz 161 -0.227429 6 O py
# 165 -0.212577 6 O py 14 -0.207048 1 C s
# 158 0.172373 6 O pz 105 0.161604 4 Cl pz
# 157 -0.156685 6 O py 133 -0.138596 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.873172D-02
# MO Center= 2.2D-01, 7.0D-01, 9.6D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.760885 3 C s 109 -2.200337 4 Cl s
# 43 -1.196257 2 C s 74 1.103791 3 C py
# 111 0.881703 4 Cl py 216 -0.762681 10 H s
# 196 0.627050 8 H s 68 0.552236 3 C s
# 45 -0.525674 2 C py 236 0.469815 12 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.589184D-02
# MO Center= 3.0D-01, -2.3D-01, 7.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.282786 1 C s 72 3.255426 3 C s
# 43 -1.501476 2 C s 226 -1.196708 11 H s
# 206 -0.949605 9 H s 216 -0.930504 10 H s
# 45 -0.799403 2 C py 196 -0.681718 8 H s
# 186 -0.544013 7 H s 236 -0.489711 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 6.980388D-03
# MO Center= -3.6D-01, -2.6D-02, -4.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.641277 10 H s 72 1.205771 3 C s
# 109 -1.095353 4 Cl s 73 -1.082941 3 C px
# 46 -0.972745 2 C pz 246 -0.962467 13 H s
# 236 -0.921602 12 H s 186 0.671340 7 H s
# 14 -0.649991 1 C s 111 0.619993 4 Cl py
#
# Vector 33 Occ=0.000000D+00 E= 1.147725D-02
# MO Center= 3.3D-01, -6.2D-01, 4.2D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.782617 1 C s 226 2.546282 11 H s
# 43 -2.281594 2 C s 186 -1.711727 7 H s
# 206 -1.368569 9 H s 45 -1.307118 2 C py
# 72 -1.253758 3 C s 73 1.003359 3 C px
# 236 0.813472 12 H s 75 -0.763421 3 C pz
#
# Vector 34 Occ=0.000000D+00 E= 1.328359D-02
# MO Center= 4.7D-01, -1.2D+00, 2.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.776907 9 H s 43 -2.187531 2 C s
# 45 2.178730 2 C py 216 -1.346785 10 H s
# 14 1.217509 1 C s 186 -1.174078 7 H s
# 196 -1.038229 8 H s 226 0.857014 11 H s
# 73 0.810821 3 C px 205 0.753931 9 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.523317D-02
# MO Center= 2.6D-01, 5.2D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.500324 1 C s 43 -7.916565 2 C s
# 196 -4.058197 8 H s 226 -3.425933 11 H s
# 216 3.003951 10 H s 72 1.972067 3 C s
# 45 -1.954255 2 C py 73 -1.876768 3 C px
# 236 1.601066 12 H s 15 -1.374516 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.786908D-02
# MO Center= 6.6D-01, -3.8D-01, 4.1D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.462430 2 C s 72 -11.614895 3 C s
# 216 3.234682 10 H s 186 -2.834581 7 H s
# 75 2.616403 3 C pz 45 2.107704 2 C py
# 246 1.745316 13 H s 15 1.577381 1 C px
# 109 1.309481 4 Cl s 14 -1.266884 1 C s
#
# Vector 37 Occ=0.000000D+00 E= 4.759759D-02
# MO Center= 7.8D-01, -1.4D-01, -3.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.931528 9 H s 186 3.880899 7 H s
# 196 -3.460836 8 H s 43 3.193398 2 C s
# 226 3.144300 11 H s 45 -2.752394 2 C py
# 14 -2.266827 1 C s 75 -1.549412 3 C pz
# 16 1.412925 1 C py 17 -1.340842 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.386075D-02
# MO Center= 5.4D-01, -3.3D-01, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.475764 3 C s 43 -8.703818 2 C s
# 44 -2.706374 2 C px 75 -2.500945 3 C pz
# 186 -2.319615 7 H s 15 2.030699 1 C px
# 109 -2.035418 4 Cl s 45 -1.869460 2 C py
# 196 1.717470 8 H s 73 -1.497980 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.076546D-02
# MO Center= 1.9D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.308584 3 C s 109 -4.347058 4 Cl s
# 43 -3.050626 2 C s 111 2.384270 4 Cl py
# 74 2.296156 3 C py 44 1.464446 2 C px
# 226 -1.419030 11 H s 73 -1.402770 3 C px
# 196 -1.393562 8 H s 14 1.248210 1 C s
#
# Vector 40 Occ=0.000000D+00 E= 8.066942D-02
# MO Center= 2.7D-01, -3.0D-01, 5.8D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.143619 2 C s 14 -8.982795 1 C s
# 72 -7.219391 3 C s 45 5.233633 2 C py
# 206 3.541601 9 H s 75 2.761251 3 C pz
# 17 -2.606038 1 C pz 138 -2.585306 5 O s
# 73 2.294466 3 C px 15 2.026034 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.038806D-02
# MO Center= -1.2D-01, 3.7D-01, -7.9D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.119999 1 C s 43 -4.285970 2 C s
# 15 -3.446694 1 C px 17 3.244540 1 C pz
# 167 -2.332595 6 O s 46 2.257446 2 C pz
# 72 -1.798977 3 C s 206 -1.784171 9 H s
# 138 -1.676980 5 O s 75 1.532619 3 C pz
#
# Vector 42 Occ=0.000000D+00 E= 9.539617D-02
# MO Center= -1.4D-01, -4.3D-01, -8.1D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.585100 2 C s 14 -8.728715 1 C s
# 72 -8.505281 3 C s 75 4.339273 3 C pz
# 16 2.906246 1 C py 186 2.454860 7 H s
# 167 2.399454 6 O s 216 -2.265458 10 H s
# 44 2.154483 2 C px 109 2.077700 4 Cl s
#
# Vector 43 Occ=0.000000D+00 E= 1.000706D-01
# MO Center= 2.9D-01, -3.7D-01, 4.6D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.941036 1 C s 186 4.470185 7 H s
# 206 -4.488749 9 H s 43 3.165294 2 C s
# 216 -3.001082 10 H s 72 -2.756223 3 C s
# 109 2.647408 4 Cl s 75 2.557458 3 C pz
# 15 -2.506549 1 C px 17 2.421824 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089301D-01
# MO Center= 9.0D-01, -2.7D-01, 7.2D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.582271 3 C s 43 4.166399 2 C s
# 206 -3.522118 9 H s 45 -3.438518 2 C py
# 186 -2.955455 7 H s 15 2.780507 1 C px
# 14 -2.364746 1 C s 226 -2.116485 11 H s
# 216 -2.021943 10 H s 46 -1.780099 2 C pz
#
# Vector 45 Occ=0.000000D+00 E= 1.118321D-01
# MO Center= -7.0D-01, 1.1D+00, 2.6D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.657077 3 C s 43 7.330452 2 C s
# 44 2.852747 2 C px 236 2.751770 12 H s
# 14 -2.213106 1 C s 110 1.823850 4 Cl px
# 206 -1.766262 9 H s 112 1.544606 4 Cl pz
# 109 1.071551 4 Cl s 73 -0.746066 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.165617D-01
# MO Center= 8.1D-01, 2.2D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.784560 3 C s 43 -6.903211 2 C s
# 16 -3.602000 1 C py 14 3.473100 1 C s
# 216 -3.070803 10 H s 196 2.909799 8 H s
# 109 -2.853411 4 Cl s 186 -2.647533 7 H s
# 236 1.591584 12 H s 112 -1.490664 4 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 1.193589D-01
# MO Center= 1.5D-02, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.507536 2 C s 72 -17.541401 3 C s
# 46 9.536391 2 C pz 45 7.297938 2 C py
# 73 5.468069 3 C px 74 5.199034 3 C py
# 216 -4.142868 10 H s 14 -3.352177 1 C s
# 109 -2.229584 4 Cl s 167 2.220752 6 O s
#
# Vector 48 Occ=0.000000D+00 E= 1.261167D-01
# MO Center= 9.3D-01, -3.6D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.816353 1 C s 226 5.784253 11 H s
# 73 5.656911 3 C px 72 -5.375026 3 C s
# 216 -4.904218 10 H s 43 -4.485153 2 C s
# 186 -4.083737 7 H s 45 3.461505 2 C py
# 44 -3.350742 2 C px 206 3.261948 9 H s
#
# Vector 49 Occ=0.000000D+00 E= 1.278703D-01
# MO Center= 2.9D-01, 8.7D-02, 1.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 4.888835 9 H s 45 4.718471 2 C py
# 46 -4.404348 2 C pz 196 -4.330303 8 H s
# 74 -3.620997 3 C py 109 3.575596 4 Cl s
# 186 -3.295948 7 H s 226 -3.157220 11 H s
# 15 3.118448 1 C px 73 -2.923414 3 C px
#
# Vector 50 Occ=0.000000D+00 E= 1.384684D-01
# MO Center= 4.2D-02, 5.2D-01, -8.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 34.514171 1 C s 43 -23.248129 2 C s
# 46 9.990120 2 C pz 196 -8.477874 8 H s
# 15 -5.343048 1 C px 45 -3.561305 2 C py
# 74 3.166424 3 C py 167 -3.125683 6 O s
# 17 2.456804 1 C pz 236 2.273221 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441571D-01
# MO Center= 3.6D-01, -7.4D-01, 8.2D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.829833 2 C s 72 -31.516321 3 C s
# 206 -7.591724 9 H s 109 7.458614 4 Cl s
# 14 -5.856487 1 C s 226 4.845803 11 H s
# 44 4.604301 2 C px 196 -3.820265 8 H s
# 17 -3.337914 1 C pz 46 3.234370 2 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.496086D-01
# MO Center= 8.3D-01, -6.2D-01, 3.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.791274 3 C s 14 -15.047714 1 C s
# 43 -8.891808 2 C s 186 7.626890 7 H s
# 45 -7.486652 2 C py 75 -6.836882 3 C pz
# 46 -6.696834 2 C pz 216 -6.005567 10 H s
# 17 -5.760850 1 C pz 226 5.734228 11 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.650606D-01
# MO Center= 1.2D-01, -3.7D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -20.860251 2 C s 14 19.511059 1 C s
# 72 -8.123032 3 C s 46 7.813272 2 C pz
# 109 7.233980 4 Cl s 17 5.535410 1 C pz
# 138 4.158084 5 O s 45 -4.013178 2 C py
# 75 3.322214 3 C pz 226 -2.947008 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.742644D-01
# MO Center= 2.9D-01, -1.2D-01, -5.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 40.991755 2 C s 14 -19.755952 1 C s
# 72 -12.803548 3 C s 44 5.902999 2 C px
# 75 5.570586 3 C pz 74 5.116860 3 C py
# 17 -4.483999 1 C pz 196 -4.349608 8 H s
# 109 -3.796074 4 Cl s 39 3.601115 2 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.773518D-01
# MO Center= 5.0D-01, -1.5D-01, 3.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.883830 2 C s 109 -15.087769 4 Cl s
# 14 -13.586098 1 C s 74 8.359139 3 C py
# 44 7.381148 2 C px 72 5.526207 3 C s
# 196 -5.337564 8 H s 17 -5.281401 1 C pz
# 111 4.655168 4 Cl py 16 4.595130 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.847263D-01
# MO Center= 3.1D-02, -9.8D-01, -8.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.340708 2 C s 14 -17.065492 1 C s
# 72 -13.584386 3 C s 45 8.217367 2 C py
# 15 4.841151 1 C px 186 -4.808354 7 H s
# 17 -4.159307 1 C pz 206 3.668918 9 H s
# 196 3.221534 8 H s 44 2.517631 2 C px
#
# Vector 57 Occ=0.000000D+00 E= 2.009359D-01
# MO Center= -1.3D-01, -4.5D-01, -5.0D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 24.505802 2 C s 72 -18.400886 3 C s
# 14 -6.757459 1 C s 73 4.709891 3 C px
# 46 4.522431 2 C pz 75 4.397778 3 C pz
# 45 4.179639 2 C py 74 3.236239 3 C py
# 216 -3.223254 10 H s 196 2.930348 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.181722D-01
# MO Center= 1.4D-01, -5.1D-01, -2.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.541245 2 C s 72 -19.551945 3 C s
# 74 7.317731 3 C py 109 -6.579471 4 Cl s
# 45 6.238552 2 C py 46 4.909415 2 C pz
# 75 4.608107 3 C pz 44 3.756703 2 C px
# 10 3.610985 1 C s 73 3.018767 3 C px
#
# Vector 59 Occ=0.000000D+00 E= 2.246181D-01
# MO Center= -3.4D-01, -2.5D-01, -2.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.015564 2 C s 14 -22.655112 1 C s
# 72 -19.346818 3 C s 109 6.855520 4 Cl s
# 39 -5.408354 2 C s 46 -4.918330 2 C pz
# 45 4.883294 2 C py 17 -4.352627 1 C pz
# 15 3.692244 1 C px 75 3.473427 3 C pz
#
# Vector 60 Occ=0.000000D+00 E= 2.287881D-01
# MO Center= -2.3D-01, -6.4D-01, -5.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.345313 1 C s 43 -18.057184 2 C s
# 46 8.464533 2 C pz 72 -5.878887 3 C s
# 17 5.693267 1 C pz 109 -4.582670 4 Cl s
# 45 3.162354 2 C py 74 2.666996 3 C py
# 93 2.571617 4 Cl s 75 2.432461 3 C pz
#
# Vector 61 Occ=0.000000D+00 E= 2.388728D-01
# MO Center= 6.4D-02, -7.2D-01, -6.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -17.199952 3 C s 43 15.724189 2 C s
# 14 -9.009578 1 C s 46 5.964706 2 C pz
# 10 -5.813475 1 C s 73 5.610884 3 C px
# 226 4.687439 11 H s 39 4.657166 2 C s
# 109 3.239099 4 Cl s 74 3.063763 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.488872D-01
# MO Center= 1.9D-01, -3.1D-01, -3.3D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -23.787206 2 C s 14 23.577304 1 C s
# 72 9.209945 3 C s 68 6.102075 3 C s
# 45 -5.400544 2 C py 17 4.303535 1 C pz
# 39 -4.159746 2 C s 15 -3.687217 1 C px
# 46 3.453941 2 C pz 109 2.967564 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 2.563523D-01
# MO Center= -2.0D-01, -7.4D-01, -7.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.020807 3 C s 43 -16.605511 2 C s
# 109 -6.686281 4 Cl s 75 -5.414505 3 C pz
# 45 -4.265494 2 C py 44 -3.353674 2 C px
# 138 2.206806 5 O s 15 2.187660 1 C px
# 215 -2.113650 10 H s 39 -2.066389 2 C s
#
# Vector 64 Occ=0.000000D+00 E= 2.671688D-01
# MO Center= -1.3D-02, -9.5D-01, 4.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.006860 3 C s 14 -16.717454 1 C s
# 206 7.065651 9 H s 109 -7.022378 4 Cl s
# 45 6.899269 2 C py 46 -6.854457 2 C pz
# 205 4.338946 9 H s 216 -3.969386 10 H s
# 44 -3.882215 2 C px 75 -3.632181 3 C pz
#
# Vector 65 Occ=0.000000D+00 E= 2.696802D-01
# MO Center= 3.4D-02, -2.6D-01, -7.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 30.384703 3 C s 14 -25.409331 1 C s
# 109 -9.225334 4 Cl s 46 -6.579861 2 C pz
# 75 -5.530076 3 C pz 17 -5.330189 1 C pz
# 195 4.453884 8 H s 215 -3.207797 10 H s
# 196 2.941115 8 H s 10 -2.924816 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.903516D-01
# MO Center= 2.4D-01, -7.6D-01, -1.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.223411 3 C s 43 -26.398122 2 C s
# 109 -13.583539 4 Cl s 45 -5.726947 2 C py
# 15 -5.100888 1 C px 73 -4.628721 3 C px
# 75 -4.625033 3 C pz 225 -3.674224 11 H s
# 186 3.587085 7 H s 74 3.454645 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.015867D-01
# MO Center= 2.5D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.869508 2 C s 14 -12.561714 1 C s
# 72 -8.995019 3 C s 17 -7.572789 1 C pz
# 44 6.785878 2 C px 196 -5.423584 8 H s
# 74 5.157378 3 C py 186 4.989605 7 H s
# 46 4.182927 2 C pz 15 -4.079706 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154978D-01
# MO Center= 7.0D-03, -7.6D-01, -4.2D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.071164 3 C s 109 -11.232427 4 Cl s
# 43 9.857807 2 C s 45 6.396499 2 C py
# 46 -5.341802 2 C pz 14 -5.135075 1 C s
# 206 4.477312 9 H s 215 -3.624146 10 H s
# 44 3.555174 2 C px 185 -3.379945 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.468993D-01
# MO Center= -2.6D-01, -1.6D+00, -4.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.250847 1 C s 43 -17.158490 2 C s
# 45 9.638347 2 C py 46 8.157718 2 C pz
# 206 7.046102 9 H s 72 -4.832864 3 C s
# 186 -4.818534 7 H s 140 -4.638084 5 O py
# 235 4.236137 12 H s 16 -4.078949 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.488919D-01
# MO Center= -4.1D-01, -9.5D-01, -1.2D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.214331 2 C s 138 -9.376871 5 O s
# 186 -5.417842 7 H s 109 -4.775025 4 Cl s
# 167 -4.753807 6 O s 15 4.419346 1 C px
# 72 4.342932 3 C s 39 4.012500 2 C s
# 16 -3.919442 1 C py 45 3.453893 2 C py
#
# Vector 71 Occ=0.000000D+00 E= 3.535493D-01
# MO Center= -4.6D-01, -8.4D-01, -9.8D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.635338 2 C s 72 -11.817641 3 C s
# 167 11.482219 6 O s 14 -8.509103 1 C s
# 245 -6.757035 13 H s 15 4.936884 1 C px
# 138 4.893574 5 O s 46 4.821035 2 C pz
# 235 -4.313161 12 H s 45 4.016105 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 3.727895D-01
# MO Center= -9.3D-02, -4.2D-01, -2.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.701482 2 C s 14 -19.680641 1 C s
# 138 -11.896713 5 O s 45 8.865875 2 C py
# 167 7.081061 6 O s 72 -5.789854 3 C s
# 109 -4.905359 4 Cl s 206 4.922618 9 H s
# 73 -4.456492 3 C px 235 4.228429 12 H s
#
# Vector 73 Occ=0.000000D+00 E= 3.822068D-01
# MO Center= 1.8D-01, 1.2D+00, 5.5D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.056094 3 C s 39 -8.851398 2 C s
# 14 -8.127857 1 C s 46 -4.798911 2 C pz
# 43 4.468612 2 C s 44 -2.676254 2 C px
# 35 2.642740 2 C s 45 2.644155 2 C py
# 109 -2.636558 4 Cl s 196 2.389883 8 H s
#
# Vector 74 Occ=0.000000D+00 E= 3.975373D-01
# MO Center= 6.1D-02, 4.6D-01, -8.4D-03, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.900047 1 C s 138 -5.958289 5 O s
# 39 5.176519 2 C s 72 5.063412 3 C s
# 109 -4.418566 4 Cl s 196 -3.657753 8 H s
# 15 -3.377228 1 C px 68 -2.937449 3 C s
# 46 2.780923 2 C pz 73 2.490379 3 C px
#
# Vector 75 Occ=0.000000D+00 E= 4.080221D-01
# MO Center= 1.2D-01, 6.5D-01, 3.9D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.076180 1 C s 43 -10.976292 2 C s
# 45 -8.837276 2 C py 196 -5.767054 8 H s
# 73 -5.130832 3 C px 206 -4.978430 9 H s
# 15 -4.803531 1 C px 39 4.684370 2 C s
# 10 4.244088 1 C s 16 4.042548 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.254699D-01
# MO Center= 1.1D-01, 5.9D-01, 4.7D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.599494 2 C s 109 -7.348301 4 Cl s
# 72 5.039491 3 C s 68 4.377438 3 C s
# 14 -4.353278 1 C s 138 -3.500447 5 O s
# 74 3.375971 3 C py 45 2.904639 2 C py
# 215 -2.722911 10 H s 44 2.102492 2 C px
#
# Vector 77 Occ=0.000000D+00 E= 4.371150D-01
# MO Center= 1.7D-01, 5.7D-01, 5.4D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.516592 2 C s 68 -6.775285 3 C s
# 43 -5.759159 2 C s 10 -4.544079 1 C s
# 72 4.094446 3 C s 235 -2.853854 12 H s
# 75 -2.812284 3 C pz 46 -2.652564 2 C pz
# 138 2.432659 5 O s 74 -2.146465 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.526152D-01
# MO Center= 2.0D-01, 1.0D+00, 7.7D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.434565 1 C s 72 -10.390639 3 C s
# 43 -9.593015 2 C s 109 7.970700 4 Cl s
# 68 -4.594099 3 C s 45 -3.285467 2 C py
# 10 2.694843 1 C s 138 2.700933 5 O s
# 167 -2.706365 6 O s 46 2.426505 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.625669D-01
# MO Center= -1.3D-01, 8.3D-01, -1.4D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.644436 3 C s 68 6.124470 3 C s
# 43 -4.822572 2 C s 39 -4.297750 2 C s
# 138 3.584759 5 O s 235 -3.344863 12 H s
# 109 -2.865479 4 Cl s 185 1.680977 7 H s
# 64 -1.669637 3 C s 108 -1.524939 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.657259D-01
# MO Center= -7.8D-02, 1.2D+00, 8.7D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.297914 2 C s 72 -8.244777 3 C s
# 14 -3.611280 1 C s 68 -3.417337 3 C s
# 39 -3.284696 2 C s 75 2.965798 3 C pz
# 10 2.745290 1 C s 216 2.558324 10 H s
# 73 -2.531261 3 C px 226 -2.536046 11 H s
#
# Vector 81 Occ=0.000000D+00 E= 4.761434D-01
# MO Center= 2.9D-01, -4.9D-01, -2.5D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.045692 1 C s 43 -14.349551 2 C s
# 10 12.311876 1 C s 167 -8.128080 6 O s
# 39 -5.281733 2 C s 68 -4.501493 3 C s
# 196 -4.522404 8 H s 6 -3.689448 1 C s
# 45 -3.417945 2 C py 195 -3.040284 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.981788D-01
# MO Center= 5.0D-01, 5.7D-01, 4.7D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.001133 2 C s 72 -13.415833 3 C s
# 14 -12.608366 1 C s 68 -6.329541 3 C s
# 109 4.758261 4 Cl s 17 -3.983213 1 C pz
# 45 3.936221 2 C py 10 -3.879369 1 C s
# 226 3.644699 11 H s 73 3.438278 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.084759D-01
# MO Center= 4.6D-01, -3.7D-01, 3.7D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.281203 3 C s 43 -17.650964 2 C s
# 39 5.431728 2 C s 68 -4.872831 3 C s
# 45 -4.275101 2 C py 46 -3.195538 2 C pz
# 42 2.695500 2 C pz 11 -2.203120 1 C px
# 109 -2.179426 4 Cl s 226 -2.101432 11 H s
#
# Vector 84 Occ=0.000000D+00 E= 5.210781D-01
# MO Center= 5.6D-01, -1.8D-01, 3.9D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.061607 2 C s 14 -16.657392 1 C s
# 72 -13.585972 3 C s 10 -11.503941 1 C s
# 68 -6.144093 3 C s 45 5.286593 2 C py
# 39 4.232825 2 C s 138 -3.857661 5 O s
# 74 3.522757 3 C py 167 3.466668 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.262635D-01
# MO Center= -3.0D-02, -3.2D-01, 4.0D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.175917 2 C s 72 -8.713294 3 C s
# 10 -8.009887 1 C s 14 -6.136451 1 C s
# 235 -4.308742 12 H s 45 3.747611 2 C py
# 138 3.398907 5 O s 225 -2.951615 11 H s
# 75 2.356999 3 C pz 206 2.308322 9 H s
#
# Vector 86 Occ=0.000000D+00 E= 5.389687D-01
# MO Center= 3.6D-01, -3.9D-01, -1.8D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.611344 1 C s 93 4.007653 4 Cl s
# 245 -3.816673 13 H s 39 3.742016 2 C s
# 68 3.650272 3 C s 72 -3.209016 3 C s
# 10 -3.052807 1 C s 216 2.951968 10 H s
# 185 1.952600 7 H s 13 -1.815837 1 C pz
#
# Vector 87 Occ=0.000000D+00 E= 5.475391D-01
# MO Center= 2.4D-01, -2.4D-01, -4.5D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.492186 2 C s 72 -13.061567 3 C s
# 14 -12.476773 1 C s 39 7.159566 2 C s
# 45 6.220747 2 C py 109 -4.248935 4 Cl s
# 68 -3.541861 3 C s 138 -3.021642 5 O s
# 15 2.931206 1 C px 74 2.859179 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.538115D-01
# MO Center= 7.8D-02, -3.7D-01, 2.2D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.579689 2 C s 43 -8.591217 2 C s
# 14 8.173530 1 C s 109 6.972889 4 Cl s
# 10 -6.864449 1 C s 138 3.866627 5 O s
# 72 -3.738707 3 C s 45 -3.535941 2 C py
# 42 -3.449959 2 C pz 68 -3.322430 3 C s
#
# Vector 89 Occ=0.000000D+00 E= 5.768902D-01
# MO Center= 1.3D-01, 5.0D-02, 1.2D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.976507 3 C s 68 9.979828 3 C s
# 109 -8.145335 4 Cl s 10 -7.574072 1 C s
# 43 -4.572637 2 C s 225 -3.939308 11 H s
# 215 -3.778162 10 H s 235 3.498025 12 H s
# 14 -3.396894 1 C s 45 -3.240667 2 C py
#
# Vector 90 Occ=0.000000D+00 E= 5.820979D-01
# MO Center= 4.4D-01, -4.2D-01, -2.4D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -10.789716 3 C s 43 10.139478 2 C s
# 39 -6.753715 2 C s 14 -6.049028 1 C s
# 13 4.379431 1 C pz 45 3.795528 2 C py
# 93 3.319533 4 Cl s 15 3.072968 1 C px
# 40 -2.916813 2 C px 225 2.720789 11 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.911371D-01
# MO Center= 1.0D-01, -2.4D-01, 6.5D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -11.054335 3 C s 14 10.190245 1 C s
# 43 -10.222688 2 C s 68 -8.785196 3 C s
# 45 -7.508164 2 C py 39 6.560054 2 C s
# 93 5.747093 4 Cl s 215 5.474578 10 H s
# 46 4.816257 2 C pz 109 4.024064 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.022003D-01
# MO Center= 5.1D-01, -6.6D-01, 4.5D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.376497 1 C s 14 11.166403 1 C s
# 43 -6.716699 2 C s 72 6.261717 3 C s
# 39 -5.220703 2 C s 225 -4.047288 11 H s
# 185 -4.017906 7 H s 138 -3.830014 5 O s
# 245 -3.282984 13 H s 109 -2.790426 4 Cl s
#
# Vector 93 Occ=0.000000D+00 E= 6.190885D-01
# MO Center= 4.6D-02, -4.6D-01, 1.2D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.373068 2 C s 72 -11.213000 3 C s
# 39 10.947900 2 C s 14 -9.556249 1 C s
# 205 -6.413387 9 H s 93 -4.060310 4 Cl s
# 206 -4.046566 9 H s 109 3.751215 4 Cl s
# 235 -3.051949 12 H s 10 -2.998583 1 C s
#
# Vector 94 Occ=0.000000D+00 E= 6.287366D-01
# MO Center= 3.5D-01, -1.1D-01, -1.5D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.420583 1 C s 43 -10.188009 2 C s
# 68 6.863020 3 C s 46 6.213457 2 C pz
# 93 5.250178 4 Cl s 72 -4.365467 3 C s
# 17 4.217966 1 C pz 109 -4.003174 4 Cl s
# 42 -3.606197 2 C pz 74 3.314090 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.462319D-01
# MO Center= 3.0D-01, -5.5D-01, -2.6D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.427669 3 C s 43 18.191448 2 C s
# 14 -6.743563 1 C s 109 6.407010 4 Cl s
# 39 -3.828884 2 C s 215 3.796214 10 H s
# 75 3.561268 3 C pz 44 3.431407 2 C px
# 11 -2.795098 1 C px 134 2.764579 5 O s
#
# Vector 96 Occ=0.000000D+00 E= 6.515562D-01
# MO Center= 2.1D-01, 3.6D-02, -4.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.940612 1 C s 39 5.427081 2 C s
# 10 5.270421 1 C s 195 -4.988885 8 H s
# 167 -4.382818 6 O s 43 4.107231 2 C s
# 68 -3.085344 3 C s 205 -2.802453 9 H s
# 138 -2.365074 5 O s 93 1.974501 4 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 6.728957D-01
# MO Center= 1.7D-01, 2.1D-02, 2.1D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.220369 1 C s 39 13.923066 2 C s
# 43 -13.044515 2 C s 72 -10.189403 3 C s
# 109 8.616724 4 Cl s 93 -4.867778 4 Cl s
# 17 4.030940 1 C pz 74 -3.973968 3 C py
# 138 -3.878804 5 O s 44 -3.424751 2 C px
#
# Vector 98 Occ=0.000000D+00 E= 6.893454D-01
# MO Center= 9.6D-02, -5.2D-01, -3.3D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 14.223857 1 C s 167 -9.021299 6 O s
# 68 7.143979 3 C s 138 -6.160741 5 O s
# 43 4.559019 2 C s 6 -4.123703 1 C s
# 72 4.099718 3 C s 40 -3.963840 2 C px
# 245 3.792321 13 H s 45 -3.362801 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.029213D-01
# MO Center= 1.8D-02, -3.8D-01, 5.1D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.908171 3 C s 43 -17.910237 2 C s
# 39 16.085679 2 C s 68 -9.165772 3 C s
# 138 -4.771822 5 O s 46 -4.530215 2 C pz
# 109 -4.520903 4 Cl s 35 -4.309792 2 C s
# 14 -3.975514 1 C s 75 -3.945220 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.256577D-01
# MO Center= -7.2D-02, -7.5D-01, -6.6D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.387798 2 C s 14 -7.871292 1 C s
# 10 6.275074 1 C s 72 -5.208966 3 C s
# 17 -2.749656 1 C pz 45 2.671179 2 C py
# 46 -2.344130 2 C pz 39 -2.319448 2 C s
# 163 -2.283299 6 O s 235 -2.148682 12 H s
#
# Vector 101 Occ=0.000000D+00 E= 7.493662D-01
# MO Center= 1.4D-02, 1.2D-01, 6.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -7.327192 2 C s 138 -6.849274 5 O s
# 14 6.719237 1 C s 39 6.471520 2 C s
# 10 5.314527 1 C s 72 4.372898 3 C s
# 167 -4.258181 6 O s 68 3.016366 3 C s
# 235 3.007847 12 H s 69 -2.549323 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.140296D-01
# MO Center= -4.1D-01, -1.4D-01, 1.6D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -11.116629 2 C s 10 10.208854 1 C s
# 68 6.151052 3 C s 14 5.763216 1 C s
# 43 -4.667001 2 C s 72 -4.357385 3 C s
# 167 -3.020071 6 O s 6 -2.904976 1 C s
# 35 2.249684 2 C s 109 2.077818 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.394447D-01
# MO Center= 4.4D-02, 6.0D-01, 5.2D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.369111 3 C s 93 7.804800 4 Cl s
# 43 -6.635641 2 C s 68 -5.363229 3 C s
# 138 4.257964 5 O s 45 -3.689493 2 C py
# 92 -3.000886 4 Cl s 41 -2.669843 2 C py
# 167 -2.326134 6 O s 107 -2.251727 4 Cl py
#
# Vector 104 Occ=0.000000D+00 E= 8.528136D-01
# MO Center= 2.0D-01, -4.1D-01, -3.2D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 13.644820 2 C s 10 -10.182394 1 C s
# 93 -4.433370 4 Cl s 35 -3.510402 2 C s
# 13 -2.570910 1 C pz 6 2.413488 1 C s
# 72 -2.186228 3 C s 56 -1.984583 2 C dyy
# 40 1.942247 2 C px 53 -1.887498 2 C dxx
#
# Vector 105 Occ=0.000000D+00 E= 8.602027D-01
# MO Center= 8.3D-02, 5.5D-02, 2.0D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.730297 3 C s 39 -4.832572 2 C s
# 14 4.327258 1 C s 45 -3.974664 2 C py
# 43 -3.796374 2 C s 64 -3.280407 3 C s
# 41 -2.994174 2 C py 167 -2.766390 6 O s
# 71 -2.275464 3 C pz 206 -2.217452 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.027271D-01
# MO Center= 1.0D-01, -7.4D-01, -3.6D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.896698 1 C s 43 -6.521605 2 C s
# 39 -5.917415 2 C s 72 5.327358 3 C s
# 14 4.016956 1 C s 42 3.783925 2 C pz
# 45 -3.442374 2 C py 6 -3.315042 1 C s
# 167 -3.208285 6 O s 13 2.835143 1 C pz
#
# Vector 107 Occ=0.000000D+00 E= 9.195139D-01
# MO Center= -9.7D-02, -3.8D-01, 1.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -6.512566 3 C s 39 6.264307 2 C s
# 138 -4.888111 5 O s 93 4.039186 4 Cl s
# 45 3.769875 2 C py 10 -3.623127 1 C s
# 134 2.879729 5 O s 41 2.766531 2 C py
# 109 -2.704308 4 Cl s 43 2.621485 2 C s
#
# Vector 108 Occ=0.000000D+00 E= 9.361528D-01
# MO Center= 3.0D-01, -4.8D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.174602 2 C s 72 -5.087392 3 C s
# 14 -4.486562 1 C s 93 2.574884 4 Cl s
# 40 -2.512015 2 C px 167 2.477472 6 O s
# 134 -2.216767 5 O s 11 1.970204 1 C px
# 13 1.839776 1 C pz 71 1.721945 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.869994D-01
# MO Center= -2.1D-01, -8.7D-01, -6.7D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.252787 2 C s 72 6.188482 3 C s
# 109 -4.374989 4 Cl s 42 -3.169613 2 C pz
# 138 -2.922533 5 O s 13 -2.782440 1 C pz
# 10 -2.763942 1 C s 41 2.617485 2 C py
# 167 -2.592462 6 O s 164 -2.420719 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.001985D+00
# MO Center= 3.1D-01, -4.7D-01, -1.0D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.780983 3 C s 10 4.863762 1 C s
# 68 -3.810489 3 C s 134 -3.561115 5 O s
# 12 -3.541189 1 C py 43 -2.945712 2 C s
# 69 2.775919 3 C px 167 -2.667818 6 O s
# 14 2.581651 1 C s 40 -2.301238 2 C px
#
# Vector 111 Occ=0.000000D+00 E= 1.026852D+00
# MO Center= -2.2D-01, -5.0D-01, -5.0D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.192927 2 C s 138 -6.177776 5 O s
# 14 -3.681855 1 C s 167 -3.139272 6 O s
# 40 -3.104353 2 C px 45 2.937819 2 C py
# 109 -2.650326 4 Cl s 46 -2.620190 2 C pz
# 72 2.488661 3 C s 71 -2.012137 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.037755D+00
# MO Center= -4.1D-01, -6.2D-01, -3.7D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.491300 2 C s 14 -8.793590 1 C s
# 10 -4.860233 1 C s 39 4.796314 2 C s
# 93 -3.751627 4 Cl s 46 -3.617657 2 C pz
# 163 2.794061 6 O s 134 -2.721726 5 O s
# 40 -2.377034 2 C px 135 -2.270847 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.077440D+00
# MO Center= 3.4D-01, -4.5D-01, -1.6D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.756814 2 C s 39 5.387271 2 C s
# 68 -4.179059 3 C s 138 -3.436811 5 O s
# 41 2.779051 2 C py 42 -2.743591 2 C pz
# 72 -2.731601 3 C s 93 2.605064 4 Cl s
# 10 -2.590266 1 C s 11 2.500004 1 C px
#
# Vector 114 Occ=0.000000D+00 E= 1.088007D+00
# MO Center= -1.2D-02, -8.6D-01, -4.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.272659 2 C s 72 -4.036300 3 C s
# 138 -3.999848 5 O s 10 3.347833 1 C s
# 68 -3.355560 3 C s 163 3.275313 6 O s
# 14 -2.831255 1 C s 206 -2.654520 9 H s
# 45 -2.171370 2 C py 244 -1.953559 13 H s
#
# Vector 115 Occ=0.000000D+00 E= 1.097020D+00
# MO Center= 1.5D-01, -7.6D-01, -6.9D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 23.093635 2 C s 14 -17.883405 1 C s
# 10 -7.374960 1 C s 167 6.873647 6 O s
# 138 -5.969235 5 O s 39 5.781175 2 C s
# 72 -5.382004 3 C s 45 5.197491 2 C py
# 68 -4.050070 3 C s 134 3.334130 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.102641D+00
# MO Center= 2.5D-01, -6.8D-01, -2.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.680868 1 C s 43 -7.042071 2 C s
# 10 4.172062 1 C s 134 3.197226 5 O s
# 46 2.795142 2 C pz 11 -2.001009 1 C px
# 45 -1.930400 2 C py 93 1.892755 4 Cl s
# 196 -1.605989 8 H s 71 -1.516007 3 C pz
#
# Vector 117 Occ=0.000000D+00 E= 1.116355D+00
# MO Center= -6.6D-01, -8.4D-01, 6.9D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.558230 2 C s 14 -8.751550 1 C s
# 138 -8.057581 5 O s 45 4.063417 2 C py
# 10 -3.429307 1 C s 39 2.647841 2 C s
# 109 -2.583192 4 Cl s 134 2.533547 5 O s
# 15 2.111644 1 C px 72 -1.992063 3 C s
#
# Vector 118 Occ=0.000000D+00 E= 1.123882D+00
# MO Center= 3.6D-02, -8.5D-01, -5.3D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.226634 2 C s 10 -7.303743 1 C s
# 43 6.546737 2 C s 68 -4.850483 3 C s
# 14 -3.325303 1 C s 42 -2.151988 2 C pz
# 163 2.139403 6 O s 134 -2.119373 5 O s
# 72 -2.023427 3 C s 64 1.898945 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149295D+00
# MO Center= 2.5D-01, -8.5D-01, -8.8D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.779796 2 C s 14 9.889843 1 C s
# 163 8.289110 6 O s 10 -6.363435 1 C s
# 167 -4.305128 6 O s 138 3.139120 5 O s
# 46 2.704568 2 C pz 11 2.583512 1 C px
# 159 -2.081804 6 O s 16 -1.827001 1 C py
#
# Vector 120 Occ=0.000000D+00 E= 1.155206D+00
# MO Center= -1.8D-01, -6.7D-01, -8.2D-03, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.697098 2 C s 41 -3.395358 2 C py
# 43 3.335932 2 C s 10 -3.063035 1 C s
# 68 2.900993 3 C s 71 -2.083925 3 C pz
# 205 -1.953857 9 H s 12 1.631587 1 C py
# 72 -1.608234 3 C s 6 1.569435 1 C s
#
# Vector 121 Occ=0.000000D+00 E= 1.177091D+00
# MO Center= -1.4D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.040138 2 C s 72 -9.316998 3 C s
# 10 -8.165764 1 C s 39 6.431531 2 C s
# 14 -5.482679 1 C s 68 -4.927484 3 C s
# 44 3.946726 2 C px 167 3.681570 6 O s
# 46 3.502605 2 C pz 134 -3.277617 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.191589D+00
# MO Center= -1.3D-01, -6.0D-01, -2.6D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.497607 2 C s 163 -6.084300 6 O s
# 72 -5.608638 3 C s 45 4.635393 2 C py
# 14 -4.468410 1 C s 134 -3.471777 5 O s
# 68 -3.083150 3 C s 167 3.051567 6 O s
# 15 2.888805 1 C px 41 2.744399 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.216909D+00
# MO Center= 3.3D-01, -4.5D-01, 2.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.842438 3 C s 10 4.996537 1 C s
# 14 4.888844 1 C s 43 -4.555062 2 C s
# 138 -4.481043 5 O s 68 4.091205 3 C s
# 39 -3.450605 2 C s 134 3.126219 5 O s
# 109 -2.534630 4 Cl s 167 -2.397559 6 O s
#
# Vector 124 Occ=0.000000D+00 E= 1.221954D+00
# MO Center= 3.1D-01, -6.0D-01, -4.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.291529 3 C s 72 7.009766 3 C s
# 134 -5.770863 5 O s 40 -4.569185 2 C px
# 43 -3.726441 2 C s 71 -2.699358 3 C pz
# 10 2.417908 1 C s 12 -2.398713 1 C py
# 64 -2.292693 3 C s 82 -2.150832 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.228519D+00
# MO Center= 2.0D-01, -3.8D-01, 2.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.179778 1 C s 39 -6.433849 2 C s
# 68 3.869984 3 C s 14 3.804214 1 C s
# 43 -3.314386 2 C s 40 3.014423 2 C px
# 11 -2.597028 1 C px 6 -2.546664 1 C s
# 70 2.548358 3 C py 93 -2.548764 4 Cl s
#
# Vector 126 Occ=0.000000D+00 E= 1.264436D+00
# MO Center= -1.9D-02, -6.0D-01, -1.7D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.277616 3 C s 43 -6.506786 2 C s
# 68 6.300896 3 C s 134 3.131305 5 O s
# 42 -2.875320 2 C pz 11 2.487933 1 C px
# 109 -2.419669 4 Cl s 225 -2.079925 11 H s
# 14 1.691435 1 C s 84 1.484032 3 C dxz
#
# Vector 127 Occ=0.000000D+00 E= 1.271950D+00
# MO Center= 3.5D-01, -4.6D-01, 1.2D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.502424 2 C s 39 4.504488 2 C s
# 68 -3.740449 3 C s 134 -3.553367 5 O s
# 138 -3.144013 5 O s 14 -3.111563 1 C s
# 40 -2.852855 2 C px 10 2.798664 1 C s
# 64 2.181362 3 C s 93 -2.088373 4 Cl s
#
# Vector 128 Occ=0.000000D+00 E= 1.309619D+00
# MO Center= 2.8D-01, -3.0D-01, -2.9D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.895055 1 C s 43 -4.328639 2 C s
# 72 2.512168 3 C s 35 -2.498139 2 C s
# 70 -2.313118 3 C py 58 -2.162474 2 C dzz
# 13 2.092775 1 C pz 46 2.056685 2 C pz
# 196 -1.902097 8 H s 42 -1.785932 2 C pz
#
# Vector 129 Occ=0.000000D+00 E= 1.315964D+00
# MO Center= 2.8D-01, -4.7D-01, -2.4D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.884643 3 C s 43 6.501986 2 C s
# 10 -6.365135 1 C s 71 -4.112410 3 C pz
# 14 -3.831766 1 C s 64 -3.849374 3 C s
# 72 -3.557323 3 C s 85 -2.719924 3 C dyy
# 82 -2.300238 3 C dxx 138 -2.289473 5 O s
#
# Vector 130 Occ=0.000000D+00 E= 1.322632D+00
# MO Center= 4.2D-01, -4.0D-01, -1.7D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.211231 1 C s 10 7.474622 1 C s
# 43 -6.128986 2 C s 72 -5.175373 3 C s
# 39 -3.947018 2 C s 41 -3.716344 2 C py
# 13 3.237271 1 C pz 215 3.136711 10 H s
# 93 3.093104 4 Cl s 109 2.908857 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.364407D+00
# MO Center= 2.3D-01, -5.2D-01, -1.9D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.565024 2 C s 68 -5.246311 3 C s
# 43 -4.599396 2 C s 134 4.364803 5 O s
# 13 4.103632 1 C pz 42 3.574466 2 C pz
# 71 3.444224 3 C pz 163 3.235932 6 O s
# 167 2.987584 6 O s 12 2.696787 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391026D+00
# MO Center= 1.8D-01, -3.8D-01, -2.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.172290 2 C s 163 -3.973374 6 O s
# 68 3.896673 3 C s 72 -3.503071 3 C s
# 10 -3.478927 1 C s 39 2.282377 2 C s
# 195 2.190714 8 H s 6 2.160698 1 C s
# 29 2.058900 1 C dzz 69 -2.052504 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 1.399169D+00
# MO Center= 1.3D-01, -5.4D-01, -1.2D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.355059 1 C s 68 4.317321 3 C s
# 134 -4.184159 5 O s 6 -4.111451 1 C s
# 163 3.609047 6 O s 14 3.173599 1 C s
# 45 -3.083205 2 C py 43 -2.946614 2 C s
# 27 -2.931794 1 C dyy 29 -2.839692 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.411967D+00
# MO Center= -8.9D-03, -7.8D-01, -3.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.552924 1 C s 43 -6.501720 2 C s
# 39 -5.804109 2 C s 68 5.735166 3 C s
# 14 4.144601 1 C s 235 3.220205 12 H s
# 167 -3.025455 6 O s 163 -2.940212 6 O s
# 245 2.911208 13 H s 41 -2.689328 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425006D+00
# MO Center= 7.5D-02, -8.9D-01, -4.9D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.978813 1 C s 14 8.836735 1 C s
# 72 -5.442099 3 C s 43 -4.070821 2 C s
# 167 -3.201117 6 O s 134 -3.153125 5 O s
# 6 -2.962346 1 C s 109 2.973077 4 Cl s
# 68 2.622885 3 C s 40 -2.532335 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.458409D+00
# MO Center= 3.7D-01, -6.5D-01, 6.1D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.601510 3 C s 10 4.223634 1 C s
# 194 3.654197 8 H s 138 3.118724 5 O s
# 27 -2.690078 1 C dyy 163 2.527079 6 O s
# 6 -2.481776 1 C s 12 -2.380460 1 C py
# 40 2.386240 2 C px 225 2.322884 11 H s
#
# Vector 137 Occ=0.000000D+00 E= 1.463757D+00
# MO Center= 2.3D-01, -6.3D-01, 2.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.632650 2 C s 68 -5.565702 3 C s
# 10 5.057311 1 C s 205 -3.315907 9 H s
# 72 -2.757908 3 C s 64 2.665322 3 C s
# 206 -2.434332 9 H s 11 -2.386187 1 C px
# 45 -2.347555 2 C py 87 2.325246 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 1.468783D+00
# MO Center= -3.1D-01, -5.9D-01, 2.1D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.092398 3 C s 39 -4.142133 2 C s
# 42 4.023240 2 C pz 43 3.214178 2 C s
# 235 3.223072 12 H s 64 -2.916570 3 C s
# 134 -2.874235 5 O s 35 2.558252 2 C s
# 82 -2.471603 3 C dxx 205 -2.402064 9 H s
#
# Vector 139 Occ=0.000000D+00 E= 1.482048D+00
# MO Center= 3.5D-01, -3.5D-01, -1.9D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.741596 1 C s 72 -4.894046 3 C s
# 39 -3.922165 2 C s 11 3.439429 1 C px
# 46 2.841560 2 C pz 68 -2.811716 3 C s
# 134 2.637750 5 O s 41 -2.527304 2 C py
# 58 2.465811 2 C dzz 87 2.475853 3 C dzz
#
# Vector 140 Occ=0.000000D+00 E= 1.526113D+00
# MO Center= 8.4D-01, -1.6D-01, 4.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.659166 3 C s 14 4.436063 1 C s
# 39 -3.602049 2 C s 85 -3.491169 3 C dyy
# 87 -3.264254 3 C dzz 64 -2.963771 3 C s
# 215 -2.849998 10 H s 185 -2.650575 7 H s
# 82 -2.350452 3 C dxx 10 2.219218 1 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.549535D+00
# MO Center= 2.9D-01, -4.3D-01, -2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.893686 3 C s 64 3.900893 3 C s
# 39 -3.512678 2 C s 184 -3.461888 7 H s
# 24 3.426889 1 C dxx 68 -3.391740 3 C s
# 82 3.131745 3 C dxx 43 -2.686710 2 C s
# 14 -2.584562 1 C s 6 2.544899 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.571880D+00
# MO Center= 4.9D-01, -5.7D-01, 2.5D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.636366 3 C s 14 -6.823012 1 C s
# 39 5.602768 2 C s 41 -3.796614 2 C py
# 45 -3.791760 2 C py 205 -3.738766 9 H s
# 109 -3.064220 4 Cl s 215 -2.901968 10 H s
# 204 -2.839550 9 H s 214 -2.789544 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.592936D+00
# MO Center= 1.7D-01, -6.0D-01, 8.5D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.057206 2 C s 10 7.187497 1 C s
# 14 7.023995 1 C s 72 -4.931275 3 C s
# 58 -4.160113 2 C dzz 35 -3.729292 2 C s
# 53 -3.390257 2 C dxx 167 -3.180182 6 O s
# 205 -3.046201 9 H s 195 -2.880472 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609622D+00
# MO Center= 1.2D-01, -5.7D-01, 9.2D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.138572 3 C s 10 9.706063 1 C s
# 43 -8.117805 2 C s 167 -4.886934 6 O s
# 138 -4.577562 5 O s 6 -4.443867 1 C s
# 24 -3.668803 1 C dxx 27 -2.823349 1 C dyy
# 29 -2.795660 1 C dzz 224 -2.652836 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.622227D+00
# MO Center= -1.6D-02, -3.5D-01, 1.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.450617 2 C s 68 -10.003981 3 C s
# 43 -6.434109 2 C s 35 -5.778326 2 C s
# 72 5.671319 3 C s 56 -4.757137 2 C dyy
# 53 -4.269789 2 C dxx 10 -4.094381 1 C s
# 41 3.938000 2 C py 64 3.356636 3 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.640132D+00
# MO Center= 2.5D-01, -6.1D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.783176 2 C s 10 -16.375716 1 C s
# 35 -7.434239 2 C s 56 -6.386479 2 C dyy
# 6 5.539095 1 C s 14 5.549466 1 C s
# 58 -5.067774 2 C dzz 68 -4.534223 3 C s
# 27 4.462346 1 C dyy 53 -4.084277 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.697655D+00
# MO Center= -6.5D-02, -5.0D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.981340 1 C s 39 -7.353873 2 C s
# 204 -3.338854 9 H s 57 -3.268815 2 C dyz
# 43 3.053571 2 C s 35 2.986111 2 C s
# 41 -2.926231 2 C py 56 2.834958 2 C dyy
# 42 2.488697 2 C pz 134 2.489450 5 O s
#
# Vector 148 Occ=0.000000D+00 E= 1.801390D+00
# MO Center= 9.6D-02, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.641884 4 Cl s 72 9.064684 3 C s
# 109 -7.266059 4 Cl s 43 -6.036605 2 C s
# 122 -5.145322 4 Cl dyy 68 -5.065607 3 C s
# 119 -5.024844 4 Cl dxx 124 -5.021123 4 Cl dzz
# 10 3.634562 1 C s 64 2.731935 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860315D+00
# MO Center= -4.5D-01, -7.9D-01, -7.8D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.176644 2 C s 14 -6.350165 1 C s
# 39 5.102571 2 C s 68 -3.364725 3 C s
# 72 -3.061639 3 C s 41 2.518018 2 C py
# 45 1.748443 2 C py 57 1.559662 2 C dyz
# 10 -1.543401 1 C s 93 1.497987 4 Cl s
#
# Vector 150 Occ=0.000000D+00 E= 1.908694D+00
# MO Center= -4.2D-01, -1.2D+00, -1.0D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.110516 1 C s 72 -2.575257 3 C s
# 39 -2.252747 2 C s 10 2.009233 1 C s
# 6 -1.519021 1 C s 134 -1.522412 5 O s
# 27 -1.505958 1 C dyy 194 1.452588 8 H s
# 138 1.197295 5 O s 152 -1.136994 5 O dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.005658D+00
# MO Center= -1.9D-01, -1.0D+00, -7.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.416984 3 C s 43 -3.996746 2 C s
# 42 2.059567 2 C pz 46 -1.638343 2 C pz
# 14 -1.555566 1 C s 54 1.352777 2 C dxy
# 224 1.187134 11 H s 39 0.981404 2 C s
# 74 -0.963795 3 C py 150 -0.905161 5 O dxz
#
# Vector 152 Occ=0.000000D+00 E= 2.044272D+00
# MO Center= -3.4D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.699981 2 C s 10 4.032986 1 C s
# 68 -3.777226 3 C s 72 -3.671779 3 C s
# 55 2.561337 2 C dxz 14 -2.062422 1 C s
# 24 -2.067116 1 C dxx 25 -1.571313 1 C dxy
# 109 1.487414 4 Cl s 93 -1.479961 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.122191D+00
# MO Center= -8.3D-01, -7.6D-01, -2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.042309 1 C s 72 3.634259 3 C s
# 134 -2.849835 5 O s 39 -2.782380 2 C s
# 54 -2.369122 2 C dxy 35 2.164304 2 C s
# 204 -2.000404 9 H s 41 -1.705493 2 C py
# 135 -1.698268 5 O px 43 1.527273 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.179771D+00
# MO Center= -1.8D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.275939 1 C s 163 -2.201104 6 O s
# 26 1.884464 1 C dxz 138 -1.787941 5 O s
# 68 1.763057 3 C s 167 -1.593613 6 O s
# 55 1.525189 2 C dxz 165 -1.361113 6 O py
# 10 1.323301 1 C s 234 -1.210804 12 H s
#
# Vector 155 Occ=0.000000D+00 E= 2.231789D+00
# MO Center= 1.8D-01, -1.1D+00, -1.5D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.184520 6 O s 43 -4.557510 2 C s
# 10 -4.453926 1 C s 12 2.258833 1 C py
# 28 -2.178200 1 C dyz 14 2.021796 1 C s
# 134 2.016253 5 O s 165 1.846014 6 O py
# 166 1.776424 6 O pz 164 1.700406 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274378D+00
# MO Center= -5.7D-01, -2.7D-01, -1.0D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.437138 2 C s 39 4.391125 2 C s
# 134 -4.207795 5 O s 40 -3.655041 2 C px
# 138 -3.594889 5 O s 163 -3.174724 6 O s
# 135 -2.998570 5 O px 109 -2.715279 4 Cl s
# 68 2.537308 3 C s 45 2.116680 2 C py
#
# Vector 157 Occ=0.000000D+00 E= 2.321792D+00
# MO Center= 2.4D-02, 1.2D+00, 4.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 3.051016 6 O s 43 3.010664 2 C s
# 244 -2.801734 13 H s 103 -1.869943 4 Cl px
# 100 1.657904 4 Cl px 134 -1.578660 5 O s
# 164 -1.573352 6 O px 72 -1.339237 3 C s
# 10 1.298809 1 C s 106 1.230148 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.328185D+00
# MO Center= 3.7D-03, -7.2D-01, -1.1D+00, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.182009 6 O s 244 -6.886045 13 H s
# 164 -3.940467 6 O px 250 -2.830129 13 H px
# 134 -2.609104 5 O s 72 2.258963 3 C s
# 167 -2.241988 6 O s 245 1.947673 13 H s
# 168 1.540331 6 O px 45 -1.452469 2 C py
#
# Vector 159 Occ=0.000000D+00 E= 2.368414D+00
# MO Center= -7.4D-01, -1.4D-01, 2.2D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.957185 2 C s 234 6.266914 12 H s
# 134 -6.233704 5 O s 72 -4.797809 3 C s
# 136 -3.627484 5 O py 14 -3.146435 1 C s
# 241 -2.476287 12 H py 244 1.876401 13 H s
# 164 1.535757 6 O px 39 -1.502329 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.376259D+00
# MO Center= 2.5D-02, 1.5D+00, 7.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.297415 2 C s 39 -4.062367 2 C s
# 14 -3.215309 1 C s 72 -3.055570 3 C s
# 105 -1.945444 4 Cl pz 134 1.841005 5 O s
# 102 1.643133 4 Cl pz 244 -1.384112 13 H s
# 41 -1.350837 2 C py 108 1.290899 4 Cl pz
#
# Vector 161 Occ=0.000000D+00 E= 2.425450D+00
# MO Center= 8.6D-02, 1.7D+00, 9.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.311643 2 C s 39 4.901681 2 C s
# 14 -3.831979 1 C s 68 -2.745616 3 C s
# 10 -2.721292 1 C s 134 -2.143806 5 O s
# 115 1.835963 4 Cl dxz 72 -1.479366 3 C s
# 121 -1.356093 4 Cl dxz 45 1.316815 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.449186D+00
# MO Center= -1.6D-01, 1.1D+00, 6.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.408758 2 C s 134 4.658629 5 O s
# 68 -3.853033 3 C s 234 -3.831932 12 H s
# 136 2.251425 5 O py 35 -2.064541 2 C s
# 10 -1.643022 1 C s 71 1.599844 3 C pz
# 53 -1.510668 2 C dxx 241 1.503228 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.460418D+00
# MO Center= -6.9D-02, 9.0D-01, 6.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.335930 2 C s 10 -3.064629 1 C s
# 138 -2.835675 5 O s 35 -2.650425 2 C s
# 56 -2.351140 2 C dyy 68 -2.261082 3 C s
# 58 -1.942904 2 C dzz 72 1.943292 3 C s
# 104 1.862254 4 Cl py 43 1.773330 2 C s
#
# Vector 164 Occ=0.000000D+00 E= 2.529872D+00
# MO Center= 1.1D-01, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.431096 2 C s 14 -2.490568 1 C s
# 114 -1.438956 4 Cl dxy 138 -1.427207 5 O s
# 45 1.261736 2 C py 120 1.264589 4 Cl dxy
# 40 -1.170320 2 C px 215 -1.165520 10 H s
# 73 1.133550 3 C px 214 0.981615 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.604330D+00
# MO Center= 1.0D-01, 1.4D+00, 7.9D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.044896 2 C s 138 -2.354963 5 O s
# 10 -2.046540 1 C s 35 -1.964296 2 C s
# 163 1.888989 6 O s 41 1.847618 2 C py
# 68 -1.853384 3 C s 56 -1.628919 2 C dyy
# 72 1.590544 3 C s 123 -1.500572 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.639496D+00
# MO Center= 1.6D-01, -7.5D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.977568 1 C s 43 -4.470469 2 C s
# 10 3.148566 1 C s 93 2.348813 4 Cl s
# 167 -2.266810 6 O s 184 2.025613 7 H s
# 163 1.657753 6 O s 11 -1.599269 1 C px
# 45 -1.601090 2 C py 194 -1.535433 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.688979D+00
# MO Center= -1.6D-01, 7.7D-01, 5.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.283910 4 Cl s 43 -5.326132 2 C s
# 68 -4.852681 3 C s 39 3.239777 2 C s
# 14 2.817325 1 C s 138 2.389318 5 O s
# 134 -1.887587 5 O s 119 -1.726235 4 Cl dxx
# 124 -1.701554 4 Cl dzz 92 -1.542560 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712776D+00
# MO Center= -5.4D-01, -1.8D-01, -2.7D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.869249 2 C s 72 -9.374845 3 C s
# 14 -8.201322 1 C s 39 -5.422786 2 C s
# 45 3.275725 2 C py 134 2.104803 5 O s
# 93 2.012765 4 Cl s 138 -1.955211 5 O s
# 68 -1.601492 3 C s 15 1.589013 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.775224D+00
# MO Center= 4.8D-01, -3.9D-01, 6.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.363412 3 C s 214 3.131050 10 H s
# 204 -2.928389 9 H s 68 -2.521007 3 C s
# 109 -2.090132 4 Cl s 138 -2.056734 5 O s
# 43 -1.838273 2 C s 41 -1.731205 2 C py
# 163 -1.663736 6 O s 224 1.615630 11 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.806481D+00
# MO Center= 2.3D-01, -3.7D-02, 5.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.610998 11 H s 69 2.523052 3 C px
# 14 -2.099125 1 C s 194 -2.033444 8 H s
# 214 -2.038153 10 H s 71 -1.628186 3 C pz
# 39 1.441192 2 C s 163 -1.318989 6 O s
# 134 -1.306046 5 O s 244 -1.224880 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.848596D+00
# MO Center= 8.1D-01, -6.2D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.035483 1 C s 184 3.851847 7 H s
# 43 -3.026703 2 C s 68 2.867002 3 C s
# 11 -2.063545 1 C px 41 -2.060878 2 C py
# 10 -1.947920 1 C s 204 -1.380095 9 H s
# 39 -1.269662 2 C s 42 -1.224873 2 C pz
#
# Vector 172 Occ=0.000000D+00 E= 2.919877D+00
# MO Center= 9.8D-02, -3.0D-01, -3.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.723887 2 C s 194 -2.462738 8 H s
# 224 -2.397011 11 H s 72 -2.313140 3 C s
# 35 -2.158076 2 C s 184 1.867911 7 H s
# 134 -1.710341 5 O s 244 -1.683713 13 H s
# 12 1.582441 1 C py 14 -1.398695 1 C s
#
# Vector 173 Occ=0.000000D+00 E= 3.015829D+00
# MO Center= 2.6D-01, -9.2D-01, 2.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.684873 9 H s 41 3.710785 2 C py
# 14 2.731676 1 C s 134 -2.196887 5 O s
# 56 -1.468756 2 C dyy 214 1.330625 10 H s
# 43 -1.293989 2 C s 72 1.181610 3 C s
# 203 -1.178151 9 H s 35 -1.085136 2 C s
#
# Vector 174 Occ=0.000000D+00 E= 3.046357D+00
# MO Center= 4.4D-01, -3.0D-01, 9.7D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.104677 2 C s 194 -3.278877 8 H s
# 14 -3.192281 1 C s 10 2.992726 1 C s
# 68 -2.922536 3 C s 72 -2.769489 3 C s
# 214 2.601626 10 H s 163 -2.235935 6 O s
# 167 2.175672 6 O s 184 -2.093249 7 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.137746D+00
# MO Center= 2.1D-01, -7.5D-01, 1.0D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.487356 1 C s 204 -3.136762 9 H s
# 224 -3.099948 11 H s 167 -2.579101 6 O s
# 41 -2.564536 2 C py 68 2.368302 3 C s
# 14 2.342875 1 C s 72 -2.206096 3 C s
# 138 -1.893432 5 O s 43 1.821842 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190044D+00
# MO Center= 4.5D-02, -3.5D-01, 6.2D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.770951 5 O s 43 2.859535 2 C s
# 214 -2.557754 10 H s 138 -2.351547 5 O s
# 69 1.580827 3 C px 151 -1.410560 5 O dyy
# 10 1.390599 1 C s 153 -1.254078 5 O dzz
# 224 1.149474 11 H s 72 -1.130241 3 C s
#
# Vector 177 Occ=0.000000D+00 E= 3.201112D+00
# MO Center= 4.8D-01, -7.7D-01, -7.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.759569 1 C s 43 -5.502215 2 C s
# 163 5.452555 6 O s 39 3.667430 2 C s
# 167 -3.276148 6 O s 68 -2.778002 3 C s
# 10 -1.758993 1 C s 177 -1.712965 6 O dxx
# 194 -1.691016 8 H s 180 -1.569390 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.274406D+00
# MO Center= 4.0D-01, -7.2D-01, -7.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.419391 2 C s 163 -5.080071 6 O s
# 14 -4.763580 1 C s 72 -3.221225 3 C s
# 167 3.121469 6 O s 214 -1.592249 10 H s
# 204 -1.530410 9 H s 177 1.415731 6 O dxx
# 244 1.380205 13 H s 180 1.201542 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.304909D+00
# MO Center= -5.4D-01, -5.1D-01, -1.0D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.873519 5 O s 138 -5.140402 5 O s
# 43 4.638857 2 C s 163 2.162250 6 O s
# 151 -2.107874 5 O dyy 153 -2.032350 5 O dzz
# 10 -2.020444 1 C s 184 1.996025 7 H s
# 148 -1.963947 5 O dxx 14 -1.934495 1 C s
#
# Vector 180 Occ=0.000000D+00 E= 3.349974D+00
# MO Center= 4.4D-01, 3.7D-02, 5.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.487137 3 C py 42 2.446725 2 C pz
# 10 2.172333 1 C s 134 -2.009280 5 O s
# 66 1.689125 3 C py 41 1.620411 2 C py
# 104 1.609485 4 Cl py 86 -1.492748 3 C dyz
# 93 -1.444045 4 Cl s 39 1.416193 2 C s
#
# Vector 181 Occ=0.000000D+00 E= 3.366932D+00
# MO Center= 4.0D-01, -2.4D-01, 4.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.417107 6 O s 68 -3.712012 3 C s
# 72 -3.209568 3 C s 10 -2.897727 1 C s
# 214 -2.707383 10 H s 64 2.284270 3 C s
# 224 -2.136108 11 H s 82 2.082828 3 C dxx
# 194 2.028664 8 H s 14 1.734361 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.405391D+00
# MO Center= 3.9D-01, -4.6D-01, -1.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.631172 1 C s 43 -2.922424 2 C s
# 13 2.781062 1 C pz 163 2.535861 6 O s
# 68 -2.438616 3 C s 39 -2.339650 2 C s
# 64 2.130755 3 C s 42 2.113743 2 C pz
# 14 2.048872 1 C s 72 1.878359 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.456911D+00
# MO Center= 4.0D-01, -3.6D-01, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.578820 2 C s 163 -4.805779 6 O s
# 14 -3.757429 1 C s 72 -1.808220 3 C s
# 184 1.671281 7 H s 138 -1.595009 5 O s
# 28 1.354476 1 C dyz 39 -1.313042 2 C s
# 45 1.210748 2 C py 7 -1.186817 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.483377D+00
# MO Center= 1.5D-01, -5.7D-01, 3.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.301267 5 O s 43 -3.484053 2 C s
# 163 3.061630 6 O s 40 2.688789 2 C px
# 14 2.612434 1 C s 135 1.781030 5 O px
# 72 1.738255 3 C s 36 1.712310 2 C px
# 39 -1.628351 2 C s 214 1.557583 10 H s
#
# Vector 185 Occ=0.000000D+00 E= 3.499282D+00
# MO Center= 3.1D-01, -2.8D-01, 6.2D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.746796 5 O s 39 -1.418302 2 C s
# 72 1.418089 3 C s 138 -1.333184 5 O s
# 41 1.263114 2 C py 135 1.156361 5 O px
# 163 -1.144320 6 O s 86 1.132956 3 C dyz
# 184 1.134725 7 H s 204 1.122913 9 H s
#
# Vector 186 Occ=0.000000D+00 E= 3.511628D+00
# MO Center= 4.4D-01, -3.4D-01, 3.0D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.835067 2 C s 72 -3.750079 3 C s
# 68 2.635277 3 C s 224 -2.587696 11 H s
# 42 -2.021093 2 C pz 65 -1.715990 3 C px
# 25 -1.513144 1 C dxy 10 -1.446875 1 C s
# 11 1.433108 1 C px 69 -1.393004 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.533664D+00
# MO Center= 3.6D-01, -3.3D-01, 3.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.503763 1 C s 204 2.583105 9 H s
# 72 -2.407732 3 C s 214 2.313691 10 H s
# 134 2.297716 5 O s 35 -2.004473 2 C s
# 138 -1.852562 5 O s 64 -1.560608 3 C s
# 83 1.563814 3 C dxy 69 -1.460843 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563693D+00
# MO Center= 4.1D-01, -5.4D-01, -2.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.155498 1 C s 163 3.072550 6 O s
# 39 -2.950583 2 C s 43 -2.365873 2 C s
# 68 2.236216 3 C s 13 2.150415 1 C pz
# 194 2.099605 8 H s 224 2.089259 11 H s
# 71 -2.050021 3 C pz 184 -1.860935 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.596119D+00
# MO Center= 4.9D-01, -4.2D-01, -2.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.536099 3 C s 194 2.847243 8 H s
# 12 -2.141383 1 C py 39 1.970797 2 C s
# 41 1.844252 2 C py 8 -1.804800 1 C py
# 109 -1.520078 4 Cl s 184 -1.433401 7 H s
# 11 1.398063 1 C px 214 1.381586 10 H s
#
# Vector 190 Occ=0.000000D+00 E= 3.625211D+00
# MO Center= 3.8D-01, -4.7D-01, -1.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -4.234813 2 C s 10 3.944565 1 C s
# 55 2.055510 2 C dxz 163 -1.950976 6 O s
# 28 1.740965 1 C dyz 35 1.709098 2 C s
# 42 1.655422 2 C pz 41 -1.576349 2 C py
# 83 1.471033 3 C dxy 69 -1.390540 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642644D+00
# MO Center= 2.6D-01, -6.7D-01, -2.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.407485 2 C s 10 6.115787 1 C s
# 43 -4.852582 2 C s 14 3.858667 1 C s
# 6 -3.394662 1 C s 68 3.358774 3 C s
# 167 -2.870357 6 O s 194 2.734359 8 H s
# 57 -2.720680 2 C dyz 214 -2.461192 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.671277D+00
# MO Center= 3.2D-01, -7.2D-01, -5.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -2.310395 2 C dxz 14 2.154147 1 C s
# 7 1.622717 1 C px 40 1.583780 2 C px
# 13 -1.512467 1 C pz 72 -1.487337 3 C s
# 42 -1.469550 2 C pz 29 -1.432074 1 C dzz
# 38 -1.159391 2 C pz 184 -1.068110 7 H s
#
# Vector 193 Occ=0.000000D+00 E= 3.675252D+00
# MO Center= 1.1D-01, -7.4D-01, -5.1D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.362480 5 O s 43 1.911661 2 C s
# 54 -1.784817 2 C dxy 58 1.783509 2 C dzz
# 184 1.693293 7 H s 26 1.560416 1 C dxz
# 24 -1.543069 1 C dxx 163 -1.530731 6 O s
# 6 -1.289476 1 C s 42 -1.167115 2 C pz
#
# Vector 194 Occ=0.000000D+00 E= 3.684583D+00
# MO Center= 5.0D-01, -4.1D-01, -1.0D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.906185 3 C s 14 2.329250 1 C s
# 57 -1.511113 2 C dyz 72 -1.439527 3 C s
# 224 -1.397476 11 H s 163 1.300696 6 O s
# 25 1.209585 1 C dxy 43 -1.205854 2 C s
# 71 -1.175332 3 C pz 10 -1.072612 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.710227D+00
# MO Center= 1.8D-01, -6.1D-01, 9.1D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.137776 10 H s 57 1.980506 2 C dyz
# 194 1.939251 8 H s 84 -1.774456 3 C dxz
# 54 -1.759719 2 C dxy 224 -1.682677 11 H s
# 43 1.648951 2 C s 65 -1.434507 3 C px
# 28 1.391011 1 C dyz 14 -1.189053 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.739984D+00
# MO Center= 1.6D-01, -5.3D-01, -6.0D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.819919 9 H s 56 -3.695914 2 C dyy
# 134 -3.582270 5 O s 39 3.478191 2 C s
# 184 2.772526 7 H s 35 -2.493706 2 C s
# 24 -2.003202 1 C dxx 40 -1.825464 2 C px
# 43 1.833278 2 C s 68 1.636585 3 C s
#
# Vector 197 Occ=0.000000D+00 E= 3.822989D+00
# MO Center= -1.4D-01, -3.6D-01, -4.1D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.906524 2 C s 58 -1.885937 2 C dzz
# 214 1.400461 10 H s 25 1.368243 1 C dxy
# 35 -1.348538 2 C s 83 1.342219 3 C dxy
# 65 -1.317802 3 C px 40 -1.265712 2 C px
# 134 -1.190871 5 O s 69 -1.173952 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.861721D+00
# MO Center= -5.2D-01, -1.5D+00, -1.5D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.144890 2 C s 14 -3.713380 1 C s
# 39 3.062286 2 C s 10 -2.300666 1 C s
# 72 1.425977 3 C s 109 -1.222348 4 Cl s
# 17 -1.148912 1 C pz 42 -1.029872 2 C pz
# 248 -0.922716 13 H py 54 -0.776429 2 C dxy
#
# Vector 199 Occ=0.000000D+00 E= 3.885462D+00
# MO Center= -2.5D-01, -3.1D-01, 1.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -2.353509 3 C s 14 2.201793 1 C s
# 72 -2.116256 3 C s 43 1.687920 2 C s
# 39 1.494762 2 C s 54 -1.363070 2 C dxy
# 64 1.303175 3 C s 10 1.174838 1 C s
# 57 -1.070661 2 C dyz 28 1.030903 1 C dyz
#
# Vector 200 Occ=0.000000D+00 E= 3.910569D+00
# MO Center= 2.1D-01, -2.9D-01, 3.1D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.995562 2 C s 39 2.633813 2 C s
# 72 -2.318467 3 C s 14 -1.837865 1 C s
# 68 -1.750380 3 C s 134 -1.712446 5 O s
# 205 -0.988937 9 H s 58 -0.911517 2 C dzz
# 69 0.808060 3 C px 163 0.794212 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.955084D+00
# MO Center= 5.6D-01, -2.3D-01, 9.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.698587 2 C s 14 -2.200906 1 C s
# 72 -2.009884 3 C s 39 1.535966 2 C s
# 69 -1.339622 3 C px 138 -1.147172 5 O s
# 41 -1.073786 2 C py 205 -0.992973 9 H s
# 44 0.926896 2 C px 215 0.909857 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.989565D+00
# MO Center= 7.3D-01, -3.2D-01, -5.2D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.047543 2 C s 72 -2.250296 3 C s
# 39 0.949760 2 C s 163 0.904214 6 O s
# 45 0.840832 2 C py 25 0.776053 1 C dxy
# 188 0.766527 7 H py 191 -0.768441 7 H py
# 195 -0.762958 8 H s 93 -0.752034 4 Cl s
#
# Vector 203 Occ=0.000000D+00 E= 4.028334D+00
# MO Center= 7.0D-01, -5.0D-01, -3.5D-03, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.327203 2 C s 72 -1.635208 3 C s
# 204 -1.245979 9 H s 41 -1.198005 2 C py
# 205 -0.952864 9 H s 10 0.780288 1 C s
# 12 0.781590 1 C py 69 -0.772961 3 C px
# 163 -0.772565 6 O s 14 -0.755068 1 C s
#
# Vector 204 Occ=0.000000D+00 E= 4.046489D+00
# MO Center= -1.3D-01, -5.4D-01, 2.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.131225 2 C s 72 -3.478215 3 C s
# 134 -2.444878 5 O s 40 -2.099186 2 C px
# 14 -1.980787 1 C s 10 1.881947 1 C s
# 41 -1.552981 2 C py 39 -1.364442 2 C s
# 135 -1.182370 5 O px 68 1.110502 3 C s
#
# Vector 205 Occ=0.000000D+00 E= 4.079200D+00
# MO Center= 1.8D-01, -7.2D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.874032 3 C s 43 -2.875310 2 C s
# 39 -1.964261 2 C s 10 1.840942 1 C s
# 42 1.677751 2 C pz 11 -1.457419 1 C px
# 109 -1.048511 4 Cl s 184 1.035512 7 H s
# 224 -0.898521 11 H s 138 -0.879690 5 O s
#
# Vector 206 Occ=0.000000D+00 E= 4.102494D+00
# MO Center= 1.3D-01, -5.7D-01, -5.9D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -1.880433 2 C s 14 1.718657 1 C s
# 39 -1.634004 2 C s 72 1.629469 3 C s
# 68 1.392372 3 C s 224 -1.015560 11 H s
# 10 0.946522 1 C s 36 0.919598 2 C px
# 167 -0.873028 6 O s 70 -0.772762 3 C py
#
# Vector 207 Occ=0.000000D+00 E= 4.128027D+00
# MO Center= -4.8D-02, -8.4D-01, -8.0D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.101657 1 C s 10 1.959805 1 C s
# 72 -1.529849 3 C s 184 1.318933 7 H s
# 12 1.165577 1 C py 194 -1.109582 8 H s
# 46 1.019393 2 C pz 204 -1.024320 9 H s
# 68 -0.965972 3 C s 24 -0.855991 1 C dxx
#
# Vector 208 Occ=0.000000D+00 E= 4.163299D+00
# MO Center= 4.4D-01, -4.2D-01, 3.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.841708 3 C s 39 -2.209470 2 C s
# 71 -1.788598 3 C pz 134 1.591420 5 O s
# 163 -1.443659 6 O s 72 -1.389303 3 C s
# 64 -1.337433 3 C s 93 -1.265590 4 Cl s
# 14 1.246627 1 C s 82 -1.129457 3 C dxx
#
# Vector 209 Occ=0.000000D+00 E= 4.198898D+00
# MO Center= 1.8D-01, -5.2D-01, -8.2D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.306124 1 C s 39 -2.539958 2 C s
# 68 2.338364 3 C s 14 1.796561 1 C s
# 204 -1.556200 9 H s 11 -1.547982 1 C px
# 41 -1.428306 2 C py 12 -1.402356 1 C py
# 43 -1.406718 2 C s 163 -1.406933 6 O s
#
# Vector 210 Occ=0.000000D+00 E= 4.202192D+00
# MO Center= 5.1D-02, -7.6D-01, -3.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.259390 1 C s 43 -1.721513 2 C s
# 42 -1.581781 2 C pz 235 1.321312 12 H s
# 39 1.128484 2 C s 13 1.107691 1 C pz
# 46 1.101486 2 C pz 72 -1.101524 3 C s
# 10 -1.091876 1 C s 224 1.014886 11 H s
#
# Vector 211 Occ=0.000000D+00 E= 4.229600D+00
# MO Center= 4.9D-01, -1.9D-01, 5.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.501037 3 C s 68 2.322253 3 C s
# 10 -1.820089 1 C s 14 -1.826047 1 C s
# 39 -1.591538 2 C s 163 1.281261 6 O s
# 109 -1.156642 4 Cl s 134 1.073335 5 O s
# 40 1.067637 2 C px 204 -1.057183 9 H s
#
# Vector 212 Occ=0.000000D+00 E= 4.248874D+00
# MO Center= -1.6D-01, -1.2D+00, -1.4D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.438146 3 C s 14 -1.891500 1 C s
# 245 1.863649 13 H s 163 -1.800848 6 O s
# 12 -1.423625 1 C py 109 -1.419776 4 Cl s
# 235 1.185380 12 H s 41 1.147863 2 C py
# 13 -0.958343 1 C pz 177 0.953107 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.288323D+00
# MO Center= -7.6D-01, -8.0D-01, -5.5D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.078343 2 C s 134 3.260552 5 O s
# 39 -2.364750 2 C s 14 -2.246616 1 C s
# 72 -1.963363 3 C s 40 1.456593 2 C px
# 204 -1.240175 9 H s 235 -1.222196 12 H s
# 151 -1.082585 5 O dyy 93 -1.059276 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.296981D+00
# MO Center= 1.1D-01, -5.8D-02, -6.4D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.503218 2 C s 39 4.846657 2 C s
# 41 3.242530 2 C py 35 -2.384759 2 C s
# 14 -2.050637 1 C s 72 -2.023105 3 C s
# 204 1.966418 9 H s 45 1.842166 2 C py
# 56 -1.809695 2 C dyy 68 -1.732247 3 C s
#
# Vector 215 Occ=0.000000D+00 E= 4.346782D+00
# MO Center= 1.0D-01, -1.1D+00, -3.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.802286 3 C s 14 -2.145389 1 C s
# 68 1.600079 3 C s 184 1.465402 7 H s
# 42 -1.413007 2 C pz 39 1.304279 2 C s
# 38 1.064084 2 C pz 11 -0.986706 1 C px
# 235 -0.970445 12 H s 6 -0.944561 1 C s
#
# Vector 216 Occ=0.000000D+00 E= 4.576388D+00
# MO Center= 1.3D-01, 1.6D+00, 8.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 12.023173 4 Cl s 92 6.367802 4 Cl s
# 119 -4.489483 4 Cl dxx 124 -4.474493 4 Cl dzz
# 122 -4.432825 4 Cl dyy 109 -3.972331 4 Cl s
# 91 -3.696168 4 Cl s 113 -3.149907 4 Cl dxx
# 116 -3.145962 4 Cl dyy 118 -3.155930 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.607962D+00
# MO Center= 5.3D-01, -3.5D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -3.144496 4 Cl s 72 3.012460 3 C s
# 43 2.071966 2 C s 68 2.008370 3 C s
# 92 -1.488991 4 Cl s 205 -1.381847 9 H s
# 215 -1.274861 10 H s 124 1.197084 4 Cl dzz
# 41 -1.161764 2 C py 119 1.128602 4 Cl dxx
#
# Vector 218 Occ=0.000000D+00 E= 4.804556D+00
# MO Center= 6.0D-01, -3.7D-01, 4.8D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.691980 3 C s 14 -2.315515 1 C s
# 43 -1.556321 2 C s 109 -1.549289 4 Cl s
# 38 -1.520007 2 C pz 42 -1.057215 2 C pz
# 67 -0.932682 3 C pz 215 -0.906212 10 H s
# 6 -0.894253 1 C s 9 -0.863579 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.949975D+00
# MO Center= 1.7D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.078689 2 C s 72 -3.318118 3 C s
# 39 -1.691073 2 C s 14 -1.617994 1 C s
# 205 -1.423161 9 H s 37 1.219513 2 C py
# 68 1.182857 3 C s 206 -1.087307 9 H s
# 109 1.054252 4 Cl s 10 1.021398 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036313D+00
# MO Center= 4.8D-01, -2.7D-01, 3.7D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.089005 2 C s 10 -0.931995 1 C s
# 65 0.895677 3 C px 184 0.814619 7 H s
# 224 0.768252 11 H s 43 -0.690184 2 C s
# 7 -0.654991 1 C px 68 -0.633624 3 C s
# 78 0.627704 3 C dxz 217 0.624047 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.088869D+00
# MO Center= 4.6D-01, -1.0D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.947957 2 C s 14 -1.199725 1 C s
# 72 -1.071110 3 C s 134 -0.917668 5 O s
# 161 -0.854987 6 O py 162 0.787357 6 O pz
# 17 -0.761856 1 C pz 45 0.743609 2 C py
# 166 -0.712544 6 O pz 65 -0.698876 3 C px
#
# Vector 222 Occ=0.000000D+00 E= 5.133119D+00
# MO Center= 5.6D-01, -8.7D-01, -8.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 1.130202 8 H s 39 1.102249 2 C s
# 72 1.067732 3 C s 15 0.951029 1 C px
# 10 -0.935485 1 C s 16 -0.908192 1 C py
# 44 -0.909928 2 C px 65 -0.885596 3 C px
# 161 0.846798 6 O py 214 0.817176 10 H s
#
# Vector 223 Occ=0.000000D+00 E= 5.190240D+00
# MO Center= -1.1D+00, -7.2D-01, -5.2D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.784998 1 C s 68 1.541914 3 C s
# 133 -1.544736 5 O pz 46 1.482052 2 C pz
# 129 1.173197 5 O pz 137 1.166169 5 O pz
# 42 -1.052705 2 C pz 109 -0.831722 4 Cl s
# 10 -0.823514 1 C s 45 0.813202 2 C py
#
# Vector 224 Occ=0.000000D+00 E= 5.588070D+00
# MO Center= -1.2D+00, -7.2D-01, 5.0D-02, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.595715 2 C s 131 1.547433 5 O px
# 134 -1.462764 5 O s 35 -1.278659 2 C s
# 53 -1.219602 2 C dxx 72 1.073030 3 C s
# 127 -1.056058 5 O px 10 -0.979051 1 C s
# 36 0.961031 2 C px 132 0.918683 5 O py
#
# Vector 225 Occ=0.000000D+00 E= 5.618445D+00
# MO Center= 2.3D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.012235 1 C s 162 1.293617 6 O pz
# 39 -1.092044 2 C s 161 1.048473 6 O py
# 8 0.926003 1 C py 138 -0.884221 5 O s
# 158 -0.888335 6 O pz 6 -0.808153 1 C s
# 57 0.771287 2 C dyz 25 -0.762790 1 C dxy
#
# Vector 226 Occ=0.000000D+00 E= 5.991603D+00
# MO Center= -6.6D-01, -1.1D+00, -1.0D+00, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.799881 2 C s 72 -2.035130 3 C s
# 39 -1.415372 2 C s 160 -1.367734 6 O px
# 132 -1.251253 5 O py 41 -1.180529 2 C py
# 244 -1.078146 13 H s 204 -1.022657 9 H s
# 234 1.016697 12 H s 151 -0.991357 5 O dyy
#
# Vector 227 Occ=0.000000D+00 E= 6.012690D+00
# MO Center= -7.0D-01, -1.1D+00, -9.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.189515 2 C s 160 -1.378733 6 O px
# 234 -1.347682 12 H s 244 -1.296420 13 H s
# 132 1.276961 5 O py 56 -1.038744 2 C dyy
# 177 0.936050 6 O dxx 14 0.868178 1 C s
# 151 0.835805 5 O dyy 156 0.818005 6 O px
#
# Vector 228 Occ=0.000000D+00 E= 6.918032D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.809637 2 C s 14 -2.066173 1 C s
# 146 1.293465 5 O dyz 10 -1.276923 1 C s
# 172 -1.078326 6 O dxy 72 -0.872373 3 C s
# 173 0.862398 6 O dxz 152 -0.810823 5 O dyz
# 45 0.758148 2 C py 41 0.732699 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.954992D+00
# MO Center= -6.8D-01, -1.2D+00, -9.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.399635 5 O dyz 43 1.217705 2 C s
# 72 -1.177235 3 C s 39 1.106531 2 C s
# 172 1.024408 6 O dxy 152 -0.902703 5 O dyz
# 173 -0.863118 6 O dxz 10 -0.774923 1 C s
# 178 -0.649857 6 O dxy 57 0.546557 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033217D+00
# MO Center= -6.4D-01, -1.2D+00, -9.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.373432 3 C s 144 1.267882 5 O dxz
# 10 -1.219256 1 C s 150 -0.906876 5 O dxz
# 43 -0.679039 2 C s 55 -0.633926 2 C dxz
# 176 0.582428 6 O dzz 134 -0.574534 5 O s
# 174 -0.574940 6 O dyy 172 -0.557140 6 O dxy
#
# Vector 231 Occ=0.000000D+00 E= 7.053955D+00
# MO Center= -4.7D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.141244 1 C s 144 -1.035154 5 O dxz
# 14 1.001044 1 C s 134 -1.005995 5 O s
# 42 -0.810076 2 C pz 150 0.735243 5 O dxz
# 176 0.661470 6 O dzz 174 -0.657324 6 O dyy
# 72 -0.555496 3 C s 173 0.530345 6 O dxz
#
# Vector 232 Occ=0.000000D+00 E= 7.126528D+00
# MO Center= -1.1D+00, -8.9D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.927860 2 C s 134 1.610521 5 O s
# 143 -1.441456 5 O dxy 234 -1.229238 12 H s
# 43 -1.198435 2 C s 136 1.148581 5 O py
# 149 1.103402 5 O dxy 10 -1.080072 1 C s
# 35 -0.951231 2 C s 54 0.868398 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.175638D+00
# MO Center= -3.7D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 -1.899774 6 O s 14 1.738422 1 C s
# 43 -1.579807 2 C s 173 -1.210246 6 O dxz
# 144 -1.110488 5 O dxz 244 0.970418 13 H s
# 179 0.934015 6 O dxz 164 0.878196 6 O px
# 150 0.862569 5 O dxz 175 0.857973 6 O dyz
#
# Vector 234 Occ=0.000000D+00 E= 7.271283D+00
# MO Center= 1.4D-01, -1.6D+00, -2.0D+00, r^2= 7.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.431577 6 O s 43 -1.988767 2 C s
# 175 -1.554829 6 O dyz 181 1.433306 6 O dyz
# 6 -1.288122 1 C s 244 -1.227508 13 H s
# 166 1.139357 6 O pz 14 1.084401 1 C s
# 165 1.060661 6 O py 134 1.027807 5 O s
#
# Vector 235 Occ=0.000000D+00 E= 7.299735D+00
# MO Center= -1.2D+00, -8.6D-01, -2.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.401997 5 O s 43 -2.136094 2 C s
# 135 1.417465 5 O px 40 1.316338 2 C px
# 234 -1.304800 12 H s 35 -1.233503 2 C s
# 153 -1.105167 5 O dzz 143 1.059762 5 O dxy
# 138 0.999674 5 O s 68 -0.954048 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487077D+00
# MO Center= -1.2D+00, -9.1D-01, -3.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.422347 2 C s 234 -1.730503 12 H s
# 138 -1.715656 5 O s 135 -1.440010 5 O px
# 39 1.358181 2 C s 136 1.298414 5 O py
# 40 -1.126039 2 C px 151 1.075859 5 O dyy
# 145 -0.985101 5 O dyy 109 -0.976308 4 Cl s
#
# Vector 237 Occ=0.000000D+00 E= 7.496065D+00
# MO Center= -7.8D-02, -1.5D+00, -1.7D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.311292 2 C s 244 1.901486 13 H s
# 164 1.599427 6 O px 14 -1.389624 1 C s
# 72 -1.349813 3 C s 171 1.031186 6 O dxx
# 177 -1.021854 6 O dxx 45 0.957326 2 C py
# 250 0.939404 13 H px 10 -0.919718 1 C s
#
# Vector 238 Occ=0.000000D+00 E= 8.757008D+00
# MO Center= 4.8D-01, 6.4D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.076440 3 C s 64 6.009455 3 C s
# 76 -3.131079 3 C dxx 79 -3.124314 3 C dyy
# 81 -3.118681 3 C dzz 82 -2.753197 3 C dxx
# 87 -2.735546 3 C dzz 85 -2.685531 3 C dyy
# 10 -2.092277 1 C s 72 1.911074 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.840557D+00
# MO Center= 2.3D-01, -7.3D-01, -2.5D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.691126 2 C s 10 -6.780401 1 C s
# 35 4.061196 2 C s 6 -3.041241 1 C s
# 68 -3.017110 3 C s 56 -2.661913 2 C dyy
# 53 -2.581248 2 C dxx 47 -2.481929 2 C dxx
# 50 -2.488463 2 C dyy 52 -2.442054 2 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.843039D+00
# MO Center= 3.9D-01, -7.1D-01, -6.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.643511 2 C s 10 5.968344 1 C s
# 6 4.775632 1 C s 43 -4.371143 2 C s
# 14 4.294320 1 C s 35 3.367934 2 C s
# 23 -2.526926 1 C dzz 18 -2.496748 1 C dxx
# 21 -2.499356 1 C dyy 24 -2.306330 1 C dxx
#
# Vector 241 Occ=0.000000D+00 E= 1.434173D+01
# MO Center= 1.1D-01, 1.9D+00, 9.2D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.353537 4 Cl s 92 4.869945 4 Cl s
# 90 -3.142703 4 Cl s 113 -2.637087 4 Cl dxx
# 116 -2.644430 4 Cl dyy 118 -2.636772 4 Cl dzz
# 119 -2.111600 4 Cl dxx 124 -2.112208 4 Cl dzz
# 122 -2.078283 4 Cl dyy 109 -1.632147 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776715D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.705001 6 O s 163 6.205838 6 O s
# 43 -5.235057 2 C s 14 5.036464 1 C s
# 174 -3.308025 6 O dyy 176 -3.306003 6 O dzz
# 171 -3.288569 6 O dxx 167 -3.126831 6 O s
# 182 -2.721528 6 O dzz 180 -2.707525 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781763D+01
# MO Center= -1.4D+00, -7.6D-01, 1.3D-02, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.627416 5 O s 134 6.570963 5 O s
# 43 5.766456 2 C s 138 -3.902497 5 O s
# 142 -3.305201 5 O dxx 147 -3.314459 5 O dzz
# 145 -3.297834 5 O dyy 14 -2.960726 1 C s
# 148 -2.796672 5 O dxx 153 -2.776532 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602220D+01
# MO Center= 1.1D-01, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.234042 4 Cl px 94 3.208832 4 Cl px
# 100 -2.311422 4 Cl px 103 1.269971 4 Cl px
# 99 -1.158560 4 Cl pz 96 -1.149528 4 Cl pz
# 102 0.828219 4 Cl pz 106 -0.618494 4 Cl px
# 105 -0.456609 4 Cl pz 196 -0.438914 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.615300D+01
# MO Center= 1.1D-01, 1.9D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.439892 2 C s 99 -3.264541 4 Cl pz
# 96 -3.242899 4 Cl pz 102 2.355241 4 Cl pz
# 72 -2.077974 3 C s 39 -1.904481 2 C s
# 14 -1.777721 1 C s 105 -1.330065 4 Cl pz
# 97 -1.122450 4 Cl px 94 -1.115073 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717840D+01
# MO Center= 1.1D-01, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.530158 4 Cl py 98 3.520101 4 Cl py
# 101 -2.758579 4 Cl py 104 2.021800 4 Cl py
# 39 1.761437 2 C s 68 1.761212 3 C s
# 93 -1.139952 4 Cl s 70 0.900887 3 C py
# 92 0.783712 4 Cl s 134 -0.710405 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504605D+01
# MO Center= 4.2D-01, -3.0D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.682921 3 C s 64 5.187006 3 C s
# 39 4.422876 2 C s 60 -4.222040 3 C s
# 43 -3.460626 2 C s 14 2.981134 1 C s
# 85 -2.871496 3 C dyy 87 -2.718551 3 C dzz
# 82 -2.699776 3 C dxx 79 -2.610229 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550990D+01
# MO Center= 5.0D-01, -6.4D-01, -7.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.345972 1 C s 39 6.798098 2 C s
# 6 4.693756 1 C s 2 -3.869171 1 C s
# 68 -3.618530 3 C s 14 3.560895 1 C s
# 43 -3.134991 2 C s 24 -2.676738 1 C dxx
# 29 -2.670735 1 C dzz 27 -2.487472 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587731D+01
# MO Center= 1.9D-01, -7.2D-01, -1.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.641657 2 C s 10 -7.071777 1 C s
# 68 -3.905384 3 C s 35 3.770108 2 C s
# 31 -3.749981 2 C s 56 -3.014087 2 C dyy
# 53 -2.890677 2 C dxx 58 -2.830875 2 C dzz
# 2 2.423648 1 C s 50 -2.324948 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731133D+01
# MO Center= 9.1D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.952984 6 O s 159 5.150570 6 O s
# 14 4.899876 1 C s 43 -4.587664 2 C s
# 155 -4.185795 6 O s 167 -3.267492 6 O s
# 154 2.611089 6 O s 180 -2.378841 6 O dyy
# 182 -2.386975 6 O dzz 177 -2.359184 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771461D+01
# MO Center= -1.3D+00, -8.2D-01, -1.3D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.387230 2 C s 134 6.484344 5 O s
# 130 5.114679 5 O s 14 -4.299864 1 C s
# 138 -4.256285 5 O s 126 -4.217731 5 O s
# 125 2.618048 5 O s 148 -2.511851 5 O dxx
# 151 -2.468261 5 O dyy 153 -2.474144 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211148D+02
# MO Center= 1.1D-01, 1.9D+00, 9.2D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979114 4 Cl s 90 -1.766600 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201027 4 Cl s
# 92 1.088763 4 Cl s 91 0.776429 4 Cl s
# 113 -0.623639 4 Cl dxx 116 -0.625038 4 Cl dyy
# 118 -0.623568 4 Cl dzz 119 -0.469108 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.02684631 y = 0.11229529 z = 0.04736961
#
# moments of inertia (a.u.)
# ------------------
# 1221.387002945429 -50.342338691542 18.198485282440
# -50.342338691542 723.028425399068 -445.457515342120
# 18.198485282440 -445.457515342120 868.337265673684
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.204702 0.210353 0.210353 -0.216003
# 1 0 1 0 0.116300 -0.384589 -0.384589 0.885477
# 1 0 0 1 0.600921 -0.321960 -0.321960 1.244841
#
# 2 2 0 0 -31.921484 -70.278534 -70.278534 108.635584
# 2 1 1 0 -1.128682 -12.458581 -12.458581 23.788480
# 2 1 0 1 2.880783 4.981990 4.981990 -7.083197
# 2 0 2 0 -36.595374 -192.649793 -192.649793 348.704213
# 2 0 1 1 -3.910452 -114.143046 -114.143046 224.375639
# 2 0 0 2 -34.713608 -164.316857 -164.316857 293.920106
#
# Line search:
# step= 1.00 grad=-2.1D-05 hess= 4.5D-06 energy= -729.302456 mode=downhill
# new step= 2.31 predicted energy= -729.302464
#
# --------
# Step 6
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.65900628 -0.65174576 -1.15693419
# 2 C 6.0000 -0.03514546 -0.82451917 0.19135006
# 3 C 6.0000 0.46919402 0.10055815 1.28554338
# 4 Cl 17.0000 0.09961835 1.85417705 0.92302687
# 5 O 8.0000 -1.44932471 -0.74945710 0.03310061
# 6 O 8.0000 0.20981499 -1.62520701 -2.08603655
# 7 H 1.0000 1.73456173 -0.79613805 -1.04873852
# 8 H 1.0000 0.49028736 0.36107230 -1.53761984
# 9 H 1.0000 0.15818423 -1.84508881 0.53395832
# 10 H 1.0000 1.54675409 0.03431367 1.40472401
# 11 H 1.0000 -0.02858573 -0.10923236 2.22677685
# 12 H 1.0000 -1.68841298 0.17797815 -0.08137087
# 13 H 1.0000 -0.75356338 -1.64159364 -2.03751340
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.5133983955
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.3874153487 0.8518269744 1.2244315206
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 2646.7
# Time prior to 1st pass: 2646.7
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024354515 -1.04D+03 1.04D-04 1.79D-04 2680.2
# d= 0,ls=0.0,diis 2 -729.3024643268 -2.89D-05 1.93D-05 2.63D-06 2713.7
# d= 0,ls=0.0,diis 3 -729.3024646030 -2.76D-07 1.55D-05 1.33D-06 2747.2
# d= 0,ls=0.0,diis 4 -729.3024647462 -1.43D-07 2.31D-06 1.76D-07 2780.7
#
#
# Total DFT energy = -729.302464746154
# One electron energy = -1616.301696673027
# Coulomb energy = 641.862106076319
# Exchange-Corr. energy = -64.376272544914
# Nuclear repulsion energy = 309.513398395468
#
# Numeric. integr. density = 57.999968097513
#
# Total iterative time = 134.0s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015593D+02
# MO Center= 1.0D-01, 1.9D+00, 9.2D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915346D+01
# MO Center= -1.4D+00, -7.5D-01, 3.3D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463243 5 O s
# 134 0.037278 5 O s 43 0.034530 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913408D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463334 6 O s
# 43 -0.038196 2 C s 14 0.034440 1 C s
# 163 0.034540 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025346D+01
# MO Center= 3.9D-01, -3.7D-02, 1.1D+00, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.521517 3 C s 60 0.418231 3 C s
# 30 0.217936 2 C s 31 0.174692 2 C s
# 68 0.058551 3 C s 39 0.035845 2 C s
# 64 0.028999 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025313D+01
# MO Center= 4.0D-02, -6.9D-01, 3.5D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.521623 2 C s 31 0.417937 2 C s
# 59 -0.217970 3 C s 60 -0.174690 3 C s
# 39 0.081640 2 C s 68 -0.036296 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023036D+01
# MO Center= 6.6D-01, -6.5D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453002 1 C s
# 10 0.071368 1 C s 6 0.028616 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473417D+00
# MO Center= 1.0D-01, 1.9D+00, 9.2D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612213 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237650D+00
# MO Center= 9.9D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.184453 4 Cl py 98 0.320290 4 Cl py
# 94 -0.250100 4 Cl px 96 -0.236627 4 Cl pz
# 97 -0.067628 4 Cl px 99 -0.063983 4 Cl pz
# 101 0.050871 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228408D+00
# MO Center= 1.0D-01, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.894419 4 Cl px 96 0.777315 4 Cl pz
# 95 0.344160 4 Cl py 97 0.241781 4 Cl px
# 99 0.210127 4 Cl pz 98 0.093037 4 Cl py
# 100 0.037792 4 Cl px 102 0.032835 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.227982D+00
# MO Center= 1.0D-01, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.928669 4 Cl pz 94 -0.812453 4 Cl px
# 99 0.251037 4 Cl pz 97 -0.219621 4 Cl px
# 102 0.039200 4 Cl pz 100 -0.034299 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.058211D+00
# MO Center= -9.5D-01, -7.5D-01, -2.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.451627 5 O s 134 0.298682 5 O s
# 159 0.196829 6 O s 35 0.159859 2 C s
# 126 -0.152981 5 O s 163 0.127898 6 O s
# 125 -0.099242 5 O s 6 0.090829 1 C s
# 233 0.080220 12 H s 155 -0.066976 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026114D+00
# MO Center= -1.2D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.472119 6 O s 163 0.304279 6 O s
# 130 -0.226631 5 O s 155 -0.158768 6 O s
# 134 -0.151181 5 O s 6 0.125367 1 C s
# 43 -0.102503 2 C s 154 -0.102946 6 O s
# 243 0.083466 13 H s 126 0.076349 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.718116D-01
# MO Center= 1.9D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.555472 4 Cl s 91 -0.311134 4 Cl s
# 64 0.270926 3 C s 93 0.210917 4 Cl s
# 90 -0.172472 4 Cl s 130 -0.101337 5 O s
# 60 -0.094964 3 C s 109 0.094623 4 Cl s
# 35 0.088349 2 C s 89 0.084474 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.753679D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.344830 4 Cl s 35 -0.306491 2 C s
# 6 -0.209986 1 C s 91 -0.191838 4 Cl s
# 64 -0.167757 3 C s 43 0.147750 2 C s
# 93 0.144405 4 Cl s 130 0.135972 5 O s
# 159 0.111240 6 O s 31 0.108408 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.937007D-01
# MO Center= 4.4D-01, -2.6D-01, -7.9D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318561 1 C s 64 -0.291692 3 C s
# 92 0.231664 4 Cl s 91 -0.130210 4 Cl s
# 159 -0.128041 6 O s 93 0.121296 4 Cl s
# 68 -0.112952 3 C s 2 -0.110126 1 C s
# 38 -0.109890 2 C pz 60 0.099856 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.284300D-01
# MO Center= -1.6D-01, -5.1D-01, 1.6D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.251261 2 C s 64 -0.207511 3 C s
# 43 -0.183816 2 C s 6 -0.168214 1 C s
# 92 0.158366 4 Cl s 131 0.141159 5 O px
# 132 -0.128608 5 O py 234 -0.102241 12 H s
# 93 0.099190 4 Cl s 127 0.095915 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.409342D-01
# MO Center= -3.6D-02, -8.6D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.206241 6 O px 156 0.142620 6 O px
# 43 0.136725 2 C s 164 0.133296 6 O px
# 244 -0.129510 13 H s 132 -0.122949 5 O py
# 9 -0.115244 1 C pz 8 -0.111662 1 C py
# 37 -0.110634 2 C py 67 0.107262 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.108462D-01
# MO Center= -1.2D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.172112 5 O px 36 0.158252 2 C px
# 135 -0.132445 5 O px 127 -0.116959 5 O px
# 8 -0.111375 1 C py 32 0.108170 2 C px
# 194 -0.108022 8 H s 132 0.106489 5 O py
# 234 0.106403 12 H s 204 0.101474 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.019888D-01
# MO Center= 1.3D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.201910 3 C px 214 0.161669 10 H s
# 61 0.143504 3 C px 38 -0.128147 2 C pz
# 69 0.122896 3 C px 134 0.121682 5 O s
# 132 -0.120976 5 O py 213 0.120058 10 H s
# 14 -0.116889 1 C s 37 -0.111472 2 C py
#
# Vector 20 Occ=2.000000D+00 E=-4.621304D-01
# MO Center= 2.2D-01, -4.3D-01, -4.7D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.151117 1 C py 104 0.148132 4 Cl py
# 160 -0.137431 6 O px 162 -0.118000 6 O pz
# 7 0.116568 1 C px 194 0.105182 8 H s
# 4 0.104375 1 C py 67 0.097043 3 C pz
# 244 0.097109 13 H s 95 -0.096000 4 Cl py
#
# Vector 21 Occ=2.000000D+00 E=-4.598872D-01
# MO Center= 1.5D-01, -3.6D-01, 3.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.166443 3 C pz 224 0.154627 11 H s
# 65 -0.120261 3 C px 162 0.117144 6 O pz
# 223 0.116741 11 H s 63 0.115828 3 C pz
# 71 0.115041 3 C pz 7 -0.109731 1 C px
# 166 0.097881 6 O pz 38 -0.096410 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.360160D-01
# MO Center= 5.4D-01, -1.9D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.223218 4 Cl py 161 0.171326 6 O py
# 7 -0.156350 1 C px 184 -0.147805 7 H s
# 95 -0.145761 4 Cl py 66 -0.135554 3 C py
# 165 0.135327 6 O py 9 -0.133126 1 C pz
# 93 0.126728 4 Cl s 157 0.116295 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042659D-01
# MO Center= -1.8D-01, -1.1D-01, 2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.271412 4 Cl py 131 0.191903 5 O px
# 95 -0.176145 4 Cl py 135 0.157660 5 O px
# 101 0.131487 4 Cl py 127 0.130523 5 O px
# 107 0.127120 4 Cl py 93 0.117117 4 Cl s
# 161 -0.112684 6 O py 66 -0.105068 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.672771D-01
# MO Center= -2.8D-01, -6.8D-01, -1.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.264337 2 C s 72 -0.207411 3 C s
# 132 0.182293 5 O py 162 -0.168054 6 O pz
# 204 0.163199 9 H s 37 -0.160328 2 C py
# 166 -0.148724 6 O pz 136 0.146616 5 O py
# 134 -0.145033 5 O s 128 0.128134 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.542382D-01
# MO Center= -1.7D-01, -1.1D+00, -1.0D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.182982 6 O px 163 -0.182825 6 O s
# 133 0.175514 5 O pz 137 0.160461 5 O pz
# 162 0.158633 6 O pz 164 -0.140184 6 O px
# 166 0.135735 6 O pz 132 0.133465 5 O py
# 159 -0.129449 6 O s 156 -0.128696 6 O px
#
# Vector 26 Occ=2.000000D+00 E=-3.279892D-01
# MO Center= -3.4D-02, 1.2D+00, 6.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.404938 2 C s 105 0.405432 4 Cl pz
# 108 0.281810 4 Cl pz 96 -0.252482 4 Cl pz
# 103 0.226811 4 Cl px 102 0.191145 4 Cl pz
# 72 -0.186755 3 C s 106 0.159498 4 Cl px
# 104 0.155299 4 Cl py 94 -0.140502 4 Cl px
#
# Vector 27 Occ=2.000000D+00 E=-3.209805D-01
# MO Center= 1.3D-01, 1.3D+00, 6.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.421441 4 Cl px 106 0.291573 4 Cl px
# 105 -0.282294 4 Cl pz 94 -0.261752 4 Cl px
# 100 0.198492 4 Cl px 108 -0.197713 4 Cl pz
# 96 0.175815 4 Cl pz 102 -0.133545 4 Cl pz
# 196 0.113112 8 H s 43 -0.103788 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.146668D-01
# MO Center= -4.8D-01, -4.2D-01, -2.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.300999 5 O pz 137 0.291372 5 O pz
# 103 -0.207640 4 Cl px 129 0.208278 5 O pz
# 72 0.195887 3 C s 43 -0.157394 2 C s
# 161 -0.156715 6 O py 106 -0.146547 4 Cl px
# 165 -0.135873 6 O py 94 0.128422 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.806214D-01
# MO Center= 7.0D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.283536 2 C s 162 0.248688 6 O pz
# 166 0.244252 6 O pz 161 -0.226841 6 O py
# 165 -0.212131 6 O py 14 -0.205119 1 C s
# 158 0.172229 6 O pz 105 0.161286 4 Cl pz
# 157 -0.156286 6 O py 137 -0.140219 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.884021D-02
# MO Center= 2.2D-01, 7.0D-01, 9.7D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.767983 3 C s 109 -2.197739 4 Cl s
# 43 -1.211216 2 C s 74 1.100338 3 C py
# 111 0.878836 4 Cl py 216 -0.764148 10 H s
# 196 0.622008 8 H s 68 0.555860 3 C s
# 45 -0.528860 2 C py 226 -0.471471 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.583929D-02
# MO Center= 2.9D-01, -2.2D-01, 7.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.287163 1 C s 72 3.232957 3 C s
# 43 -1.498037 2 C s 226 -1.194192 11 H s
# 206 -0.949318 9 H s 216 -0.928072 10 H s
# 45 -0.798224 2 C py 196 -0.689859 8 H s
# 186 -0.542240 7 H s 236 -0.490583 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 6.895860D-03
# MO Center= -3.8D-01, -3.3D-02, -5.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.616756 10 H s 72 1.201974 3 C s
# 109 -1.086192 4 Cl s 73 -1.060937 3 C px
# 246 -0.972788 13 H s 46 -0.964578 2 C pz
# 236 -0.904945 12 H s 186 0.641363 7 H s
# 111 0.618055 4 Cl py 14 -0.579454 1 C s
#
# Vector 33 Occ=0.000000D+00 E= 1.148778D-02
# MO Center= 3.6D-01, -5.9D-01, 4.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.783097 1 C s 226 2.566600 11 H s
# 43 -2.278521 2 C s 186 -1.749551 7 H s
# 72 -1.298809 3 C s 206 -1.302438 9 H s
# 45 -1.251044 2 C py 73 1.039111 3 C px
# 236 0.820289 12 H s 75 -0.762184 3 C pz
#
# Vector 34 Occ=0.000000D+00 E= 1.330343D-02
# MO Center= 4.6D-01, -1.2D+00, 2.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.805762 9 H s 45 2.213389 2 C py
# 43 -2.130109 2 C s 216 -1.349030 10 H s
# 186 -1.130796 7 H s 14 1.115603 1 C s
# 196 -1.020860 8 H s 226 0.805872 11 H s
# 73 0.800347 3 C px 205 0.756236 9 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.528209D-02
# MO Center= 2.8D-01, 5.2D-01, -2.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.502245 1 C s 43 -7.795943 2 C s
# 196 -4.058344 8 H s 226 -3.426468 11 H s
# 216 3.043954 10 H s 45 -1.927362 2 C py
# 73 -1.872623 3 C px 72 1.817056 3 C s
# 236 1.596473 12 H s 15 -1.350249 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.782077D-02
# MO Center= 6.3D-01, -3.7D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.531955 2 C s 72 -11.627875 3 C s
# 216 3.188878 10 H s 186 -2.842225 7 H s
# 75 2.609625 3 C pz 45 2.152401 2 C py
# 246 1.740637 13 H s 15 1.599513 1 C px
# 14 -1.382325 1 C s 109 1.313674 4 Cl s
#
# Vector 37 Occ=0.000000D+00 E= 4.762751D-02
# MO Center= 7.9D-01, -1.4D-01, -3.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.947625 9 H s 186 3.886706 7 H s
# 196 -3.475493 8 H s 43 3.147918 2 C s
# 226 3.138855 11 H s 45 -2.775468 2 C py
# 14 -2.229327 1 C s 75 -1.555042 3 C pz
# 16 1.424381 1 C py 17 -1.330482 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.376874D-02
# MO Center= 5.4D-01, -3.3D-01, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.440053 3 C s 43 -8.724876 2 C s
# 44 -2.705804 2 C px 75 -2.514385 3 C pz
# 186 -2.336974 7 H s 15 2.050173 1 C px
# 109 -2.008338 4 Cl s 45 -1.872078 2 C py
# 196 1.730169 8 H s 73 -1.497678 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.081584D-02
# MO Center= 2.0D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.404058 3 C s 109 -4.360526 4 Cl s
# 43 -3.036225 2 C s 111 2.390175 4 Cl py
# 74 2.281711 3 C py 44 1.429493 2 C px
# 226 -1.420040 11 H s 73 -1.411554 3 C px
# 196 -1.367010 8 H s 206 1.190715 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.056822D-02
# MO Center= 2.6D-01, -3.1D-01, 5.3D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.032030 2 C s 14 -8.886114 1 C s
# 72 -7.217119 3 C s 45 5.228532 2 C py
# 206 3.533731 9 H s 75 2.734730 3 C pz
# 17 -2.593785 1 C pz 138 -2.591354 5 O s
# 73 2.285780 3 C px 15 2.015841 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.034114D-02
# MO Center= -1.2D-01, 3.7D-01, -9.2D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.230505 1 C s 43 -4.418434 2 C s
# 15 -3.481538 1 C px 17 3.277915 1 C pz
# 167 -2.325128 6 O s 46 2.295197 2 C pz
# 72 -1.823555 3 C s 206 -1.794241 9 H s
# 138 -1.662545 5 O s 75 1.543965 3 C pz
#
# Vector 42 Occ=0.000000D+00 E= 9.537641D-02
# MO Center= -1.5D-01, -4.3D-01, -7.5D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.601607 2 C s 14 -8.872408 1 C s
# 72 -8.330504 3 C s 75 4.303576 3 C pz
# 16 2.884053 1 C py 167 2.412951 6 O s
# 186 2.388954 7 H s 216 -2.259084 10 H s
# 44 2.131041 2 C px 246 2.052427 13 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.000884D-01
# MO Center= 2.9D-01, -3.6D-01, 4.5D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.821415 1 C s 186 4.471456 7 H s
# 206 -4.447308 9 H s 43 3.223373 2 C s
# 216 -2.989913 10 H s 72 -2.741582 3 C s
# 109 2.638200 4 Cl s 75 2.570129 3 C pz
# 15 -2.473741 1 C px 17 2.406079 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089348D-01
# MO Center= 9.1D-01, -2.9D-01, 7.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.385565 3 C s 43 4.320678 2 C s
# 206 -3.543404 9 H s 45 -3.400316 2 C py
# 186 -2.940581 7 H s 15 2.743472 1 C px
# 14 -2.280422 1 C s 226 -2.124181 11 H s
# 216 -2.044244 10 H s 46 -1.684675 2 C pz
#
# Vector 45 Occ=0.000000D+00 E= 1.119556D-01
# MO Center= -7.0D-01, 1.1D+00, 2.6D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.803611 3 C s 43 7.380801 2 C s
# 44 2.882943 2 C px 236 2.753856 12 H s
# 14 -2.321739 1 C s 110 1.836979 4 Cl px
# 206 -1.744964 9 H s 112 1.555162 4 Cl pz
# 109 1.117740 4 Cl s 73 -0.802635 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.165097D-01
# MO Center= 8.0D-01, 2.1D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.733431 3 C s 43 -6.988847 2 C s
# 16 -3.605428 1 C py 14 3.510665 1 C s
# 216 -3.041050 10 H s 196 2.920399 8 H s
# 109 -2.823008 4 Cl s 186 -2.647647 7 H s
# 236 1.629325 12 H s 138 1.496772 5 O s
#
# Vector 47 Occ=0.000000D+00 E= 1.194667D-01
# MO Center= 1.6D-02, -1.1D+00, -9.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.525732 2 C s 72 -17.570209 3 C s
# 46 9.554476 2 C pz 45 7.267322 2 C py
# 73 5.378683 3 C px 74 5.246511 3 C py
# 216 -4.082020 10 H s 14 -3.327879 1 C s
# 109 -2.245425 4 Cl s 167 2.207323 6 O s
#
# Vector 48 Occ=0.000000D+00 E= 1.261760D-01
# MO Center= 9.7D-01, -3.7D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -5.730249 3 C s 226 5.714792 11 H s
# 73 5.638396 3 C px 14 5.543310 1 C s
# 216 -4.918497 10 H s 186 -4.139109 7 H s
# 43 -3.909394 2 C s 45 3.699998 2 C py
# 206 3.391686 9 H s 44 -3.238759 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.279675D-01
# MO Center= 2.5D-01, 1.0D-01, 1.5D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 4.818643 9 H s 45 4.614412 2 C py
# 196 -4.416482 8 H s 46 -4.365705 2 C pz
# 74 -3.563575 3 C py 109 3.518398 4 Cl s
# 226 -3.346390 11 H s 186 -3.182694 7 H s
# 73 -3.079398 3 C px 15 3.036706 1 C px
#
# Vector 50 Occ=0.000000D+00 E= 1.385084D-01
# MO Center= 3.1D-02, 5.2D-01, -8.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 34.406557 1 C s 43 -23.441380 2 C s
# 46 9.953518 2 C pz 196 -8.457186 8 H s
# 15 -5.346209 1 C px 45 -3.612081 2 C py
# 74 3.167385 3 C py 167 -3.109220 6 O s
# 17 2.455492 1 C pz 236 2.297496 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441247D-01
# MO Center= 3.8D-01, -7.4D-01, 8.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.607262 2 C s 72 -31.657920 3 C s
# 206 -7.549915 9 H s 109 7.475416 4 Cl s
# 14 -5.402789 1 C s 226 4.711917 11 H s
# 44 4.512662 2 C px 196 -3.788632 8 H s
# 46 3.346452 2 C pz 17 -3.211586 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.495901D-01
# MO Center= 8.2D-01, -6.2D-01, 3.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.290839 3 C s 14 -15.378133 1 C s
# 43 -8.083844 2 C s 186 7.593182 7 H s
# 45 -7.542679 2 C py 75 -6.803920 3 C pz
# 46 -6.692899 2 C pz 216 -5.920473 10 H s
# 17 -5.837748 1 C pz 226 5.813904 11 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.649852D-01
# MO Center= 1.2D-01, -3.7D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -20.401244 2 C s 14 19.079032 1 C s
# 72 -8.123598 3 C s 46 7.705910 2 C pz
# 109 7.215957 4 Cl s 17 5.464017 1 C pz
# 138 4.147836 5 O s 45 -3.952093 2 C py
# 75 3.344881 3 C pz 226 -2.943225 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.742420D-01
# MO Center= 2.9D-01, -1.1D-01, -3.9D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 41.577237 2 C s 14 -20.144228 1 C s
# 72 -12.679080 3 C s 44 6.011702 2 C px
# 75 5.591578 3 C pz 74 5.247583 3 C py
# 17 -4.624276 1 C pz 196 -4.441455 8 H s
# 109 -4.059712 4 Cl s 39 3.577463 2 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.772578D-01
# MO Center= 5.0D-01, -1.6D-01, 3.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.433286 2 C s 109 -14.994087 4 Cl s
# 14 -13.432804 1 C s 74 8.253495 3 C py
# 44 7.280770 2 C px 72 5.597559 3 C s
# 17 -5.223976 1 C pz 196 -5.210644 8 H s
# 111 4.619288 4 Cl py 16 4.514854 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.843746D-01
# MO Center= 3.3D-02, -9.7D-01, -8.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.462152 2 C s 14 -17.128181 1 C s
# 72 -13.709497 3 C s 45 8.303275 2 C py
# 15 4.939616 1 C px 186 -4.898028 7 H s
# 17 -4.124900 1 C pz 206 3.670956 9 H s
# 196 3.393855 8 H s 16 -2.453022 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.012219D-01
# MO Center= -1.3D-01, -4.5D-01, -3.7D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 24.189915 2 C s 72 -18.220914 3 C s
# 14 -6.467827 1 C s 73 4.741462 3 C px
# 46 4.526019 2 C pz 75 4.373205 3 C pz
# 45 4.107801 2 C py 216 -3.271036 10 H s
# 74 3.224432 3 C py 196 2.934865 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.179925D-01
# MO Center= 1.5D-01, -5.0D-01, -2.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.655375 2 C s 72 -19.566131 3 C s
# 74 7.271501 3 C py 109 -6.509385 4 Cl s
# 45 6.300770 2 C py 46 4.761485 2 C pz
# 75 4.617340 3 C pz 44 3.732499 2 C px
# 10 3.585292 1 C s 73 2.969721 3 C px
#
# Vector 59 Occ=0.000000D+00 E= 2.245799D-01
# MO Center= -3.4D-01, -2.7D-01, -2.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.619921 2 C s 14 -22.745058 1 C s
# 72 -18.953946 3 C s 109 6.908025 4 Cl s
# 39 -5.407407 2 C s 46 -4.996616 2 C pz
# 45 4.784431 2 C py 17 -4.357457 1 C pz
# 15 3.716657 1 C px 75 3.365272 3 C pz
#
# Vector 60 Occ=0.000000D+00 E= 2.288057D-01
# MO Center= -2.2D-01, -6.5D-01, -5.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.440817 1 C s 43 -18.306716 2 C s
# 46 8.399210 2 C pz 72 -5.775244 3 C s
# 17 5.724105 1 C pz 109 -4.437115 4 Cl s
# 45 3.080057 2 C py 74 2.579941 3 C py
# 93 2.551141 4 Cl s 75 2.442983 3 C pz
#
# Vector 61 Occ=0.000000D+00 E= 2.388766D-01
# MO Center= 5.8D-02, -7.2D-01, -6.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.858832 3 C s 43 15.390744 2 C s
# 14 -8.900013 1 C s 46 5.943858 2 C pz
# 10 -5.805979 1 C s 73 5.598742 3 C px
# 226 4.678307 11 H s 39 4.636946 2 C s
# 109 3.184738 4 Cl s 74 3.065334 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.488278D-01
# MO Center= 1.9D-01, -3.0D-01, -3.4D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.675757 1 C s 43 -23.653218 2 C s
# 72 9.051633 3 C s 68 6.073626 3 C s
# 45 -5.396780 2 C py 17 4.295490 1 C pz
# 39 -4.136951 2 C s 15 -3.719150 1 C px
# 46 3.404697 2 C pz 109 3.081051 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 2.561870D-01
# MO Center= -2.0D-01, -7.3D-01, -7.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.906643 3 C s 43 -17.047013 2 C s
# 109 -6.856514 4 Cl s 75 -5.513851 3 C pz
# 45 -4.491842 2 C py 44 -3.324891 2 C px
# 138 2.158155 5 O s 215 -2.160733 10 H s
# 15 2.129856 1 C px 195 2.096110 8 H s
#
# Vector 64 Occ=0.000000D+00 E= 2.671008D-01
# MO Center= 1.7D-02, -9.5D-01, 4.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.166258 3 C s 14 -17.237425 1 C s
# 109 -7.383926 4 Cl s 206 7.079899 9 H s
# 46 -7.034677 2 C pz 45 6.757967 2 C py
# 205 4.329468 9 H s 216 -4.022550 10 H s
# 44 -3.829561 2 C px 75 -3.818966 3 C pz
#
# Vector 65 Occ=0.000000D+00 E= 2.696854D-01
# MO Center= -1.8D-03, -2.9D-01, -7.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 29.521184 3 C s 14 -24.645310 1 C s
# 109 -8.941159 4 Cl s 46 -6.363888 2 C pz
# 75 -5.358091 3 C pz 17 -5.178042 1 C pz
# 195 4.385541 8 H s 215 -3.087058 10 H s
# 43 -2.983087 2 C s 196 2.888021 8 H s
#
# Vector 66 Occ=0.000000D+00 E= 2.905603D-01
# MO Center= 2.3D-01, -7.5D-01, -9.2D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.126402 3 C s 43 -25.921213 2 C s
# 109 -13.631780 4 Cl s 45 -5.777565 2 C py
# 15 -5.110129 1 C px 73 -4.665250 3 C px
# 75 -4.616024 3 C pz 225 -3.686418 11 H s
# 186 3.611009 7 H s 74 3.507953 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.015175D-01
# MO Center= 2.5D-01, -1.2D+00, -1.6D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.049333 2 C s 14 -12.734998 1 C s
# 72 -9.032026 3 C s 17 -7.627001 1 C pz
# 44 6.787277 2 C px 196 -5.384532 8 H s
# 74 5.161746 3 C py 186 4.895731 7 H s
# 46 4.118598 2 C pz 15 -3.972944 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154374D-01
# MO Center= 6.6D-03, -7.6D-01, -4.2D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.864306 3 C s 109 -11.183571 4 Cl s
# 43 9.817901 2 C s 45 6.494488 2 C py
# 46 -5.289809 2 C pz 14 -5.100573 1 C s
# 206 4.535341 9 H s 215 -3.611668 10 H s
# 44 3.518984 2 C px 185 -3.378196 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.469309D-01
# MO Center= -2.4D-01, -1.6D+00, -4.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.365326 1 C s 43 -16.912153 2 C s
# 45 9.774669 2 C py 46 8.067369 2 C pz
# 206 7.076174 9 H s 186 -4.973604 7 H s
# 72 -4.801864 3 C s 140 -4.633270 5 O py
# 235 4.245313 12 H s 16 -4.221325 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.490085D-01
# MO Center= -4.2D-01, -9.7D-01, -3.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.245177 2 C s 138 -9.441165 5 O s
# 186 -5.248541 7 H s 167 -5.037677 6 O s
# 109 -4.616601 4 Cl s 72 4.520468 3 C s
# 15 4.294755 1 C px 39 4.023488 2 C s
# 16 -3.821919 1 C py 44 -3.293850 2 C px
#
# Vector 71 Occ=0.000000D+00 E= 3.537014D-01
# MO Center= -4.6D-01, -8.4D-01, -9.7D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 23.020799 2 C s 72 -11.981640 3 C s
# 167 11.407637 6 O s 14 -8.339057 1 C s
# 245 -6.769650 13 H s 15 5.069881 1 C px
# 46 4.754129 2 C pz 138 4.654977 5 O s
# 235 -4.370800 12 H s 45 4.230337 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 3.728881D-01
# MO Center= -9.0D-02, -4.1D-01, -2.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.707877 2 C s 14 -20.022616 1 C s
# 138 -11.916954 5 O s 45 8.801039 2 C py
# 167 7.012580 6 O s 72 -5.477227 3 C s
# 109 -4.916117 4 Cl s 206 4.905689 9 H s
# 73 -4.450715 3 C px 235 4.234702 12 H s
#
# Vector 73 Occ=0.000000D+00 E= 3.822175D-01
# MO Center= 1.8D-01, 1.2D+00, 5.4D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.085631 3 C s 39 -8.881045 2 C s
# 14 -7.790267 1 C s 46 -4.741592 2 C pz
# 43 4.033140 2 C s 44 -2.727293 2 C px
# 35 2.644907 2 C s 109 -2.541598 4 Cl s
# 45 2.503190 2 C py 196 2.394327 8 H s
#
# Vector 74 Occ=0.000000D+00 E= 3.975793D-01
# MO Center= 5.9D-02, 4.6D-01, -1.1D-02, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.886983 1 C s 138 -5.998365 5 O s
# 39 5.228331 2 C s 72 5.037521 3 C s
# 109 -4.403201 4 Cl s 196 -3.665450 8 H s
# 15 -3.358744 1 C px 68 -2.977652 3 C s
# 46 2.770900 2 C pz 195 -2.470201 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081075D-01
# MO Center= 1.2D-01, 6.6D-01, 4.0D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.107072 1 C s 43 -10.968112 2 C s
# 45 -8.816941 2 C py 196 -5.781758 8 H s
# 73 -5.149435 3 C px 206 -4.960231 9 H s
# 15 -4.759767 1 C px 39 4.682706 2 C s
# 10 4.255554 1 C s 16 4.071835 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.255544D-01
# MO Center= 1.1D-01, 5.9D-01, 4.6D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.581016 2 C s 109 -7.349091 4 Cl s
# 72 5.172171 3 C s 14 -4.532191 1 C s
# 68 4.333053 3 C s 138 -3.523958 5 O s
# 74 3.323366 3 C py 45 2.939163 2 C py
# 215 -2.730065 10 H s 44 2.028596 2 C px
#
# Vector 77 Occ=0.000000D+00 E= 4.373185D-01
# MO Center= 1.7D-01, 5.7D-01, 5.5D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.455018 2 C s 68 -6.791972 3 C s
# 43 -5.857861 2 C s 10 -4.432758 1 C s
# 72 4.123747 3 C s 235 -2.873625 12 H s
# 75 -2.824978 3 C pz 46 -2.699372 2 C pz
# 138 2.491834 5 O s 74 -2.198951 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.527976D-01
# MO Center= 2.0D-01, 1.0D+00, 7.6D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.508157 1 C s 72 -10.493860 3 C s
# 43 -9.485954 2 C s 109 7.989114 4 Cl s
# 68 -4.652504 3 C s 45 -3.269040 2 C py
# 10 2.751423 1 C s 138 2.736893 5 O s
# 167 -2.716382 6 O s 46 2.462426 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.627775D-01
# MO Center= -1.2D-01, 8.2D-01, -1.4D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.421261 3 C s 68 5.981581 3 C s
# 43 -4.868256 2 C s 39 -4.429916 2 C s
# 138 3.631793 5 O s 235 -3.355615 12 H s
# 109 -2.752575 4 Cl s 185 1.644659 7 H s
# 64 -1.613944 3 C s 108 -1.547010 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.658449D-01
# MO Center= -1.1D-01, 1.2D+00, 8.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.233160 2 C s 72 -8.353387 3 C s
# 68 -3.588651 3 C s 14 -3.307241 1 C s
# 39 -3.185521 2 C s 75 3.014289 3 C pz
# 10 2.803585 1 C s 216 2.570167 10 H s
# 226 -2.552675 11 H s 73 -2.525750 3 C px
#
# Vector 81 Occ=0.000000D+00 E= 4.756993D-01
# MO Center= 2.9D-01, -4.9D-01, -2.4D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.741985 1 C s 43 -14.017902 2 C s
# 10 12.329416 1 C s 167 -8.074460 6 O s
# 39 -5.350712 2 C s 196 -4.498338 8 H s
# 68 -4.457966 3 C s 6 -3.696190 1 C s
# 45 -3.344203 2 C py 195 -2.999563 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.980500D-01
# MO Center= 5.0D-01, 5.6D-01, 4.6D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.786844 2 C s 72 -13.289000 3 C s
# 14 -12.370000 1 C s 68 -6.360268 3 C s
# 109 4.722682 4 Cl s 17 -3.951373 1 C pz
# 10 -3.908718 1 C s 45 3.911710 2 C py
# 226 3.614555 11 H s 73 3.418730 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.083692D-01
# MO Center= 4.5D-01, -3.8D-01, 3.8D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.472379 3 C s 43 -17.919544 2 C s
# 39 5.346636 2 C s 68 -4.810484 3 C s
# 45 -4.361919 2 C py 46 -3.137939 2 C pz
# 42 2.729014 2 C pz 109 -2.302451 4 Cl s
# 11 -2.224801 1 C px 14 2.217602 1 C s
#
# Vector 84 Occ=0.000000D+00 E= 5.212443D-01
# MO Center= 5.8D-01, -1.7D-01, 3.8D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.341947 2 C s 14 -16.808901 1 C s
# 72 -13.860917 3 C s 10 -11.791776 1 C s
# 68 -6.151729 3 C s 45 5.381526 2 C py
# 39 4.284535 2 C s 138 -3.738721 5 O s
# 74 3.541184 3 C py 167 3.511235 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.259974D-01
# MO Center= -3.3D-02, -3.3D-01, 3.9D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.488876 2 C s 72 -7.708217 3 C s
# 10 -7.669546 1 C s 14 -5.408015 1 C s
# 235 -4.243948 12 H s 138 3.529804 5 O s
# 45 3.399890 2 C py 225 -2.997943 11 H s
# 206 2.291129 9 H s 93 -2.222922 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.388997D-01
# MO Center= 3.6D-01, -4.1D-01, -2.0D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.911428 1 C s 93 3.964370 4 Cl s
# 245 -3.822380 13 H s 68 3.744193 3 C s
# 39 3.477301 2 C s 72 -3.002209 3 C s
# 10 -2.984757 1 C s 216 2.953585 10 H s
# 43 -1.995172 2 C s 185 1.990848 7 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.473322D-01
# MO Center= 2.5D-01, -2.2D-01, -1.5D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.266936 2 C s 72 -13.066881 3 C s
# 14 -12.222901 1 C s 39 7.346840 2 C s
# 45 6.151748 2 C py 109 -4.210778 4 Cl s
# 68 -3.453447 3 C s 138 -3.001782 5 O s
# 15 2.911159 1 C px 74 2.844880 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.538037D-01
# MO Center= 8.2D-02, -3.8D-01, 2.1D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.492871 2 C s 14 -8.566171 1 C s
# 39 -8.470006 2 C s 109 -6.920362 4 Cl s
# 10 6.849192 1 C s 138 -3.979819 5 O s
# 45 3.767453 2 C py 42 3.417097 2 C pz
# 68 3.214555 3 C s 72 3.180353 3 C s
#
# Vector 89 Occ=0.000000D+00 E= 5.768355D-01
# MO Center= 1.2D-01, 5.1D-02, 2.0D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.007822 3 C s 68 10.186601 3 C s
# 109 -8.287006 4 Cl s 10 -7.481376 1 C s
# 43 -5.410079 2 C s 225 -4.107245 11 H s
# 215 -3.948540 10 H s 235 3.631464 12 H s
# 45 -3.419148 2 C py 75 -3.378524 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.818954D-01
# MO Center= 4.7D-01, -4.1D-01, -3.0D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -10.055688 3 C s 43 9.728702 2 C s
# 39 -6.666917 2 C s 14 -6.147116 1 C s
# 13 4.441961 1 C pz 45 3.494626 2 C py
# 93 3.315662 4 Cl s 15 3.011626 1 C px
# 40 -2.853447 2 C px 225 2.572145 11 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.913030D-01
# MO Center= 6.9D-02, -2.7D-01, 6.2D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -10.676609 3 C s 43 -10.414293 2 C s
# 14 10.114500 1 C s 68 -8.598220 3 C s
# 45 -7.731327 2 C py 39 6.791448 2 C s
# 93 5.606961 4 Cl s 215 5.333795 10 H s
# 46 4.873725 2 C pz 109 4.001892 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.022253D-01
# MO Center= 5.2D-01, -6.4D-01, 4.8D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.606839 1 C s 10 11.465380 1 C s
# 43 -6.758096 2 C s 72 5.620231 3 C s
# 39 -4.934944 2 C s 185 -4.023493 7 H s
# 225 -3.983750 11 H s 138 -3.746338 5 O s
# 245 -3.251655 13 H s 69 -2.769145 3 C px
#
# Vector 93 Occ=0.000000D+00 E= 6.189534D-01
# MO Center= 4.1D-02, -4.5D-01, 1.2D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.746185 2 C s 72 -11.541672 3 C s
# 39 10.943966 2 C s 14 -9.838160 1 C s
# 205 -6.387429 9 H s 93 -4.073849 4 Cl s
# 206 -4.030734 9 H s 109 3.857158 4 Cl s
# 235 -3.148743 12 H s 10 -3.129103 1 C s
#
# Vector 94 Occ=0.000000D+00 E= 6.280131D-01
# MO Center= 3.5D-01, -1.1D-01, -1.5D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.233796 1 C s 43 -10.265814 2 C s
# 68 6.946356 3 C s 46 6.127230 2 C pz
# 93 5.222685 4 Cl s 17 4.199186 1 C pz
# 72 -4.159009 3 C s 109 -3.987645 4 Cl s
# 42 -3.641276 2 C pz 74 3.266139 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.464538D-01
# MO Center= 3.1D-01, -5.5D-01, -2.7D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.219612 3 C s 43 17.796868 2 C s
# 109 6.339825 4 Cl s 14 -5.950689 1 C s
# 215 3.790242 10 H s 75 3.608903 3 C pz
# 39 -3.574498 2 C s 44 3.369861 2 C px
# 11 -2.836298 1 C px 138 -2.806443 5 O s
#
# Vector 96 Occ=0.000000D+00 E= 6.517316D-01
# MO Center= 2.1D-01, 5.0D-02, -4.1D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.903164 1 C s 39 5.495777 2 C s
# 10 5.097610 1 C s 195 -4.888204 8 H s
# 167 -4.416438 6 O s 43 3.605831 2 C s
# 68 -2.947241 3 C s 205 -2.776763 9 H s
# 138 -2.236361 5 O s 93 2.152915 4 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 6.731760D-01
# MO Center= 1.8D-01, -9.2D-04, 1.8D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.445819 1 C s 39 13.964835 2 C s
# 43 -12.945979 2 C s 72 -10.404058 3 C s
# 109 8.615240 4 Cl s 93 -4.784027 4 Cl s
# 17 4.108832 1 C pz 74 -3.978612 3 C py
# 138 -3.657693 5 O s 44 -3.495725 2 C px
#
# Vector 98 Occ=0.000000D+00 E= 6.891897D-01
# MO Center= 7.3D-02, -5.3D-01, -3.4D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 14.022374 1 C s 167 -9.096264 6 O s
# 68 7.207007 3 C s 138 -6.380683 5 O s
# 43 4.165181 2 C s 6 -4.082467 1 C s
# 72 4.095816 3 C s 40 -3.948439 2 C px
# 245 3.798966 13 H s 45 -3.387685 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.030690D-01
# MO Center= 1.7D-02, -3.8D-01, 5.1D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.943551 3 C s 43 -17.960347 2 C s
# 39 16.185534 2 C s 68 -9.149216 3 C s
# 138 -4.807825 5 O s 46 -4.521634 2 C pz
# 109 -4.520759 4 Cl s 35 -4.336007 2 C s
# 75 -3.958983 3 C pz 14 -3.910896 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 7.264636D-01
# MO Center= -6.9D-02, -7.4D-01, -6.6D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.404698 2 C s 14 -7.893029 1 C s
# 10 6.348077 1 C s 72 -5.378821 3 C s
# 17 -2.746512 1 C pz 45 2.719235 2 C py
# 39 -2.689647 2 C s 46 -2.333036 2 C pz
# 163 -2.269952 6 O s 235 -2.191411 12 H s
#
# Vector 101 Occ=0.000000D+00 E= 7.486744D-01
# MO Center= 6.6D-03, 1.1D-01, 6.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -7.296892 2 C s 138 -6.867799 5 O s
# 39 6.769523 2 C s 14 6.707775 1 C s
# 10 4.964905 1 C s 72 4.385454 3 C s
# 167 -4.181151 6 O s 68 3.067172 3 C s
# 235 3.023626 12 H s 69 -2.529173 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.141895D-01
# MO Center= -4.0D-01, -1.5D-01, 1.1D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -11.099598 2 C s 10 10.287090 1 C s
# 68 6.229228 3 C s 14 5.743336 1 C s
# 43 -4.529483 2 C s 72 -4.505052 3 C s
# 167 -2.977735 6 O s 6 -2.925077 1 C s
# 35 2.221125 2 C s 109 2.121949 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.393233D-01
# MO Center= 2.7D-02, 5.5D-01, 5.0D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.140206 3 C s 93 7.562405 4 Cl s
# 43 -6.746653 2 C s 68 -4.936384 3 C s
# 138 4.289515 5 O s 45 -3.703663 2 C py
# 92 -2.913064 4 Cl s 41 -2.712991 2 C py
# 167 -2.384677 6 O s 40 2.221945 2 C px
#
# Vector 104 Occ=0.000000D+00 E= 8.520011D-01
# MO Center= 2.6D-01, -3.9D-01, -3.0D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.802129 2 C s 10 -10.120742 1 C s
# 93 -4.789702 4 Cl s 35 -3.334689 2 C s
# 72 -2.656149 3 C s 13 -2.576764 1 C pz
# 6 2.412909 1 C s 68 1.924877 3 C s
# 56 -1.902499 2 C dyy 53 -1.793289 2 C dxx
#
# Vector 105 Occ=0.000000D+00 E= 8.598799D-01
# MO Center= 2.8D-02, 9.9D-02, 2.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.704486 3 C s 39 -6.344940 2 C s
# 14 4.342707 1 C s 45 -4.024891 2 C py
# 43 -3.949915 2 C s 64 -3.215610 3 C s
# 41 -3.046578 2 C py 167 -2.862951 6 O s
# 71 -2.302732 3 C pz 206 -2.212457 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.029173D-01
# MO Center= 1.0D-01, -7.3D-01, -3.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.817178 1 C s 43 -6.504109 2 C s
# 39 -5.696945 2 C s 72 5.471462 3 C s
# 14 4.019396 1 C s 42 3.809799 2 C pz
# 45 -3.366757 2 C py 6 -3.286444 1 C s
# 167 -3.195162 6 O s 13 2.806612 1 C pz
#
# Vector 107 Occ=0.000000D+00 E= 9.186063D-01
# MO Center= -9.8D-02, -3.9D-01, 1.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.482025 2 C s 68 -6.361019 3 C s
# 138 -4.948045 5 O s 10 -4.044591 1 C s
# 93 4.012400 4 Cl s 45 3.815758 2 C py
# 134 2.861331 5 O s 43 2.819322 2 C s
# 41 2.732860 2 C py 109 -2.673295 4 Cl s
#
# Vector 108 Occ=0.000000D+00 E= 9.360254D-01
# MO Center= 3.0D-01, -4.9D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.045564 2 C s 72 -5.079488 3 C s
# 14 -4.409623 1 C s 93 2.565523 4 Cl s
# 40 -2.509264 2 C px 167 2.463850 6 O s
# 134 -2.248294 5 O s 11 1.990285 1 C px
# 13 1.830376 1 C pz 71 1.727312 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.872996D-01
# MO Center= -2.2D-01, -8.7D-01, -6.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.289033 2 C s 72 6.092255 3 C s
# 109 -4.385010 4 Cl s 42 -3.166429 2 C pz
# 138 -2.949679 5 O s 10 -2.817621 1 C s
# 13 -2.802326 1 C pz 41 2.664130 2 C py
# 167 -2.581132 6 O s 164 -2.394322 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.001883D+00
# MO Center= 3.0D-01, -4.7D-01, -9.8D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.774274 3 C s 10 4.878908 1 C s
# 68 -3.784769 3 C s 12 -3.559735 1 C py
# 134 -3.539317 5 O s 43 -3.069495 2 C s
# 69 2.770904 3 C px 14 2.674536 1 C s
# 167 -2.673051 6 O s 40 -2.228110 2 C px
#
# Vector 111 Occ=0.000000D+00 E= 1.026757D+00
# MO Center= -2.1D-01, -5.0D-01, -5.4D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.010445 2 C s 138 -6.128299 5 O s
# 14 -3.492732 1 C s 167 -3.138737 6 O s
# 40 -3.085474 2 C px 45 2.888331 2 C py
# 109 -2.622823 4 Cl s 46 -2.562677 2 C pz
# 72 2.466748 3 C s 71 -2.016335 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.037922D+00
# MO Center= -4.0D-01, -6.1D-01, -3.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.662566 2 C s 14 -8.969370 1 C s
# 10 -4.895399 1 C s 39 4.802135 2 C s
# 93 -3.802278 4 Cl s 46 -3.684455 2 C pz
# 163 2.816035 6 O s 134 -2.711730 5 O s
# 40 -2.434070 2 C px 69 2.300037 3 C px
#
# Vector 113 Occ=0.000000D+00 E= 1.077265D+00
# MO Center= 3.6D-01, -4.5D-01, -1.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.174548 2 C s 39 5.363172 2 C s
# 68 -4.002705 3 C s 138 -3.216362 5 O s
# 41 2.808647 2 C py 42 -2.753142 2 C pz
# 10 -2.624222 1 C s 72 -2.590374 3 C s
# 93 2.512746 4 Cl s 11 2.480699 1 C px
#
# Vector 114 Occ=0.000000D+00 E= 1.088428D+00
# MO Center= -3.4D-02, -8.5D-01, -4.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.743300 2 C s 138 -3.944040 5 O s
# 72 -3.857192 3 C s 10 3.541818 1 C s
# 163 3.383023 6 O s 68 -3.317328 3 C s
# 206 -2.702137 9 H s 45 -2.286102 2 C py
# 14 -2.239365 1 C s 167 -2.060279 6 O s
#
# Vector 115 Occ=0.000000D+00 E= 1.097819D+00
# MO Center= 1.4D-01, -7.7D-01, -6.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 23.499256 2 C s 14 -17.827488 1 C s
# 10 -7.199858 1 C s 167 6.799511 6 O s
# 138 -6.202384 5 O s 39 5.827183 2 C s
# 72 -5.566880 3 C s 45 5.200424 2 C py
# 68 -4.217723 3 C s 134 3.461472 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.102680D+00
# MO Center= 2.5D-01, -6.9D-01, -3.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.140337 1 C s 43 -7.881378 2 C s
# 10 4.157070 1 C s 134 3.012175 5 O s
# 46 2.871757 2 C pz 45 -2.086410 2 C py
# 11 -1.998279 1 C px 93 1.861972 4 Cl s
# 196 -1.590173 8 H s 6 -1.561936 1 C s
#
# Vector 117 Occ=0.000000D+00 E= 1.116425D+00
# MO Center= -6.6D-01, -8.5D-01, 5.6D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.350454 2 C s 14 -8.524746 1 C s
# 138 -8.024265 5 O s 45 4.026119 2 C py
# 10 -3.354260 1 C s 39 2.689293 2 C s
# 109 -2.534032 4 Cl s 134 2.533086 5 O s
# 15 2.092014 1 C px 72 -2.004316 3 C s
#
# Vector 118 Occ=0.000000D+00 E= 1.123269D+00
# MO Center= 5.4D-02, -8.5D-01, -5.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.204533 2 C s 10 -7.280411 1 C s
# 43 6.751605 2 C s 68 -4.888214 3 C s
# 14 -3.496844 1 C s 134 -2.244162 5 O s
# 42 -2.157182 2 C pz 163 2.127951 6 O s
# 72 -2.108330 3 C s 64 1.929311 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149409D+00
# MO Center= 2.5D-01, -8.4D-01, -8.6D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.778608 2 C s 14 9.815547 1 C s
# 163 8.211477 6 O s 10 -6.393948 1 C s
# 167 -4.250926 6 O s 138 3.183342 5 O s
# 46 2.711571 2 C pz 11 2.586180 1 C px
# 159 -2.065376 6 O s 39 1.849463 2 C s
#
# Vector 120 Occ=0.000000D+00 E= 1.155201D+00
# MO Center= -1.6D-01, -6.7D-01, -4.2D-03, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.647380 2 C s 41 -3.342194 2 C py
# 43 3.199727 2 C s 10 -2.952974 1 C s
# 68 2.915726 3 C s 71 -2.075375 3 C pz
# 205 -1.922748 9 H s 12 1.581958 1 C py
# 70 -1.568673 3 C py 6 1.542819 1 C s
#
# Vector 121 Occ=0.000000D+00 E= 1.176991D+00
# MO Center= -1.4D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.987171 2 C s 72 -9.334870 3 C s
# 10 -8.237081 1 C s 39 6.509645 2 C s
# 14 -5.435680 1 C s 68 -4.971867 3 C s
# 44 3.922035 2 C px 167 3.646557 6 O s
# 46 3.466272 2 C pz 134 -3.294343 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.191610D+00
# MO Center= -1.4D-01, -6.1D-01, -2.6D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.328136 2 C s 163 -6.083819 6 O s
# 72 -5.464374 3 C s 45 4.668104 2 C py
# 14 -4.247290 1 C s 134 -3.374014 5 O s
# 68 -2.971954 3 C s 167 2.978878 6 O s
# 15 2.886782 1 C px 41 2.779107 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.215955D+00
# MO Center= 3.2D-01, -4.4D-01, 1.9D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.120368 3 C s 14 5.056900 1 C s
# 10 5.030441 1 C s 43 -4.902709 2 C s
# 138 -4.485378 5 O s 68 4.360937 3 C s
# 39 -3.652653 2 C s 134 3.304730 5 O s
# 109 -2.563188 4 Cl s 167 -2.472112 6 O s
#
# Vector 124 Occ=0.000000D+00 E= 1.221619D+00
# MO Center= 3.1D-01, -6.0D-01, -4.6D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.368248 3 C s 72 6.988659 3 C s
# 134 -5.758130 5 O s 40 -4.501529 2 C px
# 43 -3.821388 2 C s 71 -2.730298 3 C pz
# 10 2.622355 1 C s 12 -2.452505 1 C py
# 64 -2.317851 3 C s 82 -2.149645 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.228231D+00
# MO Center= 2.0D-01, -3.9D-01, 2.9D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.972658 1 C s 39 -6.359786 2 C s
# 68 3.693437 3 C s 14 3.566233 1 C s
# 40 3.137380 2 C px 43 -3.004380 2 C s
# 11 -2.584132 1 C px 41 -2.578861 2 C py
# 70 2.565647 3 C py 6 -2.549720 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.264692D+00
# MO Center= 1.4D-03, -5.9D-01, -1.7D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.269809 3 C s 43 -6.614964 2 C s
# 68 6.325833 3 C s 134 3.097785 5 O s
# 42 -2.947511 2 C pz 11 2.538876 1 C px
# 109 -2.397434 4 Cl s 225 -2.042562 11 H s
# 14 1.683551 1 C s 84 1.490504 3 C dxz
#
# Vector 127 Occ=0.000000D+00 E= 1.272210D+00
# MO Center= 3.5D-01, -4.7D-01, 1.2D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.488331 2 C s 39 4.596714 2 C s
# 68 -3.640624 3 C s 134 -3.549502 5 O s
# 138 -3.217920 5 O s 14 -3.157639 1 C s
# 40 -2.898823 2 C px 10 2.750835 1 C s
# 64 2.152830 3 C s 93 -2.086085 4 Cl s
#
# Vector 128 Occ=0.000000D+00 E= 1.310337D+00
# MO Center= 2.8D-01, -3.0D-01, -2.7D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.886977 1 C s 43 -4.087794 2 C s
# 35 -2.477797 2 C s 70 -2.377996 3 C py
# 58 -2.166909 2 C dzz 72 2.155795 3 C s
# 13 2.102832 1 C pz 46 2.103310 2 C pz
# 196 -1.878586 8 H s 42 -1.781908 2 C pz
#
# Vector 129 Occ=0.000000D+00 E= 1.315800D+00
# MO Center= 2.9D-01, -4.6D-01, -2.5D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.913034 3 C s 43 6.839017 2 C s
# 10 -6.690224 1 C s 14 -4.332714 1 C s
# 71 -4.087454 3 C pz 64 -3.913686 3 C s
# 72 -3.398256 3 C s 85 -2.731599 3 C dyy
# 13 -2.407285 1 C pz 82 -2.337622 3 C dxx
#
# Vector 130 Occ=0.000000D+00 E= 1.322285D+00
# MO Center= 4.0D-01, -4.1D-01, -1.7D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.925348 1 C s 10 7.273371 1 C s
# 43 -5.874728 2 C s 72 -5.291817 3 C s
# 39 -3.892024 2 C s 41 -3.798651 2 C py
# 13 3.100661 1 C pz 215 3.096027 10 H s
# 93 3.030013 4 Cl s 109 2.960626 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.364464D+00
# MO Center= 2.4D-01, -5.2D-01, -3.0D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.589749 2 C s 68 -5.268456 3 C s
# 43 -4.695422 2 C s 134 4.334955 5 O s
# 13 4.080915 1 C pz 42 3.524428 2 C pz
# 71 3.433405 3 C pz 163 3.316859 6 O s
# 167 2.969423 6 O s 12 2.708121 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391064D+00
# MO Center= 1.8D-01, -3.9D-01, -2.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.158077 2 C s 163 -3.966051 6 O s
# 68 3.772370 3 C s 10 -3.633854 1 C s
# 72 -3.532583 3 C s 39 2.317489 2 C s
# 6 2.251880 1 C s 195 2.213763 8 H s
# 29 2.123489 1 C dzz 69 -2.051695 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 1.399542D+00
# MO Center= 1.2D-01, -5.4D-01, -4.3D-03, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.340520 1 C s 68 4.450369 3 C s
# 134 -4.174991 5 O s 6 -4.091316 1 C s
# 163 3.496031 6 O s 14 3.085556 1 C s
# 45 -3.068241 2 C py 27 -2.915756 1 C dyy
# 43 -2.874598 2 C s 29 -2.814969 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.411655D+00
# MO Center= -9.2D-03, -7.9D-01, -3.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.414437 1 C s 43 -6.318730 2 C s
# 39 -5.732999 2 C s 68 5.633591 3 C s
# 14 3.883769 1 C s 235 3.208294 12 H s
# 167 -2.994437 6 O s 163 -2.927469 6 O s
# 245 2.926362 13 H s 41 -2.695628 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.424585D+00
# MO Center= 8.8D-02, -8.8D-01, -4.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.974445 1 C s 14 8.850737 1 C s
# 72 -5.429209 3 C s 43 -4.086552 2 C s
# 167 -3.159670 6 O s 134 -3.114742 5 O s
# 6 -2.945607 1 C s 109 2.911616 4 Cl s
# 68 2.801596 3 C s 40 -2.525914 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457728D+00
# MO Center= 3.5D-01, -6.6D-01, 1.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.827727 3 C s 10 4.412024 1 C s
# 194 3.536473 8 H s 138 3.119228 5 O s
# 27 -2.651090 1 C dyy 6 -2.522333 1 C s
# 163 2.509817 6 O s 40 2.345611 2 C px
# 225 2.345146 11 H s 12 -2.331203 1 C py
#
# Vector 137 Occ=0.000000D+00 E= 1.463774D+00
# MO Center= 2.6D-01, -6.4D-01, 1.7D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.789680 2 C s 68 -5.156410 3 C s
# 10 4.732474 1 C s 205 -3.347863 9 H s
# 72 -2.863217 3 C s 64 2.567772 3 C s
# 206 -2.436249 9 H s 11 -2.411966 1 C px
# 45 -2.294381 2 C py 87 2.303731 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 1.468755D+00
# MO Center= -3.3D-01, -5.6D-01, 2.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.291632 3 C s 39 -4.150466 2 C s
# 42 3.976964 2 C pz 235 3.340035 12 H s
# 64 -2.978672 3 C s 43 2.834109 2 C s
# 134 -2.802114 5 O s 35 2.542635 2 C s
# 82 -2.526745 3 C dxx 6 2.452851 1 C s
#
# Vector 139 Occ=0.000000D+00 E= 1.482339D+00
# MO Center= 3.6D-01, -3.6D-01, -4.5D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.858421 1 C s 72 -4.915208 3 C s
# 39 -3.979062 2 C s 11 3.493380 1 C px
# 46 2.846512 2 C pz 68 -2.747982 3 C s
# 134 2.739033 5 O s 40 2.552115 2 C px
# 10 -2.516165 1 C s 41 -2.498828 2 C py
#
# Vector 140 Occ=0.000000D+00 E= 1.525764D+00
# MO Center= 8.5D-01, -1.6D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.623754 3 C s 14 4.421813 1 C s
# 39 -3.555450 2 C s 85 -3.470452 3 C dyy
# 87 -3.237467 3 C dzz 64 -2.895093 3 C s
# 215 -2.892092 10 H s 185 -2.622820 7 H s
# 82 -2.301835 3 C dxx 10 2.221424 1 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.548709D+00
# MO Center= 2.9D-01, -4.2D-01, -2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.988946 3 C s 64 3.942214 3 C s
# 39 -3.572525 2 C s 68 -3.397692 3 C s
# 184 -3.408091 7 H s 24 3.374564 1 C dxx
# 82 3.141314 3 C dxx 14 -2.715411 1 C s
# 43 -2.633449 2 C s 6 2.458953 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.571322D+00
# MO Center= 4.9D-01, -5.7D-01, 2.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.527159 3 C s 14 -6.832802 1 C s
# 39 5.396867 2 C s 45 -3.838223 2 C py
# 41 -3.797029 2 C py 205 -3.742886 9 H s
# 109 -3.028942 4 Cl s 204 -2.850747 9 H s
# 215 -2.855017 10 H s 214 -2.751095 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593032D+00
# MO Center= 1.6D-01, -6.0D-01, 8.7D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.826727 2 C s 10 7.439094 1 C s
# 14 7.061028 1 C s 72 -4.957967 3 C s
# 58 -4.122552 2 C dzz 35 -3.656729 2 C s
# 53 -3.326959 2 C dxx 167 -3.241298 6 O s
# 205 -3.040540 9 H s 195 -2.886110 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609444D+00
# MO Center= 1.2D-01, -5.7D-01, 8.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.086477 3 C s 10 9.632299 1 C s
# 43 -7.837571 2 C s 167 -4.852900 6 O s
# 138 -4.597960 5 O s 6 -4.456217 1 C s
# 24 -3.689069 1 C dxx 27 -2.812429 1 C dyy
# 29 -2.771873 1 C dzz 224 -2.626094 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.621119D+00
# MO Center= 2.7D-03, -3.4D-01, 1.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.027551 2 C s 68 -9.932311 3 C s
# 43 -6.399640 2 C s 72 5.868406 3 C s
# 35 -5.626884 2 C s 56 -4.622937 2 C dyy
# 53 -4.175551 2 C dxx 41 3.824505 2 C py
# 10 -3.461226 1 C s 64 3.396881 3 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.639500D+00
# MO Center= 2.4D-01, -6.1D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 23.232308 2 C s 10 -16.368519 1 C s
# 35 -7.563813 2 C s 56 -6.484249 2 C dyy
# 6 5.548776 1 C s 14 5.525530 1 C s
# 58 -5.139413 2 C dzz 68 -4.697678 3 C s
# 27 4.470190 1 C dyy 53 -4.201391 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.698010D+00
# MO Center= -6.3D-02, -5.0D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.222353 1 C s 39 -7.857158 2 C s
# 204 -3.424440 9 H s 57 -3.299638 2 C dyz
# 35 3.143225 2 C s 41 -3.067960 2 C py
# 56 2.962304 2 C dyy 43 2.925253 2 C s
# 134 2.552462 5 O s 24 -2.479075 1 C dxx
#
# Vector 148 Occ=0.000000D+00 E= 1.800901D+00
# MO Center= 8.7D-02, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.636789 4 Cl s 72 9.157099 3 C s
# 109 -7.263736 4 Cl s 43 -6.097153 2 C s
# 122 -5.144580 4 Cl dyy 68 -5.029366 3 C s
# 119 -5.024063 4 Cl dxx 124 -5.020611 4 Cl dzz
# 10 3.543160 1 C s 64 2.712587 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860463D+00
# MO Center= -4.5D-01, -7.8D-01, -7.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.153852 2 C s 14 -6.258374 1 C s
# 39 5.080765 2 C s 68 -3.438775 3 C s
# 72 -3.072711 3 C s 41 2.536821 2 C py
# 45 1.780926 2 C py 93 1.648433 4 Cl s
# 57 1.520552 2 C dyz 10 -1.491347 1 C s
#
# Vector 150 Occ=0.000000D+00 E= 1.910281D+00
# MO Center= -4.1D-01, -1.2D+00, -1.0D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.142250 1 C s 72 -2.471874 3 C s
# 39 -2.263733 2 C s 10 2.078962 1 C s
# 134 -1.568097 5 O s 6 -1.548496 1 C s
# 27 -1.533384 1 C dyy 194 1.485707 8 H s
# 138 1.180335 5 O s 55 -1.136978 2 C dxz
#
# Vector 151 Occ=0.000000D+00 E= 2.005533D+00
# MO Center= -1.9D-01, -1.0D+00, -7.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.453377 3 C s 43 4.084596 2 C s
# 42 -2.050805 2 C pz 46 1.627268 2 C pz
# 14 1.495165 1 C s 54 -1.331972 2 C dxy
# 224 -1.172566 11 H s 74 0.964760 3 C py
# 39 -0.920127 2 C s 150 0.916067 5 O dxz
#
# Vector 152 Occ=0.000000D+00 E= 2.043572D+00
# MO Center= -3.4D-01, -8.0D-01, -6.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.679816 2 C s 10 4.044539 1 C s
# 68 -3.811223 3 C s 72 -3.651384 3 C s
# 55 2.547010 2 C dxz 14 -2.095146 1 C s
# 24 -2.059092 1 C dxx 25 -1.567313 1 C dxy
# 93 -1.516323 4 Cl s 109 1.503203 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.122555D+00
# MO Center= -8.4D-01, -7.6D-01, -2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.966444 1 C s 72 3.637810 3 C s
# 39 -2.833366 2 C s 134 -2.800269 5 O s
# 54 -2.376087 2 C dxy 35 2.176659 2 C s
# 204 -2.003317 9 H s 41 -1.708566 2 C py
# 135 -1.686668 5 O px 43 1.521097 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.179575D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 -2.251061 6 O s 14 2.179911 1 C s
# 26 1.886358 1 C dxz 138 -1.840419 5 O s
# 68 1.768337 3 C s 167 -1.608291 6 O s
# 55 1.532079 2 C dxz 165 -1.373958 6 O py
# 10 1.354019 1 C s 234 -1.223188 12 H s
#
# Vector 155 Occ=0.000000D+00 E= 2.231402D+00
# MO Center= 1.7D-01, -1.1D+00, -1.5D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.194504 6 O s 43 -4.716657 2 C s
# 10 -4.461119 1 C s 12 2.256081 1 C py
# 28 -2.178316 1 C dyz 14 2.127709 1 C s
# 134 2.076990 5 O s 165 1.830173 6 O py
# 166 1.785772 6 O pz 164 1.700252 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274875D+00
# MO Center= -5.7D-01, -2.5D-01, -8.3D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.381042 2 C s 39 4.466195 2 C s
# 134 -4.219547 5 O s 40 -3.657561 2 C px
# 138 -3.603018 5 O s 135 -3.008290 5 O px
# 163 -3.022611 6 O s 109 -2.717220 4 Cl s
# 68 2.526878 3 C s 234 -2.137858 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.321915D+00
# MO Center= 1.9D-02, 1.3D+00, 5.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.094766 2 C s 163 2.831307 6 O s
# 244 -2.593047 13 H s 103 -1.894683 4 Cl px
# 100 1.679698 4 Cl px 134 -1.542253 5 O s
# 164 -1.450456 6 O px 72 -1.393864 3 C s
# 10 1.259760 1 C s 106 1.246336 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.328700D+00
# MO Center= -2.2D-03, -7.8D-01, -1.2D+00, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.263347 6 O s 244 -6.945450 13 H s
# 164 -3.977699 6 O px 250 -2.860144 13 H px
# 134 -2.634175 5 O s 72 2.393726 3 C s
# 167 -2.224689 6 O s 245 1.950701 13 H s
# 168 1.548467 6 O px 45 -1.484345 2 C py
#
# Vector 159 Occ=0.000000D+00 E= 2.369304D+00
# MO Center= -7.3D-01, -1.1D-01, 4.0D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.409270 2 C s 234 6.251466 12 H s
# 134 -6.142647 5 O s 72 -4.985142 3 C s
# 136 -3.618813 5 O py 14 -3.357767 1 C s
# 241 -2.457463 12 H py 244 1.840515 13 H s
# 39 -1.627961 2 C s 164 1.517011 6 O px
#
# Vector 160 Occ=0.000000D+00 E= 2.376576D+00
# MO Center= 2.2D-02, 1.5D+00, 7.2D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.836777 2 C s 39 -4.045273 2 C s
# 14 -3.046708 1 C s 72 -2.721647 3 C s
# 134 2.181382 5 O s 105 -1.939603 4 Cl pz
# 102 1.638121 4 Cl pz 244 -1.545352 13 H s
# 41 -1.345568 2 C py 108 1.288234 4 Cl pz
#
# Vector 161 Occ=0.000000D+00 E= 2.425430D+00
# MO Center= 8.2D-02, 1.7D+00, 9.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.180774 2 C s 39 4.859506 2 C s
# 14 -3.730448 1 C s 68 -2.737300 3 C s
# 10 -2.684750 1 C s 134 -2.104457 5 O s
# 115 1.835388 4 Cl dxz 72 -1.444734 3 C s
# 121 -1.355668 4 Cl dxz 45 1.295877 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.449509D+00
# MO Center= -1.7D-01, 1.1D+00, 6.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.350281 2 C s 134 4.691630 5 O s
# 234 -3.857887 12 H s 68 -3.837929 3 C s
# 136 2.267122 5 O py 35 -2.053821 2 C s
# 10 -1.598641 1 C s 71 1.601920 3 C pz
# 241 1.512839 12 H py 53 -1.505215 2 C dxx
#
# Vector 163 Occ=0.000000D+00 E= 2.460739D+00
# MO Center= -7.0D-02, 9.0D-01, 6.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.450330 2 C s 10 -3.077271 1 C s
# 138 -2.837779 5 O s 35 -2.685778 2 C s
# 56 -2.371909 2 C dyy 68 -2.314606 3 C s
# 58 -1.955941 2 C dzz 72 1.955758 3 C s
# 104 1.858860 4 Cl py 43 1.704971 2 C s
#
# Vector 164 Occ=0.000000D+00 E= 2.529885D+00
# MO Center= 1.1D-01, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.528376 2 C s 14 -2.571306 1 C s
# 138 -1.450542 5 O s 114 -1.437169 4 Cl dxy
# 45 1.277586 2 C py 120 1.262759 4 Cl dxy
# 40 -1.184210 2 C px 215 -1.169933 10 H s
# 73 1.137271 3 C px 214 0.992367 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.605092D+00
# MO Center= 9.9D-02, 1.4D+00, 7.9D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.115349 2 C s 138 -2.350392 5 O s
# 10 -2.045328 1 C s 35 -1.980689 2 C s
# 68 -1.879837 3 C s 163 1.881358 6 O s
# 41 1.857542 2 C py 56 -1.634886 2 C dyy
# 72 1.620292 3 C s 123 -1.504831 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.639054D+00
# MO Center= 1.6D-01, -7.6D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.986711 1 C s 43 -4.327760 2 C s
# 10 3.145150 1 C s 93 2.313952 4 Cl s
# 167 -2.261443 6 O s 184 2.028200 7 H s
# 163 1.625061 6 O s 11 -1.596579 1 C px
# 45 -1.570415 2 C py 194 -1.509707 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.689062D+00
# MO Center= -1.6D-01, 7.8D-01, 5.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.322781 4 Cl s 43 -5.213116 2 C s
# 68 -4.866965 3 C s 39 3.128130 2 C s
# 14 2.799138 1 C s 138 2.386209 5 O s
# 134 -1.848809 5 O s 119 -1.735414 4 Cl dxx
# 124 -1.714427 4 Cl dzz 92 -1.552896 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712818D+00
# MO Center= -5.6D-01, -1.9D-01, -3.9D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.018767 2 C s 72 -9.374230 3 C s
# 14 -8.307538 1 C s 39 -5.359479 2 C s
# 45 3.308974 2 C py 134 2.109450 5 O s
# 138 -2.002684 5 O s 93 1.942953 4 Cl s
# 15 1.603339 1 C px 68 -1.591986 3 C s
#
# Vector 169 Occ=0.000000D+00 E= 2.775104D+00
# MO Center= 4.7D-01, -4.0D-01, 6.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.406196 3 C s 214 3.069513 10 H s
# 204 -2.924341 9 H s 68 -2.509461 3 C s
# 109 -2.071338 4 Cl s 138 -2.037522 5 O s
# 43 -1.937948 2 C s 41 -1.728525 2 C py
# 163 -1.703614 6 O s 224 1.699865 11 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.807417D+00
# MO Center= 2.5D-01, -2.0D-02, 5.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.583401 11 H s 69 2.565051 3 C px
# 14 -2.138121 1 C s 214 -2.125137 10 H s
# 194 -2.041214 8 H s 71 -1.621636 3 C pz
# 39 1.482973 2 C s 134 -1.318545 5 O s
# 163 -1.266834 6 O s 244 -1.200672 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.848267D+00
# MO Center= 8.1D-01, -6.3D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.942002 1 C s 184 3.846931 7 H s
# 43 -2.973005 2 C s 68 2.866350 3 C s
# 11 -2.084698 1 C px 41 -2.076089 2 C py
# 10 -1.907533 1 C s 204 -1.391614 9 H s
# 39 -1.295252 2 C s 42 -1.203201 2 C pz
#
# Vector 172 Occ=0.000000D+00 E= 2.920831D+00
# MO Center= 1.0D-01, -3.0D-01, -3.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.681278 2 C s 194 -2.477309 8 H s
# 224 -2.383363 11 H s 72 -2.340661 3 C s
# 35 -2.144729 2 C s 184 1.879534 7 H s
# 134 -1.693285 5 O s 244 -1.690980 13 H s
# 12 1.586544 1 C py 14 -1.469184 1 C s
#
# Vector 173 Occ=0.000000D+00 E= 3.015478D+00
# MO Center= 2.6D-01, -9.2D-01, 3.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.716959 9 H s 41 3.732868 2 C py
# 14 2.577509 1 C s 134 -2.218803 5 O s
# 56 -1.493341 2 C dyy 214 1.384084 10 H s
# 203 -1.183983 9 H s 43 -1.134481 2 C s
# 35 -1.127207 2 C s 57 1.098911 2 C dyz
#
# Vector 174 Occ=0.000000D+00 E= 3.046256D+00
# MO Center= 4.4D-01, -3.0D-01, 9.7D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.028455 2 C s 194 -3.264191 8 H s
# 14 -3.216387 1 C s 10 2.984231 1 C s
# 68 -2.921441 3 C s 72 -2.718184 3 C s
# 214 2.575590 10 H s 163 -2.224245 6 O s
# 167 2.166300 6 O s 184 -2.105443 7 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.135955D+00
# MO Center= 2.0D-01, -7.6D-01, 7.8D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.491297 1 C s 204 -3.106561 9 H s
# 224 -3.067077 11 H s 167 -2.625208 6 O s
# 41 -2.561610 2 C py 14 2.360814 1 C s
# 68 2.363069 3 C s 72 -2.186564 3 C s
# 138 -1.942051 5 O s 43 1.804368 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.189529D+00
# MO Center= 7.2D-02, -3.3D-01, 6.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.679427 5 O s 43 2.599202 2 C s
# 214 -2.529728 10 H s 138 -2.239742 5 O s
# 69 1.610419 3 C px 151 -1.370742 5 O dyy
# 10 1.264309 1 C s 224 1.252802 11 H s
# 153 -1.218789 5 O dzz 72 -1.082181 3 C s
#
# Vector 177 Occ=0.000000D+00 E= 3.201352D+00
# MO Center= 4.7D-01, -7.8D-01, -7.7D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.711517 1 C s 43 -5.605413 2 C s
# 163 5.454442 6 O s 39 3.757173 2 C s
# 167 -3.229478 6 O s 68 -2.835585 3 C s
# 10 -1.891199 1 C s 177 -1.707633 6 O dxx
# 194 -1.701418 8 H s 180 -1.568766 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.274780D+00
# MO Center= 4.0D-01, -7.2D-01, -7.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.433676 2 C s 163 -5.023682 6 O s
# 14 -4.683814 1 C s 72 -3.295182 3 C s
# 167 3.086519 6 O s 214 -1.587809 10 H s
# 204 -1.573933 9 H s 177 1.401510 6 O dxx
# 244 1.376087 13 H s 180 1.192707 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.304522D+00
# MO Center= -5.4D-01, -5.1D-01, -1.3D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.888748 5 O s 138 -5.150938 5 O s
# 43 4.819039 2 C s 163 2.169596 6 O s
# 151 -2.113136 5 O dyy 10 -2.049956 1 C s
# 14 -2.050820 1 C s 153 -2.037200 5 O dzz
# 184 2.008954 7 H s 148 -1.963820 5 O dxx
#
# Vector 180 Occ=0.000000D+00 E= 3.350069D+00
# MO Center= 4.3D-01, 2.7D-02, 5.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.471098 3 C py 42 2.446742 2 C pz
# 10 2.201080 1 C s 134 -2.094672 5 O s
# 66 1.681475 3 C py 104 1.600374 4 Cl py
# 41 1.582277 2 C py 163 -1.526463 6 O s
# 86 -1.483659 3 C dyz 93 -1.442593 4 Cl s
#
# Vector 181 Occ=0.000000D+00 E= 3.367270D+00
# MO Center= 4.0D-01, -2.4D-01, 4.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.423025 6 O s 68 -3.683154 3 C s
# 72 -3.254104 3 C s 10 -2.825236 1 C s
# 214 -2.707024 10 H s 64 2.262274 3 C s
# 224 -2.111436 11 H s 82 2.071810 3 C dxx
# 194 2.039926 8 H s 14 1.797318 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.405488D+00
# MO Center= 3.9D-01, -4.6D-01, -1.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.598967 1 C s 43 -2.905673 2 C s
# 13 2.782728 1 C pz 163 2.552488 6 O s
# 68 -2.442264 3 C s 39 -2.331220 2 C s
# 64 2.128313 3 C s 42 2.102342 2 C pz
# 14 2.049265 1 C s 72 1.861511 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.456721D+00
# MO Center= 4.0D-01, -3.6D-01, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.589759 2 C s 163 -4.867827 6 O s
# 14 -3.758962 1 C s 72 -1.831085 3 C s
# 184 1.656696 7 H s 138 -1.596910 5 O s
# 28 1.345679 1 C dyz 39 -1.288775 2 C s
# 45 1.211689 2 C py 7 -1.194049 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.483423D+00
# MO Center= 1.5D-01, -5.7D-01, 3.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.331218 5 O s 43 -3.443664 2 C s
# 163 2.942373 6 O s 40 2.652708 2 C px
# 14 2.531018 1 C s 72 1.773863 3 C s
# 135 1.777133 5 O px 36 1.712256 2 C px
# 39 -1.661597 2 C s 214 1.600516 10 H s
#
# Vector 185 Occ=0.000000D+00 E= 3.499208D+00
# MO Center= 3.1D-01, -2.9D-01, 5.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.796048 5 O s 72 1.444629 3 C s
# 39 -1.354886 2 C s 138 -1.340645 5 O s
# 41 1.328372 2 C py 184 1.174767 7 H s
# 135 1.163784 5 O px 204 1.166718 9 H s
# 163 -1.149707 6 O s 86 1.103790 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.510468D+00
# MO Center= 4.4D-01, -3.4D-01, 4.9D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.816080 2 C s 72 -3.718891 3 C s
# 68 2.632465 3 C s 224 -2.571845 11 H s
# 42 -2.031643 2 C pz 65 -1.730958 3 C px
# 25 -1.495973 1 C dxy 10 -1.424078 1 C s
# 11 1.417180 1 C px 69 -1.388868 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.532726D+00
# MO Center= 3.6D-01, -3.3D-01, 4.0D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.478487 1 C s 204 2.549668 9 H s
# 72 -2.359981 3 C s 134 2.328527 5 O s
# 214 2.308040 10 H s 35 -2.001044 2 C s
# 138 -1.850999 5 O s 83 1.573340 3 C dxy
# 64 -1.558328 3 C s 69 -1.455840 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563418D+00
# MO Center= 4.1D-01, -5.4D-01, -2.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.153750 1 C s 163 3.071932 6 O s
# 39 -2.977790 2 C s 43 -2.418224 2 C s
# 68 2.234454 3 C s 13 2.142587 1 C pz
# 194 2.138775 8 H s 224 2.072660 11 H s
# 71 -2.047838 3 C pz 184 -1.850405 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.596354D+00
# MO Center= 5.0D-01, -4.2D-01, -2.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.498436 3 C s 194 2.866136 8 H s
# 12 -2.160329 1 C py 39 1.922719 2 C s
# 8 -1.846079 1 C py 41 1.810762 2 C py
# 109 -1.518784 4 Cl s 68 -1.409485 3 C s
# 184 -1.403269 7 H s 11 1.378007 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.625374D+00
# MO Center= 3.7D-01, -4.8D-01, -1.4D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.273986 2 C s 10 -3.884695 1 C s
# 55 -2.112838 2 C dxz 163 1.909749 6 O s
# 35 -1.711638 2 C s 28 -1.698508 1 C dyz
# 42 -1.696609 2 C pz 41 1.595543 2 C py
# 83 -1.462623 3 C dxy 69 1.416773 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642467D+00
# MO Center= 2.6D-01, -6.7D-01, -2.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.469053 2 C s 10 6.167748 1 C s
# 43 -4.785703 2 C s 14 3.801527 1 C s
# 6 -3.383384 1 C s 68 3.334341 3 C s
# 167 -2.842802 6 O s 57 -2.711376 2 C dyz
# 194 2.679465 8 H s 214 -2.441470 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.671217D+00
# MO Center= 3.2D-01, -7.2D-01, -5.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -2.257656 2 C dxz 14 2.207633 1 C s
# 7 1.603854 1 C px 40 1.606903 2 C px
# 13 -1.559487 1 C pz 72 -1.561707 3 C s
# 42 -1.534330 2 C pz 29 -1.437921 1 C dzz
# 38 -1.192334 2 C pz 28 1.017856 1 C dyz
#
# Vector 193 Occ=0.000000D+00 E= 3.675109D+00
# MO Center= 1.1D-01, -7.5D-01, -6.6D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.358823 5 O s 43 2.056819 2 C s
# 54 -1.813942 2 C dxy 184 1.732472 7 H s
# 58 1.716622 2 C dzz 163 -1.603364 6 O s
# 24 -1.539769 1 C dxx 26 1.542705 1 C dxz
# 6 -1.203227 1 C s 68 -1.188356 3 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.684385D+00
# MO Center= 5.1D-01, -4.0D-01, -1.9D-03, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.956210 3 C s 14 2.255339 1 C s
# 57 -1.562781 2 C dyz 224 -1.384429 11 H s
# 72 -1.341097 3 C s 163 1.295780 6 O s
# 25 1.251035 1 C dxy 71 -1.204964 3 C pz
# 43 -1.162626 2 C s 28 -1.119323 1 C dyz
#
# Vector 195 Occ=0.000000D+00 E= 3.709708D+00
# MO Center= 1.9D-01, -6.1D-01, 9.2D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.150286 10 H s 57 2.011344 2 C dyz
# 194 1.913995 8 H s 84 -1.747370 3 C dxz
# 54 -1.708422 2 C dxy 43 1.676863 2 C s
# 224 -1.653742 11 H s 65 -1.445439 3 C px
# 28 1.344904 1 C dyz 82 -1.196213 3 C dxx
#
# Vector 196 Occ=0.000000D+00 E= 3.740581D+00
# MO Center= 1.5D-01, -5.3D-01, -5.6D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.808361 9 H s 56 -3.708530 2 C dyy
# 134 -3.602342 5 O s 39 3.566933 2 C s
# 184 2.752174 7 H s 35 -2.499840 2 C s
# 24 -2.001237 1 C dxx 43 1.835780 2 C s
# 40 -1.815344 2 C px 7 -1.590342 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.823169D+00
# MO Center= -1.3D-01, -3.6D-01, -3.1D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.007443 2 C s 58 -1.900169 2 C dzz
# 214 1.389072 10 H s 25 1.378871 1 C dxy
# 35 -1.368764 2 C s 83 1.337466 3 C dxy
# 65 -1.307009 3 C px 40 -1.271814 2 C px
# 134 -1.193957 5 O s 224 -1.167084 11 H s
#
# Vector 198 Occ=0.000000D+00 E= 3.861167D+00
# MO Center= -5.3D-01, -1.5D+00, -1.5D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.119538 2 C s 14 3.803991 1 C s
# 39 -2.985457 2 C s 10 2.350438 1 C s
# 72 -1.461927 3 C s 109 1.224523 4 Cl s
# 17 1.156601 1 C pz 42 0.989813 2 C pz
# 248 0.918335 13 H py 54 0.744585 2 C dxy
#
# Vector 199 Occ=0.000000D+00 E= 3.885207D+00
# MO Center= -2.5D-01, -3.1D-01, 1.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.347847 3 C s 72 2.104084 3 C s
# 14 -2.093561 1 C s 43 -1.795429 2 C s
# 39 -1.530194 2 C s 54 1.380048 2 C dxy
# 64 -1.309971 3 C s 10 -1.151047 1 C s
# 57 1.076180 2 C dyz 28 -1.054311 1 C dyz
#
# Vector 200 Occ=0.000000D+00 E= 3.911658D+00
# MO Center= 2.2D-01, -2.9D-01, 4.6D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.954112 2 C s 39 2.551769 2 C s
# 72 -2.296254 3 C s 14 -1.855348 1 C s
# 68 -1.720014 3 C s 134 -1.718272 5 O s
# 205 -0.977720 9 H s 58 -0.895026 2 C dzz
# 69 0.813911 3 C px 163 0.795670 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.954426D+00
# MO Center= 5.6D-01, -2.3D-01, 1.0D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.671352 2 C s 14 -2.197060 1 C s
# 72 -1.991074 3 C s 39 1.539780 2 C s
# 69 -1.336800 3 C px 138 -1.154784 5 O s
# 41 -1.061978 2 C py 205 -0.980449 9 H s
# 44 0.922980 2 C px 215 0.906155 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.989529D+00
# MO Center= 7.2D-01, -3.2D-01, -5.2D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.024445 2 C s 72 -2.275426 3 C s
# 39 0.935637 2 C s 163 0.885853 6 O s
# 45 0.849488 2 C py 25 0.780632 1 C dxy
# 195 -0.775086 8 H s 188 0.767416 7 H py
# 191 -0.768055 7 H py 93 -0.746173 4 Cl s
#
# Vector 203 Occ=0.000000D+00 E= 4.027685D+00
# MO Center= 6.9D-01, -5.1D-01, -8.4D-03, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.301839 2 C s 72 -1.672973 3 C s
# 204 -1.253074 9 H s 41 -1.200760 2 C py
# 205 -0.961302 9 H s 10 0.828599 1 C s
# 12 0.795500 1 C py 163 -0.783416 6 O s
# 69 -0.778139 3 C px 215 0.761518 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.046328D+00
# MO Center= -1.3D-01, -5.5D-01, 2.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.152831 2 C s 72 -3.473730 3 C s
# 134 -2.467268 5 O s 40 -2.094585 2 C px
# 14 -2.015133 1 C s 10 1.858264 1 C s
# 41 -1.554896 2 C py 39 -1.337820 2 C s
# 135 -1.190374 5 O px 68 1.113358 3 C s
#
# Vector 205 Occ=0.000000D+00 E= 4.079298D+00
# MO Center= 1.8D-01, -7.3D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.930570 3 C s 43 -2.902221 2 C s
# 39 -1.974275 2 C s 10 1.845660 1 C s
# 42 1.646821 2 C pz 11 -1.437552 1 C px
# 109 -1.071863 4 Cl s 184 1.025613 7 H s
# 163 0.924129 6 O s 224 -0.923991 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.100993D+00
# MO Center= 1.4D-01, -5.6D-01, -4.7D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -1.774021 2 C s 14 1.709505 1 C s
# 39 -1.602853 2 C s 72 1.473117 3 C s
# 68 1.405511 3 C s 224 -0.967028 11 H s
# 36 0.922924 2 C px 10 0.911759 1 C s
# 167 -0.835607 6 O s 70 -0.795803 3 C py
#
# Vector 207 Occ=0.000000D+00 E= 4.127258D+00
# MO Center= -5.2D-02, -8.4D-01, -1.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.147023 1 C s 10 1.953631 1 C s
# 72 -1.511883 3 C s 184 1.332068 7 H s
# 12 1.180911 1 C py 194 -1.112467 8 H s
# 46 1.017156 2 C pz 68 -1.013434 3 C s
# 204 -1.004322 9 H s 24 -0.855310 1 C dxx
#
# Vector 208 Occ=0.000000D+00 E= 4.162177D+00
# MO Center= 4.5D-01, -4.2D-01, 3.9D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.852867 3 C s 39 -2.232991 2 C s
# 71 -1.803925 3 C pz 134 1.560936 5 O s
# 163 -1.501717 6 O s 72 -1.367370 3 C s
# 64 -1.349698 3 C s 93 -1.276685 4 Cl s
# 14 1.196946 1 C s 82 -1.132909 3 C dxx
#
# Vector 209 Occ=0.000000D+00 E= 4.196952D+00
# MO Center= 3.6D-01, -5.4D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.499617 1 C s 39 -2.820088 2 C s
# 68 2.413772 3 C s 11 -1.779025 1 C px
# 12 -1.576014 1 C py 163 -1.495908 6 O s
# 204 -1.466545 9 H s 72 1.452044 3 C s
# 35 1.366770 2 C s 6 -1.208590 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201687D+00
# MO Center= -1.4D-01, -7.5D-01, -5.0D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.761286 1 C s 43 -2.126866 2 C s
# 235 1.574609 12 H s 42 -1.451100 2 C pz
# 46 1.132561 2 C pz 234 -1.057480 12 H s
# 224 1.024849 11 H s 136 0.982861 5 O py
# 41 -0.947851 2 C py 212 0.875409 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.229597D+00
# MO Center= 4.9D-01, -1.8D-01, 5.9D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.545017 3 C s 68 2.337326 3 C s
# 10 -1.894550 1 C s 14 -1.819283 1 C s
# 39 -1.512344 2 C s 163 1.260822 6 O s
# 109 -1.202020 4 Cl s 40 1.049812 2 C px
# 134 1.047012 5 O s 204 -1.025915 9 H s
#
# Vector 212 Occ=0.000000D+00 E= 4.248894D+00
# MO Center= -1.5D-01, -1.2D+00, -1.4D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.369266 3 C s 14 -1.967309 1 C s
# 245 1.854082 13 H s 163 -1.840309 6 O s
# 12 -1.444802 1 C py 109 -1.395893 4 Cl s
# 41 1.183362 2 C py 235 1.171535 12 H s
# 13 -0.958043 1 C pz 177 0.958461 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.288488D+00
# MO Center= -7.5D-01, -8.1D-01, -5.3D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.307140 2 C s 134 3.232150 5 O s
# 14 -2.312300 1 C s 39 -2.219109 2 C s
# 72 -2.087942 3 C s 40 1.486192 2 C px
# 235 -1.284717 12 H s 204 -1.175112 9 H s
# 151 -1.085381 5 O dyy 93 -1.077398 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.297878D+00
# MO Center= 9.3D-02, -3.5D-02, -6.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.339336 2 C s 39 5.015264 2 C s
# 41 3.286918 2 C py 35 -2.434736 2 C s
# 72 -2.025625 3 C s 204 2.020913 9 H s
# 14 -1.877098 1 C s 45 1.860634 2 C py
# 56 -1.853638 2 C dyy 68 -1.814932 3 C s
#
# Vector 215 Occ=0.000000D+00 E= 4.345592D+00
# MO Center= 1.1D-01, -1.0D+00, -3.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.817883 3 C s 14 -2.120390 1 C s
# 68 1.538653 3 C s 184 1.476836 7 H s
# 42 -1.372946 2 C pz 39 1.273181 2 C s
# 38 1.056440 2 C pz 11 -1.016799 1 C px
# 235 -0.976269 12 H s 6 -0.949213 1 C s
#
# Vector 216 Occ=0.000000D+00 E= 4.576313D+00
# MO Center= 1.3D-01, 1.6D+00, 8.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.978745 4 Cl s 92 6.349647 4 Cl s
# 119 -4.473917 4 Cl dxx 124 -4.458044 4 Cl dzz
# 122 -4.419429 4 Cl dyy 109 -3.982492 4 Cl s
# 91 -3.684317 4 Cl s 113 -3.139929 4 Cl dxx
# 116 -3.134843 4 Cl dyy 118 -3.146329 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.606986D+00
# MO Center= 5.2D-01, -3.4D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.302197 4 Cl s 72 -2.953277 3 C s
# 43 -2.104398 2 C s 68 -2.047016 3 C s
# 92 1.566328 4 Cl s 205 1.379931 9 H s
# 215 1.269187 10 H s 124 -1.255062 4 Cl dzz
# 119 -1.186365 4 Cl dxx 41 1.171825 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803161D+00
# MO Center= 6.0D-01, -3.7D-01, 4.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.723673 3 C s 14 -2.318098 1 C s
# 43 -1.575398 2 C s 109 -1.562200 4 Cl s
# 38 -1.517451 2 C pz 42 -1.058406 2 C pz
# 67 -0.931941 3 C pz 215 -0.906851 10 H s
# 6 -0.901234 1 C s 9 -0.863738 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.948289D+00
# MO Center= 1.7D-01, -1.1D+00, 3.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.067748 2 C s 72 -3.303589 3 C s
# 39 -1.668924 2 C s 14 -1.609493 1 C s
# 205 -1.426808 9 H s 37 1.217930 2 C py
# 68 1.180903 3 C s 206 -1.087968 9 H s
# 109 1.049457 4 Cl s 10 1.019438 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.035299D+00
# MO Center= 4.8D-01, -2.6D-01, 4.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.091364 2 C s 10 -0.940203 1 C s
# 65 0.909520 3 C px 184 0.806465 7 H s
# 224 0.778636 11 H s 43 -0.725889 2 C s
# 7 -0.641564 1 C px 217 0.636034 10 H px
# 68 -0.632234 3 C s 78 0.631021 3 C dxz
#
# Vector 221 Occ=0.000000D+00 E= 5.088701D+00
# MO Center= 4.7D-01, -1.0D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.989516 2 C s 14 -1.229212 1 C s
# 72 -1.089551 3 C s 134 -0.928008 5 O s
# 161 -0.842549 6 O py 162 0.774824 6 O pz
# 45 0.757467 2 C py 17 -0.752220 1 C pz
# 166 -0.701176 6 O pz 214 0.702439 10 H s
#
# Vector 222 Occ=0.000000D+00 E= 5.132251D+00
# MO Center= 5.5D-01, -9.0D-01, -8.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.138958 2 C s 196 1.132407 8 H s
# 72 1.064395 3 C s 10 -0.971359 1 C s
# 15 0.942682 1 C px 44 -0.910514 2 C px
# 16 -0.903244 1 C py 65 -0.865852 3 C px
# 161 0.858872 6 O py 46 -0.830807 2 C pz
#
# Vector 223 Occ=0.000000D+00 E= 5.190424D+00
# MO Center= -1.1D+00, -7.2D-01, -6.0D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.790676 1 C s 68 1.540658 3 C s
# 133 -1.544580 5 O pz 46 1.474597 2 C pz
# 129 1.173112 5 O pz 137 1.165970 5 O pz
# 42 -1.045692 2 C pz 45 0.826736 2 C py
# 10 -0.822465 1 C s 109 -0.814850 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.589724D+00
# MO Center= -1.2D+00, -7.2D-01, 4.6D-02, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.586293 2 C s 131 1.547994 5 O px
# 134 -1.454939 5 O s 35 -1.292698 2 C s
# 53 -1.225865 2 C dxx 72 1.070412 3 C s
# 127 -1.055571 5 O px 36 0.959345 2 C px
# 132 0.915340 5 O py 10 -0.898267 1 C s
#
# Vector 225 Occ=0.000000D+00 E= 5.616888D+00
# MO Center= 2.3D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.032760 1 C s 162 1.286046 6 O pz
# 39 -1.213827 2 C s 161 1.052585 6 O py
# 8 0.920295 1 C py 138 -0.886287 5 O s
# 158 -0.884096 6 O pz 6 -0.808977 1 C s
# 57 0.763233 2 C dyz 177 0.759965 6 O dxx
#
# Vector 226 Occ=0.000000D+00 E= 5.992038D+00
# MO Center= -5.5D-01, -1.1D+00, -1.2D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.779787 2 C s 72 -2.065749 3 C s
# 160 -1.465883 6 O px 39 -1.274174 2 C s
# 244 -1.161538 13 H s 132 -1.152787 5 O py
# 41 -1.126420 2 C py 204 -0.959070 9 H s
# 177 0.943981 6 O dxx 151 -0.929046 5 O dyy
#
# Vector 227 Occ=0.000000D+00 E= 6.013160D+00
# MO Center= -8.1D-01, -9.8D-01, -8.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.303753 2 C s 234 -1.432806 12 H s
# 132 1.369682 5 O py 160 -1.269911 6 O px
# 244 -1.199749 13 H s 56 -1.094782 2 C dyy
# 14 0.906517 1 C s 151 0.909853 5 O dyy
# 204 0.872706 9 H s 177 0.866155 6 O dxx
#
# Vector 228 Occ=0.000000D+00 E= 6.918206D+00
# MO Center= -5.5D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.797105 2 C s 14 -2.042766 1 C s
# 146 1.283712 5 O dyz 10 -1.269089 1 C s
# 172 -1.083162 6 O dxy 72 -0.883978 3 C s
# 173 0.873101 6 O dxz 152 -0.805182 5 O dyz
# 45 0.765708 2 C py 41 0.742402 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.955589D+00
# MO Center= -6.8D-01, -1.2D+00, -9.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.406024 5 O dyz 43 1.226982 2 C s
# 72 -1.171949 3 C s 39 1.113416 2 C s
# 172 1.018375 6 O dxy 152 -0.907429 5 O dyz
# 173 -0.865178 6 O dxz 10 -0.782211 1 C s
# 178 -0.646012 6 O dxy 57 0.552778 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033148D+00
# MO Center= -6.3D-01, -1.2D+00, -9.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.384550 3 C s 144 1.259457 5 O dxz
# 10 -1.217558 1 C s 150 -0.900753 5 O dxz
# 43 -0.675881 2 C s 55 -0.629389 2 C dxz
# 176 0.584552 6 O dzz 134 -0.581074 5 O s
# 174 -0.575644 6 O dyy 172 -0.567059 6 O dxy
#
# Vector 231 Occ=0.000000D+00 E= 7.054207D+00
# MO Center= -4.7D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.144425 1 C s 144 -1.033031 5 O dxz
# 134 -1.008280 5 O s 14 0.993853 1 C s
# 42 -0.801613 2 C pz 150 0.733566 5 O dxz
# 176 0.663419 6 O dzz 174 -0.657255 6 O dyy
# 72 -0.550310 3 C s 173 0.521560 6 O dxz
#
# Vector 232 Occ=0.000000D+00 E= 7.127342D+00
# MO Center= -1.1D+00, -8.9D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.931223 2 C s 134 1.609798 5 O s
# 143 -1.447080 5 O dxy 234 -1.231298 12 H s
# 43 -1.220127 2 C s 136 1.150194 5 O py
# 149 1.108291 5 O dxy 10 -1.060268 1 C s
# 35 -0.951351 2 C s 54 0.868054 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.175484D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.922249 6 O s 14 -1.719980 1 C s
# 43 1.543030 2 C s 173 1.197859 6 O dxz
# 144 1.120571 5 O dxz 244 -0.980156 13 H s
# 179 -0.923363 6 O dxz 164 -0.882249 6 O px
# 150 -0.870799 5 O dxz 175 -0.868363 6 O dyz
#
# Vector 234 Occ=0.000000D+00 E= 7.271300D+00
# MO Center= 1.4D-01, -1.6D+00, -2.0D+00, r^2= 7.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.413556 6 O s 43 -2.020149 2 C s
# 175 -1.548004 6 O dyz 181 1.427182 6 O dyz
# 6 -1.284324 1 C s 244 -1.223537 13 H s
# 166 1.130245 6 O pz 14 1.100690 1 C s
# 165 1.059180 6 O py 134 1.048223 5 O s
#
# Vector 235 Occ=0.000000D+00 E= 7.300044D+00
# MO Center= -1.2D+00, -8.6D-01, -2.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.412560 5 O s 43 -2.160631 2 C s
# 135 1.427204 5 O px 40 1.320862 2 C px
# 234 -1.303818 12 H s 35 -1.232007 2 C s
# 153 -1.106270 5 O dzz 143 1.054289 5 O dxy
# 138 1.017456 5 O s 68 -0.958297 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487446D+00
# MO Center= -1.1D+00, -9.5D-01, -4.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.318954 2 C s 138 -1.709681 5 O s
# 234 -1.688256 12 H s 135 -1.406026 5 O px
# 39 1.335419 2 C s 136 1.265006 5 O py
# 40 -1.117461 2 C px 151 1.046956 5 O dyy
# 10 1.005393 1 C s 72 0.971833 3 C s
#
# Vector 237 Occ=0.000000D+00 E= 7.495869D+00
# MO Center= -1.5D-01, -1.4D+00, -1.6D+00, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.426891 2 C s 244 1.862390 13 H s
# 164 1.564972 6 O px 14 -1.425584 1 C s
# 72 -1.319581 3 C s 171 1.007355 6 O dxx
# 177 -0.998225 6 O dxx 45 0.992812 2 C py
# 234 -0.953376 12 H s 250 0.919646 13 H px
#
# Vector 238 Occ=0.000000D+00 E= 8.756789D+00
# MO Center= 4.8D-01, 6.5D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.085105 3 C s 64 6.007953 3 C s
# 76 -3.131881 3 C dxx 79 -3.125158 3 C dyy
# 81 -3.119286 3 C dzz 82 -2.755413 3 C dxx
# 87 -2.737995 3 C dzz 85 -2.687709 3 C dyy
# 10 -2.073846 1 C s 72 1.917208 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839990D+00
# MO Center= 2.6D-01, -7.3D-01, -3.0D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.437957 2 C s 10 -6.997473 1 C s
# 35 3.929311 2 C s 6 -3.226826 1 C s
# 68 -2.986312 3 C s 56 -2.580753 2 C dyy
# 53 -2.503824 2 C dxx 47 -2.403033 2 C dxx
# 50 -2.410868 2 C dyy 52 -2.362930 2 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.843356D+00
# MO Center= 3.6D-01, -7.2D-01, -5.5D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.988510 2 C s 10 5.691774 1 C s
# 6 4.655010 1 C s 43 -4.337471 2 C s
# 14 4.246251 1 C s 35 3.516660 2 C s
# 23 -2.453491 1 C dzz 18 -2.420583 1 C dxx
# 21 -2.422865 1 C dyy 56 -2.284324 2 C dyy
#
# Vector 241 Occ=0.000000D+00 E= 1.434171D+01
# MO Center= 9.9D-02, 1.9D+00, 9.2D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.352812 4 Cl s 92 4.870147 4 Cl s
# 90 -3.142702 4 Cl s 113 -2.637097 4 Cl dxx
# 116 -2.644423 4 Cl dyy 118 -2.636768 4 Cl dzz
# 119 -2.111461 4 Cl dxx 124 -2.112132 4 Cl dzz
# 122 -2.078227 4 Cl dyy 109 -1.632466 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776698D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.707276 6 O s 163 6.205646 6 O s
# 43 -5.231691 2 C s 14 5.022506 1 C s
# 174 -3.308886 6 O dyy 176 -3.306831 6 O dzz
# 171 -3.289393 6 O dxx 167 -3.122968 6 O s
# 182 -2.721975 6 O dzz 180 -2.707881 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781829D+01
# MO Center= -1.4D+00, -7.6D-01, 1.4D-02, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.628814 5 O s 134 6.575202 5 O s
# 43 5.798717 2 C s 138 -3.908944 5 O s
# 142 -3.306147 5 O dxx 147 -3.315376 5 O dzz
# 145 -3.298690 5 O dyy 14 -2.980920 1 C s
# 148 -2.797961 5 O dxx 153 -2.777821 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602184D+01
# MO Center= 1.0D-01, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.233246 4 Cl px 94 3.208031 4 Cl px
# 100 -2.310781 4 Cl px 103 1.269478 4 Cl px
# 99 -1.157174 4 Cl pz 96 -1.148148 4 Cl pz
# 102 0.827193 4 Cl pz 106 -0.618596 4 Cl px
# 105 -0.455939 4 Cl pz 196 -0.441999 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.615386D+01
# MO Center= 1.0D-01, 1.9D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.435618 2 C s 99 -3.264837 4 Cl pz
# 96 -3.243220 4 Cl pz 102 2.355608 4 Cl pz
# 72 -2.070172 3 C s 39 -1.921234 2 C s
# 14 -1.784685 1 C s 105 -1.330498 4 Cl pz
# 97 -1.119362 4 Cl px 94 -1.112016 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717742D+01
# MO Center= 1.1D-01, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.527972 4 Cl py 98 3.517953 4 Cl py
# 101 -2.756659 4 Cl py 104 2.019680 4 Cl py
# 39 1.777325 2 C s 68 1.750977 3 C s
# 93 -1.139142 4 Cl s 70 0.899589 3 C py
# 92 0.783751 4 Cl s 134 -0.719114 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504533D+01
# MO Center= 4.2D-01, -2.8D-02, 1.1D+00, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.692503 3 C s 64 5.185867 3 C s
# 39 4.402293 2 C s 60 -4.225116 3 C s
# 43 -3.482965 2 C s 14 2.990861 1 C s
# 85 -2.875110 3 C dyy 87 -2.723176 3 C dzz
# 82 -2.704678 3 C dxx 79 -2.612180 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550866D+01
# MO Center= 5.0D-01, -6.4D-01, -7.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.336602 1 C s 39 6.816631 2 C s
# 6 4.695424 1 C s 2 -3.870940 1 C s
# 68 -3.608010 3 C s 14 3.535333 1 C s
# 43 -3.110767 2 C s 24 -2.676604 1 C dxx
# 29 -2.672104 1 C dzz 27 -2.490024 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587657D+01
# MO Center= 1.9D-01, -7.2D-01, -1.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.650846 2 C s 10 -7.059029 1 C s
# 68 -3.886386 3 C s 31 -3.753291 2 C s
# 35 3.771550 2 C s 56 -3.019370 2 C dyy
# 53 -2.892893 2 C dxx 58 -2.835344 2 C dzz
# 2 2.420862 1 C s 50 -2.326973 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.730989D+01
# MO Center= 9.2D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.954678 6 O s 159 5.154179 6 O s
# 14 4.876689 1 C s 43 -4.573834 2 C s
# 155 -4.188429 6 O s 167 -3.262479 6 O s
# 154 2.612774 6 O s 180 -2.379831 6 O dyy
# 182 -2.388115 6 O dzz 177 -2.361036 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771832D+01
# MO Center= -1.3D+00, -8.2D-01, -1.3D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.425260 2 C s 134 6.492671 5 O s
# 130 5.117580 5 O s 14 -4.322583 1 C s
# 138 -4.266125 5 O s 126 -4.220745 5 O s
# 125 2.619816 5 O s 148 -2.514507 5 O dxx
# 151 -2.470328 5 O dyy 153 -2.476722 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211148D+02
# MO Center= 1.0D-01, 1.9D+00, 9.2D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979113 4 Cl s 90 -1.766599 4 Cl s
# 88 -1.555297 4 Cl s 93 1.200876 4 Cl s
# 92 1.088805 4 Cl s 91 0.776428 4 Cl s
# 113 -0.623641 4 Cl dxx 116 -0.625038 4 Cl dyy
# 118 -0.623567 4 Cl dzz 119 -0.469082 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.03014613 y = 0.11163221 z = 0.04699975
#
# moments of inertia (a.u.)
# ------------------
# 1221.450897159923 -49.049566512627 18.559738518355
# -49.049566512627 722.351509351400 -445.207924876205
# 18.559738518355 -445.207924876205 867.963336994518
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.206442 0.296929 0.296929 -0.387415
# 1 0 1 0 0.120189 -0.365819 -0.365819 0.851827
# 1 0 0 1 0.598124 -0.313154 -0.313154 1.224432
#
# 2 2 0 0 -31.918180 -70.141412 -70.141412 108.364644
# 2 1 1 0 -1.130477 -12.133108 -12.133108 23.135738
# 2 1 0 1 2.902999 5.066494 5.066494 -7.229989
# 2 0 2 0 -36.617896 -192.694513 -192.694513 348.771130
# 2 0 1 1 -3.907674 -114.087347 -114.087347 224.267021
# 2 0 0 2 -34.673931 -164.304644 -164.304644 293.935357
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.245341 -1.231621 -2.186289 -0.000169 -0.000269 0.000694
# 2 C -0.066415 -1.558115 0.361599 -0.001109 0.000561 0.000109
# 3 C 0.886648 0.190027 2.429325 0.000725 -0.000490 0.000348
# 4 Cl 0.188251 3.503887 1.744268 -0.000043 0.000246 -0.000201
# 5 O -2.738827 -1.416269 0.062551 0.000285 0.000616 0.000017
# 6 O 0.396493 -3.071196 -3.942037 0.000788 0.000028 -0.000448
# 7 H 3.277846 -1.504483 -1.981828 -0.000003 -0.000011 -0.000108
# 8 H 0.926509 0.682328 -2.905680 -0.000029 0.000128 -0.000070
# 9 H 0.298925 -3.486712 1.009035 0.000409 -0.000200 -0.000398
# 10 H 2.922941 0.064843 2.654543 0.000189 0.000079 -0.000150
# 11 H -0.054019 -0.206419 4.207998 -0.000560 0.000085 0.000133
# 12 H -3.190638 0.336330 -0.153769 0.000245 -0.000659 -0.000125
# 13 H -1.424028 -3.102162 -3.850342 -0.000728 -0.000116 0.000199
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 98.18 |
# ----------------------------------------
# | WALL | 0.12 | 98.17 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 6 -729.30246475 -2.4D-05 0.00074 0.00019 0.00930 0.02505 2901.4
# ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52629 -0.00033
# 2 Stretch 1 6 1.41867 0.00020
# 3 Stretch 1 7 1.09058 -0.00001
# 4 Stretch 1 8 1.09507 0.00015
# 5 Stretch 2 3 1.51901 0.00015
# 6 Stretch 2 5 1.42498 -0.00052
# 7 Stretch 2 9 1.09376 0.00014
# 8 Stretch 3 4 1.82844 0.00028
# 9 Stretch 3 10 1.08615 0.00017
# 10 Stretch 3 11 1.08523 0.00035
# 11 Stretch 5 12 0.96457 -0.00068
# 12 Stretch 6 13 0.96474 0.00074
# 13 Bend 1 2 3 114.60654 0.00001
# 14 Bend 1 2 5 110.32124 -0.00011
# 15 Bend 1 2 9 107.57419 -0.00011
# 16 Bend 1 6 13 107.15135 -0.00004
# 17 Bend 2 1 6 110.90712 0.00011
# 18 Bend 2 1 7 110.23692 0.00007
# 19 Bend 2 1 8 109.98141 -0.00007
# 20 Bend 2 3 4 111.97201 -0.00018
# 21 Bend 2 3 10 111.79517 0.00003
# 22 Bend 2 3 11 110.77719 -0.00008
# 23 Bend 2 5 12 108.04818 -0.00005
# 24 Bend 3 2 5 112.17381 0.00009
# 25 Bend 3 2 9 106.49457 0.00005
# 26 Bend 4 3 10 106.30658 0.00003
# 27 Bend 4 3 11 105.34619 0.00006
# 28 Bend 5 2 9 105.03167 0.00007
# 29 Bend 6 1 7 106.64184 -0.00008
# 30 Bend 6 1 8 110.98866 -0.00003
# 31 Bend 7 1 8 107.99234 -0.00000
# 32 Bend 10 3 11 110.37115 0.00015
# 33 Torsion 1 2 3 4 65.65487 -0.00002
# 34 Torsion 1 2 3 10 -53.51556 0.00005
# 35 Torsion 1 2 3 11 -177.06741 -0.00011
# 36 Torsion 1 2 5 12 -76.47394 0.00002
# 37 Torsion 2 1 6 13 47.26450 -0.00010
# 38 Torsion 3 2 1 6 175.06148 -0.00002
# 39 Torsion 3 2 1 7 57.18463 -0.00003
# 40 Torsion 3 2 1 8 -61.78491 -0.00003
# 41 Torsion 3 2 5 12 52.60671 0.00002
# 42 Torsion 4 3 2 5 -61.15255 0.00004
# 43 Torsion 4 3 2 9 -175.53142 -0.00012
# 44 Torsion 5 2 1 6 -57.18480 0.00002
# 45 Torsion 5 2 1 7 -175.06165 0.00001
# 46 Torsion 5 2 1 8 65.96881 0.00001
# 47 Torsion 5 2 3 10 179.67701 0.00010
# 48 Torsion 5 2 3 11 56.12517 -0.00005
# 49 Torsion 6 1 2 9 56.85678 -0.00001
# 50 Torsion 7 1 2 9 -61.02008 -0.00002
# 51 Torsion 7 1 6 13 167.30782 -0.00000
# 52 Torsion 8 1 2 9 -179.98961 -0.00002
# 53 Torsion 8 1 6 13 -75.30659 -0.00007
# 54 Torsion 9 2 3 10 65.29814 -0.00005
# 55 Torsion 9 2 3 11 -58.25370 -0.00021
# 56 Torsion 9 2 5 12 167.87826 0.00016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 2901.3
# Time prior to 1st pass: 2901.3
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024610396 -1.04D+03 7.56D-05 8.31D-05 2934.8
# d= 0,ls=0.0,diis 2 -729.3024733283 -1.23D-05 1.43D-05 2.79D-06 2968.2
# d= 0,ls=0.0,diis 3 -729.3024731309 1.97D-07 7.30D-06 5.82D-06 3001.7
#
#
# Total DFT energy = -729.302473130925
# One electron energy = -1616.231626202519
# Coulomb energy = 641.828356167128
# Exchange-Corr. energy = -64.376012667531
# Nuclear repulsion energy = 309.476809571996
#
# Numeric. integr. density = 57.999968023189
#
# Total iterative time = 100.4s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015594D+02
# MO Center= 9.6D-02, 1.9D+00, 9.2D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915334D+01
# MO Center= -1.4D+00, -7.5D-01, 3.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463244 5 O s
# 134 0.037279 5 O s 43 0.034608 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913409D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463334 6 O s
# 43 -0.038069 2 C s 163 0.034520 6 O s
# 14 0.034332 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025335D+01
# MO Center= 3.2D-01, -1.7D-01, 9.7D-01, r^2= 5.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.476671 3 C s 60 0.382285 3 C s
# 30 0.303753 2 C s 31 0.243450 2 C s
# 68 0.051522 3 C s 39 0.049253 2 C s
# 64 0.027458 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025309D+01
# MO Center= 1.1D-01, -5.6D-01, 5.1D-01, r^2= 5.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.476782 2 C s 31 0.381997 2 C s
# 59 -0.303768 3 C s 60 -0.243498 3 C s
# 39 0.074297 2 C s 68 -0.045762 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023047D+01
# MO Center= 6.6D-01, -6.5D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453003 1 C s
# 10 0.071367 1 C s 6 0.028603 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473436D+00
# MO Center= 9.6D-02, 1.9D+00, 9.2D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237669D+00
# MO Center= 9.6D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.184237 4 Cl py 98 0.320232 4 Cl py
# 94 -0.252212 4 Cl px 96 -0.235466 4 Cl pz
# 97 -0.068199 4 Cl px 99 -0.063669 4 Cl pz
# 101 0.050862 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228428D+00
# MO Center= 9.6D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.892460 4 Cl px 96 0.779187 4 Cl pz
# 95 0.345011 4 Cl py 97 0.241251 4 Cl px
# 99 0.210633 4 Cl pz 98 0.093267 4 Cl py
# 100 0.037709 4 Cl px 102 0.032914 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228000D+00
# MO Center= 9.6D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.927394 4 Cl pz 94 -0.813953 4 Cl px
# 99 0.250692 4 Cl pz 97 -0.220026 4 Cl px
# 102 0.039147 4 Cl pz 100 -0.034362 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057910D+00
# MO Center= -9.4D-01, -7.6D-01, -2.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.450087 5 O s 134 0.297672 5 O s
# 159 0.200136 6 O s 35 0.159602 2 C s
# 126 -0.152451 5 O s 163 0.130027 6 O s
# 125 -0.098898 5 O s 6 0.091623 1 C s
# 233 0.079798 12 H s 155 -0.068088 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026242D+00
# MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.470768 6 O s 163 0.303243 6 O s
# 130 -0.229715 5 O s 155 -0.158310 6 O s
# 134 -0.153252 5 O s 6 0.124646 1 C s
# 154 -0.102650 6 O s 43 -0.101772 2 C s
# 243 0.083355 13 H s 126 0.077392 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.717936D-01
# MO Center= 1.9D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.555792 4 Cl s 91 -0.311318 4 Cl s
# 64 0.270745 3 C s 93 0.211085 4 Cl s
# 90 -0.172572 4 Cl s 130 -0.101405 5 O s
# 60 -0.094922 3 C s 109 0.094845 4 Cl s
# 35 0.087978 2 C s 89 0.084523 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.752588D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.344299 4 Cl s 35 -0.306461 2 C s
# 6 -0.210172 1 C s 91 -0.191545 4 Cl s
# 64 -0.168194 3 C s 43 0.147292 2 C s
# 93 0.144228 4 Cl s 130 0.136132 5 O s
# 159 0.111015 6 O s 31 0.108383 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.937014D-01
# MO Center= 4.4D-01, -2.6D-01, -8.2D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318738 1 C s 64 -0.291368 3 C s
# 92 0.231599 4 Cl s 91 -0.130164 4 Cl s
# 159 -0.127877 6 O s 93 0.121219 4 Cl s
# 68 -0.112866 3 C s 2 -0.110190 1 C s
# 38 -0.109742 2 C pz 60 0.099757 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.282791D-01
# MO Center= -1.6D-01, -5.1D-01, 1.9D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.251774 2 C s 64 -0.207675 3 C s
# 43 -0.182896 2 C s 6 -0.167840 1 C s
# 92 0.158516 4 Cl s 131 0.141025 5 O px
# 132 -0.128289 5 O py 234 -0.102049 12 H s
# 93 0.099238 4 Cl s 127 0.095824 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.410426D-01
# MO Center= -3.3D-02, -8.7D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.206723 6 O px 156 0.142975 6 O px
# 43 0.136488 2 C s 164 0.133522 6 O px
# 244 -0.129781 13 H s 132 -0.122175 5 O py
# 9 -0.114612 1 C pz 8 -0.112863 1 C py
# 37 -0.110899 2 C py 67 0.106958 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.107126D-01
# MO Center= -1.2D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.171825 5 O px 36 0.158426 2 C px
# 135 -0.132176 5 O px 127 -0.116750 5 O px
# 8 -0.110903 1 C py 32 0.108291 2 C px
# 132 0.108428 5 O py 194 -0.107756 8 H s
# 234 0.107464 12 H s 204 0.100712 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.017905D-01
# MO Center= 1.3D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.202239 3 C px 214 0.161656 10 H s
# 61 0.143704 3 C px 38 -0.127493 2 C pz
# 69 0.123129 3 C px 134 0.121545 5 O s
# 132 -0.120100 5 O py 213 0.120046 10 H s
# 14 -0.118046 1 C s 37 -0.112411 2 C py
#
# Vector 20 Occ=2.000000D+00 E=-4.623148D-01
# MO Center= 2.2D-01, -4.3D-01, -4.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.151195 1 C py 104 0.148273 4 Cl py
# 160 -0.136047 6 O px 162 -0.119396 6 O pz
# 7 0.117606 1 C px 194 0.105450 8 H s
# 4 0.104441 1 C py 38 0.096097 2 C pz
# 244 0.096458 13 H s 67 0.095943 3 C pz
#
# Vector 21 Occ=2.000000D+00 E=-4.597151D-01
# MO Center= 1.5D-01, -3.6D-01, 3.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.167104 3 C pz 224 0.155086 11 H s
# 65 -0.120364 3 C px 223 0.117107 11 H s
# 63 0.116262 3 C pz 162 0.116200 6 O pz
# 71 0.115482 3 C pz 7 -0.109235 1 C px
# 166 0.097171 6 O pz 38 -0.095486 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.360129D-01
# MO Center= 5.4D-01, -1.9D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.222850 4 Cl py 161 0.171426 6 O py
# 7 -0.156388 1 C px 184 -0.147921 7 H s
# 95 -0.145510 4 Cl py 66 -0.135172 3 C py
# 165 0.135363 6 O py 9 -0.133377 1 C pz
# 93 0.126453 4 Cl s 157 0.116355 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042270D-01
# MO Center= -1.8D-01, -1.1D-01, 2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.271950 4 Cl py 131 0.191502 5 O px
# 95 -0.176507 4 Cl py 135 0.157326 5 O px
# 101 0.131762 4 Cl py 127 0.130246 5 O px
# 107 0.127386 4 Cl py 93 0.117402 4 Cl s
# 161 -0.112671 6 O py 66 -0.105540 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.671815D-01
# MO Center= -2.8D-01, -6.8D-01, -1.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.261753 2 C s 72 -0.205862 3 C s
# 132 0.183231 5 O py 162 -0.167213 6 O pz
# 204 0.162883 9 H s 37 -0.160048 2 C py
# 136 0.147384 5 O py 166 -0.148057 6 O pz
# 134 -0.145661 5 O s 128 0.128776 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.541198D-01
# MO Center= -1.6D-01, -1.1D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.183132 6 O px 163 -0.183238 6 O s
# 133 0.174174 5 O pz 137 0.159168 5 O pz
# 162 0.157558 6 O pz 164 -0.140249 6 O px
# 166 0.134892 6 O pz 132 0.133180 5 O py
# 159 -0.129618 6 O s 156 -0.128818 6 O px
#
# Vector 26 Occ=2.000000D+00 E=-3.279933D-01
# MO Center= -3.6D-02, 1.2D+00, 6.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.404794 2 C s 105 0.406054 4 Cl pz
# 108 0.282224 4 Cl pz 96 -0.252870 4 Cl pz
# 103 0.226711 4 Cl px 102 0.191441 4 Cl pz
# 72 -0.185034 3 C s 106 0.159431 4 Cl px
# 104 0.155151 4 Cl py 94 -0.140444 4 Cl px
#
# Vector 27 Occ=2.000000D+00 E=-3.209668D-01
# MO Center= 1.2D-01, 1.3D+00, 6.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.420134 4 Cl px 106 0.290687 4 Cl px
# 105 -0.282214 4 Cl pz 94 -0.260943 4 Cl px
# 100 0.197883 4 Cl px 108 -0.197668 4 Cl pz
# 96 0.175766 4 Cl pz 102 -0.133509 4 Cl pz
# 196 0.113793 8 H s 43 -0.103427 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.146618D-01
# MO Center= -4.8D-01, -4.2D-01, -2.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.300960 5 O pz 137 0.291229 5 O pz
# 103 -0.209653 4 Cl px 129 0.208249 5 O pz
# 72 0.196141 3 C s 43 -0.156706 2 C s
# 161 -0.156740 6 O py 106 -0.147981 4 Cl px
# 165 -0.135861 6 O py 94 0.129659 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.806196D-01
# MO Center= 6.6D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.282000 2 C s 162 0.248899 6 O pz
# 166 0.244364 6 O pz 161 -0.225711 6 O py
# 165 -0.211147 6 O py 14 -0.204085 1 C s
# 158 0.172368 6 O pz 105 0.161153 4 Cl pz
# 157 -0.155505 6 O py 137 -0.141439 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.879426D-02
# MO Center= 2.1D-01, 7.0D-01, 9.5D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.746067 3 C s 109 -2.199259 4 Cl s
# 43 -1.197916 2 C s 74 1.103098 3 C py
# 111 0.879818 4 Cl py 216 -0.761471 10 H s
# 196 0.625607 8 H s 68 0.553512 3 C s
# 45 -0.523621 2 C py 236 0.472124 12 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.583008D-02
# MO Center= 3.0D-01, -2.3D-01, 7.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.287552 1 C s 72 3.252527 3 C s
# 43 -1.505593 2 C s 226 -1.196623 11 H s
# 206 -0.949493 9 H s 216 -0.932953 10 H s
# 45 -0.801459 2 C py 196 -0.689595 8 H s
# 186 -0.543321 7 H s 236 -0.487688 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 6.875941D-03
# MO Center= -3.8D-01, -2.9D-02, -5.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.602695 10 H s 72 1.218594 3 C s
# 109 -1.092689 4 Cl s 73 -1.051943 3 C px
# 246 -0.973822 13 H s 46 -0.963480 2 C pz
# 236 -0.898252 12 H s 186 0.628603 7 H s
# 111 0.621431 4 Cl py 196 -0.574350 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.149773D-02
# MO Center= 3.8D-01, -5.8D-01, 4.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.801674 1 C s 226 2.575314 11 H s
# 43 -2.291908 2 C s 186 -1.774071 7 H s
# 72 -1.325624 3 C s 206 -1.244871 9 H s
# 45 -1.208714 2 C py 73 1.054081 3 C px
# 236 0.817932 12 H s 75 -0.761622 3 C pz
#
# Vector 34 Occ=0.000000D+00 E= 1.333136D-02
# MO Center= 4.5D-01, -1.2D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.826543 9 H s 45 2.233193 2 C py
# 43 -2.107699 2 C s 216 -1.345232 10 H s
# 186 -1.098770 7 H s 14 1.041555 1 C s
# 196 -1.009218 8 H s 73 0.786258 3 C px
# 226 0.763054 11 H s 205 0.757956 9 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.526013D-02
# MO Center= 2.7D-01, 5.2D-01, -2.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.479847 1 C s 43 -7.840603 2 C s
# 196 -4.062521 8 H s 226 -3.423851 11 H s
# 216 3.023141 10 H s 45 -1.935732 2 C py
# 72 1.871417 3 C s 73 -1.866568 3 C px
# 236 1.601253 12 H s 15 -1.358211 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.781808D-02
# MO Center= 6.3D-01, -3.7D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.427400 2 C s 72 -11.598601 3 C s
# 216 3.211539 10 H s 186 -2.848850 7 H s
# 75 2.608777 3 C pz 45 2.146870 2 C py
# 246 1.736675 13 H s 15 1.592764 1 C px
# 109 1.319134 4 Cl s 14 -1.298028 1 C s
#
# Vector 37 Occ=0.000000D+00 E= 4.764361D-02
# MO Center= 7.9D-01, -1.4D-01, -3.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.958618 9 H s 186 3.890869 7 H s
# 196 -3.474651 8 H s 43 3.176281 2 C s
# 226 3.154188 11 H s 45 -2.779277 2 C py
# 14 -2.247558 1 C s 75 -1.559599 3 C pz
# 16 1.428430 1 C py 17 -1.335802 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.373130D-02
# MO Center= 5.3D-01, -3.2D-01, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.380485 3 C s 43 -8.722712 2 C s
# 44 -2.706171 2 C px 75 -2.515167 3 C pz
# 186 -2.341026 7 H s 15 2.059099 1 C px
# 109 -1.972638 4 Cl s 45 -1.875294 2 C py
# 196 1.728421 8 H s 73 -1.491027 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.085667D-02
# MO Center= 2.0D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.523622 3 C s 109 -4.380231 4 Cl s
# 43 -3.113239 2 C s 111 2.394878 4 Cl py
# 74 2.273674 3 C py 73 -1.425357 3 C px
# 226 -1.419463 11 H s 44 1.406159 2 C px
# 196 -1.352158 8 H s 206 1.186042 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.051176D-02
# MO Center= 2.5D-01, -3.1D-01, 5.1D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.921325 2 C s 14 -8.809651 1 C s
# 72 -7.159719 3 C s 45 5.228229 2 C py
# 206 3.538756 9 H s 75 2.714528 3 C pz
# 17 -2.582679 1 C pz 138 -2.593996 5 O s
# 73 2.263351 3 C px 15 2.014500 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.030749D-02
# MO Center= -1.2D-01, 3.7D-01, -1.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.350617 1 C s 43 -4.501502 2 C s
# 15 -3.516339 1 C px 17 3.307571 1 C pz
# 46 2.336618 2 C pz 167 -2.331131 6 O s
# 72 -1.854310 3 C s 206 -1.831469 9 H s
# 138 -1.658533 5 O s 75 1.552297 3 C pz
#
# Vector 42 Occ=0.000000D+00 E= 9.541962D-02
# MO Center= -1.5D-01, -4.4D-01, -6.5D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.670255 2 C s 14 -8.930643 1 C s
# 72 -8.290181 3 C s 75 4.307573 3 C pz
# 16 2.868308 1 C py 167 2.409954 6 O s
# 186 2.362058 7 H s 216 -2.270413 10 H s
# 44 2.107989 2 C px 246 2.045484 13 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.001012D-01
# MO Center= 2.9D-01, -3.4D-01, 4.6D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.647608 1 C s 186 4.458318 7 H s
# 206 -4.399645 9 H s 43 3.372941 2 C s
# 216 -2.991694 10 H s 72 -2.786353 3 C s
# 109 2.621283 4 Cl s 75 2.571528 3 C pz
# 15 -2.426931 1 C px 17 2.367052 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089357D-01
# MO Center= 9.2D-01, -3.0D-01, 7.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.228803 3 C s 43 4.447898 2 C s
# 206 -3.540588 9 H s 45 -3.351543 2 C py
# 186 -2.921515 7 H s 15 2.712672 1 C px
# 14 -2.212381 1 C s 226 -2.138766 11 H s
# 216 -2.066166 10 H s 46 -1.608765 2 C pz
#
# Vector 45 Occ=0.000000D+00 E= 1.119847D-01
# MO Center= -7.0D-01, 1.1D+00, 2.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.851042 3 C s 43 7.363807 2 C s
# 44 2.879304 2 C px 236 2.747919 12 H s
# 14 -2.354713 1 C s 110 1.839508 4 Cl px
# 206 -1.721258 9 H s 112 1.564882 4 Cl pz
# 109 1.152878 4 Cl s 73 -0.830246 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164664D-01
# MO Center= 7.8D-01, 2.1D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.829405 3 C s 43 -7.165830 2 C s
# 14 3.601218 1 C s 16 -3.587240 1 C py
# 216 -2.987211 10 H s 196 2.912933 8 H s
# 109 -2.785312 4 Cl s 186 -2.663119 7 H s
# 236 1.666019 12 H s 206 -1.555091 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.195579D-01
# MO Center= 2.4D-02, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.585449 2 C s 72 -17.523492 3 C s
# 46 9.553112 2 C pz 45 7.244218 2 C py
# 73 5.297909 3 C px 74 5.301631 3 C py
# 216 -4.042702 10 H s 14 -3.411790 1 C s
# 109 -2.300392 4 Cl s 167 2.203870 6 O s
#
# Vector 48 Occ=0.000000D+00 E= 1.262262D-01
# MO Center= 9.9D-01, -3.7D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -5.942962 3 C s 226 5.666793 11 H s
# 73 5.628290 3 C px 14 5.435455 1 C s
# 216 -4.925872 10 H s 186 -4.187366 7 H s
# 45 3.873317 2 C py 43 -3.644890 2 C s
# 206 3.500851 9 H s 44 -3.180021 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.279974D-01
# MO Center= 2.3D-01, 1.1D-01, 1.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 4.744688 9 H s 45 4.516762 2 C py
# 196 -4.455751 8 H s 46 -4.376862 2 C pz
# 74 -3.539992 3 C py 109 3.493355 4 Cl s
# 226 -3.437386 11 H s 73 -3.189514 3 C px
# 186 -3.110084 7 H s 15 2.995953 1 C px
#
# Vector 50 Occ=0.000000D+00 E= 1.384492D-01
# MO Center= 2.9D-02, 5.2D-01, -8.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 34.217512 1 C s 43 -23.341799 2 C s
# 46 9.902858 2 C pz 196 -8.458257 8 H s
# 15 -5.331582 1 C px 45 -3.580943 2 C py
# 74 3.173513 3 C py 167 -3.090711 6 O s
# 17 2.419488 1 C pz 236 2.293927 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441339D-01
# MO Center= 3.9D-01, -7.4D-01, 8.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.502188 2 C s 72 -31.751854 3 C s
# 206 -7.540397 9 H s 109 7.465141 4 Cl s
# 14 -5.156846 1 C s 226 4.678776 11 H s
# 44 4.451917 2 C px 196 -3.767446 8 H s
# 46 3.414737 2 C pz 17 -3.144556 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.496490D-01
# MO Center= 8.1D-01, -6.2D-01, 3.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.147003 3 C s 14 -15.605839 1 C s
# 43 -7.663545 2 C s 45 -7.582081 2 C py
# 186 7.588849 7 H s 75 -6.803294 3 C pz
# 46 -6.732186 2 C pz 17 -5.889244 1 C pz
# 216 -5.902028 10 H s 226 5.866083 11 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.649419D-01
# MO Center= 1.2D-01, -3.7D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -20.120335 2 C s 14 18.807263 1 C s
# 72 -8.122225 3 C s 46 7.626134 2 C pz
# 109 7.201836 4 Cl s 17 5.392430 1 C pz
# 138 4.147806 5 O s 45 -3.935368 2 C py
# 75 3.339638 3 C pz 226 -2.913878 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.742434D-01
# MO Center= 2.9D-01, -1.1D-01, -3.2D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 41.893716 2 C s 14 -20.319842 1 C s
# 72 -12.699655 3 C s 44 6.069379 2 C px
# 75 5.629574 3 C pz 74 5.326863 3 C py
# 17 -4.679956 1 C pz 196 -4.474196 8 H s
# 109 -4.177946 4 Cl s 45 3.597883 2 C py
#
# Vector 55 Occ=0.000000D+00 E= 1.772277D-01
# MO Center= 5.0D-01, -1.7D-01, 3.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.202154 2 C s 109 -14.995304 4 Cl s
# 14 -13.401746 1 C s 74 8.205746 3 C py
# 44 7.224132 2 C px 72 5.705188 3 C s
# 17 -5.207315 1 C pz 196 -5.110990 8 H s
# 111 4.615008 4 Cl py 16 4.447021 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.843034D-01
# MO Center= 2.8D-02, -9.7D-01, -8.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.331411 2 C s 14 -17.170678 1 C s
# 72 -13.653282 3 C s 45 8.297167 2 C py
# 15 4.992295 1 C px 186 -4.935168 7 H s
# 17 -4.105706 1 C pz 206 3.657502 9 H s
# 196 3.480873 8 H s 16 -2.515936 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.013146D-01
# MO Center= -1.4D-01, -4.4D-01, -3.7D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 23.541462 2 C s 72 -17.917405 3 C s
# 14 -6.030805 1 C s 73 4.709441 3 C px
# 46 4.551906 2 C pz 75 4.329943 3 C pz
# 45 4.012686 2 C py 216 -3.268309 10 H s
# 74 3.180944 3 C py 196 2.939290 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.178827D-01
# MO Center= 1.6D-01, -4.9D-01, -2.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.778594 2 C s 72 -19.515769 3 C s
# 74 7.324036 3 C py 109 -6.607026 4 Cl s
# 45 6.350713 2 C py 46 4.741249 2 C pz
# 75 4.636491 3 C pz 44 3.726186 2 C px
# 10 3.558949 1 C s 73 2.941210 3 C px
#
# Vector 59 Occ=0.000000D+00 E= 2.244766D-01
# MO Center= -3.5D-01, -2.7D-01, -2.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.669354 2 C s 14 -22.991093 1 C s
# 72 -18.631727 3 C s 109 6.853807 4 Cl s
# 39 -5.436187 2 C s 46 -5.138206 2 C pz
# 45 4.763167 2 C py 17 -4.410696 1 C pz
# 15 3.766937 1 C px 75 3.312384 3 C pz
#
# Vector 60 Occ=0.000000D+00 E= 2.288994D-01
# MO Center= -2.2D-01, -6.6D-01, -5.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.358373 1 C s 43 -18.398925 2 C s
# 46 8.301009 2 C pz 17 5.719227 1 C pz
# 72 -5.704684 3 C s 109 -4.303750 4 Cl s
# 45 3.029885 2 C py 93 2.528408 4 Cl s
# 74 2.499959 3 C py 75 2.440624 3 C pz
#
# Vector 61 Occ=0.000000D+00 E= 2.387145D-01
# MO Center= 5.8D-02, -7.3D-01, -6.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.904750 3 C s 43 15.586003 2 C s
# 14 -9.041874 1 C s 46 5.912535 2 C pz
# 10 -5.801136 1 C s 73 5.613247 3 C px
# 226 4.681507 11 H s 39 4.567867 2 C s
# 109 3.194774 4 Cl s 74 3.081423 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.488096D-01
# MO Center= 1.9D-01, -3.0D-01, -3.4D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.692326 1 C s 43 -23.664371 2 C s
# 72 9.075664 3 C s 68 6.065714 3 C s
# 45 -5.468321 2 C py 17 4.285937 1 C pz
# 39 -4.135357 2 C s 15 -3.719952 1 C px
# 46 3.365396 2 C pz 109 3.138445 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 2.560379D-01
# MO Center= -1.9D-01, -7.2D-01, -7.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 24.290240 3 C s 43 -17.177148 2 C s
# 109 -6.922677 4 Cl s 75 -5.575397 3 C pz
# 45 -4.623030 2 C py 44 -3.276989 2 C px
# 215 -2.175316 10 H s 195 2.124051 8 H s
# 138 2.109659 5 O s 15 2.086256 1 C px
#
# Vector 64 Occ=0.000000D+00 E= 2.672104D-01
# MO Center= 3.1D-02, -9.4D-01, 4.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 24.028194 3 C s 14 -17.428514 1 C s
# 109 -7.627684 4 Cl s 46 -7.122572 2 C pz
# 206 7.053157 9 H s 45 6.602756 2 C py
# 205 4.308924 9 H s 43 -4.114236 2 C s
# 216 -4.070088 10 H s 75 -3.940022 3 C pz
#
# Vector 65 Occ=0.000000D+00 E= 2.696794D-01
# MO Center= -2.5D-02, -3.0D-01, -8.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 28.737236 3 C s 14 -24.250470 1 C s
# 109 -8.684518 4 Cl s 46 -6.222003 2 C pz
# 75 -5.226298 3 C pz 17 -5.094909 1 C pz
# 195 4.357591 8 H s 215 -2.989561 10 H s
# 196 2.868253 8 H s 43 -2.839215 2 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.908300D-01
# MO Center= 2.2D-01, -7.5D-01, -7.9D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.239240 3 C s 43 -25.653945 2 C s
# 109 -13.690915 4 Cl s 45 -5.817063 2 C py
# 15 -5.101914 1 C px 73 -4.687200 3 C px
# 75 -4.617391 3 C pz 225 -3.705778 11 H s
# 186 3.636833 7 H s 74 3.529285 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014853D-01
# MO Center= 2.5D-01, -1.2D+00, -1.6D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.099886 2 C s 14 -12.712321 1 C s
# 72 -9.004077 3 C s 17 -7.634522 1 C pz
# 44 6.779667 2 C px 196 -5.362535 8 H s
# 74 5.189375 3 C py 186 4.836221 7 H s
# 46 4.132418 2 C pz 15 -3.914204 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154427D-01
# MO Center= 9.7D-03, -7.6D-01, -3.7D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.935975 3 C s 109 -11.177963 4 Cl s
# 43 9.767636 2 C s 45 6.478733 2 C py
# 46 -5.304736 2 C pz 14 -5.137942 1 C s
# 206 4.529816 9 H s 215 -3.621665 10 H s
# 44 3.496189 2 C px 185 -3.381283 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.469594D-01
# MO Center= -2.5D-01, -1.6D+00, -4.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.484014 1 C s 43 -17.671197 2 C s
# 45 9.703309 2 C py 46 8.042736 2 C pz
# 206 7.133079 9 H s 186 -4.869758 7 H s
# 72 -4.720583 3 C s 140 -4.643594 5 O py
# 235 4.273921 12 H s 16 -4.174260 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.489714D-01
# MO Center= -4.1D-01, -9.6D-01, -2.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.946551 2 C s 138 -9.472478 5 O s
# 186 -5.367786 7 H s 167 -4.904558 6 O s
# 109 -4.633973 4 Cl s 15 4.348553 1 C px
# 72 4.304963 3 C s 39 4.028933 2 C s
# 16 -3.937080 1 C py 45 3.481066 2 C py
#
# Vector 71 Occ=0.000000D+00 E= 3.536917D-01
# MO Center= -4.7D-01, -8.5D-01, -9.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.441192 2 C s 72 -12.124704 3 C s
# 167 11.518434 6 O s 14 -7.979070 1 C s
# 245 -6.807478 13 H s 15 5.054266 1 C px
# 46 4.864092 2 C pz 138 4.659881 5 O s
# 45 4.361343 2 C py 235 -4.331272 12 H s
#
# Vector 72 Occ=0.000000D+00 E= 3.729133D-01
# MO Center= -9.0D-02, -4.1D-01, -2.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.551279 2 C s 14 -20.100012 1 C s
# 138 -11.925191 5 O s 45 8.738697 2 C py
# 167 6.945240 6 O s 72 -5.231159 3 C s
# 109 -4.949204 4 Cl s 206 4.904392 9 H s
# 73 -4.455651 3 C px 235 4.253622 12 H s
#
# Vector 73 Occ=0.000000D+00 E= 3.822500D-01
# MO Center= 1.7D-01, 1.2D+00, 5.4D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.098760 3 C s 39 -8.918604 2 C s
# 14 -7.729992 1 C s 46 -4.757704 2 C pz
# 43 3.854086 2 C s 44 -2.747298 2 C px
# 35 2.651774 2 C s 109 -2.485353 4 Cl s
# 45 2.469428 2 C py 196 2.409451 8 H s
#
# Vector 74 Occ=0.000000D+00 E= 3.974734D-01
# MO Center= 5.7D-02, 4.7D-01, -7.8D-03, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.995702 1 C s 138 -5.951234 5 O s
# 39 5.232534 2 C s 72 5.085160 3 C s
# 109 -4.367478 4 Cl s 196 -3.674903 8 H s
# 15 -3.357721 1 C px 68 -3.008352 3 C s
# 46 2.788886 2 C pz 195 -2.475253 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081015D-01
# MO Center= 1.2D-01, 6.6D-01, 4.1D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.071572 1 C s 43 -10.872351 2 C s
# 45 -8.787164 2 C py 196 -5.763318 8 H s
# 73 -5.151005 3 C px 206 -4.955860 9 H s
# 15 -4.714778 1 C px 39 4.671284 2 C s
# 10 4.230708 1 C s 16 4.078445 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.256118D-01
# MO Center= 1.1D-01, 5.9D-01, 4.6D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.555962 2 C s 109 -7.375188 4 Cl s
# 72 5.275762 3 C s 14 -4.611088 1 C s
# 68 4.300603 3 C s 138 -3.537451 5 O s
# 74 3.307539 3 C py 45 2.949697 2 C py
# 215 -2.738000 10 H s 44 2.002124 2 C px
#
# Vector 77 Occ=0.000000D+00 E= 4.374560D-01
# MO Center= 1.6D-01, 5.7D-01, 5.6D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.413109 2 C s 68 -6.798682 3 C s
# 43 -5.966581 2 C s 10 -4.395636 1 C s
# 72 4.171209 3 C s 235 -2.890265 12 H s
# 75 -2.859434 3 C pz 46 -2.738249 2 C pz
# 138 2.534684 5 O s 74 -2.238084 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.528292D-01
# MO Center= 2.0D-01, 1.0D+00, 7.6D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.513982 1 C s 72 -10.595724 3 C s
# 43 -9.403451 2 C s 109 8.003267 4 Cl s
# 68 -4.673592 3 C s 45 -3.228247 2 C py
# 10 2.751550 1 C s 138 2.718807 5 O s
# 167 -2.714012 6 O s 46 2.487469 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.628816D-01
# MO Center= -1.3D-01, 8.2D-01, -1.4D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.387970 3 C s 68 5.981903 3 C s
# 43 -4.969681 2 C s 39 -4.392128 2 C s
# 138 3.648127 5 O s 235 -3.383384 12 H s
# 109 -2.726579 4 Cl s 185 1.631946 7 H s
# 64 -1.616035 3 C s 108 -1.550423 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.658932D-01
# MO Center= -1.1D-01, 1.2D+00, 8.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.092851 2 C s 72 -8.334319 3 C s
# 68 -3.566326 3 C s 39 -3.177673 2 C s
# 14 -3.146974 1 C s 75 3.028427 3 C pz
# 10 2.794400 1 C s 216 2.571389 10 H s
# 226 -2.572252 11 H s 73 -2.524824 3 C px
#
# Vector 81 Occ=0.000000D+00 E= 4.753970D-01
# MO Center= 2.9D-01, -4.9D-01, -2.4D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.621782 1 C s 43 -13.956049 2 C s
# 10 12.358799 1 C s 167 -8.045346 6 O s
# 39 -5.385357 2 C s 196 -4.477591 8 H s
# 68 -4.422497 3 C s 6 -3.702013 1 C s
# 45 -3.323215 2 C py 195 -2.991902 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.979100D-01
# MO Center= 5.0D-01, 5.6D-01, 4.6D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.540623 2 C s 72 -13.141419 3 C s
# 14 -12.195572 1 C s 68 -6.340278 3 C s
# 109 4.700906 4 Cl s 10 -3.917891 1 C s
# 17 -3.927503 1 C pz 45 3.865383 2 C py
# 226 3.601089 11 H s 73 3.394657 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.084239D-01
# MO Center= 4.4D-01, -3.8D-01, 3.8D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.495549 3 C s 43 -18.154085 2 C s
# 39 5.325229 2 C s 68 -4.759340 3 C s
# 45 -4.419179 2 C py 46 -3.107413 2 C pz
# 42 2.748473 2 C pz 14 2.439611 1 C s
# 109 -2.291155 4 Cl s 11 -2.236637 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.213288D-01
# MO Center= 6.0D-01, -1.7D-01, 3.8D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.462252 2 C s 14 -16.932188 1 C s
# 72 -13.928517 3 C s 10 -12.045402 1 C s
# 68 -6.155924 3 C s 45 5.433780 2 C py
# 39 4.355197 2 C s 138 -3.619485 5 O s
# 74 3.553216 3 C py 167 3.551166 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.259300D-01
# MO Center= -3.7D-02, -3.2D-01, 4.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -8.084110 2 C s 10 7.398855 1 C s
# 72 7.124439 3 C s 14 4.655797 1 C s
# 235 4.235357 12 H s 138 -3.667479 5 O s
# 45 -3.125575 2 C py 225 3.022100 11 H s
# 109 -2.264178 4 Cl s 206 -2.271213 9 H s
#
# Vector 86 Occ=0.000000D+00 E= 5.390067D-01
# MO Center= 3.6D-01, -3.9D-01, -1.8D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.919050 1 C s 93 4.011113 4 Cl s
# 245 -3.791351 13 H s 68 3.744251 3 C s
# 39 3.442717 2 C s 72 -3.058591 3 C s
# 216 2.944658 10 H s 10 -2.846747 1 C s
# 185 1.949066 7 H s 43 -1.919790 2 C s
#
# Vector 87 Occ=0.000000D+00 E= 5.472947D-01
# MO Center= 2.4D-01, -2.4D-01, -4.2D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.962510 2 C s 72 -13.006357 3 C s
# 14 -12.002088 1 C s 39 7.565183 2 C s
# 45 6.072852 2 C py 109 -4.051016 4 Cl s
# 68 -3.548304 3 C s 138 -2.941873 5 O s
# 15 2.869053 1 C px 74 2.811903 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.538412D-01
# MO Center= 8.5D-02, -3.8D-01, 2.0D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.561595 2 C s 14 -9.032878 1 C s
# 39 -8.197833 2 C s 109 -6.982818 4 Cl s
# 10 6.799892 1 C s 138 -4.067009 5 O s
# 45 4.014466 2 C py 42 3.408620 2 C pz
# 235 3.107987 12 H s 68 3.072474 3 C s
#
# Vector 89 Occ=0.000000D+00 E= 5.767435D-01
# MO Center= 1.0D-01, 5.3D-02, 2.1D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.192402 3 C s 68 10.190770 3 C s
# 109 -8.307479 4 Cl s 10 -7.432850 1 C s
# 43 -5.848715 2 C s 225 -4.127806 11 H s
# 215 -3.931996 10 H s 235 3.696814 12 H s
# 45 -3.522074 2 C py 75 -3.393181 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.817895D-01
# MO Center= 4.7D-01, -4.0D-01, -3.1D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -9.976752 3 C s 43 9.771479 2 C s
# 39 -6.653912 2 C s 14 -6.246603 1 C s
# 13 4.430269 1 C pz 45 3.497406 2 C py
# 93 3.333421 4 Cl s 15 3.024157 1 C px
# 40 -2.828592 2 C px 225 2.549998 11 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.914640D-01
# MO Center= 7.2D-02, -2.7D-01, 6.1D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -10.850707 3 C s 43 -10.278289 2 C s
# 14 10.013481 1 C s 68 -8.697051 3 C s
# 45 -7.733612 2 C py 39 6.924415 2 C s
# 93 5.617963 4 Cl s 215 5.325121 10 H s
# 46 4.877057 2 C pz 109 4.077745 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.024137D-01
# MO Center= 5.2D-01, -6.4D-01, 4.7D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.876756 1 C s 10 11.500733 1 C s
# 43 -6.772590 2 C s 72 5.223108 3 C s
# 39 -4.844416 2 C s 185 -4.025348 7 H s
# 225 -3.949078 11 H s 138 -3.685425 5 O s
# 245 -3.259951 13 H s 69 -2.771380 3 C px
#
# Vector 93 Occ=0.000000D+00 E= 6.187443D-01
# MO Center= 4.4D-02, -4.4D-01, 1.2D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.827714 2 C s 72 -11.689765 3 C s
# 39 10.830887 2 C s 14 -9.888002 1 C s
# 205 -6.358256 9 H s 93 -4.041704 4 Cl s
# 206 -4.011750 9 H s 109 3.844714 4 Cl s
# 10 -3.273617 1 C s 235 -3.145826 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.277479D-01
# MO Center= 3.5D-01, -1.1D-01, -1.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.121178 1 C s 43 -10.385339 2 C s
# 68 6.964181 3 C s 46 6.086431 2 C pz
# 93 5.226315 4 Cl s 17 4.193666 1 C pz
# 72 -4.133633 3 C s 109 -3.940762 4 Cl s
# 42 -3.665133 2 C pz 74 3.226494 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.464215D-01
# MO Center= 3.1D-01, -5.6D-01, -2.9D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.051649 3 C s 43 17.644799 2 C s
# 109 6.272996 4 Cl s 14 -5.462086 1 C s
# 215 3.777084 10 H s 75 3.630278 3 C pz
# 44 3.352970 2 C px 39 -3.316819 2 C s
# 138 -2.898790 5 O s 11 -2.869963 1 C px
#
# Vector 96 Occ=0.000000D+00 E= 6.516474D-01
# MO Center= 2.1D-01, 5.5D-02, -3.7D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.924029 1 C s 39 5.530133 2 C s
# 10 4.961462 1 C s 195 -4.802621 8 H s
# 167 -4.430158 6 O s 43 3.294491 2 C s
# 68 -2.778512 3 C s 205 -2.784294 9 H s
# 93 2.274525 4 Cl s 109 -2.265636 4 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 6.734996D-01
# MO Center= 1.8D-01, -1.2D-02, 1.6D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.553681 1 C s 39 13.975022 2 C s
# 43 -12.786703 2 C s 72 -10.587965 3 C s
# 109 8.638546 4 Cl s 93 -4.744605 4 Cl s
# 17 4.138084 1 C pz 74 -3.981086 3 C py
# 138 -3.542767 5 O s 44 -3.514106 2 C px
#
# Vector 98 Occ=0.000000D+00 E= 6.892737D-01
# MO Center= 5.9D-02, -5.3D-01, -3.5D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.899516 1 C s 167 -9.152866 6 O s
# 68 7.200132 3 C s 138 -6.502389 5 O s
# 43 4.161731 2 C s 72 4.078949 3 C s
# 6 -4.053453 1 C s 40 -3.939023 2 C px
# 245 3.817907 13 H s 45 -3.389954 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.031670D-01
# MO Center= 1.5D-02, -3.7D-01, 5.7D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.021376 3 C s 43 -18.027360 2 C s
# 39 16.298566 2 C s 68 -9.154687 3 C s
# 138 -4.816108 5 O s 46 -4.524285 2 C pz
# 109 -4.535393 4 Cl s 35 -4.361660 2 C s
# 75 -3.959836 3 C pz 14 -3.856275 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 7.269149D-01
# MO Center= -6.7D-02, -7.4D-01, -6.6D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.317542 2 C s 14 -7.877310 1 C s
# 10 6.392754 1 C s 72 -5.456600 3 C s
# 39 -2.922102 2 C s 17 -2.731991 1 C pz
# 45 2.740487 2 C py 46 -2.318466 2 C pz
# 163 -2.260430 6 O s 235 -2.220922 12 H s
#
# Vector 101 Occ=0.000000D+00 E= 7.483327D-01
# MO Center= 2.3D-03, 1.1D-01, 6.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -7.186439 2 C s 39 6.992855 2 C s
# 138 -6.845335 5 O s 14 6.638877 1 C s
# 10 4.742764 1 C s 72 4.393737 3 C s
# 167 -4.141207 6 O s 68 3.050367 3 C s
# 235 3.003144 12 H s 69 -2.512110 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.141201D-01
# MO Center= -3.9D-01, -1.5D-01, 1.1D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -10.931054 2 C s 10 10.248139 1 C s
# 68 6.197782 3 C s 14 5.717671 1 C s
# 43 -4.518490 2 C s 72 -4.526094 3 C s
# 167 -2.941015 6 O s 6 -2.920944 1 C s
# 35 2.164889 2 C s 109 2.129856 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.391676D-01
# MO Center= 1.4D-02, 5.0D-01, 4.8D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.940489 3 C s 93 7.336259 4 Cl s
# 43 -6.735227 2 C s 68 -4.669488 3 C s
# 138 4.304173 5 O s 45 -3.706106 2 C py
# 92 -2.828704 4 Cl s 41 -2.720601 2 C py
# 167 -2.391899 6 O s 40 2.269456 2 C px
#
# Vector 104 Occ=0.000000D+00 E= 8.515343D-01
# MO Center= 2.8D-01, -3.4D-01, -2.7D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.528793 2 C s 10 -10.102945 1 C s
# 93 -5.087841 4 Cl s 35 -3.290615 2 C s
# 72 -3.008499 3 C s 13 -2.529478 1 C pz
# 6 2.423030 1 C s 68 2.383899 3 C s
# 92 1.902517 4 Cl s 56 -1.888359 2 C dyy
#
# Vector 105 Occ=0.000000D+00 E= 8.595118D-01
# MO Center= 1.2D-02, 1.1D-01, 2.3D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.745993 3 C s 39 -6.711165 2 C s
# 14 4.330392 1 C s 45 -4.011973 2 C py
# 43 -3.935333 2 C s 64 -3.212783 3 C s
# 41 -3.047839 2 C py 167 -2.891617 6 O s
# 71 -2.311890 3 C pz 206 -2.202439 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.031383D-01
# MO Center= 1.0D-01, -7.3D-01, -3.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.835805 1 C s 43 -6.494572 2 C s
# 39 -5.651968 2 C s 72 5.526904 3 C s
# 14 4.036157 1 C s 42 3.811769 2 C pz
# 45 -3.372644 2 C py 6 -3.291914 1 C s
# 167 -3.206182 6 O s 13 2.807098 1 C pz
#
# Vector 107 Occ=0.000000D+00 E= 9.184606D-01
# MO Center= -9.7D-02, -4.0D-01, 1.4D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.550955 2 C s 68 -6.285800 3 C s
# 138 -4.952606 5 O s 10 -4.177685 1 C s
# 93 4.001953 4 Cl s 45 3.812759 2 C py
# 43 2.881715 2 C s 134 2.839432 5 O s
# 41 2.700649 2 C py 109 -2.653661 4 Cl s
#
# Vector 108 Occ=0.000000D+00 E= 9.358120D-01
# MO Center= 3.0D-01, -4.9D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.915058 2 C s 72 -5.088938 3 C s
# 14 -4.325990 1 C s 93 2.552280 4 Cl s
# 40 -2.503896 2 C px 167 2.469622 6 O s
# 134 -2.282060 5 O s 11 2.005495 1 C px
# 13 1.821960 1 C pz 71 1.724792 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.873994D-01
# MO Center= -2.2D-01, -8.7D-01, -6.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.312075 2 C s 72 6.133564 3 C s
# 109 -4.434436 4 Cl s 42 -3.148562 2 C pz
# 138 -2.981555 5 O s 10 -2.797982 1 C s
# 13 -2.805041 1 C pz 41 2.713123 2 C py
# 167 -2.590620 6 O s 164 -2.390672 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.001965D+00
# MO Center= 3.0D-01, -4.7D-01, -1.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.718334 3 C s 10 4.923672 1 C s
# 68 -3.773052 3 C s 12 -3.552266 1 C py
# 134 -3.521420 5 O s 43 -3.228171 2 C s
# 14 2.791932 1 C s 69 2.739148 3 C px
# 167 -2.636856 6 O s 163 -2.238730 6 O s
#
# Vector 111 Occ=0.000000D+00 E= 1.026813D+00
# MO Center= -2.0D-01, -5.1D-01, -6.0D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.957852 2 C s 138 -6.110743 5 O s
# 14 -3.435401 1 C s 167 -3.160907 6 O s
# 40 -3.093790 2 C px 45 2.847094 2 C py
# 109 -2.599865 4 Cl s 46 -2.557667 2 C pz
# 72 2.467189 3 C s 71 -2.018025 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.038118D+00
# MO Center= -4.0D-01, -6.0D-01, -3.4D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.669487 2 C s 14 -8.983812 1 C s
# 10 -4.899190 1 C s 39 4.839373 2 C s
# 93 -3.808855 4 Cl s 46 -3.699018 2 C pz
# 163 2.817638 6 O s 134 -2.760132 5 O s
# 40 -2.462987 2 C px 69 2.315059 3 C px
#
# Vector 113 Occ=0.000000D+00 E= 1.077186D+00
# MO Center= 3.7D-01, -4.6D-01, -2.0D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.578677 2 C s 39 5.270235 2 C s
# 68 -3.861055 3 C s 138 -3.030320 5 O s
# 41 2.822281 2 C py 42 -2.748297 2 C pz
# 10 -2.616484 1 C s 93 2.457916 4 Cl s
# 11 2.441785 1 C px 72 -2.432177 3 C s
#
# Vector 114 Occ=0.000000D+00 E= 1.088480D+00
# MO Center= -4.9D-02, -8.4D-01, -4.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.151407 2 C s 138 -3.820140 5 O s
# 72 -3.737506 3 C s 10 3.703418 1 C s
# 163 3.439417 6 O s 68 -3.316301 3 C s
# 206 -2.759898 9 H s 45 -2.431327 2 C py
# 167 -2.244494 6 O s 93 2.053966 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.098392D+00
# MO Center= 1.2D-01, -7.8D-01, -6.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 24.291321 2 C s 14 -18.159794 1 C s
# 10 -7.183496 1 C s 167 6.775021 6 O s
# 138 -6.521658 5 O s 39 5.908485 2 C s
# 72 -5.729962 3 C s 45 5.305757 2 C py
# 68 -4.327861 3 C s 134 3.500700 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.102764D+00
# MO Center= 2.5D-01, -6.9D-01, -2.9D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.051983 1 C s 43 -7.901766 2 C s
# 10 4.008785 1 C s 134 2.999613 5 O s
# 46 2.855097 2 C pz 45 -2.044258 2 C py
# 11 -2.000076 1 C px 93 1.817745 4 Cl s
# 196 -1.556675 8 H s 6 -1.533763 1 C s
#
# Vector 117 Occ=0.000000D+00 E= 1.116663D+00
# MO Center= -6.5D-01, -8.5D-01, 5.9D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.793133 2 C s 14 -8.080225 1 C s
# 138 -7.878948 5 O s 45 3.889622 2 C py
# 10 -3.240409 1 C s 39 2.651140 2 C s
# 109 -2.460153 4 Cl s 134 2.454359 5 O s
# 15 2.046577 1 C px 72 -1.923466 3 C s
#
# Vector 118 Occ=0.000000D+00 E= 1.122831D+00
# MO Center= 6.4D-02, -8.6D-01, -5.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.151372 2 C s 10 -7.216389 1 C s
# 43 6.613793 2 C s 68 -4.926694 3 C s
# 14 -3.456738 1 C s 134 -2.288081 5 O s
# 42 -2.152445 2 C pz 163 2.124617 6 O s
# 72 -2.059607 3 C s 64 1.948853 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149458D+00
# MO Center= 2.5D-01, -8.4D-01, -8.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.692685 2 C s 14 9.768446 1 C s
# 163 8.173013 6 O s 10 -6.440872 1 C s
# 167 -4.238527 6 O s 138 3.171780 5 O s
# 46 2.713695 2 C pz 11 2.598151 1 C px
# 159 -2.056483 6 O s 39 1.921261 2 C s
#
# Vector 120 Occ=0.000000D+00 E= 1.155289D+00
# MO Center= -1.7D-01, -6.6D-01, 2.4D-03, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.620274 2 C s 43 3.362373 2 C s
# 41 -3.328927 2 C py 68 2.948243 3 C s
# 10 -2.848975 1 C s 71 -2.067698 3 C pz
# 205 -1.921725 9 H s 138 -1.619045 5 O s
# 70 -1.589636 3 C py 12 1.553221 1 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177030D+00
# MO Center= -1.3D-01, -1.2D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.969284 2 C s 72 -9.332824 3 C s
# 10 -8.300034 1 C s 39 6.579435 2 C s
# 14 -5.393712 1 C s 68 -4.987184 3 C s
# 44 3.911498 2 C px 167 3.613042 6 O s
# 46 3.448609 2 C pz 134 -3.272486 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.191358D+00
# MO Center= -1.6D-01, -6.2D-01, -2.6D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.229771 2 C s 163 -6.042022 6 O s
# 72 -5.479484 3 C s 45 4.674759 2 C py
# 14 -4.086547 1 C s 134 -3.333700 5 O s
# 68 -2.986248 3 C s 167 2.973980 6 O s
# 15 2.873489 1 C px 41 2.786992 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.215490D+00
# MO Center= 3.1D-01, -4.5D-01, 1.8D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.109989 3 C s 14 5.135697 1 C s
# 10 5.088948 1 C s 43 -4.969408 2 C s
# 138 -4.507910 5 O s 68 4.392806 3 C s
# 39 -3.774303 2 C s 134 3.481547 5 O s
# 109 -2.556111 4 Cl s 167 -2.519724 6 O s
#
# Vector 124 Occ=0.000000D+00 E= 1.221267D+00
# MO Center= 3.2D-01, -5.9D-01, -4.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.546809 3 C s 72 7.013506 3 C s
# 134 -5.653271 5 O s 40 -4.425648 2 C px
# 43 -3.923689 2 C s 10 2.906157 1 C s
# 71 -2.784106 3 C pz 12 -2.528926 1 C py
# 64 -2.367954 3 C s 82 -2.164259 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.227783D+00
# MO Center= 1.9D-01, -4.0D-01, 3.2D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.715745 1 C s 39 -6.225683 2 C s
# 68 3.405795 3 C s 14 3.312471 1 C s
# 40 3.286107 2 C px 43 -2.610536 2 C s
# 41 -2.590102 2 C py 11 -2.575230 1 C px
# 70 2.586408 3 C py 6 -2.539342 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.264711D+00
# MO Center= 1.7D-02, -5.9D-01, -1.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.175488 3 C s 43 -6.926826 2 C s
# 68 6.428551 3 C s 134 3.236390 5 O s
# 42 -2.952006 2 C pz 11 2.544657 1 C px
# 109 -2.333688 4 Cl s 225 -1.966086 11 H s
# 14 1.750791 1 C s 64 -1.532151 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272325D+00
# MO Center= 3.4D-01, -4.7D-01, 1.3D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.124734 2 C s 39 4.600261 2 C s
# 134 -3.452824 5 O s 68 -3.380785 3 C s
# 138 -3.288657 5 O s 14 -3.019056 1 C s
# 40 -2.893874 2 C px 10 2.741450 1 C s
# 93 -2.126380 4 Cl s 64 2.095571 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.310293D+00
# MO Center= 2.8D-01, -3.0D-01, -2.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.871341 1 C s 43 -4.036081 2 C s
# 35 -2.450577 2 C s 70 -2.398701 3 C py
# 46 2.149110 2 C pz 58 -2.154939 2 C dzz
# 13 2.053893 1 C pz 72 2.042773 3 C s
# 196 -1.840817 8 H s 42 -1.815914 2 C pz
#
# Vector 129 Occ=0.000000D+00 E= 1.315630D+00
# MO Center= 3.0D-01, -4.5D-01, -2.5D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.906045 3 C s 43 7.204401 2 C s
# 10 -6.987153 1 C s 14 -4.769953 1 C s
# 71 -4.048305 3 C pz 64 -3.965192 3 C s
# 72 -3.282985 3 C s 85 -2.736140 3 C dyy
# 13 -2.549922 1 C pz 6 2.386713 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.322064D+00
# MO Center= 3.9D-01, -4.1D-01, -1.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.678078 1 C s 10 7.012225 1 C s
# 43 -5.563268 2 C s 72 -5.406194 3 C s
# 39 -3.898221 2 C s 41 -3.855202 2 C py
# 215 3.041504 10 H s 13 2.999509 1 C pz
# 109 2.972637 4 Cl s 93 2.955897 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.364617D+00
# MO Center= 2.4D-01, -5.2D-01, -3.8D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.563815 2 C s 68 -5.246170 3 C s
# 43 -4.784622 2 C s 134 4.329565 5 O s
# 13 4.068126 1 C pz 42 3.494405 2 C pz
# 71 3.419925 3 C pz 163 3.343886 6 O s
# 167 2.952631 6 O s 12 2.718811 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391059D+00
# MO Center= 1.7D-01, -3.9D-01, -2.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.233626 2 C s 163 -3.926168 6 O s
# 10 -3.771256 1 C s 72 -3.652540 3 C s
# 68 3.605160 3 C s 39 2.409017 2 C s
# 6 2.302140 1 C s 195 2.201172 8 H s
# 29 2.163065 1 C dzz 69 -2.062065 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 1.399614D+00
# MO Center= 1.2D-01, -5.4D-01, -2.2D-03, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.324155 1 C s 68 4.541583 3 C s
# 134 -4.139846 5 O s 6 -4.073209 1 C s
# 163 3.427752 6 O s 14 3.036886 1 C s
# 45 -3.045706 2 C py 27 -2.907834 1 C dyy
# 43 -2.879257 2 C s 29 -2.795375 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.411673D+00
# MO Center= -4.7D-03, -7.9D-01, -3.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.411113 1 C s 43 -6.136049 2 C s
# 39 -5.650674 2 C s 68 5.649464 3 C s
# 14 3.808188 1 C s 235 3.191172 12 H s
# 167 -3.010229 6 O s 163 -2.975115 6 O s
# 245 2.924071 13 H s 41 -2.720681 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.424737D+00
# MO Center= 9.1D-02, -8.8D-01, -4.9D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.874421 1 C s 14 8.866769 1 C s
# 72 -5.448895 3 C s 43 -4.118102 2 C s
# 167 -3.111212 6 O s 134 -3.086580 5 O s
# 6 -2.923774 1 C s 109 2.907683 4 Cl s
# 68 2.850200 3 C s 40 -2.513972 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457651D+00
# MO Center= 3.5D-01, -6.7D-01, 1.1D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.705557 3 C s 10 4.360565 1 C s
# 194 3.528378 8 H s 138 3.062223 5 O s
# 27 -2.626435 1 C dyy 163 2.543730 6 O s
# 6 -2.480923 1 C s 42 2.357733 2 C pz
# 12 -2.338334 1 C py 40 2.308306 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 1.463873D+00
# MO Center= 2.6D-01, -6.6D-01, 1.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.887893 2 C s 68 -5.030549 3 C s
# 10 4.794016 1 C s 205 -3.398205 9 H s
# 72 -2.949834 3 C s 64 2.472695 3 C s
# 206 -2.460273 9 H s 11 -2.404597 1 C px
# 45 -2.322897 2 C py 87 2.246311 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 1.468599D+00
# MO Center= -3.4D-01, -5.4D-01, 2.5D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.426730 3 C s 39 -4.110230 2 C s
# 42 3.922043 2 C pz 235 3.396261 12 H s
# 64 -3.014665 3 C s 134 -2.760524 5 O s
# 43 2.717566 2 C s 82 -2.575186 3 C dxx
# 6 2.536272 1 C s 35 2.512519 2 C s
#
# Vector 139 Occ=0.000000D+00 E= 1.482518D+00
# MO Center= 3.7D-01, -3.6D-01, -4.7D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.925810 1 C s 72 -5.014760 3 C s
# 39 -3.948578 2 C s 11 3.490310 1 C px
# 46 2.865052 2 C pz 68 -2.747124 3 C s
# 134 2.755535 5 O s 40 2.578554 2 C px
# 10 -2.507259 1 C s 41 -2.493662 2 C py
#
# Vector 140 Occ=0.000000D+00 E= 1.525723D+00
# MO Center= 8.5D-01, -1.6D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.655148 3 C s 14 4.504877 1 C s
# 39 -3.538717 2 C s 85 -3.478665 3 C dyy
# 87 -3.252744 3 C dzz 64 -2.907616 3 C s
# 215 -2.886438 10 H s 185 -2.613500 7 H s
# 82 -2.312211 3 C dxx 10 2.247371 1 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.547993D+00
# MO Center= 2.9D-01, -4.2D-01, -2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.002395 3 C s 64 3.936931 3 C s
# 39 -3.672326 2 C s 184 -3.400581 7 H s
# 24 3.359605 1 C dxx 68 -3.318892 3 C s
# 82 3.128544 3 C dxx 14 -2.768057 1 C s
# 43 -2.561442 2 C s 6 2.427947 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.571090D+00
# MO Center= 4.9D-01, -5.9D-01, 2.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.355148 3 C s 14 -6.776948 1 C s
# 39 5.383436 2 C s 45 -3.858427 2 C py
# 41 -3.807197 2 C py 205 -3.780576 9 H s
# 109 -2.995939 4 Cl s 204 -2.876500 9 H s
# 215 -2.830245 10 H s 214 -2.716847 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593402D+00
# MO Center= 1.7D-01, -6.0D-01, 8.4D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.798626 2 C s 10 7.445050 1 C s
# 14 7.141619 1 C s 72 -5.087178 3 C s
# 58 -4.127025 2 C dzz 35 -3.660905 2 C s
# 53 -3.329084 2 C dxx 167 -3.219797 6 O s
# 205 -3.021990 9 H s 195 -2.900827 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609474D+00
# MO Center= 1.2D-01, -5.6D-01, 8.7D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.145066 3 C s 10 9.580564 1 C s
# 43 -7.686940 2 C s 167 -4.849555 6 O s
# 138 -4.602204 5 O s 6 -4.442843 1 C s
# 24 -3.683313 1 C dxx 27 -2.805480 1 C dyy
# 29 -2.765926 1 C dzz 224 -2.668419 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.620695D+00
# MO Center= 5.6D-03, -3.4D-01, 1.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.756020 2 C s 68 -9.880671 3 C s
# 43 -6.360278 2 C s 72 5.958279 3 C s
# 35 -5.534998 2 C s 56 -4.541665 2 C dyy
# 53 -4.125153 2 C dxx 41 3.761017 2 C py
# 64 3.409326 3 C s 10 -3.335697 1 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.639488D+00
# MO Center= 2.3D-01, -6.2D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 23.336468 2 C s 10 -16.374445 1 C s
# 35 -7.594076 2 C s 56 -6.504118 2 C dyy
# 6 5.570640 1 C s 14 5.499128 1 C s
# 58 -5.164247 2 C dzz 68 -4.732186 3 C s
# 27 4.483224 1 C dyy 53 -4.232511 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.697292D+00
# MO Center= -6.1D-02, -4.9D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.320005 1 C s 39 -8.010160 2 C s
# 204 -3.473873 9 H s 57 -3.319263 2 C dyz
# 35 3.198635 2 C s 41 -3.130967 2 C py
# 56 3.011336 2 C dyy 43 2.860343 2 C s
# 134 2.533935 5 O s 24 -2.496266 1 C dxx
#
# Vector 148 Occ=0.000000D+00 E= 1.800656D+00
# MO Center= 8.3D-02, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.640651 4 Cl s 72 9.206115 3 C s
# 109 -7.277347 4 Cl s 43 -6.074915 2 C s
# 122 -5.145915 4 Cl dyy 68 -5.012725 3 C s
# 119 -5.025052 4 Cl dxx 124 -5.021785 4 Cl dzz
# 10 3.495403 1 C s 64 2.711444 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860457D+00
# MO Center= -4.7D-01, -7.7D-01, -7.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.142069 2 C s 14 -6.172832 1 C s
# 39 5.025069 2 C s 68 -3.469186 3 C s
# 72 -3.150662 3 C s 41 2.540617 2 C py
# 45 1.810705 2 C py 93 1.673608 4 Cl s
# 57 1.511623 2 C dyz 10 -1.500644 1 C s
#
# Vector 150 Occ=0.000000D+00 E= 1.911412D+00
# MO Center= -3.9D-01, -1.2D+00, -1.0D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.218246 1 C s 72 -2.379283 3 C s
# 39 -2.321258 2 C s 10 2.127300 1 C s
# 134 -1.581973 5 O s 6 -1.566613 1 C s
# 27 -1.545491 1 C dyy 194 1.508248 8 H s
# 138 1.168897 5 O s 55 -1.139457 2 C dxz
#
# Vector 151 Occ=0.000000D+00 E= 2.005570D+00
# MO Center= -1.9D-01, -1.0D+00, -7.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.407722 3 C s 43 4.052460 2 C s
# 42 -2.069972 2 C pz 46 1.626044 2 C pz
# 14 1.500385 1 C s 54 -1.340857 2 C dxy
# 224 -1.167929 11 H s 74 0.972088 3 C py
# 39 -0.921134 2 C s 27 0.915858 1 C dyy
#
# Vector 152 Occ=0.000000D+00 E= 2.043181D+00
# MO Center= -3.4D-01, -8.0D-01, -6.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.658621 2 C s 10 4.060034 1 C s
# 68 -3.821245 3 C s 72 -3.668583 3 C s
# 55 2.546947 2 C dxz 24 -2.067414 1 C dxx
# 14 -2.052975 1 C s 25 -1.560215 1 C dxy
# 93 -1.509795 4 Cl s 109 1.509956 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.122128D+00
# MO Center= -8.3D-01, -7.6D-01, -2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.943111 1 C s 72 3.621506 3 C s
# 39 -2.831725 2 C s 134 -2.789529 5 O s
# 54 -2.373092 2 C dxy 35 2.173394 2 C s
# 204 -1.995646 9 H s 41 -1.695843 2 C py
# 135 -1.676326 5 O px 43 1.556107 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.179077D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 -2.271708 6 O s 14 2.118750 1 C s
# 26 1.885986 1 C dxz 138 -1.867137 5 O s
# 68 1.762489 3 C s 167 -1.620836 6 O s
# 55 1.538745 2 C dxz 10 1.380162 1 C s
# 165 -1.380355 6 O py 234 -1.219308 12 H s
#
# Vector 155 Occ=0.000000D+00 E= 2.231369D+00
# MO Center= 1.7D-01, -1.1D+00, -1.5D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.162289 6 O s 43 -4.750989 2 C s
# 10 -4.453741 1 C s 12 2.256599 1 C py
# 14 2.177212 1 C s 28 -2.173684 1 C dyz
# 134 2.078771 5 O s 165 1.820143 6 O py
# 166 1.784213 6 O pz 164 1.724856 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274625D+00
# MO Center= -5.7D-01, -2.4D-01, -7.3D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.379527 2 C s 39 4.476239 2 C s
# 134 -4.263215 5 O s 40 -3.664620 2 C px
# 138 -3.605829 5 O s 135 -3.015798 5 O px
# 163 -2.944436 6 O s 109 -2.723031 4 Cl s
# 68 2.535503 3 C s 234 -2.104671 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.321989D+00
# MO Center= 1.6D-02, 1.3D+00, 5.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.081904 2 C s 163 2.874023 6 O s
# 244 -2.629828 13 H s 103 -1.889548 4 Cl px
# 100 1.675070 4 Cl px 134 -1.562791 5 O s
# 164 -1.467184 6 O px 72 -1.360741 3 C s
# 10 1.265352 1 C s 106 1.243168 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.328775D+00
# MO Center= -9.9D-04, -7.6D-01, -1.2D+00, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.289571 6 O s 244 -6.951717 13 H s
# 164 -3.975801 6 O px 250 -2.860983 13 H px
# 134 -2.585519 5 O s 72 2.521161 3 C s
# 167 -2.208800 6 O s 245 1.946867 13 H s
# 168 1.546810 6 O px 45 -1.526696 2 C py
#
# Vector 159 Occ=0.000000D+00 E= 2.369456D+00
# MO Center= -7.3D-01, -1.0D-01, 4.8D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.510879 2 C s 234 6.228570 12 H s
# 134 -6.085289 5 O s 72 -5.046695 3 C s
# 136 -3.610510 5 O py 14 -3.393122 1 C s
# 241 -2.448086 12 H py 244 1.829936 13 H s
# 39 -1.649719 2 C s 164 1.509673 6 O px
#
# Vector 160 Occ=0.000000D+00 E= 2.376508D+00
# MO Center= 1.7D-02, 1.4D+00, 7.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.670597 2 C s 39 -4.058127 2 C s
# 14 -2.999766 1 C s 72 -2.612510 3 C s
# 134 2.279283 5 O s 105 -1.938930 4 Cl pz
# 102 1.637808 4 Cl pz 244 -1.596657 13 H s
# 41 -1.338552 2 C py 163 1.312890 6 O s
#
# Vector 161 Occ=0.000000D+00 E= 2.425180D+00
# MO Center= 7.8D-02, 1.7D+00, 9.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.104781 2 C s 39 4.843118 2 C s
# 14 -3.665636 1 C s 68 -2.731758 3 C s
# 10 -2.671219 1 C s 134 -2.105956 5 O s
# 115 1.832938 4 Cl dxz 72 -1.418466 3 C s
# 121 -1.353283 4 Cl dxz 45 1.276054 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.449598D+00
# MO Center= -1.7D-01, 1.1D+00, 6.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.348933 2 C s 134 4.669301 5 O s
# 68 -3.834167 3 C s 234 -3.852934 12 H s
# 136 2.265236 5 O py 35 -2.050170 2 C s
# 71 1.608588 3 C pz 10 -1.593163 1 C s
# 241 1.512543 12 H py 53 -1.500643 2 C dxx
#
# Vector 163 Occ=0.000000D+00 E= 2.460610D+00
# MO Center= -7.1D-02, 9.1D-01, 6.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.427417 2 C s 10 -3.060604 1 C s
# 138 -2.826162 5 O s 35 -2.690285 2 C s
# 56 -2.370751 2 C dyy 68 -2.326623 3 C s
# 58 -1.953595 2 C dzz 72 1.962307 3 C s
# 104 1.855486 4 Cl py 234 -1.717422 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.530099D+00
# MO Center= 1.0D-01, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.570394 2 C s 14 -2.616519 1 C s
# 138 -1.456595 5 O s 114 -1.435071 4 Cl dxy
# 45 1.275581 2 C py 120 1.261577 4 Cl dxy
# 40 -1.192271 2 C px 215 -1.172987 10 H s
# 73 1.133249 3 C px 214 0.993016 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.605009D+00
# MO Center= 9.7D-02, 1.4D+00, 7.9D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.084889 2 C s 138 -2.330613 5 O s
# 10 -2.017683 1 C s 35 -1.970864 2 C s
# 163 1.884104 6 O s 68 -1.869924 3 C s
# 41 1.841355 2 C py 72 1.641258 3 C s
# 56 -1.625528 2 C dyy 123 -1.507235 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.639071D+00
# MO Center= 1.6D-01, -7.5D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.947381 1 C s 43 -4.170167 2 C s
# 10 3.175239 1 C s 93 2.309536 4 Cl s
# 167 -2.252054 6 O s 184 2.029533 7 H s
# 11 -1.602555 1 C px 163 1.600640 6 O s
# 45 -1.548509 2 C py 194 -1.498442 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.688937D+00
# MO Center= -1.8D-01, 7.6D-01, 5.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.292730 4 Cl s 43 -5.516283 2 C s
# 68 -4.817416 3 C s 39 3.173914 2 C s
# 14 2.978221 1 C s 138 2.424209 5 O s
# 134 -1.878019 5 O s 119 -1.729730 4 Cl dxx
# 124 -1.707161 4 Cl dzz 92 -1.544973 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712580D+00
# MO Center= -5.5D-01, -1.7D-01, -3.7D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.959748 2 C s 72 -9.379176 3 C s
# 14 -8.319310 1 C s 39 -5.280167 2 C s
# 45 3.315620 2 C py 134 2.065054 5 O s
# 93 2.037873 4 Cl s 138 -1.955634 5 O s
# 68 -1.692453 3 C s 15 1.604917 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.774546D+00
# MO Center= 4.7D-01, -4.0D-01, 6.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.378802 3 C s 214 3.058082 10 H s
# 204 -2.920013 9 H s 68 -2.546285 3 C s
# 109 -2.055022 4 Cl s 138 -2.036152 5 O s
# 43 -1.910813 2 C s 41 -1.718865 2 C py
# 163 -1.725855 6 O s 224 1.719619 11 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.806975D+00
# MO Center= 2.5D-01, -1.4D-02, 5.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.579269 11 H s 69 2.567969 3 C px
# 14 -2.186813 1 C s 214 -2.147857 10 H s
# 194 -2.050396 8 H s 71 -1.621681 3 C pz
# 39 1.452633 2 C s 134 -1.308714 5 O s
# 163 -1.252839 6 O s 244 -1.185679 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847889D+00
# MO Center= 8.1D-01, -6.3D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.873543 1 C s 184 3.854780 7 H s
# 43 -2.932516 2 C s 68 2.871346 3 C s
# 11 -2.104014 1 C px 41 -2.084310 2 C py
# 10 -1.874865 1 C s 204 -1.401096 9 H s
# 39 -1.326124 2 C s 42 -1.182704 2 C pz
#
# Vector 172 Occ=0.000000D+00 E= 2.920810D+00
# MO Center= 1.1D-01, -3.0D-01, -3.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.608482 2 C s 194 -2.498912 8 H s
# 224 -2.382574 11 H s 72 -2.367365 3 C s
# 35 -2.129515 2 C s 184 1.872480 7 H s
# 244 -1.698233 13 H s 134 -1.660489 5 O s
# 12 1.593657 1 C py 14 -1.561592 1 C s
#
# Vector 173 Occ=0.000000D+00 E= 3.015035D+00
# MO Center= 2.6D-01, -9.3D-01, 3.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.730293 9 H s 41 3.728010 2 C py
# 14 2.485679 1 C s 134 -2.198028 5 O s
# 56 -1.490109 2 C dyy 214 1.435466 10 H s
# 203 -1.189062 9 H s 35 -1.129517 2 C s
# 57 1.103443 2 C dyz 72 1.067655 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 3.045764D+00
# MO Center= 4.5D-01, -2.9D-01, 7.9D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.952789 2 C s 194 -3.249986 8 H s
# 14 -3.207099 1 C s 10 2.968831 1 C s
# 68 -2.927087 3 C s 72 -2.677517 3 C s
# 214 2.547052 10 H s 163 -2.196498 6 O s
# 167 2.153584 6 O s 184 -2.124641 7 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.135071D+00
# MO Center= 2.0D-01, -7.6D-01, 6.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.505268 1 C s 204 -3.074430 9 H s
# 224 -3.044530 11 H s 167 -2.647034 6 O s
# 41 -2.542060 2 C py 14 2.359822 1 C s
# 68 2.357571 3 C s 72 -2.177353 3 C s
# 138 -1.982280 5 O s 43 1.825414 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.189648D+00
# MO Center= 7.8D-02, -3.3D-01, 6.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.662196 5 O s 43 2.550898 2 C s
# 214 -2.524291 10 H s 138 -2.203175 5 O s
# 69 1.627821 3 C px 151 -1.359662 5 O dyy
# 224 1.302819 11 H s 153 -1.210585 5 O dzz
# 10 1.190121 1 C s 148 -1.067099 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201531D+00
# MO Center= 4.7D-01, -7.7D-01, -7.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.648936 1 C s 43 -5.582467 2 C s
# 163 5.428157 6 O s 39 3.789696 2 C s
# 167 -3.201054 6 O s 68 -2.848163 3 C s
# 10 -1.933132 1 C s 177 -1.701438 6 O dxx
# 194 -1.699405 8 H s 180 -1.562210 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.275291D+00
# MO Center= 4.0D-01, -7.2D-01, -7.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.460540 2 C s 163 -5.001642 6 O s
# 14 -4.657280 1 C s 72 -3.335459 3 C s
# 167 3.080565 6 O s 214 -1.591076 10 H s
# 204 -1.581577 9 H s 177 1.400799 6 O dxx
# 244 1.373480 13 H s 180 1.190926 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.303900D+00
# MO Center= -5.4D-01, -5.2D-01, -1.5D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.892444 5 O s 138 -5.154529 5 O s
# 43 4.870019 2 C s 163 2.199216 6 O s
# 151 -2.112845 5 O dyy 14 -2.086975 1 C s
# 10 -2.056188 1 C s 153 -2.039178 5 O dzz
# 184 2.004425 7 H s 148 -1.965086 5 O dxx
#
# Vector 180 Occ=0.000000D+00 E= 3.350335D+00
# MO Center= 4.3D-01, 2.3D-02, 5.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.470879 3 C py 42 2.451826 2 C pz
# 10 2.203826 1 C s 134 -2.097214 5 O s
# 66 1.677847 3 C py 104 1.595698 4 Cl py
# 41 1.567928 2 C py 163 -1.545358 6 O s
# 86 -1.482603 3 C dyz 93 -1.438531 4 Cl s
#
# Vector 181 Occ=0.000000D+00 E= 3.367482D+00
# MO Center= 4.0D-01, -2.5D-01, 4.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.441562 6 O s 68 -3.679782 3 C s
# 72 -3.244980 3 C s 10 -2.812230 1 C s
# 214 -2.692556 10 H s 64 2.251621 3 C s
# 224 -2.101070 11 H s 82 2.060476 3 C dxx
# 194 2.046276 8 H s 14 1.839208 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.405972D+00
# MO Center= 3.9D-01, -4.6D-01, -1.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.585303 1 C s 43 -2.909491 2 C s
# 13 2.789535 1 C pz 163 2.577668 6 O s
# 68 -2.458928 3 C s 39 -2.338960 2 C s
# 64 2.139160 3 C s 42 2.097833 2 C pz
# 14 2.077912 1 C s 72 1.827492 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.456611D+00
# MO Center= 4.0D-01, -3.7D-01, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.595900 2 C s 163 -4.881762 6 O s
# 14 -3.733550 1 C s 72 -1.843366 3 C s
# 184 1.653273 7 H s 138 -1.612812 5 O s
# 28 1.336495 1 C dyz 39 -1.289635 2 C s
# 45 1.211782 2 C py 7 -1.198418 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.483527D+00
# MO Center= 1.5D-01, -5.6D-01, 3.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.267501 5 O s 43 -3.413748 2 C s
# 163 2.910159 6 O s 40 2.633248 2 C px
# 14 2.495760 1 C s 135 1.755938 5 O px
# 72 1.740966 3 C s 36 1.697122 2 C px
# 39 -1.660812 2 C s 214 1.611373 10 H s
#
# Vector 185 Occ=0.000000D+00 E= 3.499061D+00
# MO Center= 3.1D-01, -3.0D-01, 5.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.892239 5 O s 72 1.540806 3 C s
# 39 -1.346348 2 C s 41 1.345990 2 C py
# 138 -1.339583 5 O s 135 1.192538 5 O px
# 184 1.189599 7 H s 204 1.162660 9 H s
# 163 -1.101986 6 O s 86 1.078984 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.510015D+00
# MO Center= 4.4D-01, -3.3D-01, 6.0D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.790637 2 C s 72 -3.706317 3 C s
# 68 2.612041 3 C s 224 -2.558253 11 H s
# 42 -2.024423 2 C pz 65 -1.741270 3 C px
# 25 -1.487615 1 C dxy 10 -1.400103 1 C s
# 11 1.403001 1 C px 69 -1.388869 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.532589D+00
# MO Center= 3.6D-01, -3.2D-01, 4.1D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.463596 1 C s 204 2.540383 9 H s
# 134 2.331638 5 O s 72 -2.303610 3 C s
# 214 2.297222 10 H s 35 -2.002178 2 C s
# 138 -1.837796 5 O s 83 1.583166 3 C dxy
# 64 -1.561921 3 C s 69 -1.447227 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563423D+00
# MO Center= 4.1D-01, -5.4D-01, -2.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.149360 1 C s 163 3.077004 6 O s
# 39 -2.968117 2 C s 43 -2.417433 2 C s
# 68 2.218093 3 C s 194 2.172266 8 H s
# 13 2.132000 1 C pz 224 2.060138 11 H s
# 71 -2.034977 3 C pz 184 -1.861667 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.596478D+00
# MO Center= 5.0D-01, -4.1D-01, -2.0D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.478075 3 C s 194 2.844510 8 H s
# 12 -2.155027 1 C py 39 1.958789 2 C s
# 8 -1.843396 1 C py 41 1.803742 2 C py
# 109 -1.514877 4 Cl s 68 -1.450367 3 C s
# 184 -1.389752 7 H s 11 1.371140 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.625583D+00
# MO Center= 3.7D-01, -4.8D-01, -1.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -4.346023 2 C s 10 3.952301 1 C s
# 55 2.093396 2 C dxz 163 -1.905054 6 O s
# 35 1.724576 2 C s 28 1.705934 1 C dyz
# 42 1.682064 2 C pz 41 -1.627943 2 C py
# 83 1.465121 3 C dxy 69 -1.426272 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642741D+00
# MO Center= 2.6D-01, -6.7D-01, -2.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.419694 2 C s 10 6.125559 1 C s
# 43 -4.729211 2 C s 14 3.746724 1 C s
# 6 -3.395585 1 C s 68 3.325401 3 C s
# 167 -2.836574 6 O s 57 -2.706881 2 C dyz
# 194 2.692217 8 H s 214 -2.441195 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.671128D+00
# MO Center= 3.2D-01, -7.2D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -2.217164 2 C dxz 14 2.108375 1 C s
# 13 -1.609913 1 C pz 42 -1.612113 2 C pz
# 40 1.598207 2 C px 72 -1.605138 3 C s
# 7 1.558549 1 C px 29 -1.403059 1 C dzz
# 38 -1.214767 2 C pz 58 1.146256 2 C dzz
#
# Vector 193 Occ=0.000000D+00 E= 3.674773D+00
# MO Center= 1.3D-01, -7.4D-01, -1.0D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.327632 5 O s 43 2.192444 2 C s
# 54 -1.789792 2 C dxy 184 1.759650 7 H s
# 163 -1.704598 6 O s 58 1.606330 2 C dzz
# 24 -1.537565 1 C dxx 26 1.522706 1 C dxz
# 14 -1.350139 1 C s 68 -1.328659 3 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.684552D+00
# MO Center= 5.0D-01, -4.1D-01, 1.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.929481 3 C s 14 2.181020 1 C s
# 57 -1.598346 2 C dyz 224 -1.402078 11 H s
# 72 -1.347175 3 C s 25 1.267558 1 C dxy
# 163 1.234727 6 O s 71 -1.206255 3 C pz
# 28 -1.099338 1 C dyz 10 -1.083397 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.709661D+00
# MO Center= 1.9D-01, -6.1D-01, 9.2D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.173116 10 H s 57 2.036046 2 C dyz
# 194 1.886058 8 H s 43 1.726363 2 C s
# 84 -1.734867 3 C dxz 54 -1.686898 2 C dxy
# 224 -1.636670 11 H s 65 -1.453326 3 C px
# 28 1.323249 1 C dyz 82 -1.219882 3 C dxx
#
# Vector 196 Occ=0.000000D+00 E= 3.740269D+00
# MO Center= 1.5D-01, -5.4D-01, -5.5D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.801653 9 H s 56 -3.715529 2 C dyy
# 39 3.629915 2 C s 134 -3.618948 5 O s
# 184 2.731546 7 H s 35 -2.509067 2 C s
# 24 -1.995349 1 C dxx 43 1.875606 2 C s
# 40 -1.811671 2 C px 7 -1.582655 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.823030D+00
# MO Center= -1.3D-01, -3.6D-01, -2.8D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.002990 2 C s 58 -1.897667 2 C dzz
# 25 1.381035 1 C dxy 214 1.384739 10 H s
# 35 -1.358118 2 C s 83 1.334644 3 C dxy
# 65 -1.302183 3 C px 40 -1.263681 2 C px
# 134 -1.186511 5 O s 224 -1.170994 11 H s
#
# Vector 198 Occ=0.000000D+00 E= 3.861032D+00
# MO Center= -5.3D-01, -1.5D+00, -1.5D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.081584 2 C s 14 3.866870 1 C s
# 39 -2.903737 2 C s 10 2.379395 1 C s
# 72 -1.498659 3 C s 109 1.224024 4 Cl s
# 17 1.160223 1 C pz 42 0.957027 2 C pz
# 248 0.914225 13 H py 194 -0.725842 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.884788D+00
# MO Center= -2.5D-01, -3.2D-01, 1.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.316149 3 C s 72 2.064668 3 C s
# 14 -2.030355 1 C s 43 -1.844023 2 C s
# 39 -1.559896 2 C s 54 1.385512 2 C dxy
# 64 -1.308766 3 C s 10 -1.108754 1 C s
# 57 1.076178 2 C dyz 28 -1.066890 1 C dyz
#
# Vector 200 Occ=0.000000D+00 E= 3.911686D+00
# MO Center= 2.1D-01, -2.9D-01, 4.3D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.931067 2 C s 39 2.550765 2 C s
# 72 -2.290666 3 C s 14 -1.830732 1 C s
# 68 -1.736406 3 C s 134 -1.707181 5 O s
# 205 -0.975270 9 H s 58 -0.898032 2 C dzz
# 69 0.816380 3 C px 163 0.799686 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.954143D+00
# MO Center= 5.6D-01, -2.3D-01, 9.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.651598 2 C s 14 -2.211595 1 C s
# 72 -1.977309 3 C s 39 1.517628 2 C s
# 69 -1.324372 3 C px 138 -1.152186 5 O s
# 41 -1.062985 2 C py 205 -0.978280 9 H s
# 44 0.916623 2 C px 215 0.897652 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.989351D+00
# MO Center= 7.2D-01, -3.2D-01, -5.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.009827 2 C s 72 -2.300660 3 C s
# 39 0.932069 2 C s 163 0.881164 6 O s
# 45 0.844502 2 C py 25 0.780343 1 C dxy
# 195 -0.782900 8 H s 188 0.764441 7 H py
# 191 -0.765032 7 H py 93 -0.729964 4 Cl s
#
# Vector 203 Occ=0.000000D+00 E= 4.027504D+00
# MO Center= 6.9D-01, -5.1D-01, -2.6D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.180558 2 C s 72 -1.629816 3 C s
# 204 -1.249684 9 H s 41 -1.187023 2 C py
# 205 -0.956661 9 H s 10 0.844317 1 C s
# 12 0.809337 1 C py 69 -0.780069 3 C px
# 163 -0.778921 6 O s 215 0.760061 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.046544D+00
# MO Center= -1.3D-01, -5.5D-01, 2.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.152189 2 C s 72 -3.475907 3 C s
# 134 -2.446889 5 O s 40 -2.089983 2 C px
# 14 -2.015480 1 C s 10 1.903687 1 C s
# 41 -1.584835 2 C py 39 -1.373975 2 C s
# 135 -1.182078 5 O px 204 -1.137417 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.079650D+00
# MO Center= 1.8D-01, -7.3D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.986244 3 C s 43 -2.934394 2 C s
# 39 -1.982004 2 C s 10 1.866494 1 C s
# 42 1.637325 2 C pz 11 -1.429744 1 C px
# 109 -1.101833 4 Cl s 184 1.026340 7 H s
# 163 0.958337 6 O s 224 -0.946695 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.100557D+00
# MO Center= 1.4D-01, -5.5D-01, -3.9D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.704293 1 C s 43 -1.708620 2 C s
# 39 -1.558856 2 C s 68 1.413415 3 C s
# 72 1.375834 3 C s 224 -0.943560 11 H s
# 36 0.929128 2 C px 10 0.842321 1 C s
# 70 -0.805945 3 C py 167 -0.805464 6 O s
#
# Vector 207 Occ=0.000000D+00 E= 4.127155D+00
# MO Center= -5.4D-02, -8.5D-01, -1.2D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.199474 1 C s 10 1.965571 1 C s
# 72 -1.541968 3 C s 184 1.336520 7 H s
# 12 1.180526 1 C py 194 -1.109250 8 H s
# 46 1.025536 2 C pz 68 -0.995051 3 C s
# 204 -0.990610 9 H s 24 -0.855387 1 C dxx
#
# Vector 208 Occ=0.000000D+00 E= 4.161865D+00
# MO Center= 4.6D-01, -4.1D-01, 4.0D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.825293 3 C s 39 -2.211502 2 C s
# 71 -1.808236 3 C pz 134 1.540802 5 O s
# 163 -1.535667 6 O s 72 -1.372098 3 C s
# 64 -1.350594 3 C s 93 -1.294256 4 Cl s
# 14 1.140173 1 C s 82 -1.129295 3 C dxx
#
# Vector 209 Occ=0.000000D+00 E= 4.195963D+00
# MO Center= 3.6D-01, -5.4D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.501024 1 C s 39 -2.830993 2 C s
# 68 2.398010 3 C s 11 -1.777437 1 C px
# 12 -1.580304 1 C py 163 -1.491619 6 O s
# 72 1.461019 3 C s 204 -1.459263 9 H s
# 35 1.369660 2 C s 6 -1.207115 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201155D+00
# MO Center= -1.4D-01, -7.6D-01, -4.2D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.783340 1 C s 43 -2.169404 2 C s
# 235 1.571993 12 H s 42 -1.460439 2 C pz
# 46 1.128826 2 C pz 234 -1.061538 12 H s
# 224 1.029996 11 H s 136 0.986204 5 O py
# 41 -0.947629 2 C py 212 0.877971 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.229612D+00
# MO Center= 4.9D-01, -1.8D-01, 6.0D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.550585 3 C s 68 2.368753 3 C s
# 10 -1.900684 1 C s 14 -1.829271 1 C s
# 39 -1.514020 2 C s 109 -1.223487 4 Cl s
# 163 1.211213 6 O s 40 1.036837 2 C px
# 134 1.036633 5 O s 204 -1.023434 9 H s
#
# Vector 212 Occ=0.000000D+00 E= 4.249767D+00
# MO Center= -1.7D-01, -1.2D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.322294 3 C s 14 -1.952105 1 C s
# 245 1.858304 13 H s 163 -1.829386 6 O s
# 12 -1.435401 1 C py 109 -1.374086 4 Cl s
# 41 1.211638 2 C py 235 1.180813 12 H s
# 13 -0.955860 1 C pz 177 0.955017 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.287723D+00
# MO Center= -7.5D-01, -8.0D-01, -6.0D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.113669 2 C s 134 3.263916 5 O s
# 39 -2.364187 2 C s 14 -2.252331 1 C s
# 72 -2.012372 3 C s 40 1.460395 2 C px
# 204 -1.232510 9 H s 235 -1.226881 12 H s
# 93 -1.077647 4 Cl s 151 -1.080650 5 O dyy
#
# Vector 214 Occ=0.000000D+00 E= 4.297774D+00
# MO Center= 1.1D-01, -4.9D-02, -6.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.449459 2 C s 39 4.906697 2 C s
# 41 3.238929 2 C py 35 -2.402990 2 C s
# 72 -2.093223 3 C s 204 1.965367 9 H s
# 14 -1.923628 1 C s 45 1.850930 2 C py
# 56 -1.809062 2 C dyy 68 -1.807170 3 C s
#
# Vector 215 Occ=0.000000D+00 E= 4.344993D+00
# MO Center= 1.1D-01, -1.0D+00, -3.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.863020 3 C s 14 -2.111103 1 C s
# 68 1.516102 3 C s 184 1.479971 7 H s
# 42 -1.338976 2 C pz 39 1.238191 2 C s
# 38 1.053299 2 C pz 11 -1.029997 1 C px
# 235 -0.966386 12 H s 6 -0.943070 1 C s
#
# Vector 216 Occ=0.000000D+00 E= 4.576126D+00
# MO Center= 1.3D-01, 1.6D+00, 8.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.961366 4 Cl s 92 6.343352 4 Cl s
# 119 -4.467807 4 Cl dxx 124 -4.451685 4 Cl dzz
# 122 -4.413588 4 Cl dyy 109 -3.986149 4 Cl s
# 91 -3.679896 4 Cl s 113 -3.136226 4 Cl dxx
# 116 -3.131002 4 Cl dyy 118 -3.142749 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.606884D+00
# MO Center= 5.3D-01, -3.4D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.348984 4 Cl s 72 -2.920631 3 C s
# 43 -2.113081 2 C s 68 -2.054461 3 C s
# 92 1.590684 4 Cl s 205 1.378452 9 H s
# 124 -1.272478 4 Cl dzz 215 1.265724 10 H s
# 119 -1.203845 4 Cl dxx 41 1.172029 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.802573D+00
# MO Center= 6.0D-01, -3.7D-01, 4.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.743463 3 C s 14 -2.326854 1 C s
# 43 -1.576129 2 C s 109 -1.569863 4 Cl s
# 38 -1.515473 2 C pz 42 -1.056624 2 C pz
# 67 -0.932745 3 C pz 215 -0.910289 10 H s
# 6 -0.901396 1 C s 9 -0.861479 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.948103D+00
# MO Center= 1.7D-01, -1.1D+00, 3.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.070308 2 C s 72 -3.317486 3 C s
# 39 -1.647074 2 C s 14 -1.597775 1 C s
# 205 -1.428450 9 H s 37 1.218092 2 C py
# 68 1.176092 3 C s 206 -1.089409 9 H s
# 109 1.053769 4 Cl s 10 1.015037 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.035575D+00
# MO Center= 4.8D-01, -2.6D-01, 4.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.093140 2 C s 10 -0.945877 1 C s
# 65 0.906202 3 C px 184 0.807375 7 H s
# 224 0.776058 11 H s 43 -0.719096 2 C s
# 7 -0.641139 1 C px 68 -0.636266 3 C s
# 217 0.635816 10 H px 229 -0.636257 11 H pz
#
# Vector 221 Occ=0.000000D+00 E= 5.089015D+00
# MO Center= 4.7D-01, -9.9D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.026842 2 C s 14 -1.240506 1 C s
# 72 -1.122537 3 C s 134 -0.927554 5 O s
# 161 -0.838120 6 O py 162 0.773342 6 O pz
# 45 0.764280 2 C py 17 -0.751243 1 C pz
# 214 0.705465 10 H s 65 -0.699316 3 C px
#
# Vector 222 Occ=0.000000D+00 E= 5.132359D+00
# MO Center= 5.5D-01, -9.1D-01, -8.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.147723 2 C s 196 1.134275 8 H s
# 72 1.063953 3 C s 10 -0.989988 1 C s
# 15 0.939347 1 C px 44 -0.908707 2 C px
# 16 -0.903641 1 C py 65 -0.858642 3 C px
# 161 0.861137 6 O py 46 -0.831529 2 C pz
#
# Vector 223 Occ=0.000000D+00 E= 5.190075D+00
# MO Center= -1.1D+00, -7.2D-01, -6.0D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.818464 1 C s 68 1.539602 3 C s
# 133 -1.543988 5 O pz 46 1.480760 2 C pz
# 129 1.172829 5 O pz 137 1.165975 5 O pz
# 42 -1.047535 2 C pz 10 -0.820042 1 C s
# 45 0.824105 2 C py 109 -0.806913 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.588842D+00
# MO Center= -1.2D+00, -7.3D-01, 4.4D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.559947 2 C s 131 1.547676 5 O px
# 134 -1.453192 5 O s 35 -1.290647 2 C s
# 53 -1.225765 2 C dxx 72 1.073787 3 C s
# 127 -1.055319 5 O px 36 0.955589 2 C px
# 132 0.911758 5 O py 10 -0.854094 1 C s
#
# Vector 225 Occ=0.000000D+00 E= 5.616684D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.035470 1 C s 162 1.280101 6 O pz
# 39 -1.270032 2 C s 161 1.056834 6 O py
# 8 0.917640 1 C py 138 -0.884643 5 O s
# 158 -0.880309 6 O pz 6 -0.808238 1 C s
# 57 0.758644 2 C dyz 177 0.761388 6 O dxx
#
# Vector 226 Occ=0.000000D+00 E= 5.992351D+00
# MO Center= -6.6D-01, -1.0D+00, -1.0D+00, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.725245 2 C s 72 -2.010918 3 C s
# 39 -1.452175 2 C s 160 -1.361137 6 O px
# 132 -1.256747 5 O py 41 -1.180653 2 C py
# 244 -1.066036 13 H s 204 -1.023401 9 H s
# 234 1.019199 12 H s 151 -0.996244 5 O dyy
#
# Vector 227 Occ=0.000000D+00 E= 6.012793D+00
# MO Center= -7.0D-01, -1.1D+00, -9.7D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.175419 2 C s 160 -1.386346 6 O px
# 234 -1.345757 12 H s 244 -1.295454 13 H s
# 132 1.270698 5 O py 56 -1.036858 2 C dyy
# 177 0.942461 6 O dxx 14 0.841361 1 C s
# 151 0.829913 5 O dyy 156 0.822540 6 O px
#
# Vector 228 Occ=0.000000D+00 E= 6.918396D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.801428 2 C s 14 -2.028529 1 C s
# 146 1.291200 5 O dyz 10 -1.280746 1 C s
# 172 -1.075124 6 O dxy 72 -0.902246 3 C s
# 173 0.873196 6 O dxz 152 -0.809966 5 O dyz
# 45 0.773777 2 C py 41 0.747271 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.955808D+00
# MO Center= -6.7D-01, -1.2D+00, -9.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.398411 5 O dyz 43 1.199886 2 C s
# 72 -1.156179 3 C s 39 1.103945 2 C s
# 172 1.023917 6 O dxy 152 -0.902180 5 O dyz
# 173 -0.874988 6 O dxz 10 -0.779544 1 C s
# 178 -0.649533 6 O dxy 57 0.553238 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033056D+00
# MO Center= -6.3D-01, -1.2D+00, -9.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.390365 3 C s 144 1.253546 5 O dxz
# 10 -1.214035 1 C s 150 -0.896221 5 O dxz
# 43 -0.668680 2 C s 55 -0.626080 2 C dxz
# 176 0.586916 6 O dzz 134 -0.583898 5 O s
# 174 -0.576694 6 O dyy 172 -0.573241 6 O dxy
#
# Vector 231 Occ=0.000000D+00 E= 7.054532D+00
# MO Center= -4.7D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.154835 1 C s 144 -1.036805 5 O dxz
# 134 -1.016573 5 O s 14 0.991104 1 C s
# 42 -0.798086 2 C pz 150 0.736225 5 O dxz
# 176 0.661781 6 O dzz 174 -0.654743 6 O dyy
# 72 -0.552388 3 C s 175 -0.521465 6 O dyz
#
# Vector 232 Occ=0.000000D+00 E= 7.127316D+00
# MO Center= -1.1D+00, -8.9D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.917320 2 C s 134 1.604627 5 O s
# 143 -1.445706 5 O dxy 43 -1.239063 2 C s
# 234 -1.227508 12 H s 136 1.148152 5 O py
# 149 1.106647 5 O dxy 10 -1.042160 1 C s
# 35 -0.947831 2 C s 54 0.866784 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.174908D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.936967 6 O s 14 -1.699051 1 C s
# 43 1.513155 2 C s 173 1.190171 6 O dxz
# 144 1.122011 5 O dxz 244 -0.988118 13 H s
# 179 -0.916531 6 O dxz 164 -0.884463 6 O px
# 175 -0.877833 6 O dyz 150 -0.871496 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.271763D+00
# MO Center= 1.3D-01, -1.6D+00, -2.0D+00, r^2= 7.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.406145 6 O s 43 -2.044989 2 C s
# 175 -1.546714 6 O dyz 181 1.426762 6 O dyz
# 6 -1.286580 1 C s 244 -1.216637 13 H s
# 166 1.127212 6 O pz 14 1.111387 1 C s
# 134 1.075884 5 O s 165 1.062843 6 O py
#
# Vector 235 Occ=0.000000D+00 E= 7.299759D+00
# MO Center= -1.2D+00, -8.6D-01, -2.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.398980 5 O s 43 -2.142403 2 C s
# 135 1.420451 5 O px 40 1.314380 2 C px
# 234 -1.303922 12 H s 35 -1.229190 2 C s
# 153 -1.104288 5 O dzz 143 1.054150 5 O dxy
# 138 1.016975 5 O s 68 -0.952887 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487094D+00
# MO Center= -1.2D+00, -9.1D-01, -3.4D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.441777 2 C s 234 -1.733987 12 H s
# 138 -1.723185 5 O s 135 -1.440667 5 O px
# 39 1.370114 2 C s 136 1.299663 5 O py
# 40 -1.124038 2 C px 151 1.077075 5 O dyy
# 145 -0.986954 5 O dyy 109 -0.976904 4 Cl s
#
# Vector 237 Occ=0.000000D+00 E= 7.496342D+00
# MO Center= -7.5D-02, -1.5D+00, -1.7D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.293029 2 C s 244 1.905841 13 H s
# 164 1.603572 6 O px 72 -1.383814 3 C s
# 14 -1.366890 1 C s 171 1.036481 6 O dxx
# 177 -1.028410 6 O dxx 45 0.955357 2 C py
# 10 -0.943977 1 C s 250 0.943509 13 H px
#
# Vector 238 Occ=0.000000D+00 E= 8.756967D+00
# MO Center= 4.8D-01, 6.6D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.083284 3 C s 64 6.005761 3 C s
# 76 -3.130886 3 C dxx 79 -3.124147 3 C dyy
# 81 -3.118327 3 C dzz 82 -2.754540 3 C dxx
# 87 -2.737643 3 C dzz 85 -2.686835 3 C dyy
# 10 -2.084022 1 C s 72 1.925242 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839478D+00
# MO Center= 3.0D-01, -7.1D-01, -3.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.981428 2 C s 10 7.332093 1 C s
# 35 -3.699206 2 C s 6 3.511713 1 C s
# 68 2.980379 3 C s 56 2.433345 2 C dyy
# 53 2.365746 2 C dxx 47 2.263443 2 C dxx
# 50 2.273389 2 C dyy 27 -2.238036 1 C dyy
#
# Vector 240 Occ=0.000000D+00 E= 8.843845D+00
# MO Center= 3.2D-01, -7.3D-01, -4.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.498979 2 C s 10 5.241528 1 C s
# 6 4.443695 1 C s 43 -4.273977 2 C s
# 14 4.172325 1 C s 35 3.758245 2 C s
# 56 -2.439985 2 C dyy 23 -2.326606 1 C dzz
# 58 -2.324018 2 C dzz 52 -2.301504 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434161D+01
# MO Center= 9.5D-02, 1.9D+00, 9.2D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.351860 4 Cl s 92 4.870086 4 Cl s
# 90 -3.142701 4 Cl s 113 -2.636980 4 Cl dxx
# 116 -2.644309 4 Cl dyy 118 -2.636644 4 Cl dzz
# 119 -2.111115 4 Cl dxx 124 -2.111815 4 Cl dzz
# 122 -2.077905 4 Cl dyy 109 -1.633613 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776709D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.705173 6 O s 163 6.199566 6 O s
# 43 -5.192619 2 C s 14 4.996001 1 C s
# 174 -3.307767 6 O dyy 176 -3.305730 6 O dzz
# 171 -3.288037 6 O dxx 167 -3.118855 6 O s
# 182 -2.720577 6 O dzz 180 -2.706548 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781823D+01
# MO Center= -1.4D+00, -7.7D-01, 1.3D-02, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.625841 5 O s 134 6.573503 5 O s
# 43 5.826092 2 C s 138 -3.910057 5 O s
# 142 -3.304868 5 O dxx 147 -3.314103 5 O dzz
# 145 -3.297549 5 O dyy 14 -3.009808 1 C s
# 148 -2.796979 5 O dxx 153 -2.776840 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602175D+01
# MO Center= 9.7D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.231976 4 Cl px 94 3.206768 4 Cl px
# 100 -2.309859 4 Cl px 103 1.268954 4 Cl px
# 99 -1.158291 4 Cl pz 96 -1.149256 4 Cl pz
# 102 0.827980 4 Cl pz 106 -0.618530 4 Cl px
# 105 -0.456329 4 Cl pz 196 -0.443341 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.615329D+01
# MO Center= 9.6D-02, 1.9D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.429576 2 C s 99 -3.264407 4 Cl pz
# 96 -3.242776 4 Cl pz 102 2.355210 4 Cl pz
# 72 -2.058686 3 C s 39 -1.907138 2 C s
# 14 -1.789374 1 C s 105 -1.330154 4 Cl pz
# 97 -1.119720 4 Cl px 94 -1.112367 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717732D+01
# MO Center= 1.0D-01, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.526866 4 Cl py 98 3.516849 4 Cl py
# 101 -2.755823 4 Cl py 104 2.019277 4 Cl py
# 39 1.770817 2 C s 68 1.748548 3 C s
# 93 -1.141428 4 Cl s 70 0.900577 3 C py
# 92 0.783573 4 Cl s 134 -0.717265 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504571D+01
# MO Center= 4.2D-01, -2.7D-02, 1.1D+00, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.695737 3 C s 64 5.186239 3 C s
# 39 4.403164 2 C s 60 -4.225406 3 C s
# 43 -3.490203 2 C s 14 2.994026 1 C s
# 85 -2.875472 3 C dyy 87 -2.722937 3 C dzz
# 82 -2.705189 3 C dxx 79 -2.612368 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550804D+01
# MO Center= 5.0D-01, -6.4D-01, -7.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.350552 1 C s 39 6.792496 2 C s
# 6 4.698926 1 C s 2 -3.875386 1 C s
# 68 -3.597153 3 C s 14 3.525703 1 C s
# 43 -3.097935 2 C s 24 -2.679697 1 C dxx
# 29 -2.675429 1 C dzz 27 -2.494655 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587490D+01
# MO Center= 1.9D-01, -7.2D-01, -1.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.662668 2 C s 10 -7.036945 1 C s
# 68 -3.892455 3 C s 31 -3.756858 2 C s
# 35 3.772503 2 C s 56 -3.024418 2 C dyy
# 53 -2.895941 2 C dxx 58 -2.840548 2 C dzz
# 2 2.413709 1 C s 50 -2.329055 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731065D+01
# MO Center= 8.7D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.942695 6 O s 159 5.148544 6 O s
# 14 4.836661 1 C s 43 -4.518293 2 C s
# 155 -4.183118 6 O s 167 -3.254181 6 O s
# 154 2.609437 6 O s 180 -2.376399 6 O dyy
# 182 -2.384570 6 O dzz 177 -2.357420 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771736D+01
# MO Center= -1.3D+00, -8.2D-01, -1.3D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.452185 2 C s 134 6.485670 5 O s
# 130 5.110512 5 O s 14 -4.353177 1 C s
# 138 -4.263856 5 O s 126 -4.215252 5 O s
# 125 2.616440 5 O s 148 -2.511287 5 O dxx
# 151 -2.467591 5 O dyy 153 -2.473633 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211147D+02
# MO Center= 9.6D-02, 1.9D+00, 9.2D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979113 4 Cl s 90 -1.766595 4 Cl s
# 88 -1.555297 4 Cl s 93 1.200698 4 Cl s
# 92 1.088788 4 Cl s 91 0.776454 4 Cl s
# 113 -0.623616 4 Cl dxx 116 -0.625013 4 Cl dyy
# 118 -0.623541 4 Cl dzz 119 -0.469013 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.03236070 y = 0.11117356 z = 0.04782584
#
# moments of inertia (a.u.)
# ------------------
# 1222.120765188020 -48.270774006613 18.971702698319
# -48.270774006613 722.465361404875 -445.596211937648
# 18.971702698319 -445.596211937648 868.248359765423
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.208712 0.355554 0.355554 -0.502396
# 1 0 1 0 0.123092 -0.352769 -0.352769 0.828629
# 1 0 0 1 0.594165 -0.336513 -0.336513 1.267191
#
# 2 2 0 0 -31.917996 -70.115251 -70.115251 108.312507
# 2 1 1 0 -1.138772 -11.937011 -11.937011 22.735250
# 2 1 0 1 2.911099 5.171497 5.171497 -7.431895
# 2 0 2 0 -36.636806 -192.797560 -192.797560 348.958313
# 2 0 1 1 -3.907961 -114.187817 -114.187817 224.467674
# 2 0 0 2 -34.646265 -164.374659 -164.374659 294.103054
#
# Line search:
# step= 1.00 grad=-1.2D-05 hess= 3.8D-06 energy= -729.302473 mode=downhill
# new step= 1.60 predicted energy= -729.302475
#
# --------
# Step 7
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.66022322 -0.65383194 -1.15740371
# 2 C 6.0000 -0.03417079 -0.82585405 0.19216522
# 3 C 6.0000 0.46834982 0.10204667 1.28491363
# 4 Cl 17.0000 0.09364611 1.85456016 0.92466710
# 5 O 8.0000 -1.44894945 -0.75071585 0.03432417
# 6 O 8.0000 0.20821109 -1.62625518 -2.08562877
# 7 H 1.0000 1.73547033 -0.80242691 -1.04981449
# 8 H 1.0000 0.49324708 0.35957443 -1.53701315
# 9 H 1.0000 0.15828921 -1.84544697 0.53825579
# 10 H 1.0000 1.54607212 0.03862890 1.40339655
# 11 H 1.0000 -0.02488485 -0.10889663 2.22804571
# 12 H 1.0000 -1.68869847 0.17775912 -0.08049401
# 13 H 1.0000 -0.75441663 -1.63402434 -2.04514732
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.4549421903
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.5715111867 0.8146346516 1.2929199965
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 3004.5
# Time prior to 1st pass: 3004.5
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024710359 -1.04D+03 4.51D-05 3.01D-05 3038.0
# d= 0,ls=0.0,diis 2 -729.3024755591 -4.52D-06 8.39D-06 7.38D-07 3071.5
# d= 0,ls=0.0,diis 3 -729.3024755471 1.20D-08 4.02D-06 1.13D-06 3104.9
#
#
# Total DFT energy = -729.302475547110
# One electron energy = -1616.188337327663
# Coulomb energy = 641.806751482168
# Exchange-Corr. energy = -64.375831891875
# Nuclear repulsion energy = 309.454942190259
#
# Numeric. integr. density = 57.999967996494
#
# Total iterative time = 100.4s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015594D+02
# MO Center= 9.4D-02, 1.9D+00, 9.2D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915328D+01
# MO Center= -1.4D+00, -7.5D-01, 3.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037279 5 O s 43 0.034654 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913406D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.037990 2 C s 163 0.034509 6 O s
# 14 0.034266 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025331D+01
# MO Center= 2.8D-01, -2.4D-01, 8.8D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.449713 3 C s 60 0.360675 3 C s
# 30 0.342410 2 C s 31 0.274422 2 C s
# 39 0.055271 2 C s 68 0.047545 3 C s
# 64 0.026415 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025306D+01
# MO Center= 1.5D-01, -4.9D-01, 5.9D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.449825 2 C s 31 0.360393 2 C s
# 59 -0.342415 3 C s 60 -0.274493 3 C s
# 39 0.069920 2 C s 68 -0.049900 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023053D+01
# MO Center= 6.6D-01, -6.5D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453004 1 C s
# 10 0.071364 1 C s 6 0.028596 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473458D+00
# MO Center= 9.4D-02, 1.9D+00, 9.2D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237691D+00
# MO Center= 9.3D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.184111 4 Cl py 98 0.320198 4 Cl py
# 94 -0.253500 4 Cl px 96 -0.234712 4 Cl pz
# 97 -0.068547 4 Cl px 99 -0.063465 4 Cl pz
# 101 0.050856 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228451D+00
# MO Center= 9.4D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.891205 4 Cl px 96 0.780408 4 Cl pz
# 95 0.345496 4 Cl py 97 0.240912 4 Cl px
# 99 0.210963 4 Cl pz 98 0.093398 4 Cl py
# 100 0.037656 4 Cl px 102 0.032966 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228021D+00
# MO Center= 9.4D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.926558 4 Cl pz 94 -0.814927 4 Cl px
# 99 0.250466 4 Cl pz 97 -0.220290 4 Cl px
# 102 0.039111 4 Cl pz 100 -0.034403 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057732D+00
# MO Center= -9.4D-01, -7.6D-01, -2.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.449176 5 O s 134 0.297075 5 O s
# 159 0.202068 6 O s 35 0.159448 2 C s
# 126 -0.152137 5 O s 163 0.131268 6 O s
# 125 -0.098694 5 O s 6 0.092087 1 C s
# 233 0.079547 12 H s 155 -0.068738 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026308D+00
# MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469961 6 O s 163 0.302628 6 O s
# 130 -0.231517 5 O s 155 -0.158037 6 O s
# 134 -0.154463 5 O s 6 0.124222 1 C s
# 154 -0.102474 6 O s 43 -0.101416 2 C s
# 243 0.083292 13 H s 126 0.078002 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.717930D-01
# MO Center= 1.9D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.555979 4 Cl s 91 -0.311426 4 Cl s
# 64 0.270646 3 C s 93 0.211182 4 Cl s
# 90 -0.172630 4 Cl s 130 -0.101449 5 O s
# 60 -0.094900 3 C s 109 0.094975 4 Cl s
# 35 0.087748 2 C s 89 0.084551 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.751949D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.343995 4 Cl s 35 -0.306436 2 C s
# 6 -0.210267 1 C s 91 -0.191376 4 Cl s
# 64 -0.168484 3 C s 43 0.146955 2 C s
# 93 0.144128 4 Cl s 130 0.136228 5 O s
# 159 0.110873 6 O s 31 0.108367 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.937050D-01
# MO Center= 4.4D-01, -2.6D-01, -8.3D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318852 1 C s 64 -0.291168 3 C s
# 92 0.231554 4 Cl s 91 -0.130133 4 Cl s
# 159 -0.127784 6 O s 93 0.121171 4 Cl s
# 68 -0.112817 3 C s 2 -0.110231 1 C s
# 38 -0.109652 2 C pz 60 0.099695 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.281906D-01
# MO Center= -1.6D-01, -5.1D-01, 2.0D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252086 2 C s 64 -0.207758 3 C s
# 43 -0.182319 2 C s 6 -0.167628 1 C s
# 92 0.158599 4 Cl s 131 0.140947 5 O px
# 132 -0.128097 5 O py 234 -0.101935 12 H s
# 93 0.099258 4 Cl s 127 0.095770 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.411063D-01
# MO Center= -3.1D-02, -8.7D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.206980 6 O px 156 0.143166 6 O px
# 43 0.136318 2 C s 164 0.133636 6 O px
# 244 -0.129931 13 H s 132 -0.121729 5 O py
# 9 -0.114231 1 C pz 8 -0.113565 1 C py
# 37 -0.111057 2 C py 67 0.106804 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.106330D-01
# MO Center= -1.3D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.171646 5 O px 36 0.158510 2 C px
# 135 -0.132011 5 O px 127 -0.116621 5 O px
# 8 -0.110625 1 C py 132 0.109556 5 O py
# 32 0.108351 2 C px 194 -0.107593 8 H s
# 234 0.108077 12 H s 204 0.100258 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.016767D-01
# MO Center= 1.3D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.202442 3 C px 214 0.161651 10 H s
# 61 0.143828 3 C px 38 -0.127104 2 C pz
# 69 0.123273 3 C px 134 0.121444 5 O s
# 132 -0.119570 5 O py 213 0.120039 10 H s
# 14 -0.118729 1 C s 37 -0.112943 2 C py
#
# Vector 20 Occ=2.000000D+00 E=-4.624266D-01
# MO Center= 2.2D-01, -4.3D-01, -4.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.151072 1 C py 104 0.148414 4 Cl py
# 160 -0.135363 6 O px 162 -0.119937 6 O pz
# 7 0.117947 1 C px 194 0.105541 8 H s
# 4 0.104367 1 C py 38 0.096650 2 C pz
# 95 -0.096183 4 Cl py 184 0.096243 7 H s
#
# Vector 21 Occ=2.000000D+00 E=-4.596155D-01
# MO Center= 1.5D-01, -3.6D-01, 3.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.167269 3 C pz 224 0.155147 11 H s
# 65 -0.120279 3 C px 223 0.117159 11 H s
# 63 0.116369 3 C pz 71 0.115611 3 C pz
# 162 0.115906 6 O pz 7 -0.109221 1 C px
# 166 0.096956 6 O pz 38 -0.095191 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.360117D-01
# MO Center= 5.4D-01, -2.0D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.222662 4 Cl py 161 0.171464 6 O py
# 7 -0.156416 1 C px 184 -0.147989 7 H s
# 95 -0.145380 4 Cl py 66 -0.134955 3 C py
# 165 0.135366 6 O py 9 -0.133518 1 C pz
# 93 0.126301 4 Cl s 157 0.116375 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042076D-01
# MO Center= -1.8D-01, -1.1D-01, 2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.272230 4 Cl py 131 0.191273 5 O px
# 95 -0.176696 4 Cl py 135 0.157133 5 O px
# 101 0.131906 4 Cl py 127 0.130088 5 O px
# 107 0.127524 4 Cl py 93 0.117555 4 Cl s
# 161 -0.112680 6 O py 66 -0.105803 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.671234D-01
# MO Center= -2.9D-01, -6.8D-01, -1.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.260149 2 C s 72 -0.204899 3 C s
# 132 0.183846 5 O py 162 -0.166640 6 O pz
# 204 0.162700 9 H s 37 -0.159887 2 C py
# 136 0.147890 5 O py 166 -0.147598 6 O pz
# 134 -0.146072 5 O s 128 0.129198 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.540446D-01
# MO Center= -1.6D-01, -1.1D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.183240 6 O px 163 -0.183523 6 O s
# 133 0.173401 5 O pz 137 0.158418 5 O pz
# 162 0.156966 6 O pz 164 -0.140302 6 O px
# 166 0.134434 6 O pz 132 0.132926 5 O py
# 159 -0.129750 6 O s 156 -0.128904 6 O px
#
# Vector 26 Occ=2.000000D+00 E=-3.280005D-01
# MO Center= -3.7D-02, 1.2D+00, 6.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.404929 2 C s 105 0.406439 4 Cl pz
# 108 0.282480 4 Cl pz 96 -0.253110 4 Cl pz
# 103 0.226655 4 Cl px 102 0.191623 4 Cl pz
# 72 -0.184156 3 C s 106 0.159392 4 Cl px
# 104 0.155069 4 Cl py 14 -0.139768 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.209634D-01
# MO Center= 1.2D-01, 1.3D+00, 6.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.419439 4 Cl px 106 0.290214 4 Cl px
# 105 -0.282151 4 Cl pz 94 -0.260512 4 Cl px
# 100 0.197560 4 Cl px 108 -0.197626 4 Cl pz
# 96 0.175726 4 Cl pz 102 -0.133481 4 Cl pz
# 196 0.114167 8 H s 43 -0.103175 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.146601D-01
# MO Center= -4.8D-01, -4.2D-01, -2.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.300969 5 O pz 137 0.291176 5 O pz
# 103 -0.210664 4 Cl px 129 0.208255 5 O pz
# 72 0.196298 3 C s 43 -0.156409 2 C s
# 161 -0.156764 6 O py 106 -0.148704 4 Cl px
# 165 -0.135861 6 O py 94 0.130280 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.806107D-01
# MO Center= 6.4D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.281031 2 C s 162 0.249046 6 O pz
# 166 0.244453 6 O pz 161 -0.225048 6 O py
# 165 -0.210570 6 O py 14 -0.203472 1 C s
# 158 0.172466 6 O pz 105 0.161017 4 Cl pz
# 157 -0.155046 6 O py 137 -0.142131 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.877258D-02
# MO Center= 2.1D-01, 7.1D-01, 9.5D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.732563 3 C s 109 -2.199997 4 Cl s
# 43 -1.189875 2 C s 74 1.104704 3 C py
# 111 0.880327 4 Cl py 216 -0.759729 10 H s
# 196 0.627549 8 H s 68 0.552073 3 C s
# 45 -0.520421 2 C py 236 0.474797 12 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.582611D-02
# MO Center= 3.1D-01, -2.3D-01, 7.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.287603 1 C s 72 3.263888 3 C s
# 43 -1.510039 2 C s 226 -1.198212 11 H s
# 206 -0.949495 9 H s 216 -0.935789 10 H s
# 45 -0.803214 2 C py 196 -0.689333 8 H s
# 186 -0.543914 7 H s 236 -0.485958 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 6.863180D-03
# MO Center= -3.9D-01, -2.6D-02, -5.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.594273 10 H s 72 1.227358 3 C s
# 109 -1.096072 4 Cl s 73 -1.046482 3 C px
# 246 -0.974227 13 H s 46 -0.962735 2 C pz
# 236 -0.894525 12 H s 111 0.623216 4 Cl py
# 186 0.620903 7 H s 196 -0.576029 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.150169D-02
# MO Center= 4.0D-01, -5.7D-01, 4.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.812553 1 C s 226 2.580129 11 H s
# 43 -2.300333 2 C s 186 -1.788072 7 H s
# 72 -1.340850 3 C s 206 -1.210985 9 H s
# 45 -1.183786 2 C py 73 1.062640 3 C px
# 236 0.816345 12 H s 216 -0.773252 10 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.334733D-02
# MO Center= 4.5D-01, -1.2D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.837947 9 H s 45 2.243867 2 C py
# 43 -2.096873 2 C s 216 -1.343376 10 H s
# 186 -1.079430 7 H s 14 0.999121 1 C s
# 196 -1.002277 8 H s 73 0.778001 3 C px
# 205 0.758821 9 H s 226 0.737823 11 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.524614D-02
# MO Center= 2.6D-01, 5.2D-01, -2.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.467759 1 C s 43 -7.869888 2 C s
# 196 -4.064525 8 H s 226 -3.422357 11 H s
# 216 3.010684 10 H s 45 -1.940499 2 C py
# 72 1.904957 3 C s 73 -1.862900 3 C px
# 236 1.604159 12 H s 15 -1.362804 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.781619D-02
# MO Center= 6.4D-01, -3.7D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.368176 2 C s 72 -11.582364 3 C s
# 216 3.224743 10 H s 186 -2.852273 7 H s
# 75 2.608471 3 C pz 45 2.143654 2 C py
# 246 1.734422 13 H s 15 1.588759 1 C px
# 109 1.322602 4 Cl s 236 -1.257793 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.765316D-02
# MO Center= 7.9D-01, -1.4D-01, -3.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.964937 9 H s 186 3.893189 7 H s
# 196 -3.474161 8 H s 43 3.194925 2 C s
# 226 3.162939 11 H s 45 -2.781010 2 C py
# 14 -2.259098 1 C s 75 -1.562093 3 C pz
# 16 1.430806 1 C py 17 -1.339041 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.370780D-02
# MO Center= 5.3D-01, -3.2D-01, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.344587 3 C s 43 -8.721620 2 C s
# 44 -2.706535 2 C px 75 -2.515599 3 C pz
# 186 -2.343543 7 H s 15 2.064237 1 C px
# 109 -1.951270 4 Cl s 45 -1.877218 2 C py
# 196 1.727448 8 H s 73 -1.487082 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.087933D-02
# MO Center= 2.0D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.594100 3 C s 109 -4.391884 4 Cl s
# 43 -3.158648 2 C s 111 2.397589 4 Cl py
# 74 2.268919 3 C py 73 -1.433567 3 C px
# 226 -1.419201 11 H s 44 1.392182 2 C px
# 196 -1.343386 8 H s 206 1.183684 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.047649D-02
# MO Center= 2.5D-01, -3.1D-01, 5.0D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.858292 2 C s 14 -8.764979 1 C s
# 72 -7.128496 3 C s 45 5.227946 2 C py
# 206 3.541270 9 H s 75 2.703349 3 C pz
# 138 -2.595391 5 O s 17 -2.576033 1 C pz
# 73 2.250488 3 C px 15 2.013277 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.028593D-02
# MO Center= -1.2D-01, 3.6D-01, -1.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.420841 1 C s 43 -4.552366 2 C s
# 15 -3.536081 1 C px 17 3.324597 1 C pz
# 46 2.360479 2 C pz 167 -2.334581 6 O s
# 72 -1.870552 3 C s 206 -1.852484 9 H s
# 138 -1.655741 5 O s 45 -1.554842 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 9.544450D-02
# MO Center= -1.5D-01, -4.4D-01, -5.9D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.710706 2 C s 14 -8.965062 1 C s
# 72 -8.264945 3 C s 75 4.309526 3 C pz
# 16 2.859219 1 C py 167 2.408238 6 O s
# 186 2.346327 7 H s 216 -2.277073 10 H s
# 44 2.094564 2 C px 246 2.041488 13 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.001095D-01
# MO Center= 2.9D-01, -3.3D-01, 4.6D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.544533 1 C s 186 4.449681 7 H s
# 206 -4.371511 9 H s 43 3.464200 2 C s
# 216 -2.993105 10 H s 72 -2.813057 3 C s
# 109 2.610516 4 Cl s 75 2.572439 3 C pz
# 15 -2.398651 1 C px 17 2.343949 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089349D-01
# MO Center= 9.2D-01, -3.0D-01, 7.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.135969 3 C s 43 4.523670 2 C s
# 206 -3.538146 9 H s 45 -3.322261 2 C py
# 186 -2.910531 7 H s 15 2.694895 1 C px
# 14 -2.174045 1 C s 226 -2.147605 11 H s
# 216 -2.078544 10 H s 46 -1.564396 2 C pz
#
# Vector 45 Occ=0.000000D+00 E= 1.120006D-01
# MO Center= -7.0D-01, 1.1D+00, 2.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.880624 3 C s 43 7.358754 2 C s
# 44 2.877166 2 C px 236 2.743897 12 H s
# 14 -2.377580 1 C s 110 1.840663 4 Cl px
# 206 -1.707198 9 H s 112 1.570754 4 Cl pz
# 109 1.173588 4 Cl s 73 -0.845955 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164400D-01
# MO Center= 7.7D-01, 2.0D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.887657 3 C s 43 -7.274458 2 C s
# 14 3.657045 1 C s 16 -3.576303 1 C py
# 216 -2.955700 10 H s 196 2.908325 8 H s
# 109 -2.763038 4 Cl s 186 -2.672400 7 H s
# 236 1.687951 12 H s 206 -1.590095 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.196110D-01
# MO Center= 2.9D-02, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.627573 2 C s 72 -17.495393 3 C s
# 46 9.550923 2 C pz 45 7.228797 2 C py
# 74 5.335196 3 C py 73 5.247847 3 C px
# 216 -4.017265 10 H s 14 -3.467326 1 C s
# 109 -2.334179 4 Cl s 167 2.201732 6 O s
#
# Vector 48 Occ=0.000000D+00 E= 1.262554D-01
# MO Center= 1.0D+00, -3.8D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.066670 3 C s 73 -5.624205 3 C px
# 226 -5.641520 11 H s 14 -5.367934 1 C s
# 216 4.932001 10 H s 186 4.211215 7 H s
# 45 -3.971222 2 C py 206 -3.560856 9 H s
# 43 3.488066 2 C s 44 3.145186 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.280159D-01
# MO Center= 2.2D-01, 1.2D-01, 1.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 4.702845 9 H s 45 4.458683 2 C py
# 196 -4.477987 8 H s 46 -4.384073 2 C pz
# 74 -3.527613 3 C py 109 3.479241 4 Cl s
# 226 -3.487195 11 H s 73 -3.251029 3 C px
# 186 -3.069550 7 H s 15 2.972468 1 C px
#
# Vector 50 Occ=0.000000D+00 E= 1.384125D-01
# MO Center= 2.8D-02, 5.2D-01, -8.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 34.110423 1 C s 43 -23.305266 2 C s
# 46 9.871019 2 C pz 196 -8.456835 8 H s
# 15 -5.324138 1 C px 45 -3.562537 2 C py
# 74 3.175387 3 C py 167 -3.080318 6 O s
# 17 2.400034 1 C pz 236 2.291706 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441344D-01
# MO Center= 4.0D-01, -7.4D-01, 8.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.440045 2 C s 72 -31.807125 3 C s
# 206 -7.533963 9 H s 109 7.456643 4 Cl s
# 14 -5.004203 1 C s 226 4.658291 11 H s
# 44 4.416894 2 C px 196 -3.759121 8 H s
# 46 3.458137 2 C pz 17 -3.105783 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.496871D-01
# MO Center= 8.1D-01, -6.3D-01, 3.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.061416 3 C s 14 -15.736262 1 C s
# 45 -7.606522 2 C py 186 7.586629 7 H s
# 43 -7.419525 2 C s 75 -6.802250 3 C pz
# 46 -6.754158 2 C pz 17 -5.918248 1 C pz
# 216 -5.890174 10 H s 226 5.895565 11 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.649173D-01
# MO Center= 1.2D-01, -3.7D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.959299 2 C s 14 18.648339 1 C s
# 72 -8.115911 3 C s 46 7.577729 2 C pz
# 109 7.191725 4 Cl s 17 5.350272 1 C pz
# 138 4.147434 5 O s 45 -3.926283 2 C py
# 75 3.335712 3 C pz 226 -2.896759 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.742361D-01
# MO Center= 2.9D-01, -1.1D-01, -2.6D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.118820 2 C s 14 -20.445644 1 C s
# 72 -12.712698 3 C s 44 6.112117 2 C px
# 75 5.654594 3 C pz 74 5.383811 3 C py
# 17 -4.720241 1 C pz 196 -4.497539 8 H s
# 109 -4.264671 4 Cl s 45 3.625316 2 C py
#
# Vector 55 Occ=0.000000D+00 E= 1.772100D-01
# MO Center= 5.0D-01, -1.7D-01, 3.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.025378 2 C s 109 -14.990317 4 Cl s
# 14 -13.365585 1 C s 74 8.170950 3 C py
# 44 7.183577 2 C px 72 5.779543 3 C s
# 17 -5.193070 1 C pz 196 -5.045528 8 H s
# 111 4.610668 4 Cl py 16 4.402283 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.842632D-01
# MO Center= 2.5D-02, -9.6D-01, -9.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.233837 2 C s 14 -17.186854 1 C s
# 72 -13.612349 3 C s 45 8.290801 2 C py
# 15 5.022192 1 C px 186 -4.957741 7 H s
# 17 -4.092395 1 C pz 206 3.648953 9 H s
# 196 3.533915 8 H s 16 -2.554527 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.013662D-01
# MO Center= -1.4D-01, -4.4D-01, -3.7D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 23.147899 2 C s 72 -17.738444 3 C s
# 14 -5.763853 1 C s 73 4.691232 3 C px
# 46 4.569698 2 C pz 75 4.304006 3 C pz
# 45 3.955507 2 C py 216 -3.267000 10 H s
# 74 3.154006 3 C py 196 2.942594 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.178153D-01
# MO Center= 1.6D-01, -4.9D-01, -2.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.861813 2 C s 72 -19.491425 3 C s
# 74 7.353986 3 C py 109 -6.661027 4 Cl s
# 45 6.381554 2 C py 46 4.726600 2 C pz
# 75 4.648441 3 C pz 44 3.723021 2 C px
# 10 3.542508 1 C s 73 2.924886 3 C px
#
# Vector 59 Occ=0.000000D+00 E= 2.244128D-01
# MO Center= -3.5D-01, -2.7D-01, -2.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.693834 2 C s 14 -23.141043 1 C s
# 72 -18.432922 3 C s 109 6.825436 4 Cl s
# 39 -5.450893 2 C s 46 -5.225509 2 C pz
# 45 4.747299 2 C py 17 -4.443502 1 C pz
# 15 3.795776 1 C px 235 -3.309529 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.289529D-01
# MO Center= -2.1D-01, -6.7D-01, -5.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.302657 1 C s 43 -18.445098 2 C s
# 46 8.239826 2 C pz 17 5.714927 1 C pz
# 72 -5.664762 3 C s 109 -4.223872 4 Cl s
# 45 3.001692 2 C py 93 2.514449 4 Cl s
# 74 2.452042 3 C py 75 2.440857 3 C pz
#
# Vector 61 Occ=0.000000D+00 E= 2.386152D-01
# MO Center= 5.8D-02, -7.3D-01, -6.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.929455 3 C s 43 15.700995 2 C s
# 14 -9.130273 1 C s 46 5.893093 2 C pz
# 10 -5.799511 1 C s 73 5.621386 3 C px
# 226 4.683839 11 H s 39 4.528031 2 C s
# 109 3.199450 4 Cl s 74 3.090571 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.487972D-01
# MO Center= 1.9D-01, -3.0D-01, -3.3D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.694265 1 C s 43 -23.666060 2 C s
# 72 9.089599 3 C s 68 6.060793 3 C s
# 45 -5.508831 2 C py 17 4.278816 1 C pz
# 39 -4.133114 2 C s 15 -3.720675 1 C px
# 46 3.341787 2 C pz 109 3.172218 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 2.559491D-01
# MO Center= -1.9D-01, -7.1D-01, -7.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 24.518223 3 C s 43 -17.249326 2 C s
# 109 -6.961737 4 Cl s 75 -5.611691 3 C pz
# 45 -4.700917 2 C py 44 -3.247862 2 C px
# 215 -2.183880 10 H s 195 2.140938 8 H s
# 138 2.080853 5 O s 15 2.060957 1 C px
#
# Vector 64 Occ=0.000000D+00 E= 2.672752D-01
# MO Center= 4.0D-02, -9.3D-01, 4.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 24.528242 3 C s 14 -17.540465 1 C s
# 109 -7.769384 4 Cl s 46 -7.173494 2 C pz
# 206 7.035893 9 H s 45 6.509474 2 C py
# 43 -4.374235 2 C s 205 4.295896 9 H s
# 216 -4.097007 10 H s 75 -4.010339 3 C pz
#
# Vector 65 Occ=0.000000D+00 E= 2.696778D-01
# MO Center= -3.9D-02, -3.1D-01, -8.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 28.258565 3 C s 14 -24.016774 1 C s
# 109 -8.528052 4 Cl s 46 -6.138281 2 C pz
# 75 -5.146274 3 C pz 17 -5.045437 1 C pz
# 195 4.340162 8 H s 215 -2.930339 10 H s
# 196 2.856361 8 H s 10 -2.765264 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.909940D-01
# MO Center= 2.2D-01, -7.5D-01, -7.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.304812 3 C s 43 -25.502464 2 C s
# 109 -13.724130 4 Cl s 45 -5.839902 2 C py
# 15 -5.094491 1 C px 73 -4.700574 3 C px
# 75 -4.617888 3 C pz 225 -3.716582 11 H s
# 186 3.649583 7 H s 74 3.540498 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014646D-01
# MO Center= 2.5D-01, -1.2D+00, -1.6D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.120076 2 C s 14 -12.698738 1 C s
# 72 -8.972578 3 C s 17 -7.637555 1 C pz
# 44 6.774305 2 C px 196 -5.348378 8 H s
# 74 5.206396 3 C py 186 4.801697 7 H s
# 46 4.140309 2 C pz 15 -3.880160 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154466D-01
# MO Center= 1.2D-02, -7.6D-01, -3.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.983483 3 C s 109 -11.174807 4 Cl s
# 43 9.731977 2 C s 45 6.467806 2 C py
# 46 -5.314489 2 C pz 14 -5.160356 1 C s
# 206 4.526380 9 H s 215 -3.627690 10 H s
# 44 3.481977 2 C px 185 -3.382922 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.469689D-01
# MO Center= -2.6D-01, -1.6D+00, -4.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.545791 1 C s 43 -18.138731 2 C s
# 45 9.652146 2 C py 46 8.024259 2 C pz
# 206 7.165446 9 H s 186 -4.799664 7 H s
# 72 -4.669440 3 C s 140 -4.649799 5 O py
# 235 4.292389 12 H s 16 -4.139635 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.489490D-01
# MO Center= -4.1D-01, -9.5D-01, -2.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.745154 2 C s 138 -9.492757 5 O s
# 186 -5.443103 7 H s 167 -4.819790 6 O s
# 109 -4.645746 4 Cl s 15 4.381177 1 C px
# 72 4.168781 3 C s 39 4.032116 2 C s
# 16 -4.009939 1 C py 45 3.633679 2 C py
#
# Vector 71 Occ=0.000000D+00 E= 3.536870D-01
# MO Center= -4.7D-01, -8.5D-01, -1.0D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.078909 2 C s 72 -12.210709 3 C s
# 167 11.587229 6 O s 14 -7.755118 1 C s
# 245 -6.830748 13 H s 15 5.043649 1 C px
# 46 4.931792 2 C pz 138 4.661216 5 O s
# 45 4.443781 2 C py 235 -4.304721 12 H s
#
# Vector 72 Occ=0.000000D+00 E= 3.729260D-01
# MO Center= -9.0D-02, -4.2D-01, -2.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.448375 2 C s 14 -20.144812 1 C s
# 138 -11.929608 5 O s 45 8.698839 2 C py
# 167 6.902854 6 O s 72 -5.077228 3 C s
# 109 -4.969225 4 Cl s 206 4.903447 9 H s
# 73 -4.459576 3 C px 235 4.265810 12 H s
#
# Vector 73 Occ=0.000000D+00 E= 3.822675D-01
# MO Center= 1.7D-01, 1.2D+00, 5.4D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.106521 3 C s 39 -8.940029 2 C s
# 14 -7.693417 1 C s 46 -4.767211 2 C pz
# 43 3.748838 2 C s 44 -2.759059 2 C px
# 35 2.655599 2 C s 45 2.449239 2 C py
# 109 -2.452293 4 Cl s 196 2.418381 8 H s
#
# Vector 74 Occ=0.000000D+00 E= 3.974092D-01
# MO Center= 5.5D-02, 4.7D-01, -5.5D-03, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.057465 1 C s 138 -5.923933 5 O s
# 39 5.232370 2 C s 72 5.112631 3 C s
# 109 -4.346433 4 Cl s 196 -3.678322 8 H s
# 15 -3.355279 1 C px 68 -3.025536 3 C s
# 46 2.798995 2 C pz 195 -2.477708 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.080973D-01
# MO Center= 1.2D-01, 6.7D-01, 4.1D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.053035 1 C s 43 -10.814432 2 C s
# 45 -8.770124 2 C py 196 -5.753880 8 H s
# 73 -5.150355 3 C px 206 -4.953829 9 H s
# 15 -4.689582 1 C px 39 4.666029 2 C s
# 10 4.215568 1 C s 16 4.083408 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.256440D-01
# MO Center= 1.1D-01, 5.9D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.542125 2 C s 109 -7.391150 4 Cl s
# 72 5.337922 3 C s 14 -4.659248 1 C s
# 68 4.281773 3 C s 138 -3.546576 5 O s
# 74 3.298275 3 C py 45 2.956346 2 C py
# 215 -2.742639 10 H s 206 2.004908 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.375368D-01
# MO Center= 1.6D-01, 5.7D-01, 5.6D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.387632 2 C s 68 -6.802682 3 C s
# 43 -6.031588 2 C s 10 -4.370766 1 C s
# 72 4.200313 3 C s 235 -2.899171 12 H s
# 75 -2.879693 3 C pz 46 -2.761116 2 C pz
# 138 2.559184 5 O s 74 -2.261230 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.528462D-01
# MO Center= 2.0D-01, 1.0D+00, 7.6D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.516934 1 C s 72 -10.657667 3 C s
# 43 -9.353777 2 C s 109 8.012134 4 Cl s
# 68 -4.684775 3 C s 45 -3.204442 2 C py
# 10 2.752353 1 C s 138 2.708459 5 O s
# 167 -2.712100 6 O s 46 2.502821 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.629430D-01
# MO Center= -1.3D-01, 8.2D-01, -1.4D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.370581 3 C s 68 5.983609 3 C s
# 43 -5.031694 2 C s 39 -4.366257 2 C s
# 138 3.657631 5 O s 235 -3.400738 12 H s
# 109 -2.712808 4 Cl s 64 -1.617990 3 C s
# 185 1.624571 7 H s 108 -1.552062 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.659182D-01
# MO Center= -1.1D-01, 1.2D+00, 8.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.009850 2 C s 72 -8.321354 3 C s
# 68 -3.549803 3 C s 39 -3.172971 2 C s
# 14 -3.055254 1 C s 75 3.036516 3 C pz
# 10 2.785287 1 C s 216 2.571588 10 H s
# 226 -2.583849 11 H s 73 -2.523715 3 C px
#
# Vector 81 Occ=0.000000D+00 E= 4.752089D-01
# MO Center= 2.9D-01, -5.0D-01, -2.4D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.551971 1 C s 43 -13.918008 2 C s
# 10 12.377572 1 C s 167 -8.027129 6 O s
# 39 -5.407444 2 C s 196 -4.464591 8 H s
# 68 -4.400490 3 C s 6 -3.705837 1 C s
# 45 -3.310599 2 C py 195 -2.987688 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.978235D-01
# MO Center= 5.0D-01, 5.6D-01, 4.6D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.395452 2 C s 72 -13.057419 3 C s
# 14 -12.090636 1 C s 68 -6.327645 3 C s
# 109 4.688413 4 Cl s 10 -3.922340 1 C s
# 17 -3.912930 1 C pz 45 3.838439 2 C py
# 226 3.593588 11 H s 73 3.380651 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.084526D-01
# MO Center= 4.4D-01, -3.8D-01, 3.8D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.506859 3 C s 43 -18.293253 2 C s
# 39 5.310127 2 C s 68 -4.729591 3 C s
# 45 -4.452982 2 C py 46 -3.088995 2 C pz
# 42 2.760342 2 C pz 14 2.571529 1 C s
# 109 -2.283146 4 Cl s 11 -2.243866 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.213704D-01
# MO Center= 6.2D-01, -1.6D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.514956 2 C s 14 -16.997403 1 C s
# 72 -13.962438 3 C s 10 -12.201051 1 C s
# 68 -6.156002 3 C s 45 5.462505 2 C py
# 39 4.402192 2 C s 74 3.557737 3 C py
# 167 3.574007 6 O s 138 -3.541244 5 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.258903D-01
# MO Center= -3.8D-02, -3.1D-01, 4.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.214299 1 C s 43 -7.194494 2 C s
# 72 6.754610 3 C s 235 4.225751 12 H s
# 14 4.179956 1 C s 138 -3.751534 5 O s
# 225 3.036589 11 H s 45 -2.953803 2 C py
# 109 -2.346884 4 Cl s 206 -2.258604 9 H s
#
# Vector 86 Occ=0.000000D+00 E= 5.390744D-01
# MO Center= 3.6D-01, -3.8D-01, -1.8D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.910631 1 C s 93 4.039913 4 Cl s
# 245 -3.771515 13 H s 68 3.743245 3 C s
# 39 3.420162 2 C s 72 -3.095612 3 C s
# 216 2.939046 10 H s 10 -2.763763 1 C s
# 185 1.923468 7 H s 43 -1.855975 2 C s
#
# Vector 87 Occ=0.000000D+00 E= 5.472642D-01
# MO Center= 2.4D-01, -2.5D-01, -5.7D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.766337 2 C s 72 -12.956016 3 C s
# 14 -11.867744 1 C s 39 7.685707 2 C s
# 45 6.022948 2 C py 109 -3.958344 4 Cl s
# 68 -3.601187 3 C s 138 -2.906997 5 O s
# 15 2.843448 1 C px 74 2.790953 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.538748D-01
# MO Center= 8.7D-02, -3.8D-01, 2.0D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.171388 2 C s 14 -9.297964 1 C s
# 39 -8.035316 2 C s 109 -7.015098 4 Cl s
# 10 6.768553 1 C s 45 4.155800 2 C py
# 138 -4.117292 5 O s 42 3.402427 2 C pz
# 235 3.059112 12 H s 68 2.986704 3 C s
#
# Vector 89 Occ=0.000000D+00 E= 5.766866D-01
# MO Center= 9.2D-02, 5.4D-02, 2.2D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.300955 3 C s 68 10.192556 3 C s
# 109 -8.318801 4 Cl s 10 -7.404088 1 C s
# 43 -6.107987 2 C s 225 -4.139058 11 H s
# 215 -3.922200 10 H s 235 3.735036 12 H s
# 45 -3.583557 2 C py 75 -3.401823 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.817282D-01
# MO Center= 4.7D-01, -4.0D-01, -3.1D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -9.936455 3 C s 43 9.791628 2 C s
# 39 -6.643778 2 C s 14 -6.300693 1 C s
# 13 4.423487 1 C pz 45 3.496695 2 C py
# 93 3.346175 4 Cl s 15 3.030277 1 C px
# 40 -2.813295 2 C px 225 2.538365 11 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.915577D-01
# MO Center= 7.3D-02, -2.7D-01, 6.1D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -10.946131 3 C s 43 -10.205346 2 C s
# 14 9.956416 1 C s 68 -8.754624 3 C s
# 45 -7.735989 2 C py 39 7.004550 2 C s
# 93 5.623434 4 Cl s 215 5.319353 10 H s
# 46 4.879243 2 C pz 109 4.121945 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.025221D-01
# MO Center= 5.2D-01, -6.4D-01, 4.6D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.039707 1 C s 10 11.520864 1 C s
# 43 -6.785377 2 C s 72 4.988841 3 C s
# 39 -4.792410 2 C s 185 -4.026390 7 H s
# 225 -3.928026 11 H s 138 -3.649701 5 O s
# 245 -3.264191 13 H s 69 -2.772606 3 C px
#
# Vector 93 Occ=0.000000D+00 E= 6.186098D-01
# MO Center= 4.6D-02, -4.4D-01, 1.2D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.864881 2 C s 72 -11.775407 3 C s
# 39 10.762328 2 C s 14 -9.911304 1 C s
# 205 -6.340322 9 H s 93 -4.022531 4 Cl s
# 206 -4.000552 9 H s 109 3.839369 4 Cl s
# 10 -3.355010 1 C s 235 -3.143874 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.275854D-01
# MO Center= 3.5D-01, -1.1D-01, -1.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.051866 1 C s 43 -10.452679 2 C s
# 68 6.974102 3 C s 46 6.061592 2 C pz
# 93 5.227780 4 Cl s 17 4.190034 1 C pz
# 72 -4.119044 3 C s 109 -3.912493 4 Cl s
# 42 -3.679599 2 C pz 74 3.202838 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.463919D-01
# MO Center= 3.1D-01, -5.6D-01, -3.0D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.939184 3 C s 43 17.553125 2 C s
# 109 6.225189 4 Cl s 14 -5.168707 1 C s
# 215 3.764477 10 H s 75 3.641638 3 C pz
# 44 3.342601 2 C px 39 -3.163345 2 C s
# 138 -2.950787 5 O s 11 -2.887118 1 C px
#
# Vector 96 Occ=0.000000D+00 E= 6.516065D-01
# MO Center= 2.1D-01, 5.8D-02, -3.4D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.922986 1 C s 39 5.544353 2 C s
# 10 4.873717 1 C s 195 -4.746544 8 H s
# 167 -4.433661 6 O s 43 3.112751 2 C s
# 205 -2.786406 9 H s 68 -2.676210 3 C s
# 109 -2.476758 4 Cl s 93 2.346268 4 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 6.736933D-01
# MO Center= 1.9D-01, -1.9D-02, 1.5D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.616622 1 C s 39 13.972627 2 C s
# 43 -12.684919 2 C s 72 -10.706659 3 C s
# 109 8.652970 4 Cl s 93 -4.718982 4 Cl s
# 17 4.155792 1 C pz 74 -3.981203 3 C py
# 44 -3.524318 2 C px 138 -3.469703 5 O s
#
# Vector 98 Occ=0.000000D+00 E= 6.893311D-01
# MO Center= 5.0D-02, -5.3D-01, -3.6D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.822877 1 C s 167 -9.185692 6 O s
# 68 7.195557 3 C s 138 -6.573654 5 O s
# 43 4.162827 2 C s 72 4.059984 3 C s
# 6 -4.035107 1 C s 40 -3.932511 2 C px
# 245 3.827772 13 H s 45 -3.390004 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.032273D-01
# MO Center= 1.4D-02, -3.7D-01, 6.1D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.065431 3 C s 43 -18.065235 2 C s
# 39 16.367071 2 C s 68 -9.156836 3 C s
# 138 -4.822335 5 O s 46 -4.525658 2 C pz
# 109 -4.542982 4 Cl s 35 -4.377388 2 C s
# 75 -3.959775 3 C pz 14 -3.822902 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 7.271845D-01
# MO Center= -6.6D-02, -7.4D-01, -6.6D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.261306 2 C s 14 -7.866654 1 C s
# 10 6.420697 1 C s 72 -5.501933 3 C s
# 39 -3.065199 2 C s 45 2.752602 2 C py
# 17 -2.722824 1 C pz 46 -2.310115 2 C pz
# 163 -2.254943 6 O s 235 -2.238829 12 H s
#
# Vector 101 Occ=0.000000D+00 E= 7.481193D-01
# MO Center= -2.5D-04, 1.0D-01, 6.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.123033 2 C s 43 -7.112385 2 C s
# 138 -6.830831 5 O s 14 6.594564 1 C s
# 10 4.613844 1 C s 72 4.394571 3 C s
# 167 -4.118023 6 O s 68 3.039566 3 C s
# 235 2.989316 12 H s 69 -2.501404 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.140734D-01
# MO Center= -3.9D-01, -1.5D-01, 1.0D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -10.828404 2 C s 10 10.222440 1 C s
# 68 6.177369 3 C s 14 5.699433 1 C s
# 72 -4.537808 3 C s 43 -4.508424 2 C s
# 6 -2.917824 1 C s 167 -2.917974 6 O s
# 35 2.130886 2 C s 109 2.133562 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.390598D-01
# MO Center= 6.9D-03, 4.6D-01, 4.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.810209 3 C s 93 7.190543 4 Cl s
# 43 -6.721341 2 C s 68 -4.503995 3 C s
# 138 4.311686 5 O s 45 -3.704901 2 C py
# 92 -2.774252 4 Cl s 41 -2.723298 2 C py
# 167 -2.393911 6 O s 40 2.297493 2 C px
#
# Vector 104 Occ=0.000000D+00 E= 8.512696D-01
# MO Center= 2.9D-01, -3.1D-01, -2.5D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.360154 2 C s 10 -10.084654 1 C s
# 93 -5.266791 4 Cl s 35 -3.263035 2 C s
# 72 -3.221293 3 C s 68 2.647135 3 C s
# 13 -2.497666 1 C pz 6 2.427382 1 C s
# 92 1.967964 4 Cl s 56 -1.879312 2 C dyy
#
# Vector 105 Occ=0.000000D+00 E= 8.592965D-01
# MO Center= 2.8D-03, 1.1D-01, 2.3D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.765276 3 C s 39 -6.916797 2 C s
# 14 4.324220 1 C s 45 -4.004347 2 C py
# 43 -3.928987 2 C s 64 -3.210161 3 C s
# 41 -3.048393 2 C py 167 -2.908474 6 O s
# 71 -2.316197 3 C pz 206 -2.196348 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.032690D-01
# MO Center= 1.1D-01, -7.2D-01, -3.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.845256 1 C s 43 -6.485787 2 C s
# 39 -5.623873 2 C s 72 5.558807 3 C s
# 14 4.045301 1 C s 42 3.812397 2 C pz
# 45 -3.375153 2 C py 6 -3.294707 1 C s
# 167 -3.212341 6 O s 68 -2.836219 3 C s
#
# Vector 107 Occ=0.000000D+00 E= 9.183704D-01
# MO Center= -9.6D-02, -4.0D-01, 1.4D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.592375 2 C s 68 -6.239895 3 C s
# 138 -4.954945 5 O s 10 -4.260140 1 C s
# 93 3.994539 4 Cl s 45 3.811794 2 C py
# 43 2.919675 2 C s 134 2.826420 5 O s
# 41 2.681191 2 C py 109 -2.641189 4 Cl s
#
# Vector 108 Occ=0.000000D+00 E= 9.356823D-01
# MO Center= 3.0D-01, -4.9D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.836580 2 C s 72 -5.093982 3 C s
# 14 -4.276003 1 C s 93 2.544066 4 Cl s
# 40 -2.500090 2 C px 167 2.473369 6 O s
# 134 -2.301928 5 O s 11 2.014846 1 C px
# 13 1.816256 1 C pz 71 1.723483 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.874668D-01
# MO Center= -2.2D-01, -8.7D-01, -6.6D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.325983 2 C s 72 6.158264 3 C s
# 109 -4.463689 4 Cl s 42 -3.137658 2 C pz
# 138 -2.999871 5 O s 13 -2.806941 1 C pz
# 10 -2.786346 1 C s 41 2.742125 2 C py
# 167 -2.596186 6 O s 164 -2.388218 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.002012D+00
# MO Center= 3.0D-01, -4.7D-01, -1.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.683675 3 C s 10 4.950022 1 C s
# 68 -3.765714 3 C s 12 -3.547337 1 C py
# 134 -3.510594 5 O s 43 -3.322382 2 C s
# 14 2.861547 1 C s 69 2.720331 3 C px
# 167 -2.614674 6 O s 163 -2.268631 6 O s
#
# Vector 111 Occ=0.000000D+00 E= 1.026845D+00
# MO Center= -2.0D-01, -5.1D-01, -6.3D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.926075 2 C s 138 -6.100063 5 O s
# 14 -3.401037 1 C s 167 -3.173977 6 O s
# 40 -3.098714 2 C px 45 2.822247 2 C py
# 109 -2.585845 4 Cl s 46 -2.554715 2 C pz
# 72 2.467273 3 C s 71 -2.019141 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.038236D+00
# MO Center= -4.0D-01, -6.0D-01, -3.4D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.671429 2 C s 14 -8.991479 1 C s
# 10 -4.900998 1 C s 39 4.861257 2 C s
# 93 -3.812979 4 Cl s 46 -3.707429 2 C pz
# 163 2.818588 6 O s 134 -2.788755 5 O s
# 40 -2.479709 2 C px 69 2.323603 3 C px
#
# Vector 113 Occ=0.000000D+00 E= 1.077129D+00
# MO Center= 3.8D-01, -4.6D-01, -2.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.218226 2 C s 43 5.243218 2 C s
# 68 -3.780043 3 C s 138 -2.924369 5 O s
# 41 2.829757 2 C py 42 -2.745494 2 C pz
# 10 -2.615349 1 C s 11 2.419503 1 C px
# 93 2.425555 4 Cl s 72 -2.343579 3 C s
#
# Vector 114 Occ=0.000000D+00 E= 1.088504D+00
# MO Center= -5.7D-02, -8.3D-01, -4.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.788571 2 C s 10 3.797275 1 C s
# 138 -3.739736 5 O s 72 -3.664191 3 C s
# 163 3.471818 6 O s 68 -3.312902 3 C s
# 206 -2.793100 9 H s 45 -2.518550 2 C py
# 167 -2.349699 6 O s 93 2.099734 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.098739D+00
# MO Center= 1.0D-01, -7.9D-01, -6.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 24.741803 2 C s 14 -18.338497 1 C s
# 10 -7.169100 1 C s 167 6.758268 6 O s
# 138 -6.708652 5 O s 39 5.956047 2 C s
# 72 -5.820964 3 C s 45 5.365988 2 C py
# 68 -4.389521 3 C s 134 3.526741 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.102815D+00
# MO Center= 2.5D-01, -6.9D-01, -2.9D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.013083 1 C s 43 -7.932828 2 C s
# 10 3.924225 1 C s 134 2.987574 5 O s
# 46 2.846793 2 C pz 45 -2.023406 2 C py
# 11 -2.002219 1 C px 93 1.789251 4 Cl s
# 71 -1.567127 3 C pz 196 -1.536072 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.116811D+00
# MO Center= -6.4D-01, -8.4D-01, 6.0D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.437593 2 C s 14 -7.800227 1 C s
# 138 -7.785168 5 O s 45 3.802804 2 C py
# 10 -3.170419 1 C s 39 2.626194 2 C s
# 109 -2.413474 4 Cl s 134 2.404017 5 O s
# 15 2.017595 1 C px 72 -1.869670 3 C s
#
# Vector 118 Occ=0.000000D+00 E= 1.122576D+00
# MO Center= 7.0D-02, -8.6D-01, -5.7D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.117996 2 C s 10 -7.177771 1 C s
# 43 6.529236 2 C s 68 -4.949272 3 C s
# 14 -3.434024 1 C s 134 -2.316583 5 O s
# 42 -2.149392 2 C pz 163 2.122634 6 O s
# 72 -2.030643 3 C s 64 1.960467 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149490D+00
# MO Center= 2.5D-01, -8.3D-01, -8.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.637871 2 C s 14 9.735422 1 C s
# 163 8.148968 6 O s 10 -6.465773 1 C s
# 167 -4.230155 6 O s 138 3.163331 5 O s
# 46 2.712506 2 C pz 11 2.605008 1 C px
# 159 -2.050797 6 O s 39 1.960510 2 C s
#
# Vector 120 Occ=0.000000D+00 E= 1.155340D+00
# MO Center= -1.7D-01, -6.6D-01, 5.8D-03, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.603752 2 C s 43 3.450517 2 C s
# 41 -3.320098 2 C py 68 2.967168 3 C s
# 10 -2.789690 1 C s 71 -2.062892 3 C pz
# 205 -1.920047 9 H s 138 -1.669063 5 O s
# 70 -1.601984 3 C py 12 1.536111 1 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177056D+00
# MO Center= -1.3D-01, -1.2D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.958733 2 C s 72 -9.332007 3 C s
# 10 -8.338331 1 C s 39 6.621847 2 C s
# 14 -5.368519 1 C s 68 -4.996751 3 C s
# 44 3.904704 2 C px 167 3.591904 6 O s
# 46 3.437928 2 C pz 134 -3.259963 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.191204D+00
# MO Center= -1.7D-01, -6.2D-01, -2.6D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.164581 2 C s 163 -6.015741 6 O s
# 72 -5.485459 3 C s 45 4.677421 2 C py
# 14 -3.986517 1 C s 134 -3.307951 5 O s
# 68 -2.994083 3 C s 167 2.969343 6 O s
# 15 2.864999 1 C px 41 2.791547 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.215201D+00
# MO Center= 3.1D-01, -4.5D-01, 1.7D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.108315 3 C s 14 5.175143 1 C s
# 10 5.121112 1 C s 43 -5.005333 2 C s
# 138 -4.519433 5 O s 68 4.416342 3 C s
# 39 -3.843723 2 C s 134 3.579215 5 O s
# 109 -2.552699 4 Cl s 167 -2.545899 6 O s
#
# Vector 124 Occ=0.000000D+00 E= 1.221052D+00
# MO Center= 3.3D-01, -5.8D-01, -4.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.646398 3 C s 72 7.015857 3 C s
# 134 -5.591819 5 O s 40 -4.373116 2 C px
# 43 -3.974304 2 C s 10 3.068153 1 C s
# 71 -2.813752 3 C pz 12 -2.570450 1 C py
# 64 -2.395892 3 C s 82 -2.170724 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.227524D+00
# MO Center= 1.9D-01, -4.0D-01, 3.3D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.556148 1 C s 39 -6.139222 2 C s
# 40 3.374249 2 C px 68 3.225044 3 C s
# 14 3.157582 1 C s 41 -2.594547 2 C py
# 70 2.598539 3 C py 11 -2.569286 1 C px
# 6 -2.531521 1 C s 93 -2.505218 4 Cl s
#
# Vector 126 Occ=0.000000D+00 E= 1.264712D+00
# MO Center= 2.6D-02, -5.9D-01, -1.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.111686 3 C s 43 -7.096279 2 C s
# 68 6.481064 3 C s 134 3.315038 5 O s
# 42 -2.952517 2 C pz 11 2.545903 1 C px
# 109 -2.294505 4 Cl s 225 -1.920327 11 H s
# 14 1.784673 1 C s 64 -1.572172 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272401D+00
# MO Center= 3.3D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.908429 2 C s 39 4.601482 2 C s
# 134 -3.395327 5 O s 138 -3.326321 5 O s
# 68 -3.230769 3 C s 14 -2.937048 1 C s
# 40 -2.888849 2 C px 10 2.730335 1 C s
# 93 -2.147342 4 Cl s 64 2.061804 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.310262D+00
# MO Center= 2.8D-01, -3.1D-01, -2.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.856441 1 C s 43 -3.998692 2 C s
# 35 -2.433688 2 C s 70 -2.410123 3 C py
# 46 2.175742 2 C pz 58 -2.147019 2 C dzz
# 13 2.023238 1 C pz 72 1.974291 3 C s
# 42 -1.836632 2 C pz 196 -1.817596 8 H s
#
# Vector 129 Occ=0.000000D+00 E= 1.315519D+00
# MO Center= 3.1D-01, -4.5D-01, -2.5D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.894836 3 C s 43 7.420084 2 C s
# 10 -7.163670 1 C s 14 -5.032143 1 C s
# 71 -4.021662 3 C pz 64 -3.994189 3 C s
# 72 -3.204483 3 C s 85 -2.736663 3 C dyy
# 13 -2.635603 1 C pz 6 2.426790 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321934D+00
# MO Center= 3.9D-01, -4.1D-01, -1.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.517769 1 C s 10 6.844933 1 C s
# 72 -5.476320 3 C s 43 -5.363135 2 C s
# 39 -3.899297 2 C s 41 -3.888514 2 C py
# 215 3.006171 10 H s 109 2.978150 4 Cl s
# 13 2.934382 1 C pz 93 2.907544 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.364705D+00
# MO Center= 2.4D-01, -5.2D-01, -4.2D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.546902 2 C s 68 -5.230539 3 C s
# 43 -4.838031 2 C s 134 4.326196 5 O s
# 13 4.060170 1 C pz 42 3.475749 2 C pz
# 71 3.410960 3 C pz 163 3.359476 6 O s
# 167 2.942122 6 O s 12 2.724675 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391052D+00
# MO Center= 1.6D-01, -4.0D-01, -2.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.275577 2 C s 163 -3.898995 6 O s
# 10 -3.853490 1 C s 72 -3.723938 3 C s
# 68 3.503520 3 C s 39 2.466771 2 C s
# 6 2.331184 1 C s 29 2.186058 1 C dzz
# 195 2.192617 8 H s 69 -2.068530 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 1.399655D+00
# MO Center= 1.2D-01, -5.4D-01, -1.3D-03, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.311340 1 C s 68 4.591631 3 C s
# 134 -4.118309 5 O s 6 -4.062002 1 C s
# 163 3.389237 6 O s 45 -3.031809 2 C py
# 14 3.006468 1 C s 27 -2.902580 1 C dyy
# 43 -2.881135 2 C s 29 -2.783593 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.411695D+00
# MO Center= -1.8D-03, -7.9D-01, -3.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.409225 1 C s 43 -6.023807 2 C s
# 68 5.660263 3 C s 39 -5.598960 2 C s
# 14 3.763056 1 C s 235 3.180013 12 H s
# 167 -3.019594 6 O s 163 -3.003484 6 O s
# 245 2.922871 13 H s 41 -2.734773 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.424829D+00
# MO Center= 9.2D-02, -8.8D-01, -4.9D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.877033 1 C s 10 8.813422 1 C s
# 72 -5.459280 3 C s 43 -4.139445 2 C s
# 134 -3.069185 5 O s 167 -3.081579 6 O s
# 6 -2.910435 1 C s 109 2.905021 4 Cl s
# 68 2.879601 3 C s 40 -2.506554 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457601D+00
# MO Center= 3.5D-01, -6.7D-01, 1.0D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.636130 3 C s 10 4.330577 1 C s
# 194 3.521747 8 H s 138 3.028113 5 O s
# 27 -2.610986 1 C dyy 163 2.563385 6 O s
# 6 -2.456612 1 C s 42 2.389764 2 C pz
# 12 -2.341574 1 C py 40 2.285631 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 1.463931D+00
# MO Center= 2.7D-01, -6.7D-01, 1.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.945120 2 C s 68 -4.948231 3 C s
# 10 4.824041 1 C s 205 -3.427860 9 H s
# 72 -3.002311 3 C s 206 -2.474218 9 H s
# 64 2.414261 3 C s 11 -2.399954 1 C px
# 45 -2.338730 2 C py 87 2.211553 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 1.468504D+00
# MO Center= -3.4D-01, -5.2D-01, 2.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.509131 3 C s 39 -4.084045 2 C s
# 42 3.889195 2 C pz 235 3.429083 12 H s
# 64 -3.036408 3 C s 134 -2.734376 5 O s
# 43 2.640495 2 C s 82 -2.604247 3 C dxx
# 6 2.585447 1 C s 138 -2.509041 5 O s
#
# Vector 139 Occ=0.000000D+00 E= 1.482622D+00
# MO Center= 3.7D-01, -3.7D-01, -4.9D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.966808 1 C s 72 -5.074497 3 C s
# 39 -3.932848 2 C s 11 3.488092 1 C px
# 46 2.876013 2 C pz 134 2.764266 5 O s
# 68 -2.743440 3 C s 40 2.593961 2 C px
# 10 -2.500664 1 C s 41 -2.490881 2 C py
#
# Vector 140 Occ=0.000000D+00 E= 1.525695D+00
# MO Center= 8.5D-01, -1.6D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.673916 3 C s 14 4.554235 1 C s
# 39 -3.528434 2 C s 85 -3.483484 3 C dyy
# 87 -3.261870 3 C dzz 64 -2.915010 3 C s
# 215 -2.883382 10 H s 185 -2.607916 7 H s
# 82 -2.318251 3 C dxx 10 2.263013 1 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.547564D+00
# MO Center= 2.9D-01, -4.2D-01, -2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.008775 3 C s 64 3.933537 3 C s
# 39 -3.732701 2 C s 184 -3.396406 7 H s
# 24 3.350732 1 C dxx 68 -3.272693 3 C s
# 82 3.120692 3 C dxx 14 -2.797826 1 C s
# 43 -2.519371 2 C s 6 2.409380 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.570942D+00
# MO Center= 4.9D-01, -6.0D-01, 2.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.254105 3 C s 14 -6.742916 1 C s
# 39 5.373494 2 C s 45 -3.870019 2 C py
# 41 -3.812204 2 C py 205 -3.801702 9 H s
# 109 -2.976564 4 Cl s 204 -2.890833 9 H s
# 215 -2.815526 10 H s 214 -2.696691 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593625D+00
# MO Center= 1.7D-01, -5.9D-01, 8.3D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.783065 2 C s 10 7.450524 1 C s
# 14 7.188823 1 C s 72 -5.157991 3 C s
# 58 -4.129363 2 C dzz 35 -3.663516 2 C s
# 53 -3.330499 2 C dxx 167 -3.208539 6 O s
# 205 -3.011213 9 H s 195 -2.909033 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609481D+00
# MO Center= 1.2D-01, -5.6D-01, 8.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.179091 3 C s 10 9.546829 1 C s
# 43 -7.596749 2 C s 167 -4.846122 6 O s
# 138 -4.604105 5 O s 6 -4.433614 1 C s
# 24 -3.679050 1 C dxx 27 -2.800398 1 C dyy
# 29 -2.761743 1 C dzz 224 -2.693241 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.620440D+00
# MO Center= 7.3D-03, -3.3D-01, 1.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.586984 2 C s 68 -9.849402 3 C s
# 43 -6.333573 2 C s 72 6.008318 3 C s
# 35 -5.477833 2 C s 56 -4.491029 2 C dyy
# 53 -4.093944 2 C dxx 41 3.722601 2 C py
# 64 3.415958 3 C s 10 -3.259660 1 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.639489D+00
# MO Center= 2.3D-01, -6.2D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 23.399759 2 C s 10 -16.377186 1 C s
# 35 -7.612182 2 C s 56 -6.515688 2 C dyy
# 6 5.583990 1 C s 14 5.481418 1 C s
# 58 -5.179347 2 C dzz 68 -4.754473 3 C s
# 27 4.491058 1 C dyy 53 -4.251511 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.696854D+00
# MO Center= -6.0D-02, -4.9D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.384369 1 C s 39 -8.106920 2 C s
# 204 -3.503992 9 H s 57 -3.330740 2 C dyz
# 35 3.233596 2 C s 41 -3.169301 2 C py
# 56 3.042008 2 C dyy 43 2.822457 2 C s
# 134 2.522689 5 O s 24 -2.507868 1 C dxx
#
# Vector 148 Occ=0.000000D+00 E= 1.800507D+00
# MO Center= 8.0D-02, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.642908 4 Cl s 72 9.234443 3 C s
# 109 -7.285500 4 Cl s 43 -6.059953 2 C s
# 122 -5.146715 4 Cl dyy 68 -5.003025 3 C s
# 119 -5.025635 4 Cl dxx 124 -5.022486 4 Cl dzz
# 10 3.466095 1 C s 64 2.710651 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860460D+00
# MO Center= -4.8D-01, -7.6D-01, -7.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.131979 2 C s 14 -6.119682 1 C s
# 39 4.991401 2 C s 68 -3.486685 3 C s
# 72 -3.196193 3 C s 41 2.542429 2 C py
# 45 1.827849 2 C py 93 1.688167 4 Cl s
# 10 -1.505637 1 C s 57 1.506532 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.912103D+00
# MO Center= -3.8D-01, -1.2D+00, -1.0D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.261401 1 C s 39 -2.354727 2 C s
# 72 -2.322662 3 C s 10 2.156071 1 C s
# 134 -1.590152 5 O s 6 -1.577461 1 C s
# 27 -1.552689 1 C dyy 194 1.521710 8 H s
# 138 1.161361 5 O s 55 -1.140829 2 C dxz
#
# Vector 151 Occ=0.000000D+00 E= 2.005591D+00
# MO Center= -1.9D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.379928 3 C s 43 4.032407 2 C s
# 42 -2.081330 2 C pz 46 1.625325 2 C pz
# 14 1.503903 1 C s 54 -1.346258 2 C dxy
# 224 -1.165019 11 H s 74 0.976474 3 C py
# 27 0.921462 1 C dyy 39 -0.922180 2 C s
#
# Vector 152 Occ=0.000000D+00 E= 2.042954D+00
# MO Center= -3.4D-01, -8.0D-01, -6.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.646415 2 C s 10 4.069080 1 C s
# 68 -3.826469 3 C s 72 -3.679272 3 C s
# 55 2.546937 2 C dxz 24 -2.072401 1 C dxx
# 14 -2.027612 1 C s 25 -1.555700 1 C dxy
# 109 1.513893 4 Cl s 93 -1.505736 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.121869D+00
# MO Center= -8.3D-01, -7.6D-01, -2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.929323 1 C s 72 3.611788 3 C s
# 39 -2.831329 2 C s 134 -2.782921 5 O s
# 54 -2.371218 2 C dxy 35 2.171544 2 C s
# 204 -1.990978 9 H s 41 -1.688182 2 C py
# 135 -1.670066 5 O px 43 1.576353 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.178774D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 -2.283971 6 O s 14 2.081729 1 C s
# 26 1.885776 1 C dxz 138 -1.883087 5 O s
# 68 1.758936 3 C s 167 -1.628088 6 O s
# 55 1.542753 2 C dxz 10 1.395618 1 C s
# 165 -1.384104 6 O py 234 -1.216874 12 H s
#
# Vector 155 Occ=0.000000D+00 E= 2.231356D+00
# MO Center= 1.7D-01, -1.1D+00, -1.5D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.143357 6 O s 43 -4.770553 2 C s
# 10 -4.449705 1 C s 12 2.256929 1 C py
# 14 2.206110 1 C s 28 -2.170734 1 C dyz
# 134 2.079984 5 O s 165 1.814077 6 O py
# 166 1.783456 6 O pz 164 1.739339 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274467D+00
# MO Center= -5.7D-01, -2.4D-01, -6.8D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.377232 2 C s 39 4.481887 2 C s
# 134 -4.288842 5 O s 40 -3.668443 2 C px
# 138 -3.607243 5 O s 135 -3.020069 5 O px
# 163 -2.897349 6 O s 109 -2.726599 4 Cl s
# 68 2.540439 3 C s 234 -2.084898 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322027D+00
# MO Center= 1.3D-02, 1.3D+00, 5.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.074789 2 C s 163 2.895579 6 O s
# 244 -2.647742 13 H s 103 -1.886959 4 Cl px
# 100 1.672724 4 Cl px 134 -1.573998 5 O s
# 164 -1.474705 6 O px 72 -1.342517 3 C s
# 10 1.267886 1 C s 106 1.241587 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.328827D+00
# MO Center= -4.2D-04, -7.6D-01, -1.2D+00, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.305638 6 O s 244 -6.956110 13 H s
# 164 -3.974875 6 O px 250 -2.861729 13 H px
# 72 2.594982 3 C s 134 -2.558654 5 O s
# 167 -2.199153 6 O s 245 1.944451 13 H s
# 45 -1.551113 2 C py 168 1.545748 6 O px
#
# Vector 159 Occ=0.000000D+00 E= 2.369545D+00
# MO Center= -7.3D-01, -9.3D-02, 5.3D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.573818 2 C s 234 6.213976 12 H s
# 134 -6.047932 5 O s 72 -5.084693 3 C s
# 136 -3.605160 5 O py 14 -3.415672 1 C s
# 241 -2.441974 12 H py 244 1.823518 13 H s
# 39 -1.665914 2 C s 164 1.505202 6 O px
#
# Vector 160 Occ=0.000000D+00 E= 2.376463D+00
# MO Center= 1.5D-02, 1.4D+00, 7.0D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.563713 2 C s 39 -4.065091 2 C s
# 14 -2.968717 1 C s 72 -2.542079 3 C s
# 134 2.341983 5 O s 105 -1.938176 4 Cl pz
# 102 1.637326 4 Cl pz 244 -1.629158 13 H s
# 163 1.346934 6 O s 41 -1.334113 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.425024D+00
# MO Center= 7.6D-02, 1.7D+00, 9.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.059143 2 C s 39 4.832763 2 C s
# 14 -3.626728 1 C s 68 -2.728677 3 C s
# 10 -2.663011 1 C s 134 -2.105908 5 O s
# 115 1.831378 4 Cl dxz 72 -1.403002 3 C s
# 121 -1.351790 4 Cl dxz 45 1.264049 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.449644D+00
# MO Center= -1.8D-01, 1.1D+00, 6.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.347646 2 C s 134 4.655753 5 O s
# 68 -3.831541 3 C s 234 -3.849730 12 H s
# 136 2.263978 5 O py 35 -2.047807 2 C s
# 71 1.612431 3 C pz 10 -1.589660 1 C s
# 241 1.512282 12 H py 53 -1.497826 2 C dxx
#
# Vector 163 Occ=0.000000D+00 E= 2.460532D+00
# MO Center= -7.1D-02, 9.1D-01, 6.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.414579 2 C s 10 -3.051409 1 C s
# 138 -2.819299 5 O s 35 -2.693171 2 C s
# 56 -2.370179 2 C dyy 68 -2.334144 3 C s
# 72 1.966103 3 C s 58 -1.952279 2 C dzz
# 104 1.853308 4 Cl py 234 -1.730057 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.530221D+00
# MO Center= 1.0D-01, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.595816 2 C s 14 -2.643632 1 C s
# 138 -1.460276 5 O s 114 -1.433788 4 Cl dxy
# 45 1.274390 2 C py 120 1.260852 4 Cl dxy
# 40 -1.197136 2 C px 215 -1.174798 10 H s
# 73 1.130821 3 C px 214 0.993410 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.604948D+00
# MO Center= 9.6D-02, 1.4D+00, 7.9D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.066180 2 C s 138 -2.318588 5 O s
# 10 -2.001640 1 C s 35 -1.964893 2 C s
# 163 1.885266 6 O s 68 -1.863599 3 C s
# 41 1.831572 2 C py 72 1.652742 3 C s
# 56 -1.619817 2 C dyy 123 -1.508613 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.639087D+00
# MO Center= 1.6D-01, -7.4D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.922312 1 C s 43 -4.072821 2 C s
# 10 3.192911 1 C s 93 2.306608 4 Cl s
# 167 -2.246094 6 O s 184 2.030354 7 H s
# 11 -1.605954 1 C px 163 1.586091 6 O s
# 45 -1.534621 2 C py 194 -1.491597 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.688850D+00
# MO Center= -1.9D-01, 7.5D-01, 4.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.274233 4 Cl s 43 -5.694954 2 C s
# 68 -4.786881 3 C s 39 3.199470 2 C s
# 14 3.084840 1 C s 138 2.446244 5 O s
# 134 -1.894632 5 O s 119 -1.726248 4 Cl dxx
# 124 -1.702732 4 Cl dzz 92 -1.540121 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712449D+00
# MO Center= -5.4D-01, -1.7D-01, -3.7D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.920619 2 C s 72 -9.379917 3 C s
# 14 -8.324512 1 C s 39 -5.232466 2 C s
# 45 3.318980 2 C py 93 2.093864 4 Cl s
# 134 2.038309 5 O s 138 -1.927315 5 O s
# 68 -1.751786 3 C s 15 1.605635 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.774212D+00
# MO Center= 4.6D-01, -4.0D-01, 6.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.362365 3 C s 214 3.051162 10 H s
# 204 -2.917085 9 H s 68 -2.568749 3 C s
# 109 -2.045200 4 Cl s 138 -2.035071 5 O s
# 43 -1.894458 2 C s 163 -1.739039 6 O s
# 224 1.731613 11 H s 41 -1.712747 2 C py
#
# Vector 170 Occ=0.000000D+00 E= 2.806700D+00
# MO Center= 2.5D-01, -1.1D-02, 5.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.576647 11 H s 69 2.569580 3 C px
# 14 -2.214098 1 C s 214 -2.161371 10 H s
# 194 -2.055353 8 H s 71 -1.621675 3 C pz
# 39 1.434704 2 C s 134 -1.303021 5 O s
# 163 -1.244145 6 O s 244 -1.176755 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847670D+00
# MO Center= 8.1D-01, -6.4D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.832511 1 C s 184 3.859444 7 H s
# 43 -2.907742 2 C s 68 2.873666 3 C s
# 11 -2.115489 1 C px 41 -2.089368 2 C py
# 10 -1.855320 1 C s 204 -1.407081 9 H s
# 39 -1.344733 2 C s 183 -1.189255 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.920797D+00
# MO Center= 1.1D-01, -3.0D-01, -3.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.564721 2 C s 194 -2.511889 8 H s
# 72 -2.383477 3 C s 224 -2.382059 11 H s
# 35 -2.120246 2 C s 184 1.868322 7 H s
# 244 -1.702686 13 H s 134 -1.640806 5 O s
# 14 -1.617243 1 C s 12 1.598046 1 C py
#
# Vector 173 Occ=0.000000D+00 E= 3.014760D+00
# MO Center= 2.6D-01, -9.3D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.737827 9 H s 41 3.724789 2 C py
# 14 2.431191 1 C s 134 -2.185263 5 O s
# 56 -1.487918 2 C dyy 214 1.465743 10 H s
# 203 -1.192010 9 H s 35 -1.130690 2 C s
# 57 1.105957 2 C dyz 72 1.049216 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 3.045465D+00
# MO Center= 4.5D-01, -2.9D-01, 7.0D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.906182 2 C s 194 -3.241232 8 H s
# 14 -3.200111 1 C s 10 2.960026 1 C s
# 68 -2.929862 3 C s 72 -2.652421 3 C s
# 214 2.529455 10 H s 163 -2.179113 6 O s
# 167 2.144932 6 O s 184 -2.135898 7 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.134533D+00
# MO Center= 2.0D-01, -7.7D-01, 5.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.511972 1 C s 204 -3.055137 9 H s
# 224 -3.030839 11 H s 167 -2.659393 6 O s
# 41 -2.530078 2 C py 14 2.358351 1 C s
# 68 2.354647 3 C s 72 -2.170410 3 C s
# 138 -2.005153 5 O s 43 1.837422 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.189725D+00
# MO Center= 8.2D-02, -3.2D-01, 6.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.651509 5 O s 43 2.523222 2 C s
# 214 -2.521033 10 H s 138 -2.181798 5 O s
# 69 1.637512 3 C px 151 -1.353059 5 O dyy
# 224 1.331384 11 H s 153 -1.205690 5 O dzz
# 10 1.147856 1 C s 148 -1.063873 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201639D+00
# MO Center= 4.7D-01, -7.7D-01, -7.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.611021 1 C s 43 -5.567336 2 C s
# 163 5.411697 6 O s 39 3.808987 2 C s
# 167 -3.183894 6 O s 68 -2.855053 3 C s
# 10 -1.957443 1 C s 177 -1.697558 6 O dxx
# 194 -1.698157 8 H s 180 -1.558124 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.275596D+00
# MO Center= 4.0D-01, -7.2D-01, -7.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.475892 2 C s 163 -4.988116 6 O s
# 14 -4.640905 1 C s 72 -3.359248 3 C s
# 167 3.076733 6 O s 204 -1.586067 9 H s
# 214 -1.593153 10 H s 177 1.400325 6 O dxx
# 244 1.371806 13 H s 180 1.189803 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.303519D+00
# MO Center= -5.4D-01, -5.2D-01, -1.7D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.894358 5 O s 138 -5.156430 5 O s
# 43 4.900816 2 C s 163 2.216629 6 O s
# 14 -2.108764 1 C s 151 -2.112559 5 O dyy
# 10 -2.060201 1 C s 153 -2.040280 5 O dzz
# 184 2.001645 7 H s 148 -1.965730 5 O dxx
#
# Vector 180 Occ=0.000000D+00 E= 3.350485D+00
# MO Center= 4.3D-01, 2.1D-02, 5.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.470564 3 C py 42 2.454682 2 C pz
# 10 2.204597 1 C s 134 -2.098940 5 O s
# 66 1.675589 3 C py 104 1.592722 4 Cl py
# 41 1.559424 2 C py 163 -1.556416 6 O s
# 86 -1.482063 3 C dyz 93 -1.435812 4 Cl s
#
# Vector 181 Occ=0.000000D+00 E= 3.367603D+00
# MO Center= 4.0D-01, -2.5D-01, 4.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.453050 6 O s 68 -3.677700 3 C s
# 72 -3.238713 3 C s 10 -2.804562 1 C s
# 214 -2.683850 10 H s 64 2.245399 3 C s
# 224 -2.094779 11 H s 82 2.053764 3 C dxx
# 194 2.049829 8 H s 14 1.864176 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.406261D+00
# MO Center= 3.9D-01, -4.6D-01, -1.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.577246 1 C s 43 -2.911621 2 C s
# 13 2.793681 1 C pz 163 2.592608 6 O s
# 68 -2.468948 3 C s 39 -2.343565 2 C s
# 64 2.145443 3 C s 14 2.095034 1 C s
# 42 2.095382 2 C pz 72 1.807088 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.456539D+00
# MO Center= 4.0D-01, -3.7D-01, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.599184 2 C s 163 -4.890132 6 O s
# 14 -3.718201 1 C s 72 -1.850541 3 C s
# 184 1.651009 7 H s 138 -1.622144 5 O s
# 28 1.330842 1 C dyz 39 -1.290041 2 C s
# 45 1.211786 2 C py 7 -1.200822 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.483582D+00
# MO Center= 1.6D-01, -5.5D-01, 3.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.227437 5 O s 43 -3.394246 2 C s
# 163 2.890630 6 O s 40 2.620881 2 C px
# 14 2.473880 1 C s 135 1.742678 5 O px
# 72 1.719909 3 C s 36 1.687572 2 C px
# 39 -1.659636 2 C s 214 1.617338 10 H s
#
# Vector 185 Occ=0.000000D+00 E= 3.498970D+00
# MO Center= 3.1D-01, -3.1D-01, 5.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.950075 5 O s 72 1.598425 3 C s
# 41 1.355778 2 C py 39 -1.341782 2 C s
# 138 -1.338297 5 O s 135 1.210014 5 O px
# 184 1.198338 7 H s 204 1.159055 9 H s
# 163 -1.073096 6 O s 86 1.063572 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509741D+00
# MO Center= 4.4D-01, -3.3D-01, 6.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.773982 2 C s 72 -3.697143 3 C s
# 68 2.599633 3 C s 224 -2.550016 11 H s
# 42 -2.020173 2 C pz 65 -1.747411 3 C px
# 25 -1.482382 1 C dxy 11 1.394383 1 C px
# 10 -1.386545 1 C s 69 -1.388999 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.532500D+00
# MO Center= 3.6D-01, -3.2D-01, 4.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.454751 1 C s 204 2.534967 9 H s
# 134 2.333700 5 O s 214 2.290536 10 H s
# 72 -2.270349 3 C s 35 -2.002862 2 C s
# 138 -1.829584 5 O s 83 1.588910 3 C dxy
# 64 -1.564136 3 C s 69 -1.441933 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563419D+00
# MO Center= 4.1D-01, -5.5D-01, -2.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.146115 1 C s 163 3.079856 6 O s
# 39 -2.962151 2 C s 43 -2.415781 2 C s
# 68 2.208364 3 C s 194 2.191987 8 H s
# 13 2.125401 1 C pz 224 2.051821 11 H s
# 71 -2.027015 3 C pz 184 -1.868330 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.596556D+00
# MO Center= 5.0D-01, -4.1D-01, -1.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.465298 3 C s 194 2.831360 8 H s
# 12 -2.151616 1 C py 39 1.980462 2 C s
# 8 -1.841520 1 C py 41 1.799574 2 C py
# 109 -1.512465 4 Cl s 68 -1.474820 3 C s
# 184 -1.381714 7 H s 11 1.366971 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.625704D+00
# MO Center= 3.8D-01, -4.8D-01, -1.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -4.388558 2 C s 10 3.992047 1 C s
# 55 2.081777 2 C dxz 163 -1.901898 6 O s
# 35 1.731893 2 C s 28 1.710097 1 C dyz
# 42 1.673520 2 C pz 41 -1.646999 2 C py
# 83 1.466477 3 C dxy 69 -1.431999 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642901D+00
# MO Center= 2.6D-01, -6.8D-01, -2.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.389965 2 C s 10 6.099833 1 C s
# 43 -4.694114 2 C s 14 3.713167 1 C s
# 6 -3.402813 1 C s 68 3.319065 3 C s
# 167 -2.832276 6 O s 57 -2.704097 2 C dyz
# 194 2.700036 8 H s 214 -2.440683 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.671050D+00
# MO Center= 3.1D-01, -7.1D-01, -5.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -2.181698 2 C dxz 14 2.026280 1 C s
# 42 -1.654425 2 C pz 13 -1.635362 1 C pz
# 72 -1.625130 3 C s 40 1.585558 2 C px
# 7 1.521298 1 C px 29 -1.371621 1 C dzz
# 58 1.233063 2 C dzz 38 -1.222624 2 C pz
#
# Vector 193 Occ=0.000000D+00 E= 3.674595D+00
# MO Center= 1.4D-01, -7.4D-01, -1.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.296749 5 O s 43 2.261453 2 C s
# 54 -1.765246 2 C dxy 184 1.772745 7 H s
# 163 -1.761221 6 O s 14 -1.527148 1 C s
# 24 -1.531153 1 C dxx 58 1.529538 2 C dzz
# 26 1.502714 1 C dxz 68 -1.404454 3 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.684659D+00
# MO Center= 4.9D-01, -4.1D-01, 1.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.912448 3 C s 14 2.134684 1 C s
# 57 -1.616691 2 C dyz 224 -1.411522 11 H s
# 72 -1.350414 3 C s 25 1.276486 1 C dxy
# 71 -1.205947 3 C pz 163 1.199512 6 O s
# 28 -1.089137 1 C dyz 10 -1.079880 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.709627D+00
# MO Center= 1.9D-01, -6.1D-01, 9.1D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.186469 10 H s 57 2.051031 2 C dyz
# 194 1.868817 8 H s 43 1.756128 2 C s
# 84 -1.727092 3 C dxz 54 -1.673950 2 C dxy
# 224 -1.626102 11 H s 65 -1.457686 3 C px
# 28 1.310380 1 C dyz 82 -1.233828 3 C dxx
#
# Vector 196 Occ=0.000000D+00 E= 3.740090D+00
# MO Center= 1.5D-01, -5.4D-01, -5.4D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.796914 9 H s 56 -3.719187 2 C dyy
# 39 3.667454 2 C s 134 -3.628396 5 O s
# 184 2.718805 7 H s 35 -2.514196 2 C s
# 24 -1.991601 1 C dxx 43 1.899090 2 C s
# 40 -1.809079 2 C px 7 -1.577917 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.822943D+00
# MO Center= -1.3D-01, -3.6D-01, -2.6D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.000050 2 C s 58 -1.895997 2 C dzz
# 25 1.382133 1 C dxy 214 1.382094 10 H s
# 35 -1.351607 2 C s 83 1.332832 3 C dxy
# 65 -1.299171 3 C px 40 -1.258635 2 C px
# 134 -1.181711 5 O s 224 -1.173177 11 H s
#
# Vector 198 Occ=0.000000D+00 E= 3.860959D+00
# MO Center= -5.3D-01, -1.5D+00, -1.5D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.057838 2 C s 14 3.903368 1 C s
# 39 -2.854541 2 C s 10 2.396423 1 C s
# 72 -1.519977 3 C s 109 1.223263 4 Cl s
# 17 1.162083 1 C pz 42 0.937126 2 C pz
# 248 0.911498 13 H py 194 -0.734023 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.884540D+00
# MO Center= -2.4D-01, -3.2D-01, 1.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.296737 3 C s 72 2.040625 3 C s
# 14 -1.990785 1 C s 43 -1.873797 2 C s
# 39 -1.576924 2 C s 54 1.388557 2 C dxy
# 64 -1.307643 3 C s 10 -1.082823 1 C s
# 28 -1.074521 1 C dyz 57 1.075675 2 C dyz
#
# Vector 200 Occ=0.000000D+00 E= 3.911701D+00
# MO Center= 2.1D-01, -2.9D-01, 4.2D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.917371 2 C s 39 2.549815 2 C s
# 72 -2.287613 3 C s 14 -1.816000 1 C s
# 68 -1.746129 3 C s 134 -1.700401 5 O s
# 205 -0.973740 9 H s 58 -0.899746 2 C dzz
# 69 0.817844 3 C px 163 0.802002 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.953965D+00
# MO Center= 5.6D-01, -2.3D-01, 9.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.640298 2 C s 14 -2.220623 1 C s
# 72 -1.969218 3 C s 39 1.504595 2 C s
# 69 -1.316889 3 C px 138 -1.150687 5 O s
# 41 -1.063519 2 C py 205 -0.976914 9 H s
# 44 0.912874 2 C px 215 0.892564 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.989244D+00
# MO Center= 7.2D-01, -3.2D-01, -5.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.999872 2 C s 72 -2.315100 3 C s
# 39 0.929482 2 C s 163 0.878235 6 O s
# 45 0.841568 2 C py 195 -0.787425 8 H s
# 25 0.780085 1 C dxy 188 0.762678 7 H py
# 191 -0.763204 7 H py 93 -0.720323 4 Cl s
#
# Vector 203 Occ=0.000000D+00 E= 4.027387D+00
# MO Center= 6.9D-01, -5.1D-01, -3.6D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.110470 2 C s 72 -1.605998 3 C s
# 204 -1.247780 9 H s 41 -1.179210 2 C py
# 205 -0.954154 9 H s 10 0.854128 1 C s
# 12 0.817491 1 C py 69 -0.781198 3 C px
# 163 -0.775917 6 O s 215 0.759297 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.046673D+00
# MO Center= -1.3D-01, -5.5D-01, 2.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.149008 2 C s 72 -3.475865 3 C s
# 134 -2.434211 5 O s 40 -2.086972 2 C px
# 14 -2.014009 1 C s 10 1.931319 1 C s
# 41 -1.602274 2 C py 39 -1.395957 2 C s
# 135 -1.176770 5 O px 204 -1.156610 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.079848D+00
# MO Center= 1.8D-01, -7.4D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.019946 3 C s 43 -2.954358 2 C s
# 39 -1.987582 2 C s 10 1.878345 1 C s
# 42 1.630776 2 C pz 11 -1.424000 1 C px
# 109 -1.120324 4 Cl s 184 1.026246 7 H s
# 163 0.978104 6 O s 224 -0.960846 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.100299D+00
# MO Center= 1.4D-01, -5.5D-01, -3.5D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.700924 1 C s 43 -1.666211 2 C s
# 39 -1.530312 2 C s 68 1.416786 3 C s
# 72 1.312603 3 C s 36 0.932171 2 C px
# 224 -0.928285 11 H s 70 -0.812281 3 C py
# 10 0.798756 1 C s 167 -0.786570 6 O s
#
# Vector 207 Occ=0.000000D+00 E= 4.127090D+00
# MO Center= -5.5D-02, -8.5D-01, -1.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.230470 1 C s 10 1.972650 1 C s
# 72 -1.559201 3 C s 184 1.339132 7 H s
# 12 1.180227 1 C py 194 -1.107221 8 H s
# 46 1.030278 2 C pz 68 -0.984784 3 C s
# 204 -0.982353 9 H s 24 -0.855344 1 C dxx
#
# Vector 208 Occ=0.000000D+00 E= 4.161680D+00
# MO Center= 4.7D-01, -4.1D-01, 4.2D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.809552 3 C s 39 -2.199968 2 C s
# 71 -1.810843 3 C pz 163 -1.555874 6 O s
# 134 1.528481 5 O s 72 -1.374062 3 C s
# 64 -1.351050 3 C s 93 -1.304879 4 Cl s
# 82 -1.127048 3 C dxx 14 1.106673 1 C s
#
# Vector 209 Occ=0.000000D+00 E= 4.195375D+00
# MO Center= 3.7D-01, -5.3D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.501819 1 C s 39 -2.836728 2 C s
# 68 2.387540 3 C s 11 -1.775984 1 C px
# 12 -1.582000 1 C py 163 -1.487844 6 O s
# 72 1.466381 3 C s 204 -1.455579 9 H s
# 35 1.371311 2 C s 6 -1.206585 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.200837D+00
# MO Center= -1.4D-01, -7.6D-01, -3.8D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.795797 1 C s 43 -2.193619 2 C s
# 235 1.569391 12 H s 42 -1.466995 2 C pz
# 46 1.126536 2 C pz 234 -1.063918 12 H s
# 224 1.033276 11 H s 136 0.988069 5 O py
# 41 -0.946349 2 C py 212 0.879358 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.229615D+00
# MO Center= 4.8D-01, -1.7D-01, 6.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.551469 3 C s 68 2.385588 3 C s
# 10 -1.904193 1 C s 14 -1.833451 1 C s
# 39 -1.513782 2 C s 109 -1.234880 4 Cl s
# 163 1.183382 6 O s 40 1.028862 2 C px
# 134 1.030154 5 O s 204 -1.021976 9 H s
#
# Vector 212 Occ=0.000000D+00 E= 4.250290D+00
# MO Center= -1.8D-01, -1.2D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.296782 3 C s 14 -1.942488 1 C s
# 245 1.859931 13 H s 163 -1.820601 6 O s
# 12 -1.428883 1 C py 109 -1.362023 4 Cl s
# 41 1.228698 2 C py 235 1.187486 12 H s
# 13 -0.953716 1 C pz 177 0.952039 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.287263D+00
# MO Center= -7.5D-01, -8.0D-01, -6.6D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.009274 2 C s 134 3.276987 5 O s
# 39 -2.436635 2 C s 14 -2.222156 1 C s
# 72 -1.969794 3 C s 40 1.445332 2 C px
# 204 -1.260393 9 H s 235 -1.193076 12 H s
# 93 -1.077963 4 Cl s 151 -1.076654 5 O dyy
#
# Vector 214 Occ=0.000000D+00 E= 4.297722D+00
# MO Center= 1.2D-01, -5.7D-02, -6.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.502134 2 C s 39 4.845230 2 C s
# 41 3.210946 2 C py 35 -2.384472 2 C s
# 72 -2.127537 3 C s 14 -1.944951 1 C s
# 204 1.934256 9 H s 45 1.844569 2 C py
# 68 -1.801735 3 C s 56 -1.783869 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.344633D+00
# MO Center= 1.2D-01, -1.0D+00, -3.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.890231 3 C s 14 -2.106104 1 C s
# 68 1.502861 3 C s 184 1.481879 7 H s
# 42 -1.318680 2 C pz 39 1.217023 2 C s
# 38 1.051394 2 C pz 11 -1.037876 1 C px
# 235 -0.960238 12 H s 109 -0.944404 4 Cl s
#
# Vector 216 Occ=0.000000D+00 E= 4.576006D+00
# MO Center= 1.3D-01, 1.6D+00, 8.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.950990 4 Cl s 92 6.339591 4 Cl s
# 119 -4.464155 4 Cl dxx 124 -4.447889 4 Cl dzz
# 122 -4.410095 4 Cl dyy 109 -3.988217 4 Cl s
# 91 -3.677256 4 Cl s 113 -3.134013 4 Cl dxx
# 116 -3.128710 4 Cl dyy 118 -3.140609 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.606821D+00
# MO Center= 5.3D-01, -3.3D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.376455 4 Cl s 72 -2.901365 3 C s
# 43 -2.117839 2 C s 68 -2.058690 3 C s
# 92 1.605036 4 Cl s 205 1.377534 9 H s
# 124 -1.282712 4 Cl dzz 215 1.263646 10 H s
# 119 -1.214121 4 Cl dxx 41 1.172092 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.802220D+00
# MO Center= 6.0D-01, -3.7D-01, 4.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.755236 3 C s 14 -2.332324 1 C s
# 43 -1.576328 2 C s 109 -1.574471 4 Cl s
# 38 -1.514274 2 C pz 42 -1.055598 2 C pz
# 67 -0.933246 3 C pz 215 -0.912318 10 H s
# 6 -0.901489 1 C s 9 -0.860116 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.947991D+00
# MO Center= 1.7D-01, -1.1D+00, 3.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.071564 2 C s 72 -3.325554 3 C s
# 39 -1.634189 2 C s 14 -1.590668 1 C s
# 205 -1.429413 9 H s 37 1.218170 2 C py
# 68 1.173157 3 C s 206 -1.090257 9 H s
# 109 1.056299 4 Cl s 10 1.012594 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.035732D+00
# MO Center= 4.8D-01, -2.6D-01, 4.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.093905 2 C s 10 -0.949088 1 C s
# 65 0.904336 3 C px 184 0.807793 7 H s
# 224 0.774604 11 H s 43 -0.715120 2 C s
# 7 -0.640761 1 C px 68 -0.638590 3 C s
# 217 0.635768 10 H px 229 -0.637599 11 H pz
#
# Vector 221 Occ=0.000000D+00 E= 5.089210D+00
# MO Center= 4.7D-01, -9.9D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.048935 2 C s 14 -1.247480 1 C s
# 72 -1.141919 3 C s 134 -0.927344 5 O s
# 161 -0.835150 6 O py 45 0.768491 2 C py
# 162 0.772169 6 O pz 17 -0.750399 1 C pz
# 163 -0.705713 6 O s 214 0.707479 10 H s
#
# Vector 222 Occ=0.000000D+00 E= 5.132429D+00
# MO Center= 5.4D-01, -9.1D-01, -9.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.152831 2 C s 196 1.135481 8 H s
# 72 1.064152 3 C s 10 -1.001206 1 C s
# 15 0.937293 1 C px 16 -0.903857 1 C py
# 44 -0.907784 2 C px 161 0.862725 6 O py
# 65 -0.854018 3 C px 46 -0.832175 2 C pz
#
# Vector 223 Occ=0.000000D+00 E= 5.189857D+00
# MO Center= -1.1D+00, -7.2D-01, -5.9D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.835047 1 C s 68 1.538962 3 C s
# 133 -1.543617 5 O pz 46 1.484410 2 C pz
# 129 1.172648 5 O pz 137 1.165957 5 O pz
# 42 -1.048663 2 C pz 10 -0.818572 1 C s
# 45 0.822435 2 C py 109 -0.802139 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.588305D+00
# MO Center= -1.2D+00, -7.3D-01, 4.2D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.544350 2 C s 131 1.547352 5 O px
# 134 -1.452061 5 O s 35 -1.289341 2 C s
# 53 -1.225553 2 C dxx 72 1.075815 3 C s
# 127 -1.055087 5 O px 36 0.953292 2 C px
# 132 0.909591 5 O py 148 0.838866 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.616581D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.036563 1 C s 39 -1.301951 2 C s
# 162 1.276445 6 O pz 161 1.059307 6 O py
# 8 0.916017 1 C py 138 -0.883544 5 O s
# 158 -0.877973 6 O pz 6 -0.807740 1 C s
# 177 0.762191 6 O dxx 57 0.755937 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.992412D+00
# MO Center= -7.3D-01, -1.0D+00, -9.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.684172 2 C s 72 -1.971093 3 C s
# 39 -1.557834 2 C s 132 -1.317844 5 O py
# 160 -1.290485 6 O px 41 -1.210915 2 C py
# 234 1.081259 12 H s 204 -1.060603 9 H s
# 151 -1.035060 5 O dyy 244 -1.001900 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.012706D+00
# MO Center= -6.2D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.088137 2 C s 160 -1.455011 6 O px
# 244 -1.351567 13 H s 234 -1.287424 12 H s
# 132 1.204518 5 O py 56 -0.997258 2 C dyy
# 177 0.987307 6 O dxx 156 0.862930 6 O px
# 14 0.799057 1 C s 151 0.777231 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.918522D+00
# MO Center= -5.7D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.804019 2 C s 14 -2.019566 1 C s
# 146 1.296166 5 O dyz 10 -1.287833 1 C s
# 172 -1.069802 6 O dxy 72 -0.913588 3 C s
# 173 0.872823 6 O dxz 152 -0.813142 5 O dyz
# 45 0.778593 2 C py 41 0.750089 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.955946D+00
# MO Center= -6.7D-01, -1.2D+00, -9.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.393384 5 O dyz 43 1.182705 2 C s
# 72 -1.146121 3 C s 39 1.098109 2 C s
# 172 1.027456 6 O dxy 152 -0.898741 5 O dyz
# 173 -0.881127 6 O dxz 10 -0.777596 1 C s
# 178 -0.651771 6 O dxy 179 0.556514 6 O dxz
#
# Vector 230 Occ=0.000000D+00 E= 7.033008D+00
# MO Center= -6.3D-01, -1.2D+00, -9.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.393679 3 C s 144 1.250313 5 O dxz
# 10 -1.212101 1 C s 150 -0.893731 5 O dxz
# 43 -0.664550 2 C s 55 -0.624203 2 C dxz
# 134 -0.585328 5 O s 176 0.588152 6 O dzz
# 172 -0.577030 6 O dxy 174 -0.577107 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.054736D+00
# MO Center= -4.8D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.160873 1 C s 144 -1.038758 5 O dxz
# 134 -1.021881 5 O s 14 0.989557 1 C s
# 42 -0.795938 2 C pz 150 0.737601 5 O dxz
# 176 0.660872 6 O dzz 174 -0.653365 6 O dyy
# 72 -0.553427 3 C s 175 -0.522403 6 O dyz
#
# Vector 232 Occ=0.000000D+00 E= 7.127299D+00
# MO Center= -1.1D+00, -9.0D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.909080 2 C s 134 1.601393 5 O s
# 143 -1.444779 5 O dxy 43 -1.250317 2 C s
# 234 -1.225178 12 H s 136 1.146876 5 O py
# 149 1.105587 5 O dxy 10 -1.031202 1 C s
# 35 -0.945748 2 C s 54 0.865973 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.174562D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.945594 6 O s 14 -1.686355 1 C s
# 43 1.495138 2 C s 173 1.185531 6 O dxz
# 144 1.122742 5 O dxz 244 -0.992865 13 H s
# 179 -0.912414 6 O dxz 164 -0.885767 6 O px
# 175 -0.883485 6 O dyz 150 -0.871812 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.272057D+00
# MO Center= 1.3D-01, -1.6D+00, -2.0D+00, r^2= 8.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.401706 6 O s 43 -2.060059 2 C s
# 175 -1.545873 6 O dyz 181 1.426452 6 O dyz
# 6 -1.287809 1 C s 244 -1.212596 13 H s
# 166 1.125470 6 O pz 14 1.117727 1 C s
# 134 1.093637 5 O s 165 1.064984 6 O py
#
# Vector 235 Occ=0.000000D+00 E= 7.299583D+00
# MO Center= -1.2D+00, -8.6D-01, -2.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.390417 5 O s 43 -2.130931 2 C s
# 135 1.416283 5 O px 40 1.310316 2 C px
# 234 -1.303779 12 H s 35 -1.227334 2 C s
# 153 -1.102994 5 O dzz 143 1.053984 5 O dxy
# 138 1.016504 5 O s 68 -0.949410 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.486861D+00
# MO Center= -1.2D+00, -8.9D-01, -2.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.503422 2 C s 234 -1.755640 12 H s
# 138 -1.728114 5 O s 135 -1.457494 5 O px
# 39 1.387707 2 C s 136 1.316170 5 O py
# 40 -1.126355 2 C px 151 1.091832 5 O dyy
# 145 -0.999576 5 O dyy 14 -0.983381 1 C s
#
# Vector 237 Occ=0.000000D+00 E= 7.496662D+00
# MO Center= -3.9D-02, -1.5D+00, -1.8D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.219521 2 C s 244 1.926998 13 H s
# 164 1.622189 6 O px 72 -1.417467 3 C s
# 14 -1.333297 1 C s 171 1.050712 6 O dxx
# 177 -1.042942 6 O dxx 10 -0.974049 1 C s
# 250 0.955177 13 H px 45 0.934607 2 C py
#
# Vector 238 Occ=0.000000D+00 E= 8.757057D+00
# MO Center= 4.8D-01, 6.6D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.082299 3 C s 64 6.004512 3 C s
# 76 -3.130322 3 C dxx 79 -3.123573 3 C dyy
# 81 -3.117787 3 C dzz 82 -2.754050 3 C dxx
# 87 -2.737454 3 C dzz 85 -2.686338 3 C dyy
# 10 -2.089675 1 C s 72 1.930107 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839161D+00
# MO Center= 3.2D-01, -7.1D-01, -4.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.789491 2 C s 10 7.456577 1 C s
# 6 3.621978 1 C s 35 -3.602388 2 C s
# 68 2.976204 3 C s 56 2.371817 2 C dyy
# 53 2.307672 2 C dxx 27 -2.285890 1 C dyy
# 18 -2.208783 1 C dxx 21 -2.217026 1 C dyy
#
# Vector 240 Occ=0.000000D+00 E= 8.844153D+00
# MO Center= 3.0D-01, -7.4D-01, -4.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.694180 2 C s 10 5.055640 1 C s
# 6 4.354149 1 C s 43 -4.242615 2 C s
# 14 4.136883 1 C s 35 3.851347 2 C s
# 56 -2.499358 2 C dyy 58 -2.377612 2 C dzz
# 47 -2.349757 2 C dxx 52 -2.356753 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434154D+01
# MO Center= 9.3D-02, 1.9D+00, 9.2D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.351294 4 Cl s 92 4.870049 4 Cl s
# 90 -3.142700 4 Cl s 113 -2.636910 4 Cl dxx
# 116 -2.644241 4 Cl dyy 118 -2.636570 4 Cl dzz
# 119 -2.110909 4 Cl dxx 124 -2.111625 4 Cl dzz
# 122 -2.077712 4 Cl dyy 109 -1.634294 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776717D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.703824 6 O s 163 6.195780 6 O s
# 43 -5.168536 2 C s 14 4.979768 1 C s
# 174 -3.307052 6 O dyy 176 -3.305026 6 O dzz
# 171 -3.287180 6 O dxx 167 -3.116322 6 O s
# 182 -2.719695 6 O dzz 180 -2.705705 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781818D+01
# MO Center= -1.4D+00, -7.7D-01, 1.3D-02, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.623955 5 O s 134 6.572409 5 O s
# 43 5.842594 2 C s 138 -3.910696 5 O s
# 142 -3.304058 5 O dxx 145 -3.296820 5 O dyy
# 147 -3.313297 5 O dzz 14 -3.027273 1 C s
# 148 -2.796354 5 O dxx 153 -2.776216 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602169D+01
# MO Center= 9.5D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.231195 4 Cl px 94 3.205992 4 Cl px
# 100 -2.309293 4 Cl px 103 1.268632 4 Cl px
# 99 -1.159000 4 Cl pz 96 -1.149959 4 Cl pz
# 102 0.828480 4 Cl pz 106 -0.618487 4 Cl px
# 105 -0.456578 4 Cl pz 196 -0.444141 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.615294D+01
# MO Center= 9.4D-02, 1.9D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.425999 2 C s 99 -3.264133 4 Cl pz
# 96 -3.242495 4 Cl pz 102 2.354961 4 Cl pz
# 72 -2.051739 3 C s 39 -1.898638 2 C s
# 14 -1.792274 1 C s 105 -1.329941 4 Cl pz
# 97 -1.119971 4 Cl px 94 -1.112613 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717725D+01
# MO Center= 1.0D-01, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.526194 4 Cl py 98 3.516180 4 Cl py
# 101 -2.755315 4 Cl py 104 2.019028 4 Cl py
# 39 1.766961 2 C s 68 1.747017 3 C s
# 93 -1.142792 4 Cl s 70 0.901175 3 C py
# 92 0.783460 4 Cl s 134 -0.716136 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504593D+01
# MO Center= 4.2D-01, -2.7D-02, 1.1D+00, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.697699 3 C s 64 5.186468 3 C s
# 39 4.403609 2 C s 60 -4.225586 3 C s
# 43 -3.494357 2 C s 14 2.995723 1 C s
# 85 -2.875696 3 C dyy 87 -2.722798 3 C dzz
# 82 -2.705500 3 C dxx 79 -2.612484 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550767D+01
# MO Center= 5.0D-01, -6.4D-01, -7.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.358852 1 C s 39 6.777965 2 C s
# 6 4.701013 1 C s 2 -3.878024 1 C s
# 68 -3.590727 3 C s 14 3.519938 1 C s
# 43 -3.090219 2 C s 24 -2.681515 1 C dxx
# 29 -2.677397 1 C dzz 27 -2.497404 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587391D+01
# MO Center= 1.9D-01, -7.2D-01, -1.1D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.669743 2 C s 10 -7.023857 1 C s
# 68 -3.896035 3 C s 31 -3.758988 2 C s
# 35 3.773069 2 C s 56 -3.027429 2 C dyy
# 53 -2.897766 2 C dxx 58 -2.843660 2 C dzz
# 2 2.409446 1 C s 50 -2.330298 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731111D+01
# MO Center= 8.4D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.935296 6 O s 159 5.145039 6 O s
# 14 4.812314 1 C s 43 -4.484355 2 C s
# 155 -4.179823 6 O s 167 -3.249093 6 O s
# 154 2.607368 6 O s 180 -2.374270 6 O dyy
# 182 -2.382372 6 O dzz 177 -2.355182 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771679D+01
# MO Center= -1.3D+00, -8.3D-01, -1.3D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.468335 2 C s 134 6.481321 5 O s
# 130 5.106140 5 O s 14 -4.371583 1 C s
# 138 -4.262411 5 O s 126 -4.211849 5 O s
# 125 2.614349 5 O s 148 -2.509294 5 O dxx
# 151 -2.465891 5 O dyy 153 -2.471720 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211146D+02
# MO Center= 9.4D-02, 1.9D+00, 9.2D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766593 4 Cl s
# 88 -1.555297 4 Cl s 93 1.200593 4 Cl s
# 92 1.088778 4 Cl s 91 0.776469 4 Cl s
# 113 -0.623602 4 Cl dxx 116 -0.624999 4 Cl dyy
# 118 -0.623525 4 Cl dzz 119 -0.468972 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.03369196 y = 0.11089692 z = 0.04832291
#
# moments of inertia (a.u.)
# ------------------
# 1222.520613071359 -47.803803272908 19.218615007924
# -47.803803272908 722.535082261658 -445.828334341784
# 19.218615007924 -445.828334341784 868.418019360085
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.210192 0.390851 0.390851 -0.571511
# 1 0 1 0 0.124903 -0.344866 -0.344866 0.814635
# 1 0 0 1 0.591623 -0.350648 -0.350648 1.292920
#
# 2 2 0 0 -31.917920 -70.099916 -70.099916 108.281913
# 2 1 1 0 -1.143637 -11.819357 -11.819357 22.495077
# 2 1 0 1 2.916142 5.234608 5.234608 -7.553073
# 2 0 2 0 -36.647444 -192.858488 -192.858488 349.069531
# 2 0 1 1 -3.907843 -114.247737 -114.247737 224.587631
# 2 0 0 2 -34.629463 -164.416691 -164.416691 294.203920
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.247641 -1.235563 -2.187176 0.000054 0.000167 -0.000044
# 2 C -0.064573 -1.560638 0.363140 -0.000636 0.000007 0.000169
# 3 C 0.885053 0.192840 2.428135 0.000227 -0.000324 0.000090
# 4 Cl 0.176965 3.504611 1.747367 -0.000009 0.000249 -0.000036
# 5 O -2.738117 -1.418647 0.064863 0.000378 -0.000347 0.000344
# 6 O 0.393462 -3.073177 -3.941267 -0.000377 0.000038 -0.000047
# 7 H 3.279563 -1.516367 -1.983862 0.000140 -0.000208 -0.000114
# 8 H 0.932102 0.679497 -2.904534 -0.000118 0.000095 -0.000028
# 9 H 0.299123 -3.487389 1.017156 0.000290 -0.000241 -0.000146
# 10 H 2.921653 0.072998 2.652035 0.000030 0.000018 0.000003
# 11 H -0.047026 -0.205785 4.210396 -0.000241 0.000166 0.000145
# 12 H -3.191177 0.335916 -0.152112 -0.000140 0.000451 -0.000314
# 13 H -1.425641 -3.087858 -3.864768 0.000401 -0.000072 -0.000022
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 98.16 |
# ----------------------------------------
# | WALL | 0.12 | 98.13 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 7 -729.30247555 -1.1D-05 0.00050 0.00013 0.00509 0.01443 3225.6
# ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52745 0.00027
# 2 Stretch 1 6 1.41828 0.00006
# 3 Stretch 1 7 1.09079 0.00015
# 4 Stretch 1 8 1.09498 0.00012
# 5 Stretch 2 3 1.51909 0.00022
# 6 Stretch 2 5 1.42554 -0.00023
# 7 Stretch 2 9 1.09380 0.00023
# 8 Stretch 3 4 1.82797 0.00025
# 9 Stretch 3 10 1.08607 0.00003
# 10 Stretch 3 11 1.08502 0.00020
# 11 Stretch 5 12 0.96578 0.00050
# 12 Stretch 6 13 0.96351 -0.00040
# 13 Bend 1 2 3 114.60713 0.00006
# 14 Bend 1 2 5 110.32915 -0.00005
# 15 Bend 1 2 9 107.73125 -0.00006
# 16 Bend 1 6 13 107.24411 0.00005
# 17 Bend 2 1 6 110.86401 0.00005
# 18 Bend 2 1 7 110.22109 0.00007
# 19 Bend 2 1 8 109.95088 -0.00006
# 20 Bend 2 3 4 112.08853 0.00001
# 21 Bend 2 3 10 111.78165 0.00001
# 22 Bend 2 3 11 110.86352 0.00004
# 23 Bend 2 5 12 108.07170 0.00004
# 24 Bend 3 2 5 112.07132 -0.00002
# 25 Bend 3 2 9 106.47354 0.00001
# 26 Bend 4 3 10 106.31327 -0.00003
# 27 Bend 4 3 11 105.33775 -0.00006
# 28 Bend 5 2 9 104.99860 0.00006
# 29 Bend 6 1 7 106.57770 -0.00009
# 30 Bend 6 1 8 111.04271 -0.00000
# 31 Bend 7 1 8 108.09506 0.00004
# 32 Bend 10 3 11 110.17641 0.00002
# 33 Torsion 1 2 3 4 65.78907 -0.00003
# 34 Torsion 1 2 3 10 -53.46035 -0.00001
# 35 Torsion 1 2 3 11 -176.81324 -0.00007
# 36 Torsion 1 2 5 12 -76.49196 0.00005
# 37 Torsion 2 1 6 13 47.94367 -0.00005
# 38 Torsion 3 2 1 6 175.31190 0.00001
# 39 Torsion 3 2 1 7 57.55088 0.00005
# 40 Torsion 3 2 1 8 -61.51647 -0.00000
# 41 Torsion 3 2 5 12 52.51332 0.00007
# 42 Torsion 4 3 2 5 -60.94013 0.00001
# 43 Torsion 4 3 2 9 -175.21522 -0.00006
# 44 Torsion 5 2 1 6 -57.06777 -0.00002
# 45 Torsion 5 2 1 7 -174.82879 0.00002
# 46 Torsion 5 2 1 8 66.10386 -0.00003
# 47 Torsion 5 2 3 10 179.81045 0.00003
# 48 Torsion 5 2 3 11 56.45756 -0.00003
# 49 Torsion 6 1 2 9 57.02476 -0.00001
# 50 Torsion 7 1 2 9 -60.73626 0.00004
# 51 Torsion 7 1 6 13 167.90416 0.00001
# 52 Torsion 8 1 2 9 -179.80361 -0.00002
# 53 Torsion 8 1 6 13 -74.59597 -0.00000
# 54 Torsion 9 2 3 10 65.53536 -0.00004
# 55 Torsion 9 2 3 11 -57.81752 -0.00009
# 56 Torsion 9 2 5 12 167.69091 0.00011
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 3225.5
# Time prior to 1st pass: 3225.5
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024737128 -1.04D+03 4.63D-05 3.82D-05 3259.0
# d= 0,ls=0.0,diis 2 -729.3024793327 -5.62D-06 7.80D-06 7.63D-07 3292.5
# d= 0,ls=0.0,diis 3 -729.3024793372 -4.49D-09 4.06D-06 8.98D-07 3326.0
#
#
# Total DFT energy = -729.302479337178
# One electron energy = -1616.241865821659
# Coulomb energy = 641.832450236468
# Exchange-Corr. energy = -64.376437470989
# Nuclear repulsion energy = 309.483373719003
#
# Numeric. integr. density = 57.999968230274
#
# Total iterative time = 100.6s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015594D+02
# MO Center= 9.1D-02, 1.9D+00, 9.2D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915322D+01
# MO Center= -1.4D+00, -7.5D-01, 3.5D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037259 5 O s 43 0.034720 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913400D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.037974 2 C s 163 0.034513 6 O s
# 14 0.034240 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025322D+01
# MO Center= 2.9D-01, -2.2D-01, 9.0D-01, r^2= 5.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.455674 3 C s 60 0.365453 3 C s
# 30 0.334433 2 C s 31 0.268032 2 C s
# 39 0.054019 2 C s 68 0.048443 3 C s
# 64 0.026662 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025297D+01
# MO Center= 1.4D-01, -5.0D-01, 5.7D-01, r^2= 5.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.455786 2 C s 31 0.365171 2 C s
# 59 -0.334441 3 C s 60 -0.268097 3 C s
# 39 0.070864 2 C s 68 -0.049074 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023052D+01
# MO Center= 6.6D-01, -6.5D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453003 1 C s
# 10 0.071379 1 C s 6 0.028607 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473493D+00
# MO Center= 9.2D-02, 1.9D+00, 9.2D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237725D+00
# MO Center= 9.1D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.183886 4 Cl py 98 0.320137 4 Cl py
# 94 -0.254907 4 Cl px 96 -0.234322 4 Cl pz
# 97 -0.068928 4 Cl px 99 -0.063360 4 Cl pz
# 101 0.050847 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228484D+00
# MO Center= 9.2D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.890893 4 Cl px 96 0.780408 4 Cl pz
# 95 0.346296 4 Cl py 97 0.240828 4 Cl px
# 99 0.210963 4 Cl pz 98 0.093614 4 Cl py
# 100 0.037643 4 Cl px 102 0.032966 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228055D+00
# MO Center= 9.1D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.926656 4 Cl pz 94 -0.814828 4 Cl px
# 99 0.250493 4 Cl pz 97 -0.220263 4 Cl px
# 102 0.039116 4 Cl pz 100 -0.034400 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057648D+00
# MO Center= -9.4D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.448976 5 O s 134 0.296975 5 O s
# 159 0.202473 6 O s 35 0.159357 2 C s
# 126 -0.152072 5 O s 163 0.131544 6 O s
# 125 -0.098654 5 O s 6 0.092183 1 C s
# 233 0.079639 12 H s 155 -0.068873 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026284D+00
# MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469757 6 O s 163 0.302393 6 O s
# 130 -0.231897 5 O s 155 -0.157962 6 O s
# 134 -0.154773 5 O s 6 0.124231 1 C s
# 154 -0.102425 6 O s 43 -0.101165 2 C s
# 243 0.083178 13 H s 126 0.078137 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.719300D-01
# MO Center= 1.9D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.555866 4 Cl s 91 -0.311371 4 Cl s
# 64 0.270674 3 C s 93 0.211154 4 Cl s
# 90 -0.172595 4 Cl s 130 -0.101539 5 O s
# 60 -0.094937 3 C s 109 0.095091 4 Cl s
# 35 0.087802 2 C s 89 0.084534 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.752928D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.344102 4 Cl s 35 -0.306437 2 C s
# 6 -0.210160 1 C s 91 -0.191438 4 Cl s
# 64 -0.168517 3 C s 43 0.146608 2 C s
# 93 0.144184 4 Cl s 130 0.136055 5 O s
# 159 0.110911 6 O s 31 0.108375 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.937210D-01
# MO Center= 4.4D-01, -2.6D-01, -8.4D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318927 1 C s 64 -0.291020 3 C s
# 92 0.231520 4 Cl s 91 -0.130103 4 Cl s
# 159 -0.127920 6 O s 93 0.121104 4 Cl s
# 68 -0.112800 3 C s 2 -0.110253 1 C s
# 38 -0.109629 2 C pz 60 0.099650 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.281715D-01
# MO Center= -1.6D-01, -5.1D-01, 2.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252256 2 C s 64 -0.207705 3 C s
# 43 -0.181735 2 C s 6 -0.167604 1 C s
# 92 0.158667 4 Cl s 131 0.140928 5 O px
# 132 -0.128033 5 O py 234 -0.101925 12 H s
# 93 0.099258 4 Cl s 127 0.095758 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.411323D-01
# MO Center= -3.0D-02, -8.7D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.207093 6 O px 156 0.143227 6 O px
# 43 0.136581 2 C s 164 0.133748 6 O px
# 244 -0.129946 13 H s 132 -0.121358 5 O py
# 8 -0.114021 1 C py 9 -0.113858 1 C pz
# 37 -0.111370 2 C py 67 0.106993 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.106266D-01
# MO Center= -1.3D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.171304 5 O px 36 0.158453 2 C px
# 135 -0.131751 5 O px 127 -0.116380 5 O px
# 8 -0.110428 1 C py 132 0.110746 5 O py
# 32 0.108311 2 C px 234 0.108708 12 H s
# 194 -0.107451 8 H s 204 0.099788 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.016420D-01
# MO Center= 1.3D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.202843 3 C px 214 0.161764 10 H s
# 61 0.144099 3 C px 38 -0.126637 2 C pz
# 69 0.123537 3 C px 134 0.121395 5 O s
# 14 -0.119738 1 C s 213 0.120110 10 H s
# 132 -0.118867 5 O py 37 -0.113249 2 C py
#
# Vector 20 Occ=2.000000D+00 E=-4.625982D-01
# MO Center= 2.2D-01, -4.3D-01, -4.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.151532 1 C py 104 0.148767 4 Cl py
# 160 -0.134514 6 O px 162 -0.121227 6 O pz
# 7 0.118762 1 C px 194 0.105898 8 H s
# 4 0.104690 1 C py 38 0.097784 2 C pz
# 95 -0.096418 4 Cl py 184 0.096409 7 H s
#
# Vector 21 Occ=2.000000D+00 E=-4.595668D-01
# MO Center= 1.5D-01, -3.5D-01, 3.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.168186 3 C pz 224 0.155664 11 H s
# 65 -0.120065 3 C px 223 0.117593 11 H s
# 63 0.116983 3 C pz 71 0.116171 3 C pz
# 162 0.114852 6 O pz 7 -0.108679 1 C px
# 166 0.096135 6 O pz 163 -0.095058 6 O s
#
# Vector 22 Occ=2.000000D+00 E=-4.360432D-01
# MO Center= 5.4D-01, -2.0D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.222474 4 Cl py 161 0.171341 6 O py
# 7 -0.156340 1 C px 184 -0.148005 7 H s
# 95 -0.145257 4 Cl py 66 -0.134702 3 C py
# 165 0.135234 6 O py 9 -0.133714 1 C pz
# 93 0.126130 4 Cl s 157 0.116291 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042243D-01
# MO Center= -1.8D-01, -1.1D-01, 2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.272070 4 Cl py 131 0.191318 5 O px
# 95 -0.176610 4 Cl py 135 0.157138 5 O px
# 101 0.131847 4 Cl py 127 0.130107 5 O px
# 107 0.127448 4 Cl py 93 0.117485 4 Cl s
# 161 -0.112794 6 O py 66 -0.105849 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.671259D-01
# MO Center= -3.0D-01, -6.8D-01, -1.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.259436 2 C s 72 -0.203962 3 C s
# 132 0.185553 5 O py 162 -0.164574 6 O pz
# 204 0.162691 9 H s 37 -0.160085 2 C py
# 136 0.149234 5 O py 134 -0.147318 5 O s
# 166 -0.145854 6 O pz 128 0.130407 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.539897D-01
# MO Center= -1.5D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.183855 6 O px 163 -0.184249 6 O s
# 133 0.173135 5 O pz 137 0.158052 5 O pz
# 162 0.157647 6 O pz 164 -0.140806 6 O px
# 166 0.135120 6 O pz 132 0.130963 5 O py
# 159 -0.130279 6 O s 156 -0.129327 6 O px
#
# Vector 26 Occ=2.000000D+00 E=-3.280353D-01
# MO Center= -3.9D-02, 1.2D+00, 6.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.405088 2 C s 105 0.406565 4 Cl pz
# 108 0.282543 4 Cl pz 96 -0.253187 4 Cl pz
# 103 0.226574 4 Cl px 102 0.191681 4 Cl pz
# 72 -0.183084 3 C s 106 0.159335 4 Cl px
# 104 0.155164 4 Cl py 14 -0.140856 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.209909D-01
# MO Center= 1.2D-01, 1.3D+00, 6.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.418615 4 Cl px 106 0.289655 4 Cl px
# 105 -0.282342 4 Cl pz 94 -0.260000 4 Cl px
# 100 0.197172 4 Cl px 108 -0.197765 4 Cl pz
# 96 0.175844 4 Cl pz 102 -0.133571 4 Cl pz
# 196 0.114617 8 H s 43 -0.103490 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.147002D-01
# MO Center= -4.8D-01, -4.1D-01, -2.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.301004 5 O pz 137 0.291126 5 O pz
# 103 -0.211926 4 Cl px 129 0.208278 5 O pz
# 72 0.197385 3 C s 43 -0.158334 2 C s
# 161 -0.156535 6 O py 106 -0.149603 4 Cl px
# 165 -0.135611 6 O py 94 0.131057 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.805900D-01
# MO Center= 6.3D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.280566 2 C s 162 0.249508 6 O pz
# 166 0.244863 6 O pz 161 -0.224588 6 O py
# 165 -0.210177 6 O py 14 -0.203428 1 C s
# 158 0.172783 6 O pz 105 0.160855 4 Cl pz
# 157 -0.154730 6 O py 137 -0.142273 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.870109D-02
# MO Center= 2.1D-01, 7.0D-01, 9.5D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.738447 3 C s 109 -2.203075 4 Cl s
# 43 -1.188475 2 C s 74 1.105980 3 C py
# 111 0.880793 4 Cl py 216 -0.764300 10 H s
# 196 0.627264 8 H s 68 0.552663 3 C s
# 45 -0.520944 2 C py 236 0.475359 12 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.582521D-02
# MO Center= 3.1D-01, -2.3D-01, 7.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.294201 1 C s 72 3.254288 3 C s
# 43 -1.511182 2 C s 226 -1.196961 11 H s
# 206 -0.949509 9 H s 216 -0.935485 10 H s
# 45 -0.802831 2 C py 196 -0.692614 8 H s
# 186 -0.544239 7 H s 236 -0.486225 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 6.890272D-03
# MO Center= -3.9D-01, -2.6D-02, -5.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.589672 10 H s 72 1.243244 3 C s
# 109 -1.100595 4 Cl s 73 -1.042374 3 C px
# 246 -0.981044 13 H s 46 -0.958010 2 C pz
# 236 -0.884359 12 H s 111 0.626023 4 Cl py
# 186 0.612223 7 H s 196 -0.576103 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.151355D-02
# MO Center= 4.2D-01, -5.5D-01, 4.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.835658 1 C s 226 2.594363 11 H s
# 43 -2.331428 2 C s 186 -1.814290 7 H s
# 72 -1.360629 3 C s 45 -1.137211 2 C py
# 206 -1.142277 9 H s 73 1.082077 3 C px
# 236 0.813658 12 H s 216 -0.806448 10 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.338421D-02
# MO Center= 4.3D-01, -1.2D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.867157 9 H s 45 2.264713 2 C py
# 43 -2.072501 2 C s 216 -1.323516 10 H s
# 186 -1.037773 7 H s 196 -0.993229 8 H s
# 14 0.907466 1 C s 205 0.761804 9 H s
# 73 0.750246 3 C px 226 0.682956 11 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.524108D-02
# MO Center= 2.6D-01, 5.2D-01, -2.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.464865 1 C s 43 -7.884157 2 C s
# 196 -4.070857 8 H s 226 -3.419918 11 H s
# 216 3.000836 10 H s 45 -1.948915 2 C py
# 72 1.918702 3 C s 73 -1.857163 3 C px
# 236 1.607976 12 H s 15 -1.366125 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.781730D-02
# MO Center= 6.4D-01, -3.6D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.342555 2 C s 72 -11.588150 3 C s
# 216 3.235048 10 H s 186 -2.860178 7 H s
# 75 2.610387 3 C pz 45 2.148435 2 C py
# 246 1.731297 13 H s 15 1.588550 1 C px
# 109 1.326751 4 Cl s 236 -1.260412 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.768589D-02
# MO Center= 7.9D-01, -1.5D-01, -3.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.973342 9 H s 186 3.898027 7 H s
# 196 -3.468056 8 H s 43 3.243047 2 C s
# 226 3.180893 11 H s 45 -2.779915 2 C py
# 14 -2.297307 1 C s 75 -1.565950 3 C pz
# 16 1.430947 1 C py 17 -1.349427 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.369035D-02
# MO Center= 5.2D-01, -3.2D-01, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.291488 3 C s 43 -8.706739 2 C s
# 44 -2.711705 2 C px 75 -2.511463 3 C pz
# 186 -2.352985 7 H s 15 2.070886 1 C px
# 109 -1.928020 4 Cl s 45 -1.868827 2 C py
# 196 1.730452 8 H s 73 -1.480412 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.091209D-02
# MO Center= 2.0D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.655580 3 C s 109 -4.406501 4 Cl s
# 43 -3.175868 2 C s 111 2.400880 4 Cl py
# 74 2.265049 3 C py 73 -1.442174 3 C px
# 226 -1.420977 11 H s 44 1.376068 2 C px
# 196 -1.335719 8 H s 206 1.186875 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.047954D-02
# MO Center= 2.5D-01, -3.1D-01, 4.7D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.817695 2 C s 14 -8.740935 1 C s
# 72 -7.108158 3 C s 45 5.226265 2 C py
# 206 3.543093 9 H s 75 2.693384 3 C pz
# 138 -2.592927 5 O s 17 -2.573638 1 C pz
# 73 2.244204 3 C px 15 2.015780 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.030220D-02
# MO Center= -1.2D-01, 3.5D-01, -1.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.552442 1 C s 43 -4.652626 2 C s
# 15 -3.565698 1 C px 17 3.347377 1 C pz
# 46 2.395519 2 C pz 167 -2.347980 6 O s
# 206 -1.890353 9 H s 72 -1.857446 3 C s
# 138 -1.656372 5 O s 45 -1.582006 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 9.549596D-02
# MO Center= -1.5D-01, -4.4D-01, -5.2D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.730928 2 C s 14 -8.966074 1 C s
# 72 -8.270691 3 C s 75 4.313797 3 C pz
# 16 2.850786 1 C py 167 2.403195 6 O s
# 186 2.336559 7 H s 216 -2.278677 10 H s
# 44 2.088249 2 C px 246 2.038025 13 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.001115D-01
# MO Center= 2.9D-01, -3.3D-01, 4.6D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.441075 7 H s 14 4.382059 1 C s
# 206 -4.343645 9 H s 43 3.627263 2 C s
# 216 -3.010475 10 H s 72 -2.842403 3 C s
# 109 2.600692 4 Cl s 75 2.582464 3 C pz
# 15 -2.352593 1 C px 17 2.306681 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089380D-01
# MO Center= 9.2D-01, -2.9D-01, 7.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.061114 3 C s 43 4.574110 2 C s
# 206 -3.509087 9 H s 45 -3.275829 2 C py
# 186 -2.912463 7 H s 15 2.689519 1 C px
# 14 -2.151310 1 C s 226 -2.152725 11 H s
# 216 -2.092801 10 H s 73 1.540089 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.120473D-01
# MO Center= -6.9D-01, 1.1D+00, 2.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.937869 3 C s 43 7.440212 2 C s
# 44 2.888231 2 C px 236 2.737172 12 H s
# 14 -2.440315 1 C s 110 1.836315 4 Cl px
# 206 -1.699353 9 H s 112 1.584783 4 Cl pz
# 109 1.209307 4 Cl s 73 -0.858489 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164308D-01
# MO Center= 7.6D-01, 1.9D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.857757 3 C s 43 -7.273370 2 C s
# 14 3.657765 1 C s 16 -3.569178 1 C py
# 216 -2.947469 10 H s 196 2.913500 8 H s
# 109 -2.740203 4 Cl s 186 -2.683066 7 H s
# 236 1.712654 12 H s 206 -1.611287 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.196280D-01
# MO Center= 3.0D-02, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.707484 2 C s 72 -17.546780 3 C s
# 46 9.556180 2 C pz 45 7.223695 2 C py
# 74 5.372898 3 C py 73 5.213150 3 C px
# 216 -3.986691 10 H s 14 -3.526663 1 C s
# 109 -2.361472 4 Cl s 186 2.232547 7 H s
#
# Vector 48 Occ=0.000000D+00 E= 1.262684D-01
# MO Center= 1.0D+00, -3.8D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.138466 3 C s 73 -5.590188 3 C px
# 226 -5.605522 11 H s 14 -5.302143 1 C s
# 216 4.919163 10 H s 186 4.236156 7 H s
# 45 -4.069411 2 C py 206 -3.642267 9 H s
# 43 3.382437 2 C s 44 3.100186 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.280977D-01
# MO Center= 2.0D-01, 1.2D-01, 1.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 4.670256 9 H s 196 -4.534961 8 H s
# 45 4.406395 2 C py 46 -4.340350 2 C pz
# 226 -3.559277 11 H s 74 -3.491972 3 C py
# 109 3.460169 4 Cl s 73 -3.311549 3 C px
# 186 -2.998899 7 H s 17 -2.949950 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.383922D-01
# MO Center= 2.4D-02, 5.2D-01, -8.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.992418 1 C s 43 -23.177725 2 C s
# 46 9.863296 2 C pz 196 -8.453661 8 H s
# 15 -5.318928 1 C px 45 -3.577284 2 C py
# 74 3.200252 3 C py 167 -3.069598 6 O s
# 17 2.372811 1 C pz 236 2.298072 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441501D-01
# MO Center= 4.0D-01, -7.5D-01, 8.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.523690 2 C s 72 -31.906478 3 C s
# 206 -7.528244 9 H s 109 7.457182 4 Cl s
# 14 -4.981463 1 C s 226 4.648773 11 H s
# 44 4.385639 2 C px 196 -3.720606 8 H s
# 46 3.464251 2 C pz 17 -3.077780 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.497390D-01
# MO Center= 8.1D-01, -6.3D-01, 3.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.932937 3 C s 14 -15.949834 1 C s
# 45 -7.623563 2 C py 186 7.589249 7 H s
# 43 -7.089249 2 C s 46 -6.775173 2 C pz
# 75 -6.800602 3 C pz 17 -5.964409 1 C pz
# 226 5.933585 11 H s 216 -5.880491 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.649257D-01
# MO Center= 1.2D-01, -3.8D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.725926 2 C s 14 18.528941 1 C s
# 72 -8.218383 3 C s 46 7.560171 2 C pz
# 109 7.189308 4 Cl s 17 5.309369 1 C pz
# 138 4.144647 5 O s 45 -3.900321 2 C py
# 75 3.349403 3 C pz 226 -2.880389 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.742187D-01
# MO Center= 2.9D-01, -1.1D-01, -2.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.299920 2 C s 14 -20.565384 1 C s
# 72 -12.601124 3 C s 44 6.178840 2 C px
# 75 5.668892 3 C pz 74 5.470449 3 C py
# 17 -4.772236 1 C pz 196 -4.563386 8 H s
# 109 -4.427664 4 Cl s 45 3.609452 2 C py
#
# Vector 55 Occ=0.000000D+00 E= 1.772111D-01
# MO Center= 5.0D-01, -1.7D-01, 3.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.675141 2 C s 109 -14.970419 4 Cl s
# 14 -13.270610 1 C s 74 8.106807 3 C py
# 44 7.127434 2 C px 72 5.925651 3 C s
# 17 -5.169872 1 C pz 196 -4.968027 8 H s
# 111 4.600818 4 Cl py 16 4.346537 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.842123D-01
# MO Center= 2.2D-02, -9.6D-01, -9.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.465969 2 C s 14 -17.346522 1 C s
# 72 -13.693419 3 C s 45 8.331363 2 C py
# 15 5.088433 1 C px 186 -4.989517 7 H s
# 17 -4.100169 1 C pz 206 3.648634 9 H s
# 196 3.582283 8 H s 16 -2.587590 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.013488D-01
# MO Center= -1.4D-01, -4.4D-01, -3.6D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.628826 2 C s 72 -17.519131 3 C s
# 14 -5.435239 1 C s 73 4.670400 3 C px
# 46 4.601275 2 C pz 75 4.278490 3 C pz
# 45 3.886338 2 C py 216 -3.271883 10 H s
# 74 3.123619 3 C py 196 2.942098 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.178000D-01
# MO Center= 1.7D-01, -4.8D-01, -2.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.063625 2 C s 72 -19.574582 3 C s
# 74 7.406885 3 C py 109 -6.726359 4 Cl s
# 45 6.433011 2 C py 46 4.735995 2 C pz
# 75 4.667742 3 C pz 44 3.736613 2 C px
# 10 3.505677 1 C s 14 -3.017585 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.244573D-01
# MO Center= -3.5D-01, -2.7D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.538494 2 C s 14 -23.093721 1 C s
# 72 -18.313629 3 C s 109 6.816498 4 Cl s
# 39 -5.470177 2 C s 46 -5.246529 2 C pz
# 45 4.719026 2 C py 17 -4.425302 1 C pz
# 15 3.814919 1 C px 235 -3.308730 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.290234D-01
# MO Center= -2.1D-01, -6.8D-01, -5.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.420287 1 C s 43 -18.805008 2 C s
# 46 8.196387 2 C pz 17 5.744828 1 C pz
# 72 -5.416467 3 C s 109 -4.173828 4 Cl s
# 45 2.912754 2 C py 93 2.504370 4 Cl s
# 205 2.400675 9 H s 74 2.388515 3 C py
#
# Vector 61 Occ=0.000000D+00 E= 2.385277D-01
# MO Center= 5.8D-02, -7.3D-01, -6.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.836875 3 C s 43 15.731967 2 C s
# 14 -9.217654 1 C s 46 5.855394 2 C pz
# 10 -5.810128 1 C s 73 5.615385 3 C px
# 226 4.678991 11 H s 39 4.486731 2 C s
# 109 3.211518 4 Cl s 74 3.086815 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.489035D-01
# MO Center= 2.0D-01, -3.0D-01, -2.5D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.742727 1 C s 43 -23.672218 2 C s
# 72 9.056035 3 C s 68 6.079754 3 C s
# 45 -5.537636 2 C py 17 4.274073 1 C pz
# 39 -4.162077 2 C s 15 -3.735075 1 C px
# 46 3.299569 2 C pz 109 3.231405 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 2.558998D-01
# MO Center= -1.9D-01, -7.1D-01, -7.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 24.747733 3 C s 43 -17.399322 2 C s
# 109 -6.956944 4 Cl s 75 -5.625140 3 C pz
# 45 -4.772955 2 C py 44 -3.259534 2 C px
# 215 -2.193911 10 H s 195 2.120859 8 H s
# 138 2.068783 5 O s 15 2.015615 1 C px
#
# Vector 64 Occ=0.000000D+00 E= 2.674867D-01
# MO Center= 5.4D-02, -9.3D-01, 4.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.187060 3 C s 14 -17.914881 1 C s
# 109 -7.956547 4 Cl s 46 -7.284467 2 C pz
# 206 7.032699 9 H s 45 6.412639 2 C py
# 43 -4.582161 2 C s 205 4.277387 9 H s
# 75 -4.112169 3 C pz 216 -4.130155 10 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.697107D-01
# MO Center= -5.6D-02, -3.1D-01, -8.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 27.677879 3 C s 14 -23.648355 1 C s
# 109 -8.327592 4 Cl s 46 -6.000335 2 C pz
# 75 -5.049822 3 C pz 17 -4.968324 1 C pz
# 195 4.325393 8 H s 215 -2.851396 10 H s
# 196 2.826526 8 H s 10 -2.709452 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.911734D-01
# MO Center= 2.2D-01, -7.5D-01, -6.4D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.350818 3 C s 43 -25.468559 2 C s
# 109 -13.741229 4 Cl s 45 -5.846102 2 C py
# 15 -5.073300 1 C px 73 -4.710615 3 C px
# 75 -4.615096 3 C pz 225 -3.720811 11 H s
# 186 3.643319 7 H s 74 3.535434 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014779D-01
# MO Center= 2.5D-01, -1.2D+00, -1.6D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.053618 2 C s 14 -12.668642 1 C s
# 72 -8.835138 3 C s 17 -7.636778 1 C pz
# 44 6.770300 2 C px 196 -5.333813 8 H s
# 74 5.230169 3 C py 186 4.783346 7 H s
# 46 4.164618 2 C pz 15 -3.860977 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154378D-01
# MO Center= 1.4D-02, -7.6D-01, -2.9D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.076534 3 C s 109 -11.205642 4 Cl s
# 43 9.768505 2 C s 45 6.451294 2 C py
# 46 -5.340896 2 C pz 14 -5.235673 1 C s
# 206 4.517108 9 H s 215 -3.641681 10 H s
# 44 3.484663 2 C px 185 -3.389345 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.470106D-01
# MO Center= -2.6D-01, -1.6D+00, -4.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.699459 1 C s 43 -18.731006 2 C s
# 45 9.585894 2 C py 46 8.000170 2 C pz
# 206 7.205702 9 H s 186 -4.721632 7 H s
# 140 -4.658102 5 O py 72 -4.605656 3 C s
# 235 4.324013 12 H s 16 -4.090948 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.488844D-01
# MO Center= -4.0D-01, -9.4D-01, -1.1D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.609256 2 C s 138 -9.475762 5 O s
# 186 -5.552255 7 H s 109 -4.671514 4 Cl s
# 167 -4.648613 6 O s 15 4.449931 1 C px
# 16 -4.102230 1 C py 39 4.024737 2 C s
# 72 3.965803 3 C s 45 3.827311 2 C py
#
# Vector 71 Occ=0.000000D+00 E= 3.537252D-01
# MO Center= -4.7D-01, -8.6D-01, -1.0D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.456610 2 C s 72 -12.316076 3 C s
# 167 11.689478 6 O s 14 -7.434710 1 C s
# 245 -6.855804 13 H s 46 5.047218 2 C pz
# 15 4.997831 1 C px 138 4.730615 5 O s
# 45 4.522860 2 C py 235 -4.265938 12 H s
#
# Vector 72 Occ=0.000000D+00 E= 3.729432D-01
# MO Center= -9.2D-02, -4.2D-01, -2.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.365194 2 C s 14 -20.158956 1 C s
# 138 -11.949396 5 O s 45 8.672621 2 C py
# 167 6.848059 6 O s 109 -5.002780 4 Cl s
# 72 -4.927231 3 C s 206 4.910718 9 H s
# 73 -4.468316 3 C px 235 4.287797 12 H s
#
# Vector 73 Occ=0.000000D+00 E= 3.821934D-01
# MO Center= 1.7D-01, 1.2D+00, 5.4D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.127000 3 C s 39 -8.970795 2 C s
# 14 -7.702622 1 C s 46 -4.789017 2 C pz
# 43 3.640276 2 C s 44 -2.778154 2 C px
# 35 2.663105 2 C s 45 2.435340 2 C py
# 196 2.442412 8 H s 109 -2.416996 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.973130D-01
# MO Center= 5.5D-02, 4.7D-01, -5.2D-03, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.102748 1 C s 138 -5.910736 5 O s
# 39 5.203649 2 C s 72 5.165389 3 C s
# 109 -4.345683 4 Cl s 196 -3.689212 8 H s
# 15 -3.351191 1 C px 68 -3.022443 3 C s
# 46 2.801767 2 C pz 195 -2.485331 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081091D-01
# MO Center= 1.2D-01, 6.7D-01, 4.2D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.019495 1 C s 43 -10.753934 2 C s
# 45 -8.758821 2 C py 196 -5.745323 8 H s
# 73 -5.147692 3 C px 206 -4.956869 9 H s
# 15 -4.666013 1 C px 39 4.657176 2 C s
# 10 4.200140 1 C s 16 4.090518 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.256614D-01
# MO Center= 1.1D-01, 5.9D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.608859 2 C s 109 -7.415922 4 Cl s
# 72 5.384218 3 C s 14 -4.787775 1 C s
# 68 4.305762 3 C s 138 -3.554351 5 O s
# 74 3.287225 3 C py 45 2.997945 2 C py
# 215 -2.755284 10 H s 206 2.032788 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.375963D-01
# MO Center= 1.6D-01, 5.6D-01, 5.6D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.358980 2 C s 68 -6.779418 3 C s
# 43 -6.017894 2 C s 10 -4.380099 1 C s
# 72 4.298440 3 C s 75 -2.903286 3 C pz
# 235 -2.896799 12 H s 46 -2.805309 2 C pz
# 138 2.554640 5 O s 74 -2.268537 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.528705D-01
# MO Center= 2.0D-01, 1.0D+00, 7.6D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.534066 1 C s 72 -10.718416 3 C s
# 43 -9.342711 2 C s 109 8.047708 4 Cl s
# 68 -4.746389 3 C s 45 -3.187403 2 C py
# 10 2.754511 1 C s 138 2.710961 5 O s
# 167 -2.721880 6 O s 46 2.503345 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.630484D-01
# MO Center= -1.3D-01, 8.2D-01, -1.3D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.284633 3 C s 68 5.960243 3 C s
# 43 -5.063965 2 C s 39 -4.359852 2 C s
# 138 3.679290 5 O s 235 -3.413605 12 H s
# 109 -2.660303 4 Cl s 185 1.618972 7 H s
# 64 -1.608538 3 C s 108 -1.561711 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.659376D-01
# MO Center= -1.2D-01, 1.2D+00, 8.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.086406 2 C s 72 -8.380381 3 C s
# 68 -3.558277 3 C s 39 -3.142522 2 C s
# 14 -3.063431 1 C s 75 3.056385 3 C pz
# 10 2.740050 1 C s 226 -2.588654 11 H s
# 216 2.569744 10 H s 73 -2.511999 3 C px
#
# Vector 81 Occ=0.000000D+00 E= 4.750669D-01
# MO Center= 2.9D-01, -5.0D-01, -2.3D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.476320 1 C s 43 -13.887083 2 C s
# 10 12.400074 1 C s 167 -8.001066 6 O s
# 39 -5.446622 2 C s 196 -4.441911 8 H s
# 68 -4.362009 3 C s 6 -3.710374 1 C s
# 45 -3.288111 2 C py 195 -2.982524 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.976823D-01
# MO Center= 5.0D-01, 5.6D-01, 4.6D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.274843 2 C s 72 -13.012649 3 C s
# 14 -11.996575 1 C s 68 -6.304276 3 C s
# 109 4.688523 4 Cl s 10 -3.904543 1 C s
# 17 -3.901682 1 C pz 45 3.803027 2 C py
# 226 3.592891 11 H s 73 3.361783 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.085627D-01
# MO Center= 4.4D-01, -3.8D-01, 3.8D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.498052 3 C s 43 -18.422623 2 C s
# 39 5.279404 2 C s 68 -4.729328 3 C s
# 45 -4.491170 2 C py 46 -3.067662 2 C pz
# 42 2.759207 2 C pz 14 2.692330 1 C s
# 11 -2.256522 1 C px 109 -2.243053 4 Cl s
#
# Vector 84 Occ=0.000000D+00 E= 5.214366D-01
# MO Center= 6.2D-01, -1.6D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.565781 2 C s 14 -17.049873 1 C s
# 72 -13.989398 3 C s 10 -12.280397 1 C s
# 68 -6.146315 3 C s 45 5.469653 2 C py
# 39 4.417238 2 C s 74 3.563623 3 C py
# 167 3.573717 6 O s 6 3.489919 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 5.258560D-01
# MO Center= -4.5D-02, -3.2D-01, 4.0D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.117313 1 C s 43 -6.751733 2 C s
# 72 6.498416 3 C s 235 4.202070 12 H s
# 14 4.001272 1 C s 138 -3.787279 5 O s
# 225 3.041640 11 H s 45 -2.855183 2 C py
# 109 -2.357167 4 Cl s 93 2.254467 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.390425D-01
# MO Center= 3.5D-01, -3.9D-01, -1.8D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.088702 1 C s 93 4.005785 4 Cl s
# 68 3.813768 3 C s 245 -3.774923 13 H s
# 39 3.334772 2 C s 72 -2.978090 3 C s
# 216 2.940444 10 H s 10 -2.765160 1 C s
# 43 -2.176846 2 C s 185 1.942423 7 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.472557D-01
# MO Center= 2.5D-01, -2.4D-01, -4.0D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.532091 2 C s 72 -12.805722 3 C s
# 14 -11.702414 1 C s 39 7.813729 2 C s
# 45 5.940526 2 C py 109 -3.980064 4 Cl s
# 68 -3.592972 3 C s 138 -2.903554 5 O s
# 15 2.811287 1 C px 74 2.790968 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.539785D-01
# MO Center= 8.9D-02, -3.8D-01, 2.0D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.555547 2 C s 14 -9.471345 1 C s
# 39 -7.958470 2 C s 109 -7.022133 4 Cl s
# 10 6.782569 1 C s 45 4.244954 2 C py
# 138 -4.153151 5 O s 42 3.392888 2 C pz
# 235 3.018234 12 H s 68 2.935413 3 C s
#
# Vector 89 Occ=0.000000D+00 E= 5.767332D-01
# MO Center= 8.6D-02, 5.7D-02, 2.2D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.444094 3 C s 68 10.229776 3 C s
# 109 -8.337336 4 Cl s 10 -7.344035 1 C s
# 43 -6.301351 2 C s 225 -4.157179 11 H s
# 215 -3.936435 10 H s 235 3.778173 12 H s
# 45 -3.603793 2 C py 75 -3.416983 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.817500D-01
# MO Center= 4.8D-01, -4.0D-01, -3.1D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -9.933088 3 C s 43 9.843691 2 C s
# 39 -6.627509 2 C s 14 -6.366233 1 C s
# 13 4.417844 1 C pz 45 3.490176 2 C py
# 93 3.371021 4 Cl s 15 3.039928 1 C px
# 40 -2.798688 2 C px 225 2.534827 11 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.917926D-01
# MO Center= 6.8D-02, -2.8D-01, 6.1D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.919263 3 C s 43 10.179421 2 C s
# 14 -9.919982 1 C s 68 8.780965 3 C s
# 45 7.745590 2 C py 39 -7.032501 2 C s
# 93 -5.621983 4 Cl s 215 -5.295775 10 H s
# 46 -4.880608 2 C pz 109 -4.113967 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.026631D-01
# MO Center= 5.3D-01, -6.4D-01, 4.4D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.089968 1 C s 10 11.588619 1 C s
# 43 -6.685154 2 C s 39 -4.796946 2 C s
# 72 4.740188 3 C s 185 -4.035309 7 H s
# 225 -3.905358 11 H s 138 -3.631891 5 O s
# 245 -3.265832 13 H s 6 -2.763690 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.186131D-01
# MO Center= 4.6D-02, -4.3D-01, 1.3D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.950386 2 C s 72 -11.764169 3 C s
# 39 10.714261 2 C s 14 -10.135075 1 C s
# 205 -6.327907 9 H s 93 -4.048878 4 Cl s
# 206 -3.994902 9 H s 109 3.857250 4 Cl s
# 10 -3.416940 1 C s 235 -3.168918 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.275737D-01
# MO Center= 3.5D-01, -1.1D-01, -1.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.924891 1 C s 43 -10.216658 2 C s
# 68 6.983379 3 C s 46 6.034650 2 C pz
# 93 5.191651 4 Cl s 72 -4.247525 3 C s
# 17 4.156535 1 C pz 109 -3.843429 4 Cl s
# 42 -3.671755 2 C pz 74 3.192755 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.463523D-01
# MO Center= 3.1D-01, -5.6D-01, -3.1D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.885240 3 C s 43 17.541179 2 C s
# 109 6.243983 4 Cl s 14 -5.009356 1 C s
# 215 3.750769 10 H s 75 3.640278 3 C pz
# 44 3.327509 2 C px 138 -2.993818 5 O s
# 39 -2.929444 2 C s 11 -2.898182 1 C px
#
# Vector 96 Occ=0.000000D+00 E= 6.516366D-01
# MO Center= 2.1D-01, 5.7D-02, -3.2D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.928433 1 C s 39 5.562397 2 C s
# 10 4.805265 1 C s 195 -4.698952 8 H s
# 167 -4.435168 6 O s 43 2.971816 2 C s
# 205 -2.803371 9 H s 109 -2.658838 4 Cl s
# 68 -2.572961 3 C s 93 2.399606 4 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 6.739176D-01
# MO Center= 1.9D-01, -2.7D-02, 1.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.742070 1 C s 39 13.940569 2 C s
# 43 -12.695639 2 C s 72 -10.793233 3 C s
# 109 8.658194 4 Cl s 93 -4.684262 4 Cl s
# 17 4.191384 1 C pz 74 -3.980193 3 C py
# 44 -3.543464 2 C px 138 -3.378083 5 O s
#
# Vector 98 Occ=0.000000D+00 E= 6.894956D-01
# MO Center= 4.3D-02, -5.4D-01, -3.7D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.753355 1 C s 167 -9.215910 6 O s
# 68 7.162391 3 C s 138 -6.642199 5 O s
# 43 4.221591 2 C s 6 -4.017877 1 C s
# 72 4.005888 3 C s 40 -3.927165 2 C px
# 245 3.830140 13 H s 45 -3.386127 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.033336D-01
# MO Center= 1.3D-02, -3.7D-01, 6.6D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.082731 3 C s 43 -18.056082 2 C s
# 39 16.432128 2 C s 68 -9.178833 3 C s
# 138 -4.823233 5 O s 46 -4.530992 2 C pz
# 109 -4.548920 4 Cl s 35 -4.389750 2 C s
# 75 -3.953046 3 C pz 14 -3.821430 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 7.275074D-01
# MO Center= -6.8D-02, -7.3D-01, -6.6D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.169765 2 C s 14 -7.807643 1 C s
# 10 6.442708 1 C s 72 -5.581149 3 C s
# 39 -3.209369 2 C s 45 2.767692 2 C py
# 17 -2.699237 1 C pz 46 -2.288063 2 C pz
# 235 -2.261595 12 H s 163 -2.242418 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.478715D-01
# MO Center= -3.1D-03, 9.7D-02, 6.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.280560 2 C s 43 -7.064738 2 C s
# 138 -6.825056 5 O s 14 6.568707 1 C s
# 10 4.483343 1 C s 72 4.388592 3 C s
# 167 -4.094492 6 O s 68 3.020989 3 C s
# 235 2.984313 12 H s 69 -2.490122 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.142519D-01
# MO Center= -3.8D-01, -1.5D-01, 1.1D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -10.728401 2 C s 10 10.202953 1 C s
# 68 6.140227 3 C s 14 5.661803 1 C s
# 72 -4.545012 3 C s 43 -4.496180 2 C s
# 6 -2.916059 1 C s 167 -2.886406 6 O s
# 109 2.138058 4 Cl s 35 2.094815 2 C s
#
# Vector 103 Occ=0.000000D+00 E= 8.389760D-01
# MO Center= -2.3D-04, 4.2D-01, 4.4D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.642258 3 C s 93 7.006892 4 Cl s
# 43 -6.711120 2 C s 68 -4.307531 3 C s
# 138 4.322299 5 O s 45 -3.705745 2 C py
# 41 -2.728436 2 C py 92 -2.706088 4 Cl s
# 167 -2.385668 6 O s 40 2.337299 2 C px
#
# Vector 104 Occ=0.000000D+00 E= 8.512553D-01
# MO Center= 3.0D-01, -2.7D-01, -2.3D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.206865 2 C s 10 -10.096387 1 C s
# 93 -5.484863 4 Cl s 72 -3.484945 3 C s
# 35 -3.240698 2 C s 68 2.929039 3 C s
# 13 -2.464847 1 C pz 6 2.439498 1 C s
# 92 2.048280 4 Cl s 43 1.915765 2 C s
#
# Vector 105 Occ=0.000000D+00 E= 8.591985D-01
# MO Center= -8.4D-03, 1.2D-01, 2.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.821693 3 C s 39 -7.135591 2 C s
# 14 4.306828 1 C s 45 -3.985564 2 C py
# 43 -3.902959 2 C s 64 -3.215285 3 C s
# 41 -3.051674 2 C py 167 -2.927189 6 O s
# 71 -2.326607 3 C pz 206 -2.185180 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.034549D-01
# MO Center= 1.1D-01, -7.2D-01, -3.5D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.833325 1 C s 43 -6.466261 2 C s
# 39 -5.570363 2 C s 72 5.579668 3 C s
# 14 4.064342 1 C s 42 3.811231 2 C pz
# 45 -3.381098 2 C py 6 -3.291883 1 C s
# 167 -3.212201 6 O s 68 -2.868126 3 C s
#
# Vector 107 Occ=0.000000D+00 E= 9.185158D-01
# MO Center= -9.8D-02, -4.1D-01, 1.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.665515 2 C s 68 -6.163961 3 C s
# 138 -4.976392 5 O s 10 -4.393127 1 C s
# 93 3.974590 4 Cl s 45 3.844587 2 C py
# 43 3.036417 2 C s 134 2.822304 5 O s
# 41 2.663382 2 C py 109 -2.646190 4 Cl s
#
# Vector 108 Occ=0.000000D+00 E= 9.357237D-01
# MO Center= 3.0D-01, -4.9D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.791410 2 C s 72 -5.113270 3 C s
# 14 -4.239385 1 C s 93 2.531282 4 Cl s
# 40 -2.497419 2 C px 167 2.475652 6 O s
# 134 -2.329768 5 O s 11 2.028066 1 C px
# 13 1.809785 1 C pz 71 1.721866 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.875340D-01
# MO Center= -2.3D-01, -8.7D-01, -6.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.326941 2 C s 72 6.140603 3 C s
# 109 -4.491248 4 Cl s 42 -3.146056 2 C pz
# 138 -3.029983 5 O s 10 -2.818351 1 C s
# 13 -2.800988 1 C pz 41 2.743116 2 C py
# 167 -2.576402 6 O s 164 -2.377234 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.002097D+00
# MO Center= 3.0D-01, -4.8D-01, -1.3D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.742147 3 C s 10 4.974165 1 C s
# 68 -3.777785 3 C s 12 -3.550645 1 C py
# 134 -3.482921 5 O s 43 -3.398984 2 C s
# 14 2.928026 1 C s 69 2.699329 3 C px
# 167 -2.631507 6 O s 163 -2.283381 6 O s
#
# Vector 111 Occ=0.000000D+00 E= 1.026898D+00
# MO Center= -2.0D-01, -5.1D-01, -6.2D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.911526 2 C s 138 -6.092400 5 O s
# 14 -3.401667 1 C s 167 -3.171183 6 O s
# 40 -3.097045 2 C px 45 2.799895 2 C py
# 109 -2.575414 4 Cl s 46 -2.546541 2 C pz
# 72 2.463564 3 C s 71 -2.033806 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.038439D+00
# MO Center= -4.0D-01, -6.0D-01, -3.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.664983 2 C s 14 -9.008096 1 C s
# 10 -4.901467 1 C s 39 4.857508 2 C s
# 93 -3.819876 4 Cl s 46 -3.716006 2 C pz
# 134 -2.809571 5 O s 163 2.816474 6 O s
# 40 -2.489435 2 C px 69 2.333796 3 C px
#
# Vector 113 Occ=0.000000D+00 E= 1.077267D+00
# MO Center= 3.8D-01, -4.7D-01, -2.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.172842 2 C s 43 4.981401 2 C s
# 68 -3.727287 3 C s 138 -2.858056 5 O s
# 41 2.835903 2 C py 42 -2.740788 2 C pz
# 10 -2.574869 1 C s 93 2.406095 4 Cl s
# 11 2.390398 1 C px 12 -2.288734 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088480D+00
# MO Center= -5.7D-02, -8.3D-01, -4.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.539994 2 C s 10 3.879891 1 C s
# 138 -3.681012 5 O s 72 -3.588071 3 C s
# 163 3.489491 6 O s 68 -3.308080 3 C s
# 206 -2.816601 9 H s 45 -2.589294 2 C py
# 167 -2.402143 6 O s 93 2.123947 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.099107D+00
# MO Center= 8.5D-02, -7.9D-01, -6.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.250642 2 C s 14 -18.608655 1 C s
# 10 -7.220568 1 C s 138 -6.893771 5 O s
# 167 6.762188 6 O s 39 6.031024 2 C s
# 72 -5.917147 3 C s 45 5.466498 2 C py
# 68 -4.448145 3 C s 134 3.519078 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.102927D+00
# MO Center= 2.6D-01, -6.9D-01, -2.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.813290 1 C s 43 -7.755575 2 C s
# 10 3.823669 1 C s 134 3.026015 5 O s
# 46 2.813262 2 C pz 11 -1.999047 1 C px
# 45 -1.947131 2 C py 93 1.772925 4 Cl s
# 71 -1.606210 3 C pz 196 -1.515177 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.116989D+00
# MO Center= -6.3D-01, -8.4D-01, 6.5D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.086610 2 C s 138 -7.672526 5 O s
# 14 -7.545154 1 C s 45 3.702452 2 C py
# 10 -3.141499 1 C s 39 2.628919 2 C s
# 109 -2.370479 4 Cl s 134 2.345108 5 O s
# 15 1.994899 1 C px 135 -1.840137 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122341D+00
# MO Center= 7.3D-02, -8.7D-01, -5.8D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.084958 2 C s 10 -7.117288 1 C s
# 43 6.277128 2 C s 68 -4.997190 3 C s
# 14 -3.316924 1 C s 134 -2.357676 5 O s
# 42 -2.140886 2 C pz 163 2.126324 6 O s
# 72 -1.994302 3 C s 64 1.975278 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149623D+00
# MO Center= 2.6D-01, -8.3D-01, -8.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.564307 2 C s 14 9.701018 1 C s
# 163 8.138437 6 O s 10 -6.503991 1 C s
# 167 -4.215933 6 O s 138 3.143397 5 O s
# 46 2.709090 2 C pz 11 2.620776 1 C px
# 159 -2.047178 6 O s 39 2.002877 2 C s
#
# Vector 120 Occ=0.000000D+00 E= 1.155603D+00
# MO Center= -1.7D-01, -6.6D-01, 7.7D-03, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.599230 2 C s 43 3.564142 2 C s
# 41 -3.326563 2 C py 68 2.982699 3 C s
# 10 -2.750508 1 C s 71 -2.059341 3 C pz
# 205 -1.929346 9 H s 138 -1.731683 5 O s
# 70 -1.613026 3 C py 12 1.532824 1 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177150D+00
# MO Center= -1.3D-01, -1.2D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.003616 2 C s 72 -9.356094 3 C s
# 10 -8.347315 1 C s 39 6.670042 2 C s
# 14 -5.387977 1 C s 68 -5.016498 3 C s
# 44 3.906839 2 C px 167 3.603098 6 O s
# 46 3.432917 2 C pz 134 -3.287502 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.191187D+00
# MO Center= -1.7D-01, -6.1D-01, -2.6D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.016454 2 C s 163 -5.974705 6 O s
# 72 -5.479508 3 C s 45 4.658434 2 C py
# 14 -3.851613 1 C s 134 -3.255302 5 O s
# 68 -2.999421 3 C s 167 2.944778 6 O s
# 15 2.863152 1 C px 41 2.788243 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.215024D+00
# MO Center= 3.0D-01, -4.5D-01, 1.6D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.013484 3 C s 14 5.204872 1 C s
# 10 5.133832 1 C s 43 -4.963958 2 C s
# 138 -4.554073 5 O s 68 4.354285 3 C s
# 39 -3.885353 2 C s 134 3.709586 5 O s
# 109 -2.547955 4 Cl s 167 -2.552218 6 O s
#
# Vector 124 Occ=0.000000D+00 E= 1.221025D+00
# MO Center= 3.4D-01, -5.7D-01, -4.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.812771 3 C s 72 7.084861 3 C s
# 134 -5.469169 5 O s 40 -4.307389 2 C px
# 43 -4.057947 2 C s 10 3.350002 1 C s
# 71 -2.859855 3 C pz 12 -2.638261 1 C py
# 64 -2.439803 3 C s 82 -2.182892 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.227309D+00
# MO Center= 1.9D-01, -4.1D-01, 3.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.341927 1 C s 39 -5.987031 2 C s
# 40 3.500852 2 C px 14 2.990931 1 C s
# 68 2.937556 3 C s 70 2.620048 3 C py
# 41 -2.584322 2 C py 11 -2.564179 1 C px
# 6 -2.523979 1 C s 93 -2.475013 4 Cl s
#
# Vector 126 Occ=0.000000D+00 E= 1.264792D+00
# MO Center= 3.7D-02, -5.9D-01, -1.9D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.012680 3 C s 43 -7.259006 2 C s
# 68 6.548693 3 C s 134 3.390252 5 O s
# 42 -2.960874 2 C pz 11 2.556482 1 C px
# 109 -2.248697 4 Cl s 225 -1.865845 11 H s
# 14 1.816362 1 C s 64 -1.621037 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272674D+00
# MO Center= 3.3D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.677750 2 C s 39 4.608557 2 C s
# 138 -3.366147 5 O s 134 -3.327822 5 O s
# 68 -3.085922 3 C s 40 -2.888662 2 C px
# 14 -2.846004 1 C s 10 2.714600 1 C s
# 93 -2.165066 4 Cl s 64 2.031011 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.310319D+00
# MO Center= 2.8D-01, -3.1D-01, -2.5D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.794208 1 C s 43 -3.914323 2 C s
# 35 -2.428979 2 C s 70 -2.413242 3 C py
# 46 2.198570 2 C pz 58 -2.147030 2 C dzz
# 13 1.973042 1 C pz 72 1.893745 3 C s
# 42 -1.871519 2 C pz 196 -1.784495 8 H s
#
# Vector 129 Occ=0.000000D+00 E= 1.315610D+00
# MO Center= 3.2D-01, -4.4D-01, -2.7D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.842500 3 C s 43 7.659347 2 C s
# 10 -7.348615 1 C s 14 -5.308283 1 C s
# 64 -4.023913 3 C s 71 -3.972230 3 C pz
# 72 -3.182876 3 C s 85 -2.747367 3 C dyy
# 13 -2.721456 1 C pz 6 2.472166 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321821D+00
# MO Center= 3.8D-01, -4.1D-01, -1.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.404828 1 C s 10 6.706500 1 C s
# 72 -5.521729 3 C s 43 -5.209587 2 C s
# 39 -3.925797 2 C s 41 -3.921721 2 C py
# 109 2.977017 4 Cl s 215 2.975189 10 H s
# 13 2.880886 1 C pz 93 2.868448 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.364821D+00
# MO Center= 2.4D-01, -5.2D-01, -4.9D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.524471 2 C s 68 -5.224279 3 C s
# 43 -4.927508 2 C s 134 4.311880 5 O s
# 13 4.056467 1 C pz 42 3.463213 2 C pz
# 71 3.404753 3 C pz 163 3.400082 6 O s
# 167 2.920237 6 O s 12 2.744680 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391141D+00
# MO Center= 1.6D-01, -4.0D-01, -2.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.221101 2 C s 10 -3.850440 1 C s
# 163 -3.852786 6 O s 72 -3.736462 3 C s
# 68 3.480524 3 C s 39 2.511004 2 C s
# 6 2.333154 1 C s 29 2.190532 1 C dzz
# 195 2.194898 8 H s 69 -2.072679 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 1.399705D+00
# MO Center= 1.2D-01, -5.4D-01, -1.1D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.383858 1 C s 68 4.645041 3 C s
# 6 -4.090297 1 C s 134 -4.106614 5 O s
# 163 3.374308 6 O s 14 3.003535 1 C s
# 45 -3.017766 2 C py 43 -2.972092 2 C s
# 27 -2.923076 1 C dyy 29 -2.805303 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.411807D+00
# MO Center= -2.1D-03, -7.9D-01, -4.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.278972 1 C s 43 -5.879579 2 C s
# 39 -5.574230 2 C s 68 5.557535 3 C s
# 14 3.574129 1 C s 235 3.167245 12 H s
# 163 -2.986417 6 O s 167 -2.990686 6 O s
# 245 2.942071 13 H s 41 -2.710672 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.424875D+00
# MO Center= 9.9D-02, -8.7D-01, -4.7D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.942231 1 C s 14 8.930594 1 C s
# 72 -5.451559 3 C s 43 -4.207411 2 C s
# 167 -3.115845 6 O s 134 -3.084240 5 O s
# 68 2.994767 3 C s 6 -2.940955 1 C s
# 109 2.892396 4 Cl s 40 -2.529827 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457802D+00
# MO Center= 3.4D-01, -6.7D-01, 9.1D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.531179 3 C s 10 4.234331 1 C s
# 194 3.522729 8 H s 138 2.981046 5 O s
# 27 -2.581376 1 C dyy 163 2.587650 6 O s
# 42 2.448457 2 C pz 6 -2.403463 1 C s
# 12 -2.348057 1 C py 40 2.266641 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 1.464049D+00
# MO Center= 2.8D-01, -7.0D-01, 1.4D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.032320 2 C s 10 4.856461 1 C s
# 68 -4.785497 3 C s 205 -3.497016 9 H s
# 72 -2.993608 3 C s 206 -2.506494 9 H s
# 11 -2.402886 1 C px 45 -2.389495 2 C py
# 64 2.296659 3 C s 87 2.137710 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 1.468774D+00
# MO Center= -3.5D-01, -5.0D-01, 2.9D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.760327 3 C s 39 -4.050701 2 C s
# 42 3.875276 2 C pz 235 3.497427 12 H s
# 64 -3.112201 3 C s 134 -2.735872 5 O s
# 82 -2.666033 3 C dxx 6 2.615171 1 C s
# 138 -2.605600 5 O s 35 2.436630 2 C s
#
# Vector 139 Occ=0.000000D+00 E= 1.482771D+00
# MO Center= 3.7D-01, -3.7D-01, -4.4D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.018354 1 C s 72 -5.129691 3 C s
# 39 -4.019865 2 C s 11 3.459677 1 C px
# 46 2.898249 2 C pz 134 2.714144 5 O s
# 68 -2.675093 3 C s 40 2.571159 2 C px
# 41 -2.509441 2 C py 58 2.469332 2 C dzz
#
# Vector 140 Occ=0.000000D+00 E= 1.525756D+00
# MO Center= 8.5D-01, -1.6D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.688709 3 C s 14 4.630100 1 C s
# 39 -3.527892 2 C s 85 -3.489448 3 C dyy
# 87 -3.265449 3 C dzz 64 -2.924327 3 C s
# 215 -2.872199 10 H s 185 -2.608856 7 H s
# 82 -2.325402 3 C dxx 10 2.276871 1 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.547246D+00
# MO Center= 2.8D-01, -4.2D-01, -2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.055602 3 C s 64 3.936870 3 C s
# 39 -3.767013 2 C s 184 -3.401624 7 H s
# 24 3.355543 1 C dxx 68 -3.211763 3 C s
# 82 3.118883 3 C dxx 14 -2.848681 1 C s
# 43 -2.486109 2 C s 6 2.405345 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.570882D+00
# MO Center= 4.9D-01, -6.0D-01, 2.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.179682 3 C s 14 -6.716454 1 C s
# 39 5.387844 2 C s 45 -3.886831 2 C py
# 41 -3.807339 2 C py 205 -3.819624 9 H s
# 109 -2.959710 4 Cl s 204 -2.898727 9 H s
# 215 -2.799850 10 H s 214 -2.668374 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593853D+00
# MO Center= 1.7D-01, -5.9D-01, 8.2D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.814312 2 C s 10 7.359983 1 C s
# 14 7.243102 1 C s 72 -5.270192 3 C s
# 58 -4.140414 2 C dzz 35 -3.676077 2 C s
# 53 -3.345589 2 C dxx 167 -3.170798 6 O s
# 205 -3.010808 9 H s 195 -2.915664 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609503D+00
# MO Center= 1.2D-01, -5.6D-01, 8.3D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.070333 3 C s 10 9.584968 1 C s
# 43 -7.410154 2 C s 167 -4.844483 6 O s
# 138 -4.600405 5 O s 6 -4.454316 1 C s
# 24 -3.679728 1 C dxx 27 -2.817936 1 C dyy
# 29 -2.773937 1 C dzz 224 -2.700341 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.620450D+00
# MO Center= 7.6D-03, -3.3D-01, 1.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.758388 2 C s 68 -9.843976 3 C s
# 43 -6.465249 2 C s 72 6.210978 3 C s
# 35 -5.543668 2 C s 56 -4.567985 2 C dyy
# 53 -4.100553 2 C dxx 41 3.753485 2 C py
# 64 3.442569 3 C s 10 -3.268505 1 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.639854D+00
# MO Center= 2.4D-01, -6.3D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 23.208575 2 C s 10 -16.342878 1 C s
# 35 -7.543842 2 C s 56 -6.456428 2 C dyy
# 6 5.572696 1 C s 14 5.440998 1 C s
# 58 -5.149174 2 C dzz 68 -4.661656 3 C s
# 27 4.487973 1 C dyy 53 -4.206995 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.696203D+00
# MO Center= -5.8D-02, -4.9D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.486460 1 C s 39 -8.222411 2 C s
# 204 -3.545375 9 H s 57 -3.341812 2 C dyz
# 35 3.279905 2 C s 41 -3.209762 2 C py
# 56 3.084387 2 C dyy 43 2.838285 2 C s
# 24 -2.519111 1 C dxx 42 2.491525 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.800499D+00
# MO Center= 7.8D-02, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.644335 4 Cl s 72 9.275114 3 C s
# 109 -7.296296 4 Cl s 43 -6.054640 2 C s
# 122 -5.146956 4 Cl dyy 119 -5.025670 4 Cl dxx
# 124 -5.022452 4 Cl dzz 68 -4.987946 3 C s
# 10 3.475347 1 C s 64 2.711713 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860536D+00
# MO Center= -4.9D-01, -7.5D-01, -7.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.148423 2 C s 14 -6.081887 1 C s
# 39 4.986524 2 C s 68 -3.515740 3 C s
# 72 -3.255632 3 C s 41 2.553466 2 C py
# 45 1.844995 2 C py 93 1.712461 4 Cl s
# 10 -1.538727 1 C s 57 1.499272 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.912944D+00
# MO Center= -3.8D-01, -1.2D+00, -1.0D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.263952 1 C s 39 -2.362986 2 C s
# 72 -2.272556 3 C s 10 2.171564 1 C s
# 134 -1.600637 5 O s 6 -1.589561 1 C s
# 27 -1.564281 1 C dyy 194 1.538175 8 H s
# 55 -1.148500 2 C dxz 138 1.153494 5 O s
#
# Vector 151 Occ=0.000000D+00 E= 2.005825D+00
# MO Center= -1.9D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.342553 3 C s 43 3.987474 2 C s
# 42 -2.099599 2 C pz 46 1.624489 2 C pz
# 14 1.519973 1 C s 54 -1.357671 2 C dxy
# 224 -1.165209 11 H s 74 0.979435 3 C py
# 39 -0.958303 2 C s 27 0.924572 1 C dyy
#
# Vector 152 Occ=0.000000D+00 E= 2.042952D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.661210 2 C s 10 4.085153 1 C s
# 68 -3.830418 3 C s 72 -3.708586 3 C s
# 55 2.548560 2 C dxz 24 -2.082604 1 C dxx
# 14 -1.998942 1 C s 25 -1.552898 1 C dxy
# 109 1.516551 4 Cl s 6 -1.491683 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 2.121698D+00
# MO Center= -8.3D-01, -7.6D-01, -2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.928098 1 C s 72 3.606218 3 C s
# 39 -2.805916 2 C s 134 -2.784117 5 O s
# 54 -2.366439 2 C dxy 35 2.162879 2 C s
# 204 -1.981173 9 H s 41 -1.676730 2 C py
# 135 -1.670894 5 O px 43 1.619647 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.178608D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.286018 6 O s 14 -2.041239 1 C s
# 138 1.895955 5 O s 26 -1.885412 1 C dxz
# 68 -1.752057 3 C s 167 1.620133 6 O s
# 55 -1.546174 2 C dxz 165 1.381661 6 O py
# 10 -1.374646 1 C s 234 1.226186 12 H s
#
# Vector 155 Occ=0.000000D+00 E= 2.231595D+00
# MO Center= 1.7D-01, -1.1D+00, -1.5D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.147813 6 O s 43 -4.753180 2 C s
# 10 -4.441435 1 C s 12 2.260269 1 C py
# 14 2.224674 1 C s 28 -2.167682 1 C dyz
# 134 2.065899 5 O s 165 1.814826 6 O py
# 166 1.786693 6 O pz 164 1.744295 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274150D+00
# MO Center= -5.8D-01, -2.4D-01, -6.5D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.370803 2 C s 39 4.503300 2 C s
# 134 -4.306870 5 O s 40 -3.674449 2 C px
# 138 -3.615504 5 O s 135 -3.023712 5 O px
# 163 -2.850883 6 O s 109 -2.739840 4 Cl s
# 68 2.548975 3 C s 234 -2.072716 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322097D+00
# MO Center= 1.2D-02, 1.3D+00, 5.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.082294 2 C s 163 2.850345 6 O s
# 244 -2.601483 13 H s 103 -1.891267 4 Cl px
# 100 1.676370 4 Cl px 134 -1.573318 5 O s
# 164 -1.447334 6 O px 72 -1.350724 3 C s
# 10 1.266003 1 C s 106 1.244579 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329070D+00
# MO Center= -1.3D-03, -7.7D-01, -1.2D+00, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.321460 6 O s 244 -6.964930 13 H s
# 164 -3.980434 6 O px 250 -2.867665 13 H px
# 72 2.648522 3 C s 134 -2.561360 5 O s
# 167 -2.194292 6 O s 245 1.943581 13 H s
# 45 -1.565883 2 C py 168 1.546462 6 O px
#
# Vector 159 Occ=0.000000D+00 E= 2.369528D+00
# MO Center= -7.3D-01, -8.9D-02, 5.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.652804 2 C s 234 6.223195 12 H s
# 134 -6.024495 5 O s 72 -5.132801 3 C s
# 136 -3.610610 5 O py 14 -3.450315 1 C s
# 241 -2.441191 12 H py 244 1.822511 13 H s
# 39 -1.695789 2 C s 164 1.504345 6 O px
#
# Vector 160 Occ=0.000000D+00 E= 2.376413D+00
# MO Center= 1.2D-02, 1.4D+00, 6.9D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.458671 2 C s 39 -4.078675 2 C s
# 14 -2.942932 1 C s 72 -2.463830 3 C s
# 134 2.409052 5 O s 105 -1.937579 4 Cl pz
# 244 -1.671933 13 H s 102 1.636953 4 Cl pz
# 163 1.385128 6 O s 41 -1.329110 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424976D+00
# MO Center= 7.4D-02, 1.7D+00, 9.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.028217 2 C s 39 4.842507 2 C s
# 14 -3.600933 1 C s 68 -2.732890 3 C s
# 10 -2.661654 1 C s 134 -2.093350 5 O s
# 115 1.830562 4 Cl dxz 72 -1.385053 3 C s
# 121 -1.351195 4 Cl dxz 45 1.255071 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.449625D+00
# MO Center= -1.8D-01, 1.1D+00, 6.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.353793 2 C s 134 4.645114 5 O s
# 234 -3.849090 12 H s 68 -3.829706 3 C s
# 136 2.261969 5 O py 35 -2.047245 2 C s
# 71 1.614265 3 C pz 10 -1.593737 1 C s
# 241 1.510615 12 H py 53 -1.496768 2 C dxx
#
# Vector 163 Occ=0.000000D+00 E= 2.460390D+00
# MO Center= -7.1D-02, 9.1D-01, 6.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.381880 2 C s 10 -3.042602 1 C s
# 138 -2.804951 5 O s 35 -2.691455 2 C s
# 56 -2.364912 2 C dyy 68 -2.335321 3 C s
# 72 1.976924 3 C s 58 -1.948580 2 C dzz
# 104 1.854396 4 Cl py 234 -1.738232 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.530366D+00
# MO Center= 9.9D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.609545 2 C s 14 -2.663282 1 C s
# 138 -1.462435 5 O s 114 -1.431098 4 Cl dxy
# 45 1.270237 2 C py 120 1.258947 4 Cl dxy
# 40 -1.197581 2 C px 215 -1.176022 10 H s
# 73 1.128349 3 C px 214 0.994843 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.604954D+00
# MO Center= 9.5D-02, 1.4D+00, 7.8D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.034306 2 C s 138 -2.308411 5 O s
# 10 -1.979298 1 C s 35 -1.955071 2 C s
# 163 1.887354 6 O s 68 -1.862164 3 C s
# 41 1.817832 2 C py 72 1.653628 3 C s
# 56 -1.609378 2 C dyy 123 -1.508444 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638950D+00
# MO Center= 1.6D-01, -7.4D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.908220 1 C s 43 -4.002220 2 C s
# 10 3.210003 1 C s 93 2.295628 4 Cl s
# 167 -2.239735 6 O s 184 2.027298 7 H s
# 11 -1.606527 1 C px 163 1.566845 6 O s
# 45 -1.529486 2 C py 194 -1.485220 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.688946D+00
# MO Center= -2.0D-01, 7.5D-01, 4.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -6.271219 4 Cl s 43 5.783961 2 C s
# 68 4.761496 3 C s 39 -3.187766 2 C s
# 14 -3.158281 1 C s 138 -2.456167 5 O s
# 134 1.907090 5 O s 119 1.726226 4 Cl dxx
# 124 1.702515 4 Cl dzz 92 1.539611 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712632D+00
# MO Center= -5.4D-01, -1.7D-01, -3.8D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.910162 2 C s 72 -9.367566 3 C s
# 14 -8.348432 1 C s 39 -5.205813 2 C s
# 45 3.317678 2 C py 93 2.115887 4 Cl s
# 134 2.034482 5 O s 138 -1.914172 5 O s
# 68 -1.774599 3 C s 15 1.609499 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.773957D+00
# MO Center= 4.6D-01, -4.0D-01, 6.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.325176 3 C s 214 3.046315 10 H s
# 204 -2.918934 9 H s 68 -2.593815 3 C s
# 109 -2.031425 4 Cl s 138 -2.032298 5 O s
# 43 -1.871032 2 C s 163 -1.750429 6 O s
# 224 1.741071 11 H s 41 -1.712759 2 C py
#
# Vector 170 Occ=0.000000D+00 E= 2.806566D+00
# MO Center= 2.6D-01, -7.9D-03, 5.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.575149 11 H s 69 2.565202 3 C px
# 14 -2.216792 1 C s 214 -2.167632 10 H s
# 194 -2.059386 8 H s 71 -1.625704 3 C pz
# 39 1.417371 2 C s 134 -1.300079 5 O s
# 163 -1.232396 6 O s 244 -1.174811 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847693D+00
# MO Center= 8.1D-01, -6.4D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.797587 1 C s 184 3.868156 7 H s
# 68 2.885954 3 C s 43 -2.870983 2 C s
# 11 -2.124130 1 C px 41 -2.092312 2 C py
# 10 -1.837382 1 C s 204 -1.406433 9 H s
# 39 -1.369313 2 C s 183 -1.191407 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.920913D+00
# MO Center= 1.1D-01, -3.0D-01, -3.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.516342 2 C s 194 -2.526910 8 H s
# 72 -2.390906 3 C s 224 -2.389842 11 H s
# 35 -2.113733 2 C s 184 1.851635 7 H s
# 244 -1.703655 13 H s 14 -1.655657 1 C s
# 134 -1.629989 5 O s 12 1.600068 1 C py
#
# Vector 173 Occ=0.000000D+00 E= 3.014796D+00
# MO Center= 2.7D-01, -9.3D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.744436 9 H s 41 3.718672 2 C py
# 14 2.402735 1 C s 134 -2.167771 5 O s
# 214 1.500707 10 H s 56 -1.479957 2 C dyy
# 203 -1.195375 9 H s 35 -1.124295 2 C s
# 57 1.104598 2 C dyz 72 1.046054 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 3.045109D+00
# MO Center= 4.5D-01, -2.9D-01, 6.2D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.866824 2 C s 194 -3.232353 8 H s
# 14 -3.193778 1 C s 10 2.954237 1 C s
# 68 -2.934792 3 C s 72 -2.642255 3 C s
# 214 2.514522 10 H s 163 -2.170700 6 O s
# 167 2.142298 6 O s 184 -2.146374 7 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.134492D+00
# MO Center= 2.0D-01, -7.7D-01, 4.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.529278 1 C s 204 -3.027780 9 H s
# 224 -3.007784 11 H s 167 -2.678675 6 O s
# 41 -2.512744 2 C py 14 2.370742 1 C s
# 68 2.346537 3 C s 72 -2.163709 3 C s
# 138 -2.031163 5 O s 43 1.844331 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190102D+00
# MO Center= 8.7D-02, -3.2D-01, 6.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.632682 5 O s 214 -2.517376 10 H s
# 43 2.484969 2 C s 138 -2.148371 5 O s
# 69 1.648628 3 C px 224 1.369680 11 H s
# 151 -1.344535 5 O dyy 153 -1.197153 5 O dzz
# 10 1.104079 1 C s 148 -1.057001 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201858D+00
# MO Center= 4.7D-01, -7.7D-01, -7.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.578688 1 C s 43 -5.573360 2 C s
# 163 5.402998 6 O s 39 3.832410 2 C s
# 167 -3.167392 6 O s 68 -2.867663 3 C s
# 10 -1.994067 1 C s 177 -1.694033 6 O dxx
# 194 -1.695856 8 H s 180 -1.556393 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.275629D+00
# MO Center= 4.0D-01, -7.2D-01, -7.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.506184 2 C s 163 -4.970587 6 O s
# 14 -4.630261 1 C s 72 -3.382561 3 C s
# 167 3.070272 6 O s 214 -1.587695 10 H s
# 204 -1.578430 9 H s 177 1.397540 6 O dxx
# 244 1.372289 13 H s 180 1.187634 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.303474D+00
# MO Center= -5.4D-01, -5.2D-01, -1.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.883326 5 O s 138 -5.157234 5 O s
# 43 4.892420 2 C s 163 2.257588 6 O s
# 14 -2.105643 1 C s 151 -2.112311 5 O dyy
# 10 -2.055862 1 C s 153 -2.038635 5 O dzz
# 184 2.000911 7 H s 148 -1.964631 5 O dxx
#
# Vector 180 Occ=0.000000D+00 E= 3.350809D+00
# MO Center= 4.3D-01, 1.7D-02, 5.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.463788 2 C pz 70 2.469368 3 C py
# 10 2.202236 1 C s 134 -2.126052 5 O s
# 66 1.671109 3 C py 104 1.585096 4 Cl py
# 41 1.561957 2 C py 163 -1.531873 6 O s
# 86 -1.486921 3 C dyz 93 -1.427720 4 Cl s
#
# Vector 181 Occ=0.000000D+00 E= 3.367987D+00
# MO Center= 4.0D-01, -2.5D-01, 4.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.478593 6 O s 68 -3.679959 3 C s
# 72 -3.216009 3 C s 10 -2.813582 1 C s
# 214 -2.675744 10 H s 64 2.248613 3 C s
# 224 -2.095913 11 H s 82 2.051102 3 C dxx
# 194 2.042440 8 H s 14 1.884840 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.406662D+00
# MO Center= 3.9D-01, -4.6D-01, -1.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.579826 1 C s 43 -2.934644 2 C s
# 13 2.798205 1 C pz 163 2.609714 6 O s
# 68 -2.465184 3 C s 39 -2.356544 2 C s
# 64 2.151074 3 C s 14 2.124743 1 C s
# 42 2.090926 2 C pz 72 1.801715 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.456684D+00
# MO Center= 4.0D-01, -3.7D-01, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.627208 2 C s 163 -4.887406 6 O s
# 14 -3.710560 1 C s 72 -1.872061 3 C s
# 184 1.647154 7 H s 138 -1.637127 5 O s
# 28 1.325754 1 C dyz 39 -1.274699 2 C s
# 45 1.215106 2 C py 7 -1.199150 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.483636D+00
# MO Center= 1.6D-01, -5.5D-01, 3.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.193519 5 O s 43 -3.366011 2 C s
# 163 2.861201 6 O s 40 2.615333 2 C px
# 14 2.465867 1 C s 135 1.735170 5 O px
# 36 1.683213 2 C px 39 -1.684204 2 C s
# 72 1.670446 3 C s 214 1.623287 10 H s
#
# Vector 185 Occ=0.000000D+00 E= 3.498977D+00
# MO Center= 3.0D-01, -3.1D-01, 5.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.967207 5 O s 72 1.555946 3 C s
# 138 -1.351786 5 O s 39 -1.343410 2 C s
# 41 1.337927 2 C py 135 1.212590 5 O px
# 184 1.190293 7 H s 204 1.140867 9 H s
# 86 1.068121 3 C dyz 163 -1.058074 6 O s
#
# Vector 186 Occ=0.000000D+00 E= 3.509638D+00
# MO Center= 4.4D-01, -3.3D-01, 5.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.780169 2 C s 72 -3.735972 3 C s
# 68 2.598222 3 C s 224 -2.558293 11 H s
# 42 -2.026049 2 C pz 65 -1.737144 3 C px
# 25 -1.496966 1 C dxy 10 -1.407270 1 C s
# 11 1.405365 1 C px 69 -1.388582 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.532613D+00
# MO Center= 3.6D-01, -3.2D-01, 4.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.460762 1 C s 204 2.535483 9 H s
# 134 2.335377 5 O s 214 2.281348 10 H s
# 72 -2.235183 3 C s 35 -2.012444 2 C s
# 138 -1.825681 5 O s 83 1.593190 3 C dxy
# 64 -1.568202 3 C s 69 -1.437660 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563655D+00
# MO Center= 4.1D-01, -5.5D-01, -2.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.151844 1 C s 163 3.074301 6 O s
# 39 -2.975254 2 C s 43 -2.408490 2 C s
# 68 2.197887 3 C s 194 2.205535 8 H s
# 13 2.123661 1 C pz 224 2.043894 11 H s
# 71 -2.017503 3 C pz 184 -1.872057 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.596935D+00
# MO Center= 5.0D-01, -4.1D-01, -1.8D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.443026 3 C s 194 2.812553 8 H s
# 12 -2.145245 1 C py 39 2.005840 2 C s
# 8 -1.831990 1 C py 41 1.795699 2 C py
# 109 -1.506786 4 Cl s 68 -1.490204 3 C s
# 184 -1.388892 7 H s 11 1.370047 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.625880D+00
# MO Center= 3.8D-01, -4.8D-01, -1.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -4.412068 2 C s 10 4.026255 1 C s
# 55 2.069074 2 C dxz 163 -1.909740 6 O s
# 35 1.747022 2 C s 28 1.705920 1 C dyz
# 42 1.670500 2 C pz 41 -1.657935 2 C py
# 83 1.469879 3 C dxy 69 -1.432939 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642895D+00
# MO Center= 2.5D-01, -6.8D-01, -2.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.347106 2 C s 10 6.073908 1 C s
# 43 -4.662177 2 C s 14 3.680324 1 C s
# 6 -3.419325 1 C s 68 3.311295 3 C s
# 167 -2.827334 6 O s 194 2.723682 8 H s
# 57 -2.704726 2 C dyz 214 -2.444265 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.671107D+00
# MO Center= 3.1D-01, -7.1D-01, -5.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.160154 2 C dxz 14 -1.954807 1 C s
# 13 1.640891 1 C pz 42 1.647196 2 C pz
# 72 1.647616 3 C s 40 -1.580604 2 C px
# 7 -1.516343 1 C px 29 1.349698 1 C dzz
# 58 -1.250706 2 C dzz 38 1.220515 2 C pz
#
# Vector 193 Occ=0.000000D+00 E= 3.674700D+00
# MO Center= 1.5D-01, -7.4D-01, -1.4D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.279220 2 C s 134 2.278384 5 O s
# 163 -1.798709 6 O s 184 1.769752 7 H s
# 54 -1.748668 2 C dxy 14 -1.575642 1 C s
# 24 -1.533626 1 C dxx 58 1.506406 2 C dzz
# 26 1.493200 1 C dxz 68 -1.455253 3 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.685137D+00
# MO Center= 4.9D-01, -4.1D-01, 2.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.903988 3 C s 14 2.105238 1 C s
# 57 -1.626642 2 C dyz 224 -1.420959 11 H s
# 72 -1.386790 3 C s 25 1.278962 1 C dxy
# 71 -1.210914 3 C pz 163 1.177414 6 O s
# 184 1.109679 7 H s 10 -1.086119 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.709808D+00
# MO Center= 1.9D-01, -6.1D-01, 8.8D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.194231 10 H s 57 2.050295 2 C dyz
# 194 1.864207 8 H s 43 1.780103 2 C s
# 84 -1.724417 3 C dxz 54 -1.675809 2 C dxy
# 224 -1.622083 11 H s 65 -1.459213 3 C px
# 28 1.309596 1 C dyz 82 -1.234921 3 C dxx
#
# Vector 196 Occ=0.000000D+00 E= 3.739771D+00
# MO Center= 1.5D-01, -5.4D-01, -5.4D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.789527 9 H s 39 3.705930 2 C s
# 56 -3.719789 2 C dyy 134 -3.645781 5 O s
# 184 2.704533 7 H s 35 -2.519806 2 C s
# 24 -1.984642 1 C dxx 43 1.932896 2 C s
# 40 -1.806967 2 C px 7 -1.575902 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.822752D+00
# MO Center= -1.3D-01, -3.6D-01, -2.6D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.981667 2 C s 58 -1.894172 2 C dzz
# 25 1.381003 1 C dxy 214 1.383731 10 H s
# 35 -1.343551 2 C s 83 1.333482 3 C dxy
# 65 -1.296603 3 C px 40 -1.252733 2 C px
# 43 1.173057 2 C s 224 -1.173837 11 H s
#
# Vector 198 Occ=0.000000D+00 E= 3.860861D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.052689 2 C s 14 3.952896 1 C s
# 39 -2.812260 2 C s 10 2.421055 1 C s
# 72 -1.535244 3 C s 109 1.223654 4 Cl s
# 17 1.165961 1 C pz 42 0.919454 2 C pz
# 248 0.908639 13 H py 194 -0.744333 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.884505D+00
# MO Center= -2.4D-01, -3.3D-01, 1.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.285609 3 C s 72 2.010182 3 C s
# 14 -1.953404 1 C s 43 -1.896888 2 C s
# 39 -1.589870 2 C s 54 1.391453 2 C dxy
# 64 -1.308414 3 C s 28 -1.083175 1 C dyz
# 57 1.073251 2 C dyz 10 -1.051622 1 C s
#
# Vector 200 Occ=0.000000D+00 E= 3.911694D+00
# MO Center= 2.1D-01, -2.9D-01, 3.9D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.876300 2 C s 39 2.557454 2 C s
# 72 -2.270390 3 C s 14 -1.782805 1 C s
# 68 -1.749638 3 C s 134 -1.682247 5 O s
# 205 -0.969744 9 H s 58 -0.904124 2 C dzz
# 69 0.822180 3 C px 163 0.807114 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.953927D+00
# MO Center= 5.7D-01, -2.3D-01, 9.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.668118 2 C s 14 -2.243420 1 C s
# 72 -1.983888 3 C s 39 1.500386 2 C s
# 69 -1.305224 3 C px 138 -1.145035 5 O s
# 41 -1.066609 2 C py 205 -0.984444 9 H s
# 44 0.912270 2 C px 215 0.886045 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.989174D+00
# MO Center= 7.2D-01, -3.2D-01, -5.0D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.990448 2 C s 72 -2.328594 3 C s
# 39 0.914192 2 C s 163 0.877266 6 O s
# 45 0.837722 2 C py 195 -0.790413 8 H s
# 25 0.780296 1 C dxy 188 0.759562 7 H py
# 191 -0.760445 7 H py 93 -0.711505 4 Cl s
#
# Vector 203 Occ=0.000000D+00 E= 4.027551D+00
# MO Center= 6.9D-01, -5.1D-01, -3.9D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.115743 2 C s 72 -1.639965 3 C s
# 204 -1.257882 9 H s 41 -1.183062 2 C py
# 205 -0.957410 9 H s 10 0.867226 1 C s
# 12 0.828040 1 C py 69 -0.785169 3 C px
# 163 -0.775335 6 O s 215 0.766042 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.047170D+00
# MO Center= -1.3D-01, -5.6D-01, 2.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.113648 2 C s 72 -3.455324 3 C s
# 134 -2.433976 5 O s 40 -2.087579 2 C px
# 14 -2.006055 1 C s 10 1.958134 1 C s
# 41 -1.605889 2 C py 39 -1.417380 2 C s
# 135 -1.171695 5 O px 204 -1.165910 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080599D+00
# MO Center= 1.7D-01, -7.4D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.035102 3 C s 43 -2.949773 2 C s
# 39 -1.984298 2 C s 10 1.887252 1 C s
# 42 1.629952 2 C pz 11 -1.421994 1 C px
# 109 -1.135059 4 Cl s 184 1.026890 7 H s
# 163 0.991823 6 O s 224 -0.969780 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.100653D+00
# MO Center= 1.4D-01, -5.5D-01, -3.6D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.678636 1 C s 43 -1.657410 2 C s
# 39 -1.500141 2 C s 68 1.413415 3 C s
# 72 1.305441 3 C s 36 0.932133 2 C px
# 224 -0.923504 11 H s 70 -0.814733 3 C py
# 135 0.777290 5 O px 167 -0.769934 6 O s
#
# Vector 207 Occ=0.000000D+00 E= 4.127121D+00
# MO Center= -5.3D-02, -8.5D-01, -1.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.259330 1 C s 10 1.993780 1 C s
# 72 -1.555670 3 C s 184 1.340088 7 H s
# 12 1.171697 1 C py 194 -1.104891 8 H s
# 46 1.033910 2 C pz 68 -0.975899 3 C s
# 204 -0.973088 9 H s 39 -0.865648 2 C s
#
# Vector 208 Occ=0.000000D+00 E= 4.162169D+00
# MO Center= 4.7D-01, -4.1D-01, 4.2D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.794936 3 C s 39 -2.183755 2 C s
# 71 -1.810032 3 C pz 163 -1.575229 6 O s
# 134 1.518777 5 O s 72 -1.359291 3 C s
# 64 -1.348490 3 C s 93 -1.310639 4 Cl s
# 82 -1.123705 3 C dxx 14 1.075106 1 C s
#
# Vector 209 Occ=0.000000D+00 E= 4.195015D+00
# MO Center= 3.8D-01, -5.5D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.500387 1 C s 39 -2.866989 2 C s
# 68 2.377520 3 C s 11 -1.791773 1 C px
# 12 -1.581525 1 C py 72 1.475929 3 C s
# 163 -1.468012 6 O s 204 -1.440548 9 H s
# 35 1.376754 2 C s 6 -1.198147 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201036D+00
# MO Center= -1.5D-01, -7.6D-01, -1.3D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.847239 1 C s 43 -2.212867 2 C s
# 235 1.577915 12 H s 42 -1.443888 2 C pz
# 46 1.117217 2 C pz 234 -1.061246 12 H s
# 224 1.028370 11 H s 41 -0.984150 2 C py
# 136 0.986124 5 O py 212 0.891661 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.229886D+00
# MO Center= 4.8D-01, -1.7D-01, 6.0D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.514258 3 C s 68 2.382011 3 C s
# 10 -1.897894 1 C s 14 -1.818608 1 C s
# 39 -1.507310 2 C s 109 -1.235746 4 Cl s
# 163 1.166332 6 O s 134 1.035322 5 O s
# 40 1.030108 2 C px 204 -1.031606 9 H s
#
# Vector 212 Occ=0.000000D+00 E= 4.250371D+00
# MO Center= -1.6D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.280388 3 C s 14 -2.013350 1 C s
# 245 1.854951 13 H s 163 -1.839903 6 O s
# 12 -1.446504 1 C py 109 -1.356694 4 Cl s
# 41 1.210721 2 C py 235 1.173769 12 H s
# 13 -0.951791 1 C pz 177 0.953966 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.287641D+00
# MO Center= -7.6D-01, -7.9D-01, -5.7D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.017597 2 C s 134 3.277851 5 O s
# 39 -2.435551 2 C s 14 -2.207466 1 C s
# 72 -1.999338 3 C s 40 1.438032 2 C px
# 204 -1.268059 9 H s 235 -1.215543 12 H s
# 93 -1.082697 4 Cl s 151 -1.081055 5 O dyy
#
# Vector 214 Occ=0.000000D+00 E= 4.297889D+00
# MO Center= 1.2D-01, -6.0D-02, -6.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.473224 2 C s 39 4.815579 2 C s
# 41 3.204721 2 C py 35 -2.376506 2 C s
# 72 -2.122152 3 C s 14 -1.932243 1 C s
# 204 1.928145 9 H s 45 1.838006 2 C py
# 68 -1.791672 3 C s 56 -1.773748 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.344430D+00
# MO Center= 1.2D-01, -1.0D+00, -3.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.931171 3 C s 14 -2.110807 1 C s
# 68 1.491605 3 C s 184 1.476737 7 H s
# 42 -1.302205 2 C pz 39 1.207524 2 C s
# 38 1.051123 2 C pz 11 -1.038102 1 C px
# 235 -0.962520 12 H s 109 -0.955837 4 Cl s
#
# Vector 216 Occ=0.000000D+00 E= 4.575974D+00
# MO Center= 1.2D-01, 1.6D+00, 8.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.949865 4 Cl s 92 6.338706 4 Cl s
# 119 -4.463666 4 Cl dxx 124 -4.447286 4 Cl dzz
# 122 -4.409542 4 Cl dyy 109 -3.989478 4 Cl s
# 91 -3.676805 4 Cl s 113 -3.133600 4 Cl dxx
# 116 -3.128397 4 Cl dyy 118 -3.140253 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.607221D+00
# MO Center= 5.3D-01, -3.3D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.377969 4 Cl s 72 -2.900511 3 C s
# 43 -2.109496 2 C s 68 -2.058572 3 C s
# 92 1.604821 4 Cl s 205 1.376934 9 H s
# 124 -1.282924 4 Cl dzz 215 1.263696 10 H s
# 119 -1.214413 4 Cl dxx 41 1.171227 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.802677D+00
# MO Center= 6.0D-01, -3.7D-01, 4.8D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.763980 3 C s 14 -2.337752 1 C s
# 43 -1.577785 2 C s 109 -1.576382 4 Cl s
# 38 -1.514390 2 C pz 42 -1.054947 2 C pz
# 67 -0.935209 3 C pz 215 -0.913400 10 H s
# 6 -0.899343 1 C s 9 -0.858188 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.949187D+00
# MO Center= 1.7D-01, -1.1D+00, 3.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.068580 2 C s 72 -3.328854 3 C s
# 39 -1.622569 2 C s 14 -1.584324 1 C s
# 205 -1.427949 9 H s 37 1.219455 2 C py
# 68 1.168844 3 C s 206 -1.092060 9 H s
# 109 1.057245 4 Cl s 10 1.011201 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036361D+00
# MO Center= 4.8D-01, -2.6D-01, 4.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.094293 2 C s 10 -0.953402 1 C s
# 65 0.899683 3 C px 184 0.810118 7 H s
# 224 0.771066 11 H s 43 -0.709492 2 C s
# 7 -0.642283 1 C px 68 -0.643816 3 C s
# 229 -0.638847 11 H pz 217 0.633371 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089636D+00
# MO Center= 4.7D-01, -9.9D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.075946 2 C s 14 -1.252688 1 C s
# 72 -1.162873 3 C s 134 -0.923670 5 O s
# 161 -0.837374 6 O py 162 0.776424 6 O pz
# 45 0.769539 2 C py 17 -0.754941 1 C pz
# 163 -0.711048 6 O s 166 -0.703811 6 O pz
#
# Vector 222 Occ=0.000000D+00 E= 5.132923D+00
# MO Center= 5.5D-01, -9.1D-01, -8.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.156307 2 C s 196 1.133676 8 H s
# 72 1.059232 3 C s 10 -1.004747 1 C s
# 15 0.934234 1 C px 16 -0.902678 1 C py
# 44 -0.903442 2 C px 65 -0.855485 3 C px
# 161 0.859170 6 O py 46 -0.831582 2 C pz
#
# Vector 223 Occ=0.000000D+00 E= 5.189785D+00
# MO Center= -1.1D+00, -7.2D-01, -6.0D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.861988 1 C s 68 1.541723 3 C s
# 133 -1.543036 5 O pz 46 1.489567 2 C pz
# 129 1.172272 5 O pz 137 1.165881 5 O pz
# 42 -1.051701 2 C pz 10 -0.819145 1 C s
# 45 0.817873 2 C py 109 -0.797915 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.587758D+00
# MO Center= -1.1D+00, -7.3D-01, 4.0D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.522478 2 C s 131 1.547865 5 O px
# 134 -1.441265 5 O s 35 -1.284226 2 C s
# 53 -1.226132 2 C dxx 72 1.085522 3 C s
# 127 -1.055629 5 O px 36 0.952022 2 C px
# 132 0.905318 5 O py 148 0.836590 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.616982D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.036060 1 C s 39 -1.340379 2 C s
# 162 1.272229 6 O pz 161 1.061913 6 O py
# 8 0.914191 1 C py 138 -0.880565 5 O s
# 158 -0.875109 6 O pz 6 -0.806266 1 C s
# 177 0.763312 6 O dxx 57 0.753364 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.992447D+00
# MO Center= -7.2D-01, -1.0D+00, -9.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.681215 2 C s 72 -1.976087 3 C s
# 39 -1.537482 2 C s 132 -1.306488 5 O py
# 160 -1.306149 6 O px 41 -1.200541 2 C py
# 234 1.074022 12 H s 204 -1.048396 9 H s
# 151 -1.028300 5 O dyy 244 -1.012766 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.012426D+00
# MO Center= -6.4D-01, -1.1D+00, -1.0D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.099047 2 C s 160 -1.438815 6 O px
# 244 -1.335023 13 H s 234 -1.305988 12 H s
# 132 1.222448 5 O py 56 -1.003152 2 C dyy
# 177 0.975636 6 O dxx 156 0.853768 6 O px
# 14 0.808040 1 C s 151 0.791666 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.918618D+00
# MO Center= -5.7D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.806785 2 C s 14 -2.011339 1 C s
# 10 -1.292551 1 C s 146 1.296397 5 O dyz
# 172 -1.068258 6 O dxy 72 -0.925753 3 C s
# 173 0.876176 6 O dxz 152 -0.813439 5 O dyz
# 45 0.783187 2 C py 41 0.755232 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.956150D+00
# MO Center= -6.7D-01, -1.2D+00, -9.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.393695 5 O dyz 43 1.184548 2 C s
# 72 -1.139866 3 C s 39 1.103198 2 C s
# 172 1.026809 6 O dxy 152 -0.899027 5 O dyz
# 173 -0.884303 6 O dxz 10 -0.783537 1 C s
# 178 -0.651242 6 O dxy 57 0.556738 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033046D+00
# MO Center= -6.3D-01, -1.2D+00, -9.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.394341 3 C s 144 1.253004 5 O dxz
# 10 -1.213941 1 C s 150 -0.895460 5 O dxz
# 43 -0.662109 2 C s 55 -0.625239 2 C dxz
# 176 0.586417 6 O dzz 134 -0.580877 5 O s
# 172 -0.581518 6 O dxy 174 -0.573991 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.055166D+00
# MO Center= -4.8D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.161227 1 C s 144 -1.035625 5 O dxz
# 134 -1.028301 5 O s 14 0.993127 1 C s
# 42 -0.796241 2 C pz 150 0.735434 5 O dxz
# 176 0.663170 6 O dzz 174 -0.655273 6 O dyy
# 72 -0.554774 3 C s 175 -0.519784 6 O dyz
#
# Vector 232 Occ=0.000000D+00 E= 7.127512D+00
# MO Center= -1.1D+00, -9.0D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.894788 2 C s 134 1.601183 5 O s
# 143 -1.444625 5 O dxy 43 -1.262079 2 C s
# 234 -1.224531 12 H s 136 1.146335 5 O py
# 149 1.105704 5 O dxy 10 -1.023393 1 C s
# 35 -0.941760 2 C s 54 0.865090 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.174251D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.949901 6 O s 14 -1.671494 1 C s
# 43 1.477204 2 C s 173 1.181392 6 O dxz
# 144 1.121572 5 O dxz 244 -0.996204 13 H s
# 179 -0.908647 6 O dxz 164 -0.886814 6 O px
# 175 -0.888809 6 O dyz 150 -0.870665 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.271999D+00
# MO Center= 1.3D-01, -1.6D+00, -2.0D+00, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.398194 6 O s 43 -2.054081 2 C s
# 175 -1.543787 6 O dyz 181 1.424330 6 O dyz
# 6 -1.291310 1 C s 244 -1.212497 13 H s
# 14 1.123172 1 C s 166 1.120658 6 O pz
# 134 1.075841 5 O s 165 1.066409 6 O py
#
# Vector 235 Occ=0.000000D+00 E= 7.299668D+00
# MO Center= -1.2D+00, -8.6D-01, -2.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.395703 5 O s 43 -2.140865 2 C s
# 135 1.420293 5 O px 40 1.316437 2 C px
# 234 -1.303566 12 H s 35 -1.228296 2 C s
# 153 -1.104187 5 O dzz 143 1.052646 5 O dxy
# 138 1.023847 5 O s 68 -0.955290 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487176D+00
# MO Center= -1.2D+00, -9.0D-01, -3.2D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.452136 2 C s 234 -1.741807 12 H s
# 138 -1.724816 5 O s 135 -1.443718 5 O px
# 39 1.373914 2 C s 136 1.304554 5 O py
# 40 -1.122498 2 C px 151 1.080682 5 O dyy
# 145 -0.991116 5 O dyy 109 -0.981047 4 Cl s
#
# Vector 237 Occ=0.000000D+00 E= 7.496593D+00
# MO Center= -6.4D-02, -1.5D+00, -1.7D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.265267 2 C s 244 1.912530 13 H s
# 164 1.610550 6 O px 72 -1.407206 3 C s
# 14 -1.343734 1 C s 171 1.041505 6 O dxx
# 177 -1.034370 6 O dxx 10 -0.962179 1 C s
# 45 0.949809 2 C py 250 0.947778 13 H px
#
# Vector 238 Occ=0.000000D+00 E= 8.757159D+00
# MO Center= 4.8D-01, 6.6D-02, 1.2D+00, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.079931 3 C s 64 6.003928 3 C s
# 76 -3.129656 3 C dxx 79 -3.122953 3 C dyy
# 81 -3.117303 3 C dzz 82 -2.753274 3 C dxx
# 87 -2.736751 3 C dzz 85 -2.685365 3 C dyy
# 10 -2.097056 1 C s 72 1.936496 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839386D+00
# MO Center= 3.4D-01, -7.0D-01, -4.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.598324 1 C s 39 -7.562592 2 C s
# 6 3.745663 1 C s 35 -3.486594 2 C s
# 68 2.977392 3 C s 27 -2.339770 1 C dyy
# 56 2.298180 2 C dyy 18 -2.272056 1 C dxx
# 21 -2.280310 1 C dyy 24 -2.271094 1 C dxx
#
# Vector 240 Occ=0.000000D+00 E= 8.844142D+00
# MO Center= 2.8D-01, -7.5D-01, -4.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.912867 2 C s 10 4.841600 1 C s
# 6 4.248218 1 C s 43 -4.199650 2 C s
# 14 4.097769 1 C s 35 3.955895 2 C s
# 56 -2.565463 2 C dyy 58 -2.437336 2 C dzz
# 47 -2.412764 2 C dxx 52 -2.418440 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434150D+01
# MO Center= 9.1D-02, 1.9D+00, 9.2D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.351759 4 Cl s 92 4.869893 4 Cl s
# 90 -3.142702 4 Cl s 113 -2.636904 4 Cl dxx
# 116 -2.644239 4 Cl dyy 118 -2.636564 4 Cl dzz
# 119 -2.110968 4 Cl dxx 124 -2.111686 4 Cl dzz
# 122 -2.077772 4 Cl dyy 109 -1.635322 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776716D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.703066 6 O s 163 6.195432 6 O s
# 43 -5.160314 2 C s 14 4.972335 1 C s
# 174 -3.306761 6 O dyy 176 -3.304725 6 O dzz
# 171 -3.286920 6 O dxx 167 -3.115469 6 O s
# 182 -2.719497 6 O dzz 180 -2.705454 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781825D+01
# MO Center= -1.4D+00, -7.7D-01, 1.3D-02, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.623797 5 O s 134 6.569661 5 O s
# 43 5.855831 2 C s 138 -3.910513 5 O s
# 142 -3.303767 5 O dxx 147 -3.313080 5 O dzz
# 145 -3.296490 5 O dyy 14 -3.039103 1 C s
# 148 -2.795979 5 O dxx 153 -2.775688 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602178D+01
# MO Center= 9.2D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.230132 4 Cl px 94 3.204942 4 Cl px
# 100 -2.308558 4 Cl px 103 1.268283 4 Cl px
# 99 -1.160406 4 Cl pz 96 -1.151355 4 Cl pz
# 102 0.829489 4 Cl pz 106 -0.618437 4 Cl px
# 105 -0.457126 4 Cl pz 196 -0.445421 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.615280D+01
# MO Center= 9.2D-02, 1.9D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.430237 2 C s 99 -3.263652 4 Cl pz
# 96 -3.242015 4 Cl pz 102 2.354610 4 Cl pz
# 72 -2.046710 3 C s 39 -1.891258 2 C s
# 14 -1.799078 1 C s 105 -1.329780 4 Cl pz
# 97 -1.120918 4 Cl px 94 -1.113554 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717821D+01
# MO Center= 1.0D-01, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.525608 4 Cl py 98 3.515562 4 Cl py
# 101 -2.755068 4 Cl py 104 2.019490 4 Cl py
# 39 1.766193 2 C s 68 1.747469 3 C s
# 93 -1.144671 4 Cl s 70 0.901980 3 C py
# 92 0.783604 4 Cl s 134 -0.714440 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504662D+01
# MO Center= 4.2D-01, -2.6D-02, 1.1D+00, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.698356 3 C s 64 5.186483 3 C s
# 39 4.410343 2 C s 60 -4.224745 3 C s
# 43 -3.499193 2 C s 14 3.001635 1 C s
# 85 -2.874918 3 C dyy 87 -2.721351 3 C dzz
# 82 -2.704885 3 C dxx 79 -2.611986 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550772D+01
# MO Center= 5.0D-01, -6.4D-01, -7.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.359105 1 C s 39 6.776433 2 C s
# 6 4.699745 1 C s 2 -3.876701 1 C s
# 68 -3.592754 3 C s 14 3.519384 1 C s
# 43 -3.081975 2 C s 24 -2.680249 1 C dxx
# 29 -2.676456 1 C dzz 27 -2.496746 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587461D+01
# MO Center= 1.9D-01, -7.2D-01, -1.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.664049 2 C s 10 -7.026204 1 C s
# 68 -3.901277 3 C s 31 -3.756836 2 C s
# 35 3.771029 2 C s 56 -3.025948 2 C dyy
# 53 -2.895766 2 C dxx 58 -2.841710 2 C dzz
# 2 2.411837 1 C s 50 -2.328908 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731049D+01
# MO Center= 8.3D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.934857 6 O s 159 5.144262 6 O s
# 14 4.803025 1 C s 43 -4.475487 2 C s
# 155 -4.179299 6 O s 167 -3.247746 6 O s
# 154 2.607062 6 O s 180 -2.373928 6 O dyy
# 182 -2.382098 6 O dzz 177 -2.355081 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771732D+01
# MO Center= -1.3D+00, -8.3D-01, -1.3D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.479277 2 C s 134 6.478273 5 O s
# 130 5.106128 5 O s 14 -4.380717 1 C s
# 138 -4.261846 5 O s 126 -4.211407 5 O s
# 125 2.614060 5 O s 148 -2.508814 5 O dxx
# 151 -2.465192 5 O dyy 153 -2.471179 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211146D+02
# MO Center= 9.1D-02, 1.9D+00, 9.2D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766593 4 Cl s
# 88 -1.555297 4 Cl s 93 1.200718 4 Cl s
# 92 1.088740 4 Cl s 91 0.776470 4 Cl s
# 113 -0.623601 4 Cl dxx 116 -0.624999 4 Cl dyy
# 118 -0.623525 4 Cl dzz 119 -0.468989 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.03501711 y = 0.11039886 z = 0.04822656
#
# moments of inertia (a.u.)
# ------------------
# 1222.178595568248 -47.366806048563 19.498858809075
# -47.366806048563 722.232067844170 -445.733083324155
# 19.498858809075 -445.733083324155 868.447633643924
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.212195 0.426259 0.426259 -0.640324
# 1 0 1 0 0.127755 -0.330648 -0.330648 0.789050
# 1 0 0 1 0.589863 -0.349121 -0.349121 1.288106
#
# 2 2 0 0 -31.917217 -70.114341 -70.114341 108.311466
# 2 1 1 0 -1.147294 -11.712669 -11.712669 22.278043
# 2 1 0 1 2.919399 5.304581 5.304581 -7.689764
# 2 0 2 0 -36.658015 -192.850464 -192.850464 349.042913
# 2 0 1 1 -3.908086 -114.220565 -114.220565 224.533044
# 2 0 0 2 -34.611814 -164.324437 -164.324437 294.037061
#
# Line search:
# step= 1.00 grad=-5.6D-06 hess= 1.8D-06 energy= -729.302479 mode=accept
# new step= 1.00 predicted energy= -729.302479
#
# --------
# Step 8
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.66082815 -0.65443197 -1.15721270
# 2 C 6.0000 -0.03397861 -0.82612695 0.19211300
# 3 C 6.0000 0.46814389 0.10256436 1.28394895
# 4 Cl 17.0000 0.09145275 1.85424424 0.92438874
# 5 O 8.0000 -1.44932214 -0.75136483 0.03454879
# 6 O 8.0000 0.20797288 -1.62656445 -2.08499115
# 7 H 1.0000 1.73562781 -0.80403220 -1.04842682
# 8 H 1.0000 0.49524736 0.35899030 -1.53678698
# 9 H 1.0000 0.15759492 -1.84493717 0.53988207
# 10 H 1.0000 1.54591381 0.03992021 1.40188232
# 11 H 1.0000 -0.02298114 -0.10938887 2.22753396
# 12 H 1.0000 -1.68898911 0.17672972 -0.07916667
# 13 H 1.0000 -0.75512179 -1.63048498 -2.04744678
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.4833737190
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.6403238078 0.7890503396 1.2881056203
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 3328.8
# Time prior to 1st pass: 3328.8
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024794316 -1.04D+03 2.01D-06 6.52D-08 3362.3
# d= 0,ls=0.0,diis 2 -729.3024794209 1.07D-08 3.08D-06 1.76D-07 3395.8
#
#
# Total DFT energy = -729.302479420851
# One electron energy = -1616.243942951928
# Coulomb energy = 641.834656734875
# Exchange-Corr. energy = -64.376566922801
# Nuclear repulsion energy = 309.483373719003
#
# Numeric. integr. density = 57.999968231551
#
# Total iterative time = 67.0s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015594D+02
# MO Center= 9.1D-02, 1.9D+00, 9.2D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915326D+01
# MO Center= -1.4D+00, -7.5D-01, 3.5D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037259 5 O s 43 0.034720 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913390D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.037976 2 C s 163 0.034514 6 O s
# 14 0.034241 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025328D+01
# MO Center= 3.2D-01, -1.8D-01, 9.5D-01, r^2= 5.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.471923 3 C s 60 0.378479 3 C s
# 30 0.311079 2 C s 31 0.249320 2 C s
# 68 0.050849 3 C s 39 0.050384 2 C s
# 64 0.027290 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025302D+01
# MO Center= 1.2D-01, -5.4D-01, 5.2D-01, r^2= 5.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.472035 2 C s 31 0.378193 2 C s
# 59 -0.311092 3 C s 60 -0.249371 3 C s
# 39 0.073491 2 C s 68 -0.046574 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023054D+01
# MO Center= 6.6D-01, -6.5D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453003 1 C s
# 10 0.071378 1 C s 6 0.028606 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473475D+00
# MO Center= 9.2D-02, 1.9D+00, 9.2D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500755 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237707D+00
# MO Center= 9.1D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.183881 4 Cl py 98 0.320135 4 Cl py
# 94 -0.254942 4 Cl px 96 -0.234310 4 Cl pz
# 97 -0.068937 4 Cl px 99 -0.063356 4 Cl pz
# 101 0.050847 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228466D+00
# MO Center= 9.2D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.890865 4 Cl px 96 0.780432 4 Cl pz
# 95 0.346315 4 Cl py 97 0.240820 4 Cl px
# 99 0.210970 4 Cl pz 98 0.093619 4 Cl py
# 100 0.037643 4 Cl px 102 0.032967 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228037D+00
# MO Center= 9.1D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.926639 4 Cl pz 94 -0.814848 4 Cl px
# 99 0.250488 4 Cl pz 97 -0.220268 4 Cl px
# 102 0.039115 4 Cl pz 100 -0.034401 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057661D+00
# MO Center= -9.4D-01, -7.6D-01, -2.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.449139 5 O s 134 0.297082 5 O s
# 159 0.202134 6 O s 35 0.159393 2 C s
# 126 -0.152126 5 O s 163 0.131329 6 O s
# 125 -0.098689 5 O s 6 0.092102 1 C s
# 233 0.079668 12 H s 155 -0.068760 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026258D+00
# MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469879 6 O s 163 0.302478 6 O s
# 130 -0.231586 5 O s 155 -0.158006 6 O s
# 134 -0.154567 5 O s 6 0.124316 1 C s
# 154 -0.102453 6 O s 43 -0.101200 2 C s
# 243 0.083204 13 H s 126 0.078031 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.719410D-01
# MO Center= 1.9D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.555802 4 Cl s 91 -0.311336 4 Cl s
# 64 0.270725 3 C s 93 0.211128 4 Cl s
# 90 -0.172575 4 Cl s 130 -0.101555 5 O s
# 60 -0.094953 3 C s 109 0.095087 4 Cl s
# 35 0.087831 2 C s 89 0.084525 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.753072D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.344172 4 Cl s 35 -0.306443 2 C s
# 6 -0.210117 1 C s 91 -0.191478 4 Cl s
# 64 -0.168501 3 C s 43 0.146633 2 C s
# 93 0.144211 4 Cl s 130 0.136048 5 O s
# 159 0.110909 6 O s 31 0.108376 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.937305D-01
# MO Center= 4.4D-01, -2.6D-01, -8.4D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318928 1 C s 64 -0.291022 3 C s
# 92 0.231540 4 Cl s 91 -0.130115 4 Cl s
# 159 -0.127938 6 O s 93 0.121112 4 Cl s
# 68 -0.112799 3 C s 2 -0.110253 1 C s
# 38 -0.109636 2 C pz 60 0.099648 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.281851D-01
# MO Center= -1.6D-01, -5.1D-01, 2.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252247 2 C s 64 -0.207680 3 C s
# 43 -0.181718 2 C s 6 -0.167652 1 C s
# 92 0.158668 4 Cl s 131 0.140935 5 O px
# 132 -0.128040 5 O py 234 -0.101929 12 H s
# 93 0.099256 4 Cl s 127 0.095764 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.411313D-01
# MO Center= -3.0D-02, -8.7D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.207031 6 O px 156 0.143183 6 O px
# 43 0.136639 2 C s 164 0.133708 6 O px
# 244 -0.129917 13 H s 132 -0.121401 5 O py
# 8 -0.113979 1 C py 9 -0.113860 1 C pz
# 37 -0.111394 2 C py 67 0.107061 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.106407D-01
# MO Center= -1.3D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.171317 5 O px 36 0.158446 2 C px
# 135 -0.131761 5 O px 127 -0.116389 5 O px
# 8 -0.110451 1 C py 132 0.110701 5 O py
# 32 0.108306 2 C px 234 0.108684 12 H s
# 194 -0.107455 8 H s 204 0.099814 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.016621D-01
# MO Center= 1.3D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.202869 3 C px 214 0.161777 10 H s
# 61 0.144119 3 C px 38 -0.126664 2 C pz
# 69 0.123551 3 C px 134 0.121368 5 O s
# 14 -0.119705 1 C s 213 0.120120 10 H s
# 132 -0.118859 5 O py 37 -0.113214 2 C py
#
# Vector 20 Occ=2.000000D+00 E=-4.626016D-01
# MO Center= 2.2D-01, -4.3D-01, -4.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.151448 1 C py 104 0.148811 4 Cl py
# 160 -0.134673 6 O px 162 -0.120998 6 O pz
# 7 0.118513 1 C px 194 0.105876 8 H s
# 4 0.104635 1 C py 38 0.097597 2 C pz
# 95 -0.096449 4 Cl py 184 0.096251 7 H s
#
# Vector 21 Occ=2.000000D+00 E=-4.595796D-01
# MO Center= 1.5D-01, -3.6D-01, 3.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.168041 3 C pz 224 0.155520 11 H s
# 65 -0.119974 3 C px 223 0.117480 11 H s
# 63 0.116888 3 C pz 71 0.116084 3 C pz
# 162 0.115019 6 O pz 7 -0.108885 1 C px
# 166 0.096264 6 O pz 38 -0.094726 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.360444D-01
# MO Center= 5.4D-01, -2.0D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.222482 4 Cl py 161 0.171311 6 O py
# 7 -0.156376 1 C px 184 -0.148029 7 H s
# 95 -0.145263 4 Cl py 66 -0.134706 3 C py
# 165 0.135208 6 O py 9 -0.133709 1 C pz
# 93 0.126149 4 Cl s 157 0.116269 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042337D-01
# MO Center= -1.8D-01, -1.1D-01, 2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.272035 4 Cl py 131 0.191330 5 O px
# 95 -0.176588 4 Cl py 135 0.157146 5 O px
# 101 0.131829 4 Cl py 127 0.130116 5 O px
# 107 0.127430 4 Cl py 93 0.117485 4 Cl s
# 161 -0.112786 6 O py 66 -0.105846 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.671328D-01
# MO Center= -3.0D-01, -6.8D-01, -1.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.259367 2 C s 72 -0.203878 3 C s
# 132 0.185709 5 O py 162 -0.164370 6 O pz
# 204 0.162718 9 H s 37 -0.160128 2 C py
# 136 0.149361 5 O py 134 -0.147435 5 O s
# 166 -0.145678 6 O pz 128 0.130516 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.539805D-01
# MO Center= -1.5D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.183939 6 O px 163 -0.184358 6 O s
# 133 0.173237 5 O pz 137 0.158139 5 O pz
# 162 0.157857 6 O pz 164 -0.140873 6 O px
# 166 0.135309 6 O pz 132 0.130737 5 O py
# 159 -0.130370 6 O s 156 -0.129386 6 O px
#
# Vector 26 Occ=2.000000D+00 E=-3.280364D-01
# MO Center= -4.0D-02, 1.2D+00, 6.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.405049 2 C s 105 0.406515 4 Cl pz
# 108 0.282505 4 Cl pz 96 -0.253155 4 Cl pz
# 103 0.226592 4 Cl px 102 0.191656 4 Cl pz
# 72 -0.183058 3 C s 106 0.159345 4 Cl px
# 104 0.155150 4 Cl py 14 -0.140843 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.209865D-01
# MO Center= 1.2D-01, 1.3D+00, 6.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.418624 4 Cl px 106 0.289662 4 Cl px
# 105 -0.282453 4 Cl pz 94 -0.260005 4 Cl px
# 100 0.197174 4 Cl px 108 -0.197843 4 Cl pz
# 96 0.175913 4 Cl pz 102 -0.133622 4 Cl pz
# 196 0.114612 8 H s 43 -0.103598 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.147065D-01
# MO Center= -4.8D-01, -4.1D-01, -2.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.301008 5 O pz 137 0.291132 5 O pz
# 103 -0.211925 4 Cl px 129 0.208281 5 O pz
# 72 0.197502 3 C s 43 -0.158641 2 C s
# 161 -0.156481 6 O py 106 -0.149603 4 Cl px
# 165 -0.135561 6 O py 94 0.131057 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.805731D-01
# MO Center= 6.3D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.280463 2 C s 162 0.249582 6 O pz
# 166 0.244942 6 O pz 161 -0.224690 6 O py
# 165 -0.210271 6 O py 14 -0.203480 1 C s
# 158 0.172833 6 O pz 105 0.160783 4 Cl pz
# 157 -0.154799 6 O py 137 -0.142108 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.870953D-02
# MO Center= 2.1D-01, 7.0D-01, 9.5D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.738804 3 C s 109 -2.202894 4 Cl s
# 43 -1.188781 2 C s 74 1.105850 3 C py
# 111 0.880667 4 Cl py 216 -0.764317 10 H s
# 196 0.626855 8 H s 68 0.552751 3 C s
# 45 -0.521101 2 C py 236 0.475111 12 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.582935D-02
# MO Center= 3.1D-01, -2.3D-01, 7.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.293761 1 C s 72 3.252920 3 C s
# 43 -1.510431 2 C s 226 -1.196855 11 H s
# 206 -0.949474 9 H s 216 -0.935300 10 H s
# 45 -0.802595 2 C py 196 -0.692628 8 H s
# 186 -0.544110 7 H s 236 -0.486338 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 6.887071D-03
# MO Center= -3.9D-01, -2.6D-02, -5.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.589666 10 H s 72 1.242502 3 C s
# 109 -1.100269 4 Cl s 73 -1.042403 3 C px
# 246 -0.980623 13 H s 46 -0.958259 2 C pz
# 236 -0.884968 12 H s 111 0.625784 4 Cl py
# 186 0.612299 7 H s 196 -0.576397 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.151141D-02
# MO Center= 4.2D-01, -5.5D-01, 4.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.835737 1 C s 226 2.594893 11 H s
# 43 -2.332197 2 C s 186 -1.814571 7 H s
# 72 -1.360171 3 C s 45 -1.136063 2 C py
# 206 -1.140222 9 H s 73 1.082206 3 C px
# 236 0.812876 12 H s 216 -0.806822 10 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.338094D-02
# MO Center= 4.3D-01, -1.2D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.867492 9 H s 45 2.265358 2 C py
# 43 -2.071028 2 C s 216 -1.323832 10 H s
# 186 -1.036942 7 H s 196 -0.992421 8 H s
# 14 0.904757 1 C s 205 0.761771 9 H s
# 73 0.750128 3 C px 226 0.681617 11 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.523813D-02
# MO Center= 2.6D-01, 5.2D-01, -2.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.464616 1 C s 43 -7.881567 2 C s
# 196 -4.070594 8 H s 226 -3.419723 11 H s
# 216 3.001250 10 H s 45 -1.948204 2 C py
# 72 1.916321 3 C s 73 -1.856933 3 C px
# 236 1.607598 12 H s 15 -1.365583 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.781622D-02
# MO Center= 6.4D-01, -3.6D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.344181 2 C s 72 -11.588920 3 C s
# 216 3.234191 10 H s 186 -2.860451 7 H s
# 75 2.610494 3 C pz 45 2.149236 2 C py
# 246 1.731425 13 H s 15 1.588981 1 C px
# 109 1.326858 4 Cl s 236 -1.260638 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.768437D-02
# MO Center= 7.9D-01, -1.5D-01, -3.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.973130 9 H s 186 3.897719 7 H s
# 196 -3.467924 8 H s 43 3.242618 2 C s
# 226 3.180508 11 H s 45 -2.779773 2 C py
# 14 -2.297050 1 C s 75 -1.565858 3 C pz
# 16 1.430909 1 C py 17 -1.349226 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.368800D-02
# MO Center= 5.2D-01, -3.2D-01, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.291609 3 C s 43 -8.706826 2 C s
# 44 -2.711760 2 C px 75 -2.511446 3 C pz
# 186 -2.353443 7 H s 15 2.070854 1 C px
# 109 -1.928564 4 Cl s 45 -1.868428 2 C py
# 196 1.730772 8 H s 73 -1.480468 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.091037D-02
# MO Center= 2.0D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.654304 3 C s 109 -4.406630 4 Cl s
# 43 -3.174792 2 C s 111 2.400854 4 Cl py
# 74 2.265370 3 C py 73 -1.442394 3 C px
# 226 -1.420858 11 H s 44 1.376605 2 C px
# 196 -1.336076 8 H s 206 1.186817 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.047586D-02
# MO Center= 2.5D-01, -3.1D-01, 4.7D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.817366 2 C s 14 -8.740742 1 C s
# 72 -7.108493 3 C s 45 5.226116 2 C py
# 206 3.543020 9 H s 75 2.693546 3 C pz
# 138 -2.592793 5 O s 17 -2.573334 1 C pz
# 73 2.244406 3 C px 15 2.015435 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.029967D-02
# MO Center= -1.2D-01, 3.5D-01, -1.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.551482 1 C s 43 -4.650968 2 C s
# 15 -3.565308 1 C px 17 3.346952 1 C pz
# 46 2.395515 2 C pz 167 -2.347932 6 O s
# 206 -1.890372 9 H s 72 -1.857112 3 C s
# 138 -1.656414 5 O s 45 -1.581723 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 9.549346D-02
# MO Center= -1.5D-01, -4.4D-01, -5.2D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.725071 2 C s 14 -8.963047 1 C s
# 72 -8.267200 3 C s 75 4.313094 3 C pz
# 16 2.851110 1 C py 167 2.402909 6 O s
# 186 2.336681 7 H s 216 -2.278194 10 H s
# 44 2.087863 2 C px 246 2.037755 13 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.001093D-01
# MO Center= 2.9D-01, -3.3D-01, 4.6D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.440588 7 H s 14 4.383323 1 C s
# 206 -4.344730 9 H s 43 3.627043 2 C s
# 216 -3.010746 10 H s 72 -2.840903 3 C s
# 109 2.600395 4 Cl s 75 2.582391 3 C pz
# 15 -2.352485 1 C px 17 2.306859 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089347D-01
# MO Center= 9.2D-01, -2.9D-01, 7.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.063322 3 C s 43 4.573567 2 C s
# 206 -3.508638 9 H s 45 -3.275693 2 C py
# 186 -2.913495 7 H s 15 2.690358 1 C px
# 14 -2.153878 1 C s 226 -2.152552 11 H s
# 216 -2.093287 10 H s 73 1.539782 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.120466D-01
# MO Center= -6.9D-01, 1.1D+00, 2.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.938249 3 C s 43 7.439183 2 C s
# 44 2.888099 2 C px 236 2.737416 12 H s
# 14 -2.438918 1 C s 110 1.836617 4 Cl px
# 206 -1.699833 9 H s 112 1.584345 4 Cl pz
# 109 1.209291 4 Cl s 73 -0.858829 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164300D-01
# MO Center= 7.6D-01, 2.0D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.857608 3 C s 43 -7.276003 2 C s
# 14 3.657545 1 C s 16 -3.569718 1 C py
# 216 -2.947885 10 H s 196 2.913607 8 H s
# 109 -2.741491 4 Cl s 186 -2.682055 7 H s
# 236 1.712069 12 H s 206 -1.609040 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.196267D-01
# MO Center= 3.0D-02, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.707535 2 C s 72 -17.547515 3 C s
# 46 9.555924 2 C pz 45 7.223784 2 C py
# 74 5.373085 3 C py 73 5.213383 3 C px
# 216 -3.987000 10 H s 14 -3.528878 1 C s
# 109 -2.361735 4 Cl s 186 2.233038 7 H s
#
# Vector 48 Occ=0.000000D+00 E= 1.262624D-01
# MO Center= 1.0D+00, -3.8D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.136834 3 C s 73 -5.591359 3 C px
# 226 -5.607428 11 H s 14 -5.300113 1 C s
# 216 4.920475 10 H s 186 4.233735 7 H s
# 45 -4.066353 2 C py 206 -3.639566 9 H s
# 43 3.382744 2 C s 44 3.100671 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.280944D-01
# MO Center= 2.0D-01, 1.2D-01, 1.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 4.672844 9 H s 196 -4.532065 8 H s
# 45 4.409857 2 C py 46 -4.341227 2 C pz
# 226 -3.556600 11 H s 74 -3.492726 3 C py
# 109 3.460394 4 Cl s 73 -3.308601 3 C px
# 186 -3.001016 7 H s 17 -2.949190 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.383903D-01
# MO Center= 2.4D-02, 5.2D-01, -8.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.994836 1 C s 43 -23.178517 2 C s
# 46 9.863176 2 C pz 196 -8.453181 8 H s
# 15 -5.317868 1 C px 45 -3.575184 2 C py
# 74 3.199305 3 C py 167 -3.069675 6 O s
# 17 2.373300 1 C pz 236 2.297637 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441456D-01
# MO Center= 4.0D-01, -7.5D-01, 8.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.519745 2 C s 72 -31.902848 3 C s
# 206 -7.527840 9 H s 109 7.456613 4 Cl s
# 14 -4.979910 1 C s 226 4.649048 11 H s
# 44 4.385573 2 C px 196 -3.721243 8 H s
# 46 3.464580 2 C pz 17 -3.078079 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.497363D-01
# MO Center= 8.1D-01, -6.3D-01, 3.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.937617 3 C s 14 -15.943340 1 C s
# 45 -7.624961 2 C py 186 7.590307 7 H s
# 43 -7.097823 2 C s 46 -6.774406 2 C pz
# 75 -6.800589 3 C pz 17 -5.963652 1 C pz
# 226 5.932053 11 H s 216 -5.879930 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.649218D-01
# MO Center= 1.1D-01, -3.8D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.730735 2 C s 14 18.530783 1 C s
# 72 -8.213865 3 C s 46 7.559251 2 C pz
# 109 7.188184 4 Cl s 17 5.309214 1 C pz
# 138 4.144595 5 O s 45 -3.901360 2 C py
# 75 3.348719 3 C pz 226 -2.880880 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.742137D-01
# MO Center= 2.9D-01, -1.1D-01, -2.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.290386 2 C s 14 -20.556634 1 C s
# 72 -12.610524 3 C s 44 6.173695 2 C px
# 75 5.669091 3 C pz 74 5.464602 3 C py
# 17 -4.768565 1 C pz 196 -4.559236 8 H s
# 109 -4.415943 4 Cl s 45 3.610276 2 C py
#
# Vector 55 Occ=0.000000D+00 E= 1.772095D-01
# MO Center= 5.0D-01, -1.7D-01, 3.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.705969 2 C s 109 -14.973977 4 Cl s
# 14 -13.285668 1 C s 74 8.111014 3 C py
# 44 7.132271 2 C px 72 5.916952 3 C s
# 17 -5.173674 1 C pz 196 -4.972386 8 H s
# 111 4.602003 4 Cl py 16 4.349539 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.842118D-01
# MO Center= 2.3D-02, -9.6D-01, -9.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.454967 2 C s 14 -17.344158 1 C s
# 72 -13.683362 3 C s 45 8.329190 2 C py
# 15 5.087512 1 C px 186 -4.989518 7 H s
# 17 -4.100430 1 C pz 206 3.648656 9 H s
# 196 3.581537 8 H s 16 -2.587197 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.013408D-01
# MO Center= -1.4D-01, -4.4D-01, -3.7D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.622636 2 C s 72 -17.517545 3 C s
# 14 -5.432740 1 C s 73 4.669639 3 C px
# 46 4.601498 2 C pz 75 4.278445 3 C pz
# 45 3.885200 2 C py 216 -3.271461 10 H s
# 74 3.122839 3 C py 196 2.942346 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.177964D-01
# MO Center= 1.7D-01, -4.8D-01, -2.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.082537 2 C s 72 -19.587817 3 C s
# 74 7.406504 3 C py 109 -6.720948 4 Cl s
# 45 6.435330 2 C py 46 4.734241 2 C pz
# 75 4.669829 3 C pz 44 3.737883 2 C px
# 10 3.505012 1 C s 14 -3.031304 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.244507D-01
# MO Center= -3.5D-01, -2.7D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.524194 2 C s 14 -23.093071 1 C s
# 72 -18.304228 3 C s 109 6.822079 4 Cl s
# 39 -5.468843 2 C s 46 -5.249956 2 C pz
# 45 4.715334 2 C py 17 -4.425397 1 C pz
# 15 3.813967 1 C px 235 -3.308573 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.290219D-01
# MO Center= -2.1D-01, -6.8D-01, -5.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.414695 1 C s 43 -18.793951 2 C s
# 46 8.195962 2 C pz 17 5.744040 1 C pz
# 72 -5.424242 3 C s 109 -4.173661 4 Cl s
# 45 2.916046 2 C py 93 2.504418 4 Cl s
# 74 2.389225 3 C py 75 2.394185 3 C pz
#
# Vector 61 Occ=0.000000D+00 E= 2.385237D-01
# MO Center= 5.8D-02, -7.3D-01, -6.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.840163 3 C s 43 15.737823 2 C s
# 14 -9.223508 1 C s 46 5.854192 2 C pz
# 10 -5.811063 1 C s 73 5.615139 3 C px
# 226 4.679275 11 H s 39 4.488111 2 C s
# 109 3.213109 4 Cl s 74 3.086177 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.488967D-01
# MO Center= 2.0D-01, -3.0D-01, -2.6D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.746627 1 C s 43 -23.682694 2 C s
# 72 9.064102 3 C s 68 6.079372 3 C s
# 45 -5.538895 2 C py 17 4.274856 1 C pz
# 39 -4.160499 2 C s 15 -3.736255 1 C px
# 46 3.300605 2 C pz 109 3.229380 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 2.558976D-01
# MO Center= -1.9D-01, -7.1D-01, -7.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 24.746415 3 C s 43 -17.395384 2 C s
# 109 -6.956723 4 Cl s 75 -5.625922 3 C pz
# 45 -4.772772 2 C py 44 -3.258857 2 C px
# 215 -2.193968 10 H s 195 2.122316 8 H s
# 138 2.068834 5 O s 15 2.016482 1 C px
#
# Vector 64 Occ=0.000000D+00 E= 2.674791D-01
# MO Center= 5.4D-02, -9.3D-01, 4.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.171202 3 C s 14 -17.896849 1 C s
# 109 -7.952054 4 Cl s 46 -7.280234 2 C pz
# 206 7.032500 9 H s 45 6.414009 2 C py
# 43 -4.583477 2 C s 205 4.278087 9 H s
# 75 -4.108998 3 C pz 216 -4.129012 10 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.697092D-01
# MO Center= -5.5D-02, -3.1D-01, -8.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 27.695463 3 C s 14 -23.662171 1 C s
# 109 -8.334628 4 Cl s 46 -6.005844 2 C pz
# 75 -5.052217 3 C pz 17 -4.970853 1 C pz
# 195 4.325458 8 H s 215 -2.853876 10 H s
# 196 2.828002 8 H s 10 -2.711581 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.911693D-01
# MO Center= 2.2D-01, -7.5D-01, -6.4D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.345053 3 C s 43 -25.463695 2 C s
# 109 -13.740711 4 Cl s 45 -5.845828 2 C py
# 15 -5.073388 1 C px 73 -4.711250 3 C px
# 75 -4.614368 3 C pz 225 -3.720494 11 H s
# 186 3.642949 7 H s 74 3.536113 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014808D-01
# MO Center= 2.5D-01, -1.2D+00, -1.6D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.058423 2 C s 14 -12.671536 1 C s
# 72 -8.838157 3 C s 17 -7.636935 1 C pz
# 44 6.769584 2 C px 196 -5.333149 8 H s
# 74 5.229463 3 C py 186 4.782717 7 H s
# 46 4.163445 2 C pz 15 -3.859615 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154356D-01
# MO Center= 1.4D-02, -7.6D-01, -2.9D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.074819 3 C s 109 -11.205160 4 Cl s
# 43 9.770706 2 C s 45 6.450757 2 C py
# 46 -5.340662 2 C pz 14 -5.236878 1 C s
# 206 4.516553 9 H s 215 -3.641618 10 H s
# 44 3.484866 2 C px 185 -3.389302 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.470085D-01
# MO Center= -2.6D-01, -1.6D+00, -4.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.691591 1 C s 43 -18.740306 2 C s
# 45 9.583947 2 C py 46 8.002066 2 C pz
# 206 7.206756 9 H s 186 -4.715944 7 H s
# 140 -4.658269 5 O py 72 -4.612511 3 C s
# 235 4.324210 12 H s 16 -4.086385 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.488814D-01
# MO Center= -4.0D-01, -9.4D-01, -1.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.605262 2 C s 138 -9.477750 5 O s
# 186 -5.558416 7 H s 109 -4.674677 4 Cl s
# 167 -4.640646 6 O s 15 4.453792 1 C px
# 16 -4.106668 1 C py 39 4.025243 2 C s
# 72 3.953069 3 C s 45 3.841085 2 C py
#
# Vector 71 Occ=0.000000D+00 E= 3.537242D-01
# MO Center= -4.7D-01, -8.6D-01, -1.0D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.444497 2 C s 72 -12.316691 3 C s
# 167 11.690697 6 O s 14 -7.434008 1 C s
# 245 -6.855230 13 H s 46 5.048259 2 C pz
# 15 4.995318 1 C px 138 4.736924 5 O s
# 45 4.518937 2 C py 235 -4.266594 12 H s
#
# Vector 72 Occ=0.000000D+00 E= 3.729409D-01
# MO Center= -9.2D-02, -4.2D-01, -2.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.367105 2 C s 14 -20.162540 1 C s
# 138 -11.947058 5 O s 45 8.671585 2 C py
# 167 6.849428 6 O s 109 -5.001694 4 Cl s
# 72 -4.928095 3 C s 206 4.909901 9 H s
# 73 -4.467720 3 C px 235 4.286645 12 H s
#
# Vector 73 Occ=0.000000D+00 E= 3.821907D-01
# MO Center= 1.7D-01, 1.2D+00, 5.4D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.129183 3 C s 39 -8.971909 2 C s
# 14 -7.701363 1 C s 46 -4.789378 2 C pz
# 43 3.636361 2 C s 44 -2.778813 2 C px
# 35 2.663391 2 C s 45 2.435071 2 C py
# 196 2.443170 8 H s 109 -2.417071 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.973096D-01
# MO Center= 5.5D-02, 4.7D-01, -5.1D-03, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.101404 1 C s 138 -5.911351 5 O s
# 39 5.202638 2 C s 72 5.166185 3 C s
# 109 -4.346643 4 Cl s 196 -3.688767 8 H s
# 15 -3.350929 1 C px 68 -3.021920 3 C s
# 46 2.801306 2 C pz 195 -2.485226 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081040D-01
# MO Center= 1.2D-01, 6.7D-01, 4.2D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.020466 1 C s 43 -10.754344 2 C s
# 45 -8.759074 2 C py 196 -5.745538 8 H s
# 73 -5.147494 3 C px 206 -4.957084 9 H s
# 15 -4.666290 1 C px 39 4.657178 2 C s
# 10 4.200581 1 C s 16 4.090496 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.256576D-01
# MO Center= 1.1D-01, 5.9D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.608986 2 C s 109 -7.416490 4 Cl s
# 72 5.384550 3 C s 14 -4.788280 1 C s
# 68 4.308149 3 C s 138 -3.554741 5 O s
# 74 3.287801 3 C py 45 2.997776 2 C py
# 215 -2.755533 10 H s 206 2.032709 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.375915D-01
# MO Center= 1.6D-01, 5.6D-01, 5.6D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.359560 2 C s 68 -6.779684 3 C s
# 43 -6.014122 2 C s 10 -4.379818 1 C s
# 72 4.297833 3 C s 75 -2.903095 3 C pz
# 235 -2.896487 12 H s 46 -2.805408 2 C pz
# 138 2.553834 5 O s 74 -2.267950 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.528664D-01
# MO Center= 2.0D-01, 1.0D+00, 7.6D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.532392 1 C s 72 -10.719480 3 C s
# 43 -9.339636 2 C s 109 8.047094 4 Cl s
# 68 -4.745700 3 C s 45 -3.186836 2 C py
# 10 2.754141 1 C s 138 2.710319 5 O s
# 167 -2.721331 6 O s 46 2.503383 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.630464D-01
# MO Center= -1.3D-01, 8.2D-01, -1.3D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.282661 3 C s 68 5.959915 3 C s
# 43 -5.063669 2 C s 39 -4.359989 2 C s
# 138 3.679002 5 O s 235 -3.413716 12 H s
# 109 -2.659206 4 Cl s 185 1.618729 7 H s
# 64 -1.608370 3 C s 108 -1.561749 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.659354D-01
# MO Center= -1.2D-01, 1.2D+00, 8.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.088538 2 C s 72 -8.380797 3 C s
# 68 -3.558366 3 C s 39 -3.143485 2 C s
# 14 -3.064377 1 C s 75 3.056382 3 C pz
# 10 2.740384 1 C s 226 -2.588468 11 H s
# 216 2.569479 10 H s 73 -2.511720 3 C px
#
# Vector 81 Occ=0.000000D+00 E= 4.750604D-01
# MO Center= 2.9D-01, -5.0D-01, -2.3D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.477752 1 C s 43 -13.888183 2 C s
# 10 12.400204 1 C s 167 -8.001496 6 O s
# 39 -5.447083 2 C s 196 -4.442069 8 H s
# 68 -4.361171 3 C s 6 -3.710375 1 C s
# 45 -3.288660 2 C py 195 -2.982297 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.976775D-01
# MO Center= 5.0D-01, 5.6D-01, 4.6D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.277961 2 C s 72 -13.016281 3 C s
# 14 -11.996307 1 C s 68 -6.303831 3 C s
# 109 4.688286 4 Cl s 10 -3.903422 1 C s
# 17 -3.901633 1 C pz 45 3.803712 2 C py
# 226 3.593419 11 H s 73 3.362346 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.085545D-01
# MO Center= 4.4D-01, -3.8D-01, 3.8D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.494892 3 C s 43 -18.418780 2 C s
# 39 5.279774 2 C s 68 -4.731512 3 C s
# 45 -4.490666 2 C py 46 -3.067946 2 C pz
# 42 2.759265 2 C pz 14 2.689913 1 C s
# 11 -2.256524 1 C px 109 -2.241839 4 Cl s
#
# Vector 84 Occ=0.000000D+00 E= 5.214284D-01
# MO Center= 6.2D-01, -1.6D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.567521 2 C s 14 -17.051432 1 C s
# 72 -13.990452 3 C s 10 -12.281672 1 C s
# 68 -6.145675 3 C s 45 5.470334 2 C py
# 39 4.416950 2 C s 74 3.563754 3 C py
# 167 3.574320 6 O s 6 3.490225 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 5.258477D-01
# MO Center= -4.4D-02, -3.2D-01, 4.0D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.114731 1 C s 43 -6.735684 2 C s
# 72 6.492236 3 C s 235 4.202308 12 H s
# 14 3.991816 1 C s 138 -3.789233 5 O s
# 225 3.042548 11 H s 45 -2.852114 2 C py
# 109 -2.358506 4 Cl s 93 2.253826 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.390415D-01
# MO Center= 3.5D-01, -3.9D-01, -1.8D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.080013 1 C s 93 4.007914 4 Cl s
# 68 3.812007 3 C s 245 -3.774331 13 H s
# 39 3.335514 2 C s 72 -2.980342 3 C s
# 216 2.940082 10 H s 10 -2.763489 1 C s
# 43 -2.162237 2 C s 185 1.941566 7 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.472536D-01
# MO Center= 2.5D-01, -2.4D-01, -4.1D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.537261 2 C s 72 -12.807697 3 C s
# 14 -11.706894 1 C s 39 7.812599 2 C s
# 45 5.941686 2 C py 109 -3.978585 4 Cl s
# 68 -3.593822 3 C s 138 -2.903278 5 O s
# 15 2.812066 1 C px 74 2.790897 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.539718D-01
# MO Center= 8.9D-02, -3.8D-01, 2.0D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.557641 2 C s 14 -9.474183 1 C s
# 39 -7.958458 2 C s 109 -7.023654 4 Cl s
# 10 6.781850 1 C s 45 4.245450 2 C py
# 138 -4.154049 5 O s 42 3.393146 2 C pz
# 235 3.018905 12 H s 68 2.936162 3 C s
#
# Vector 89 Occ=0.000000D+00 E= 5.767252D-01
# MO Center= 8.6D-02, 5.7D-02, 2.2D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.449257 3 C s 68 10.230064 3 C s
# 109 -8.336797 4 Cl s 10 -7.343463 1 C s
# 43 -6.305550 2 C s 225 -4.158363 11 H s
# 215 -3.937151 10 H s 235 3.778083 12 H s
# 45 -3.605518 2 C py 75 -3.417411 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.817435D-01
# MO Center= 4.8D-01, -4.0D-01, -3.1D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -9.925874 3 C s 43 9.839868 2 C s
# 39 -6.627759 2 C s 14 -6.365396 1 C s
# 13 4.418098 1 C pz 45 3.488289 2 C py
# 93 3.370441 4 Cl s 15 3.039603 1 C px
# 40 -2.798538 2 C px 225 2.533370 11 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.917837D-01
# MO Center= 6.8D-02, -2.8D-01, 6.1D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.918876 3 C s 43 10.178741 2 C s
# 14 -9.920515 1 C s 68 8.780257 3 C s
# 45 7.745596 2 C py 39 -7.032505 2 C s
# 93 -5.621099 4 Cl s 215 -5.295893 10 H s
# 46 -4.880531 2 C pz 109 -4.114016 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.026555D-01
# MO Center= 5.3D-01, -6.4D-01, 4.4D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.093621 1 C s 10 11.589881 1 C s
# 43 -6.689644 2 C s 39 -4.798844 2 C s
# 72 4.741436 3 C s 185 -4.035289 7 H s
# 225 -3.905273 11 H s 138 -3.632731 5 O s
# 245 -3.265852 13 H s 6 -2.764167 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.186077D-01
# MO Center= 4.6D-02, -4.3D-01, 1.3D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.952143 2 C s 72 -11.763816 3 C s
# 39 10.713537 2 C s 14 -10.135263 1 C s
# 205 -6.327976 9 H s 93 -4.049012 4 Cl s
# 206 -3.994809 9 H s 109 3.857336 4 Cl s
# 10 -3.414766 1 C s 235 -3.169545 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.275689D-01
# MO Center= 3.5D-01, -1.1D-01, -1.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.923771 1 C s 43 -10.214093 2 C s
# 68 6.982840 3 C s 46 6.034884 2 C pz
# 93 5.191386 4 Cl s 72 -4.248961 3 C s
# 17 4.156216 1 C pz 109 -3.843085 4 Cl s
# 42 -3.671562 2 C pz 74 3.192984 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.463452D-01
# MO Center= 3.1D-01, -5.6D-01, -3.1D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.886806 3 C s 43 17.540616 2 C s
# 109 6.245160 4 Cl s 14 -5.009834 1 C s
# 215 3.750843 10 H s 75 3.640295 3 C pz
# 44 3.327356 2 C px 138 -2.993495 5 O s
# 39 -2.930594 2 C s 11 -2.898313 1 C px
#
# Vector 96 Occ=0.000000D+00 E= 6.516316D-01
# MO Center= 2.1D-01, 5.7D-02, -3.2D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.926672 1 C s 39 5.559788 2 C s
# 10 4.806104 1 C s 195 -4.698815 8 H s
# 167 -4.435177 6 O s 43 2.972282 2 C s
# 205 -2.803179 9 H s 109 -2.659622 4 Cl s
# 68 -2.573183 3 C s 93 2.400592 4 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 6.739137D-01
# MO Center= 1.9D-01, -2.7D-02, 1.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.742579 1 C s 39 13.941725 2 C s
# 43 -12.693567 2 C s 72 -10.792883 3 C s
# 109 8.657902 4 Cl s 93 -4.684637 4 Cl s
# 17 4.191217 1 C pz 74 -3.979903 3 C py
# 44 -3.543418 2 C px 138 -3.378738 5 O s
#
# Vector 98 Occ=0.000000D+00 E= 6.894912D-01
# MO Center= 4.3D-02, -5.4D-01, -3.7D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.753138 1 C s 167 -9.215750 6 O s
# 68 7.163151 3 C s 138 -6.641482 5 O s
# 43 4.221755 2 C s 6 -4.017848 1 C s
# 72 4.005978 3 C s 40 -3.927058 2 C px
# 245 3.830178 13 H s 45 -3.386142 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.033268D-01
# MO Center= 1.3D-02, -3.7D-01, 6.5D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.082386 3 C s 43 -18.056551 2 C s
# 39 16.433205 2 C s 68 -9.178443 3 C s
# 138 -4.823817 5 O s 46 -4.530705 2 C pz
# 109 -4.548685 4 Cl s 35 -4.390090 2 C s
# 75 -3.953002 3 C pz 14 -3.820794 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 7.275038D-01
# MO Center= -6.8D-02, -7.3D-01, -6.6D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.168326 2 C s 14 -7.808274 1 C s
# 10 6.444373 1 C s 72 -5.578481 3 C s
# 39 -3.209534 2 C s 45 2.767081 2 C py
# 17 -2.699489 1 C pz 46 -2.288555 2 C pz
# 235 -2.261289 12 H s 163 -2.242568 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.478651D-01
# MO Center= -3.1D-03, 9.8D-02, 6.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.279627 2 C s 43 -7.063963 2 C s
# 138 -6.825095 5 O s 14 6.568452 1 C s
# 10 4.483971 1 C s 72 4.387894 3 C s
# 167 -4.094567 6 O s 68 3.021048 3 C s
# 235 2.984288 12 H s 69 -2.490075 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.142459D-01
# MO Center= -3.8D-01, -1.5D-01, 1.1D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -10.726635 2 C s 10 10.201468 1 C s
# 68 6.139982 3 C s 14 5.662221 1 C s
# 72 -4.544150 3 C s 43 -4.497171 2 C s
# 6 -2.915719 1 C s 167 -2.886511 6 O s
# 109 2.137814 4 Cl s 35 2.094435 2 C s
#
# Vector 103 Occ=0.000000D+00 E= 8.389700D-01
# MO Center= -1.8D-04, 4.2D-01, 4.4D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.642107 3 C s 93 7.006524 4 Cl s
# 43 -6.710643 2 C s 68 -4.308116 3 C s
# 138 4.322410 5 O s 45 -3.705615 2 C py
# 41 -2.728309 2 C py 92 -2.705960 4 Cl s
# 167 -2.385154 6 O s 40 2.337553 2 C px
#
# Vector 104 Occ=0.000000D+00 E= 8.512520D-01
# MO Center= 3.0D-01, -2.7D-01, -2.3D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.208477 2 C s 10 -10.096657 1 C s
# 93 -5.484785 4 Cl s 72 -3.484771 3 C s
# 35 -3.241075 2 C s 68 2.925921 3 C s
# 13 -2.464610 1 C pz 6 2.439595 1 C s
# 92 2.048320 4 Cl s 43 1.917423 2 C s
#
# Vector 105 Occ=0.000000D+00 E= 8.591916D-01
# MO Center= -8.3D-03, 1.2D-01, 2.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.821867 3 C s 39 -7.132818 2 C s
# 14 4.306880 1 C s 45 -3.985643 2 C py
# 43 -3.902758 2 C s 64 -3.215411 3 C s
# 41 -3.051647 2 C py 167 -2.926959 6 O s
# 71 -2.326528 3 C pz 206 -2.185293 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.034509D-01
# MO Center= 1.1D-01, -7.2D-01, -3.5D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.833223 1 C s 43 -6.465777 2 C s
# 39 -5.570082 2 C s 72 5.579413 3 C s
# 14 4.064484 1 C s 42 3.811297 2 C pz
# 45 -3.380532 2 C py 6 -3.291821 1 C s
# 167 -3.211965 6 O s 68 -2.868586 3 C s
#
# Vector 107 Occ=0.000000D+00 E= 9.185064D-01
# MO Center= -9.8D-02, -4.1D-01, 1.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.666491 2 C s 68 -6.164188 3 C s
# 138 -4.976515 5 O s 10 -4.395075 1 C s
# 93 3.974607 4 Cl s 45 3.844928 2 C py
# 43 3.036194 2 C s 134 2.822809 5 O s
# 41 2.663524 2 C py 109 -2.646327 4 Cl s
#
# Vector 108 Occ=0.000000D+00 E= 9.357174D-01
# MO Center= 3.0D-01, -4.9D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.792414 2 C s 72 -5.112618 3 C s
# 14 -4.239541 1 C s 93 2.531778 4 Cl s
# 40 -2.497542 2 C px 167 2.475373 6 O s
# 134 -2.329379 5 O s 11 2.028259 1 C px
# 13 1.809301 1 C pz 71 1.722169 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.875300D-01
# MO Center= -2.3D-01, -8.7D-01, -6.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.326898 2 C s 72 6.140303 3 C s
# 109 -4.490744 4 Cl s 42 -3.146141 2 C pz
# 138 -3.028998 5 O s 10 -2.819244 1 C s
# 13 -2.801045 1 C pz 41 2.743002 2 C py
# 167 -2.575931 6 O s 164 -2.377238 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.002090D+00
# MO Center= 3.0D-01, -4.8D-01, -1.3D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.742119 3 C s 10 4.972984 1 C s
# 68 -3.778355 3 C s 12 -3.550698 1 C py
# 134 -3.483058 5 O s 43 -3.398678 2 C s
# 14 2.927116 1 C s 69 2.699453 3 C px
# 167 -2.631123 6 O s 163 -2.283043 6 O s
#
# Vector 111 Occ=0.000000D+00 E= 1.026891D+00
# MO Center= -2.0D-01, -5.1D-01, -6.2D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.915828 2 C s 138 -6.093512 5 O s
# 14 -3.405263 1 C s 167 -3.171799 6 O s
# 40 -3.098147 2 C px 45 2.800831 2 C py
# 109 -2.576531 4 Cl s 46 -2.548213 2 C pz
# 72 2.465075 3 C s 71 -2.033683 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.038436D+00
# MO Center= -4.0D-01, -6.0D-01, -3.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.662266 2 C s 14 -9.008252 1 C s
# 10 -4.902300 1 C s 39 4.856653 2 C s
# 93 -3.820418 4 Cl s 46 -3.715503 2 C pz
# 134 -2.809683 5 O s 163 2.815959 6 O s
# 40 -2.488235 2 C px 69 2.332981 3 C px
#
# Vector 113 Occ=0.000000D+00 E= 1.077260D+00
# MO Center= 3.8D-01, -4.7D-01, -2.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.173853 2 C s 43 4.987777 2 C s
# 68 -3.728798 3 C s 138 -2.859696 5 O s
# 41 2.836157 2 C py 42 -2.740971 2 C pz
# 10 -2.575452 1 C s 93 2.406489 4 Cl s
# 11 2.390905 1 C px 12 -2.288603 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088475D+00
# MO Center= -5.7D-02, -8.3D-01, -4.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.540523 2 C s 10 3.879646 1 C s
# 138 -3.680925 5 O s 72 -3.587848 3 C s
# 163 3.489666 6 O s 68 -3.307914 3 C s
# 206 -2.816573 9 H s 45 -2.589332 2 C py
# 167 -2.402007 6 O s 93 2.123434 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.099106D+00
# MO Center= 8.5D-02, -7.9D-01, -6.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.247997 2 C s 14 -18.606437 1 C s
# 10 -7.221352 1 C s 138 -6.893024 5 O s
# 167 6.761832 6 O s 39 6.030592 2 C s
# 72 -5.917106 3 C s 45 5.466127 2 C py
# 68 -4.447481 3 C s 134 3.519675 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.102922D+00
# MO Center= 2.6D-01, -6.9D-01, -2.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.815346 1 C s 43 -7.760351 2 C s
# 10 3.823630 1 C s 134 3.025132 5 O s
# 46 2.813315 2 C pz 11 -1.998612 1 C px
# 45 -1.947801 2 C py 93 1.772987 4 Cl s
# 71 -1.606307 3 C pz 196 -1.514955 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.116982D+00
# MO Center= -6.3D-01, -8.4D-01, 6.5D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.086529 2 C s 138 -7.672287 5 O s
# 14 -7.543790 1 C s 45 3.701562 2 C py
# 10 -3.143910 1 C s 39 2.632578 2 C s
# 109 -2.370751 4 Cl s 134 2.344224 5 O s
# 15 1.995599 1 C px 135 -1.840764 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122339D+00
# MO Center= 7.3D-02, -8.7D-01, -5.8D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.084624 2 C s 10 -7.117885 1 C s
# 43 6.268297 2 C s 68 -4.998429 3 C s
# 14 -3.313087 1 C s 134 -2.359856 5 O s
# 42 -2.141242 2 C pz 163 2.127509 6 O s
# 72 -1.995086 3 C s 64 1.975809 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149623D+00
# MO Center= 2.6D-01, -8.3D-01, -8.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.570038 2 C s 14 9.703383 1 C s
# 163 8.138890 6 O s 10 -6.500068 1 C s
# 167 -4.216757 6 O s 138 3.145229 5 O s
# 46 2.708674 2 C pz 11 2.620334 1 C px
# 159 -2.047407 6 O s 39 1.999065 2 C s
#
# Vector 120 Occ=0.000000D+00 E= 1.155596D+00
# MO Center= -1.7D-01, -6.6D-01, 7.4D-03, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.599047 2 C s 43 3.555453 2 C s
# 41 -3.326527 2 C py 68 2.983356 3 C s
# 10 -2.753579 1 C s 71 -2.059713 3 C pz
# 205 -1.928668 9 H s 138 -1.729643 5 O s
# 70 -1.612716 3 C py 42 -1.541029 2 C pz
#
# Vector 121 Occ=0.000000D+00 E= 1.177156D+00
# MO Center= -1.3D-01, -1.2D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.005418 2 C s 72 -9.357224 3 C s
# 10 -8.347570 1 C s 39 6.669837 2 C s
# 14 -5.388054 1 C s 68 -5.016174 3 C s
# 44 3.906580 2 C px 167 3.602697 6 O s
# 46 3.433037 2 C pz 134 -3.286577 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.191181D+00
# MO Center= -1.7D-01, -6.1D-01, -2.6D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.016578 2 C s 163 -5.975692 6 O s
# 72 -5.479239 3 C s 45 4.658449 2 C py
# 14 -3.852043 1 C s 134 -3.254793 5 O s
# 68 -2.999261 3 C s 167 2.944806 6 O s
# 15 2.863324 1 C px 41 2.788063 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.215014D+00
# MO Center= 3.0D-01, -4.5D-01, 1.6D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.014179 3 C s 14 5.205387 1 C s
# 10 5.132745 1 C s 43 -4.965273 2 C s
# 138 -4.553982 5 O s 68 4.354977 3 C s
# 39 -3.884703 2 C s 134 3.709002 5 O s
# 109 -2.547853 4 Cl s 167 -2.552322 6 O s
#
# Vector 124 Occ=0.000000D+00 E= 1.221021D+00
# MO Center= 3.4D-01, -5.7D-01, -4.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.811074 3 C s 72 7.083028 3 C s
# 134 -5.470474 5 O s 40 -4.308555 2 C px
# 43 -4.054587 2 C s 10 3.347184 1 C s
# 71 -2.859453 3 C pz 12 -2.638029 1 C py
# 64 -2.439424 3 C s 82 -2.182767 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.227299D+00
# MO Center= 1.9D-01, -4.1D-01, 3.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.343763 1 C s 39 -5.987582 2 C s
# 40 3.499030 2 C px 14 2.991544 1 C s
# 68 2.940701 3 C s 70 2.620002 3 C py
# 41 -2.584278 2 C py 11 -2.564079 1 C px
# 6 -2.523917 1 C s 93 -2.475867 4 Cl s
#
# Vector 126 Occ=0.000000D+00 E= 1.264783D+00
# MO Center= 3.7D-02, -5.9D-01, -1.9D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.012356 3 C s 43 -7.258227 2 C s
# 68 6.548034 3 C s 134 3.389915 5 O s
# 42 -2.960927 2 C pz 11 2.556502 1 C px
# 109 -2.248838 4 Cl s 225 -1.865862 11 H s
# 14 1.815870 1 C s 64 -1.620797 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272665D+00
# MO Center= 3.3D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.678366 2 C s 39 4.609197 2 C s
# 138 -3.365869 5 O s 134 -3.328045 5 O s
# 68 -3.087012 3 C s 40 -2.888642 2 C px
# 14 -2.846787 1 C s 10 2.713785 1 C s
# 93 -2.165048 4 Cl s 64 2.031306 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.310310D+00
# MO Center= 2.8D-01, -3.1D-01, -2.5D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.795001 1 C s 43 -3.914323 2 C s
# 35 -2.428757 2 C s 70 -2.413663 3 C py
# 46 2.198895 2 C pz 58 -2.146983 2 C dzz
# 13 1.973122 1 C pz 72 1.892870 3 C s
# 42 -1.871562 2 C pz 196 -1.784710 8 H s
#
# Vector 129 Occ=0.000000D+00 E= 1.315603D+00
# MO Center= 3.2D-01, -4.4D-01, -2.7D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.842818 3 C s 43 7.660402 2 C s
# 10 -7.349439 1 C s 14 -5.309572 1 C s
# 64 -4.024022 3 C s 71 -3.972207 3 C pz
# 72 -3.181922 3 C s 85 -2.747232 3 C dyy
# 13 -2.722189 1 C pz 6 2.472250 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321813D+00
# MO Center= 3.8D-01, -4.1D-01, -1.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.403407 1 C s 10 6.705302 1 C s
# 72 -5.523051 3 C s 43 -5.206692 2 C s
# 39 -3.925752 2 C s 41 -3.922193 2 C py
# 109 2.977051 4 Cl s 215 2.975225 10 H s
# 13 2.879699 1 C pz 93 2.868043 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.364811D+00
# MO Center= 2.4D-01, -5.2D-01, -4.9D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.524457 2 C s 68 -5.223548 3 C s
# 43 -4.927506 2 C s 134 4.312043 5 O s
# 13 4.056978 1 C pz 42 3.463051 2 C pz
# 71 3.404441 3 C pz 163 3.399670 6 O s
# 167 2.920268 6 O s 12 2.744687 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391132D+00
# MO Center= 1.6D-01, -4.0D-01, -2.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.222069 2 C s 10 -3.850218 1 C s
# 163 -3.852069 6 O s 72 -3.736915 3 C s
# 68 3.481120 3 C s 39 2.512220 2 C s
# 6 2.332564 1 C s 29 2.190108 1 C dzz
# 195 2.194541 8 H s 69 -2.072981 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 1.399696D+00
# MO Center= 1.2D-01, -5.4D-01, -1.1D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.383908 1 C s 68 4.644280 3 C s
# 6 -4.090471 1 C s 134 -4.106842 5 O s
# 163 3.375303 6 O s 14 3.004195 1 C s
# 45 -3.017931 2 C py 43 -2.973211 2 C s
# 27 -2.923037 1 C dyy 29 -2.805522 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.411803D+00
# MO Center= -1.9D-03, -7.9D-01, -4.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.283557 1 C s 43 -5.880115 2 C s
# 39 -5.572671 2 C s 68 5.559733 3 C s
# 14 3.578524 1 C s 235 3.166830 12 H s
# 163 -2.987413 6 O s 167 -2.992331 6 O s
# 245 2.941366 13 H s 41 -2.711581 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.424873D+00
# MO Center= 9.9D-02, -8.7D-01, -4.7D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.936175 1 C s 14 8.928901 1 C s
# 72 -5.452143 3 C s 43 -4.205578 2 C s
# 167 -3.114095 6 O s 134 -3.083282 5 O s
# 68 2.991311 3 C s 6 -2.939546 1 C s
# 109 2.892761 4 Cl s 40 -2.528851 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457792D+00
# MO Center= 3.4D-01, -6.7D-01, 9.2D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.533509 3 C s 10 4.236534 1 C s
# 194 3.521872 8 H s 138 2.981320 5 O s
# 27 -2.581257 1 C dyy 163 2.587477 6 O s
# 42 2.448441 2 C pz 6 -2.404175 1 C s
# 12 -2.347598 1 C py 40 2.266414 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 1.464039D+00
# MO Center= 2.8D-01, -7.0D-01, 1.4D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.030121 2 C s 10 4.854735 1 C s
# 68 -4.787949 3 C s 205 -3.495312 9 H s
# 72 -2.994447 3 C s 206 -2.505843 9 H s
# 11 -2.402796 1 C px 45 -2.388241 2 C py
# 64 2.299139 3 C s 87 2.139468 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 1.468763D+00
# MO Center= -3.5D-01, -5.0D-01, 2.9D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.757515 3 C s 39 -4.051714 2 C s
# 42 3.874891 2 C pz 235 3.496685 12 H s
# 64 -3.110767 3 C s 134 -2.736749 5 O s
# 82 -2.664938 3 C dxx 6 2.614373 1 C s
# 138 -2.605081 5 O s 35 2.437689 2 C s
#
# Vector 139 Occ=0.000000D+00 E= 1.482761D+00
# MO Center= 3.7D-01, -3.7D-01, -4.4D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.018133 1 C s 72 -5.129283 3 C s
# 39 -4.019448 2 C s 11 3.459902 1 C px
# 46 2.898044 2 C pz 134 2.714617 5 O s
# 68 -2.675704 3 C s 40 2.571376 2 C px
# 41 -2.509191 2 C py 58 2.469252 2 C dzz
#
# Vector 140 Occ=0.000000D+00 E= 1.525741D+00
# MO Center= 8.5D-01, -1.6D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.688671 3 C s 14 4.629689 1 C s
# 39 -3.528344 2 C s 85 -3.489432 3 C dyy
# 87 -3.265079 3 C dzz 64 -2.923916 3 C s
# 215 -2.872483 10 H s 185 -2.608783 7 H s
# 82 -2.325135 3 C dxx 10 2.276845 1 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.547238D+00
# MO Center= 2.8D-01, -4.2D-01, -2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.055802 3 C s 64 3.936994 3 C s
# 39 -3.767026 2 C s 184 -3.401663 7 H s
# 24 3.355445 1 C dxx 68 -3.212053 3 C s
# 82 3.119014 3 C dxx 14 -2.848296 1 C s
# 43 -2.486521 2 C s 6 2.405290 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.570868D+00
# MO Center= 4.9D-01, -6.0D-01, 2.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.179327 3 C s 14 -6.716251 1 C s
# 39 5.390511 2 C s 45 -3.887295 2 C py
# 41 -3.807307 2 C py 205 -3.819967 9 H s
# 109 -2.959346 4 Cl s 204 -2.898617 9 H s
# 215 -2.799506 10 H s 214 -2.668367 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593839D+00
# MO Center= 1.7D-01, -5.9D-01, 8.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.813500 2 C s 10 7.361053 1 C s
# 14 7.244040 1 C s 72 -5.270812 3 C s
# 58 -4.140284 2 C dzz 35 -3.675895 2 C s
# 53 -3.345202 2 C dxx 167 -3.171127 6 O s
# 205 -3.010539 9 H s 195 -2.915967 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609491D+00
# MO Center= 1.2D-01, -5.6D-01, 8.3D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.070498 3 C s 10 9.584932 1 C s
# 43 -7.410144 2 C s 167 -4.844613 6 O s
# 138 -4.600206 5 O s 6 -4.454604 1 C s
# 24 -3.679924 1 C dxx 27 -2.817977 1 C dyy
# 29 -2.773925 1 C dzz 224 -2.700114 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.620436D+00
# MO Center= 7.6D-03, -3.3D-01, 1.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.758436 2 C s 68 -9.843507 3 C s
# 43 -6.465458 2 C s 72 6.211173 3 C s
# 35 -5.543721 2 C s 56 -4.568095 2 C dyy
# 53 -4.100477 2 C dxx 41 3.753750 2 C py
# 64 3.442273 3 C s 10 -3.266911 1 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.639846D+00
# MO Center= 2.4D-01, -6.3D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 23.208986 2 C s 10 -16.344010 1 C s
# 35 -7.544004 2 C s 56 -6.456523 2 C dyy
# 6 5.573194 1 C s 14 5.440899 1 C s
# 58 -5.149175 2 C dzz 68 -4.662492 3 C s
# 27 4.488301 1 C dyy 53 -4.207077 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.696194D+00
# MO Center= -5.8D-02, -4.9D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.486058 1 C s 39 -8.221827 2 C s
# 204 -3.545215 9 H s 57 -3.341801 2 C dyz
# 35 3.279706 2 C s 41 -3.209568 2 C py
# 56 3.084190 2 C dyy 43 2.838169 2 C s
# 24 -2.519132 1 C dxx 42 2.491429 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.800501D+00
# MO Center= 7.8D-02, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.644315 4 Cl s 72 9.274794 3 C s
# 109 -7.296212 4 Cl s 43 -6.054454 2 C s
# 122 -5.146978 4 Cl dyy 119 -5.025686 4 Cl dxx
# 124 -5.022468 4 Cl dzz 68 -4.987877 3 C s
# 10 3.474927 1 C s 64 2.711602 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860537D+00
# MO Center= -4.9D-01, -7.5D-01, -7.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.148197 2 C s 14 -6.080997 1 C s
# 39 4.985580 2 C s 68 -3.515506 3 C s
# 72 -3.256301 3 C s 41 2.553307 2 C py
# 45 1.845083 2 C py 93 1.712288 4 Cl s
# 10 -1.537778 1 C s 57 1.499693 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.912950D+00
# MO Center= -3.8D-01, -1.2D+00, -1.0D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.265762 1 C s 39 -2.364144 2 C s
# 72 -2.271340 3 C s 10 2.172037 1 C s
# 134 -1.600651 5 O s 6 -1.589584 1 C s
# 27 -1.564130 1 C dyy 194 1.538136 8 H s
# 55 -1.148415 2 C dxz 138 1.153582 5 O s
#
# Vector 151 Occ=0.000000D+00 E= 2.005828D+00
# MO Center= -1.9D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.342777 3 C s 43 3.988043 2 C s
# 42 -2.099243 2 C pz 46 1.624377 2 C pz
# 14 1.519591 1 C s 54 -1.357764 2 C dxy
# 224 -1.165344 11 H s 74 0.979372 3 C py
# 39 -0.958673 2 C s 27 0.924376 1 C dyy
#
# Vector 152 Occ=0.000000D+00 E= 2.042951D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.660855 2 C s 10 4.085039 1 C s
# 68 -3.830200 3 C s 72 -3.708535 3 C s
# 55 2.548522 2 C dxz 24 -2.082439 1 C dxx
# 14 -1.998819 1 C s 25 -1.552823 1 C dxy
# 109 1.516632 4 Cl s 6 -1.491530 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 2.121687D+00
# MO Center= -8.3D-01, -7.6D-01, -2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.928394 1 C s 72 3.606280 3 C s
# 39 -2.805509 2 C s 134 -2.784306 5 O s
# 54 -2.366188 2 C dxy 35 2.162800 2 C s
# 204 -1.981135 9 H s 41 -1.676652 2 C py
# 135 -1.671036 5 O px 43 1.620057 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.178616D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.286124 6 O s 14 -2.041421 1 C s
# 138 1.895904 5 O s 26 -1.885425 1 C dxz
# 68 -1.752199 3 C s 167 1.620097 6 O s
# 55 -1.545939 2 C dxz 165 1.381687 6 O py
# 10 -1.374251 1 C s 234 1.226443 12 H s
#
# Vector 155 Occ=0.000000D+00 E= 2.231611D+00
# MO Center= 1.7D-01, -1.1D+00, -1.5D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.147563 6 O s 43 -4.752890 2 C s
# 10 -4.441394 1 C s 12 2.260223 1 C py
# 14 2.224709 1 C s 28 -2.167608 1 C dyz
# 134 2.065946 5 O s 165 1.814783 6 O py
# 166 1.786599 6 O pz 164 1.744302 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274144D+00
# MO Center= -5.8D-01, -2.4D-01, -6.5D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.370973 2 C s 39 4.503748 2 C s
# 134 -4.307308 5 O s 40 -3.674655 2 C px
# 138 -3.615607 5 O s 135 -3.023814 5 O px
# 163 -2.850304 6 O s 109 -2.740015 4 Cl s
# 68 2.549193 3 C s 234 -2.072527 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322104D+00
# MO Center= 1.2D-02, 1.3D+00, 5.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.082470 2 C s 163 2.848704 6 O s
# 244 -2.599726 13 H s 103 -1.891468 4 Cl px
# 100 1.676552 4 Cl px 134 -1.573046 5 O s
# 164 -1.446279 6 O px 72 -1.351670 3 C s
# 10 1.265554 1 C s 106 1.244704 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329083D+00
# MO Center= -1.4D-03, -7.7D-01, -1.2D+00, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.322136 6 O s 244 -6.965344 13 H s
# 164 -3.980579 6 O px 250 -2.867836 13 H px
# 72 2.647526 3 C s 134 -2.562261 5 O s
# 167 -2.194175 6 O s 245 1.943702 13 H s
# 45 -1.565748 2 C py 168 1.546525 6 O px
#
# Vector 159 Occ=0.000000D+00 E= 2.369524D+00
# MO Center= -7.3D-01, -9.0D-02, 5.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.651889 2 C s 234 6.223397 12 H s
# 134 -6.024818 5 O s 72 -5.132755 3 C s
# 136 -3.610747 5 O py 14 -3.449700 1 C s
# 241 -2.441289 12 H py 244 1.823830 13 H s
# 39 -1.695765 2 C s 164 1.505132 6 O px
#
# Vector 160 Occ=0.000000D+00 E= 2.376419D+00
# MO Center= 1.2D-02, 1.4D+00, 6.9D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.459865 2 C s 39 -4.078858 2 C s
# 14 -2.943455 1 C s 72 -2.464338 3 C s
# 134 2.407987 5 O s 105 -1.937643 4 Cl pz
# 244 -1.672079 13 H s 102 1.637014 4 Cl pz
# 163 1.385280 6 O s 41 -1.329182 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424984D+00
# MO Center= 7.4D-02, 1.7D+00, 9.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.027882 2 C s 39 4.842324 2 C s
# 14 -3.600780 1 C s 68 -2.732624 3 C s
# 10 -2.661602 1 C s 134 -2.093339 5 O s
# 115 1.830542 4 Cl dxz 72 -1.384830 3 C s
# 121 -1.351174 4 Cl dxz 45 1.254971 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.449627D+00
# MO Center= -1.8D-01, 1.1D+00, 6.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.353612 2 C s 134 4.644167 5 O s
# 68 -3.829954 3 C s 234 -3.848321 12 H s
# 136 2.261519 5 O py 35 -2.047037 2 C s
# 71 1.614324 3 C pz 10 -1.593721 1 C s
# 241 1.510307 12 H py 53 -1.496613 2 C dxx
#
# Vector 163 Occ=0.000000D+00 E= 2.460388D+00
# MO Center= -7.1D-02, 9.1D-01, 6.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.381752 2 C s 10 -3.042706 1 C s
# 138 -2.805022 5 O s 35 -2.691424 2 C s
# 56 -2.364862 2 C dyy 68 -2.335309 3 C s
# 72 1.976827 3 C s 58 -1.948538 2 C dzz
# 104 1.854367 4 Cl py 234 -1.738055 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.530369D+00
# MO Center= 9.9D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.609872 2 C s 14 -2.663483 1 C s
# 138 -1.462408 5 O s 114 -1.431087 4 Cl dxy
# 45 1.270260 2 C py 120 1.258917 4 Cl dxy
# 40 -1.197527 2 C px 215 -1.175980 10 H s
# 73 1.128390 3 C px 214 0.994886 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.604958D+00
# MO Center= 9.5D-02, 1.4D+00, 7.8D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.033923 2 C s 138 -2.308389 5 O s
# 10 -1.979206 1 C s 35 -1.954926 2 C s
# 163 1.887351 6 O s 68 -1.862166 3 C s
# 41 1.817692 2 C py 72 1.653519 3 C s
# 56 -1.609260 2 C dyy 123 -1.508425 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638956D+00
# MO Center= 1.6D-01, -7.4D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.907251 1 C s 43 -4.000656 2 C s
# 10 3.210145 1 C s 93 2.296042 4 Cl s
# 167 -2.239578 6 O s 184 2.027345 7 H s
# 11 -1.606585 1 C px 163 1.566663 6 O s
# 45 -1.529127 2 C py 194 -1.485280 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.688940D+00
# MO Center= -2.0D-01, 7.5D-01, 4.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -6.270669 4 Cl s 43 5.787557 2 C s
# 68 4.761167 3 C s 39 -3.189239 2 C s
# 14 -3.160065 1 C s 138 -2.456507 5 O s
# 134 1.907682 5 O s 119 1.726115 4 Cl dxx
# 124 1.702366 4 Cl dzz 92 1.539438 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712625D+00
# MO Center= -5.4D-01, -1.7D-01, -3.7D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.909161 2 C s 72 -9.367860 3 C s
# 14 -8.348162 1 C s 39 -5.205190 2 C s
# 45 3.317689 2 C py 93 2.117159 4 Cl s
# 134 2.034047 5 O s 138 -1.913500 5 O s
# 68 -1.775715 3 C s 15 1.609419 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.773940D+00
# MO Center= 4.6D-01, -4.0D-01, 6.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.325073 3 C s 214 3.046282 10 H s
# 204 -2.918705 9 H s 68 -2.593885 3 C s
# 109 -2.031460 4 Cl s 138 -2.032324 5 O s
# 43 -1.870319 2 C s 163 -1.750570 6 O s
# 224 1.741035 11 H s 41 -1.712567 2 C py
#
# Vector 170 Occ=0.000000D+00 E= 2.806553D+00
# MO Center= 2.6D-01, -7.9D-03, 5.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.575194 11 H s 69 2.565242 3 C px
# 14 -2.217372 1 C s 214 -2.167512 10 H s
# 194 -2.059243 8 H s 71 -1.625673 3 C pz
# 39 1.417012 2 C s 134 -1.299944 5 O s
# 163 -1.232430 6 O s 244 -1.174712 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847680D+00
# MO Center= 8.1D-01, -6.4D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.797650 1 C s 184 3.868096 7 H s
# 68 2.885582 3 C s 43 -2.871113 2 C s
# 11 -2.124196 1 C px 41 -2.092543 2 C py
# 10 -1.837189 1 C s 204 -1.406739 9 H s
# 39 -1.369612 2 C s 183 -1.191383 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.920904D+00
# MO Center= 1.1D-01, -3.0D-01, -3.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.516395 2 C s 194 -2.526888 8 H s
# 72 -2.390902 3 C s 224 -2.389624 11 H s
# 35 -2.113693 2 C s 184 1.851904 7 H s
# 244 -1.703801 13 H s 14 -1.655478 1 C s
# 134 -1.630115 5 O s 12 1.600083 1 C py
#
# Vector 173 Occ=0.000000D+00 E= 3.014778D+00
# MO Center= 2.7D-01, -9.3D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.744343 9 H s 41 3.718661 2 C py
# 14 2.402659 1 C s 134 -2.167934 5 O s
# 214 1.500439 10 H s 56 -1.479933 2 C dyy
# 203 -1.195352 9 H s 35 -1.124240 2 C s
# 57 1.104608 2 C dyz 72 1.046039 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 3.045094D+00
# MO Center= 4.5D-01, -2.9D-01, 6.3D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.866347 2 C s 194 -3.232501 8 H s
# 14 -3.193047 1 C s 10 2.954316 1 C s
# 68 -2.934929 3 C s 72 -2.642311 3 C s
# 214 2.514605 10 H s 163 -2.169960 6 O s
# 167 2.141841 6 O s 184 -2.146215 7 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.134480D+00
# MO Center= 2.0D-01, -7.7D-01, 4.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.529339 1 C s 204 -3.028107 9 H s
# 224 -3.007942 11 H s 167 -2.678087 6 O s
# 41 -2.512969 2 C py 14 2.369696 1 C s
# 68 2.347077 3 C s 72 -2.163726 3 C s
# 138 -2.031280 5 O s 43 1.845443 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190080D+00
# MO Center= 8.7D-02, -3.2D-01, 6.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.632101 5 O s 214 -2.517383 10 H s
# 43 2.483082 2 C s 138 -2.147720 5 O s
# 69 1.648826 3 C px 224 1.370155 11 H s
# 151 -1.344287 5 O dyy 153 -1.196944 5 O dzz
# 10 1.103523 1 C s 148 -1.056741 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201856D+00
# MO Center= 4.7D-01, -7.7D-01, -7.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.578764 1 C s 43 -5.573376 2 C s
# 163 5.402208 6 O s 39 3.832538 2 C s
# 167 -3.167267 6 O s 68 -2.867657 3 C s
# 10 -1.993658 1 C s 177 -1.693926 6 O dxx
# 194 -1.696116 8 H s 180 -1.556282 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.275625D+00
# MO Center= 4.0D-01, -7.2D-01, -7.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.505905 2 C s 163 -4.970862 6 O s
# 14 -4.630557 1 C s 72 -3.382373 3 C s
# 167 3.070677 6 O s 214 -1.587842 10 H s
# 204 -1.578698 9 H s 177 1.397724 6 O dxx
# 244 1.372224 13 H s 180 1.187767 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.303458D+00
# MO Center= -5.4D-01, -5.2D-01, -1.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.883274 5 O s 138 -5.157233 5 O s
# 43 4.892905 2 C s 163 2.257155 6 O s
# 14 -2.105929 1 C s 151 -2.112286 5 O dyy
# 10 -2.055959 1 C s 153 -2.038618 5 O dzz
# 184 2.001000 7 H s 148 -1.964604 5 O dxx
#
# Vector 180 Occ=0.000000D+00 E= 3.350788D+00
# MO Center= 4.3D-01, 1.7D-02, 5.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.463790 2 C pz 70 2.469401 3 C py
# 10 2.202093 1 C s 134 -2.126298 5 O s
# 66 1.671114 3 C py 104 1.585117 4 Cl py
# 41 1.561773 2 C py 163 -1.532677 6 O s
# 86 -1.486986 3 C dyz 93 -1.427886 4 Cl s
#
# Vector 181 Occ=0.000000D+00 E= 3.367964D+00
# MO Center= 4.0D-01, -2.5D-01, 4.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.478639 6 O s 68 -3.679901 3 C s
# 72 -3.215783 3 C s 10 -2.813694 1 C s
# 214 -2.675804 10 H s 64 2.248562 3 C s
# 224 -2.095847 11 H s 82 2.051086 3 C dxx
# 194 2.042656 8 H s 14 1.884944 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.406643D+00
# MO Center= 3.9D-01, -4.6D-01, -1.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.579890 1 C s 43 -2.934061 2 C s
# 13 2.798122 1 C pz 163 2.609541 6 O s
# 68 -2.465500 3 C s 39 -2.356335 2 C s
# 64 2.151245 3 C s 14 2.124315 1 C s
# 42 2.091150 2 C pz 72 1.801558 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.456664D+00
# MO Center= 4.0D-01, -3.7D-01, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.627200 2 C s 163 -4.887415 6 O s
# 14 -3.711017 1 C s 72 -1.871986 3 C s
# 184 1.646939 7 H s 138 -1.636726 5 O s
# 28 1.325768 1 C dyz 39 -1.274636 2 C s
# 45 1.214964 2 C py 7 -1.198991 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.483611D+00
# MO Center= 1.6D-01, -5.5D-01, 3.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.193175 5 O s 43 -3.366619 2 C s
# 163 2.862198 6 O s 40 2.615330 2 C px
# 14 2.466666 1 C s 135 1.735030 5 O px
# 36 1.683105 2 C px 39 -1.683688 2 C s
# 72 1.670352 3 C s 214 1.623399 10 H s
#
# Vector 185 Occ=0.000000D+00 E= 3.498952D+00
# MO Center= 3.0D-01, -3.1D-01, 5.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.967412 5 O s 72 1.554703 3 C s
# 138 -1.352050 5 O s 39 -1.344098 2 C s
# 41 1.337164 2 C py 135 1.212608 5 O px
# 184 1.190300 7 H s 204 1.140178 9 H s
# 86 1.068178 3 C dyz 163 -1.058547 6 O s
#
# Vector 186 Occ=0.000000D+00 E= 3.509618D+00
# MO Center= 4.4D-01, -3.3D-01, 5.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.781026 2 C s 72 -3.736929 3 C s
# 68 2.598632 3 C s 224 -2.558607 11 H s
# 42 -2.026277 2 C pz 65 -1.737004 3 C px
# 25 -1.496977 1 C dxy 10 -1.407625 1 C s
# 11 1.405358 1 C px 69 -1.388678 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.532590D+00
# MO Center= 3.6D-01, -3.2D-01, 4.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.461138 1 C s 204 2.535745 9 H s
# 134 2.335691 5 O s 214 2.281358 10 H s
# 72 -2.235167 3 C s 35 -2.012606 2 C s
# 138 -1.825686 5 O s 83 1.593202 3 C dxy
# 64 -1.568348 3 C s 69 -1.437627 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563637D+00
# MO Center= 4.1D-01, -5.5D-01, -2.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.151869 1 C s 163 3.075004 6 O s
# 39 -2.975309 2 C s 43 -2.408420 2 C s
# 68 2.197985 3 C s 194 2.205223 8 H s
# 13 2.123770 1 C pz 224 2.043742 11 H s
# 71 -2.017583 3 C pz 184 -1.871862 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.596917D+00
# MO Center= 5.0D-01, -4.1D-01, -1.8D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.442538 3 C s 194 2.812639 8 H s
# 12 -2.145173 1 C py 39 2.005751 2 C s
# 8 -1.832022 1 C py 41 1.795763 2 C py
# 109 -1.506745 4 Cl s 68 -1.490167 3 C s
# 184 -1.389410 7 H s 11 1.370242 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.625861D+00
# MO Center= 3.8D-01, -4.8D-01, -1.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -4.411042 2 C s 10 4.025068 1 C s
# 55 2.069743 2 C dxz 163 -1.909386 6 O s
# 35 1.746786 2 C s 28 1.705568 1 C dyz
# 42 1.671036 2 C pz 41 -1.657695 2 C py
# 83 1.469683 3 C dxy 69 -1.432815 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642880D+00
# MO Center= 2.5D-01, -6.8D-01, -2.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.347849 2 C s 10 6.074714 1 C s
# 43 -4.662923 2 C s 14 3.680689 1 C s
# 6 -3.419417 1 C s 68 3.310870 3 C s
# 167 -2.827237 6 O s 194 2.723966 8 H s
# 57 -2.704832 2 C dyz 214 -2.444157 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.671095D+00
# MO Center= 3.1D-01, -7.1D-01, -5.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.159271 2 C dxz 14 -1.952869 1 C s
# 13 1.640931 1 C pz 42 1.647349 2 C pz
# 72 1.647914 3 C s 40 -1.580350 2 C px
# 7 -1.515662 1 C px 29 1.348964 1 C dzz
# 58 -1.251875 2 C dzz 38 1.220399 2 C pz
#
# Vector 193 Occ=0.000000D+00 E= 3.674680D+00
# MO Center= 1.5D-01, -7.4D-01, -1.4D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.279127 2 C s 134 2.277864 5 O s
# 163 -1.798934 6 O s 184 1.770681 7 H s
# 54 -1.748344 2 C dxy 14 -1.576669 1 C s
# 24 -1.533841 1 C dxx 58 1.505572 2 C dzz
# 26 1.492950 1 C dxz 68 -1.454180 3 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.685118D+00
# MO Center= 4.9D-01, -4.1D-01, 2.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.904400 3 C s 14 2.105778 1 C s
# 57 -1.626262 2 C dyz 224 -1.420877 11 H s
# 72 -1.386695 3 C s 25 1.278993 1 C dxy
# 71 -1.211021 3 C pz 163 1.178083 6 O s
# 184 1.109374 7 H s 10 -1.086194 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.709785D+00
# MO Center= 1.9D-01, -6.1D-01, 8.8D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.194030 10 H s 57 2.050086 2 C dyz
# 194 1.864388 8 H s 43 1.779788 2 C s
# 84 -1.724433 3 C dxz 54 -1.675937 2 C dxy
# 224 -1.622052 11 H s 65 -1.459097 3 C px
# 28 1.309772 1 C dyz 82 -1.234728 3 C dxx
#
# Vector 196 Occ=0.000000D+00 E= 3.739751D+00
# MO Center= 1.5D-01, -5.4D-01, -5.4D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.789443 9 H s 39 3.705941 2 C s
# 56 -3.719732 2 C dyy 134 -3.645867 5 O s
# 184 2.704775 7 H s 35 -2.519864 2 C s
# 24 -1.984767 1 C dxx 43 1.933098 2 C s
# 40 -1.807120 2 C px 7 -1.576144 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.822733D+00
# MO Center= -1.3D-01, -3.6D-01, -2.6D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.982012 2 C s 58 -1.894140 2 C dzz
# 25 1.381089 1 C dxy 214 1.383603 10 H s
# 35 -1.343557 2 C s 83 1.333456 3 C dxy
# 65 -1.296525 3 C px 40 -1.252700 2 C px
# 43 1.173519 2 C s 224 -1.173794 11 H s
#
# Vector 198 Occ=0.000000D+00 E= 3.860869D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.051638 2 C s 14 3.952962 1 C s
# 39 -2.811660 2 C s 10 2.421158 1 C s
# 72 -1.535972 3 C s 109 1.223723 4 Cl s
# 17 1.165930 1 C pz 42 0.919180 2 C pz
# 248 0.908619 13 H py 194 -0.744279 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.884489D+00
# MO Center= -2.4D-01, -3.3D-01, 1.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.285416 3 C s 72 2.009891 3 C s
# 14 -1.953111 1 C s 43 -1.896959 2 C s
# 39 -1.589851 2 C s 54 1.391447 2 C dxy
# 64 -1.308362 3 C s 28 -1.083189 1 C dyz
# 57 1.073180 2 C dyz 10 -1.051425 1 C s
#
# Vector 200 Occ=0.000000D+00 E= 3.911679D+00
# MO Center= 2.1D-01, -2.9D-01, 3.9D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.876872 2 C s 39 2.557730 2 C s
# 72 -2.270782 3 C s 14 -1.782851 1 C s
# 68 -1.749834 3 C s 134 -1.682221 5 O s
# 205 -0.969802 9 H s 58 -0.904136 2 C dzz
# 69 0.822182 3 C px 163 0.807123 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.953909D+00
# MO Center= 5.7D-01, -2.3D-01, 9.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.668728 2 C s 14 -2.243432 1 C s
# 72 -1.984244 3 C s 39 1.500752 2 C s
# 69 -1.305276 3 C px 138 -1.145061 5 O s
# 41 -1.066619 2 C py 205 -0.984502 9 H s
# 44 0.912395 2 C px 215 0.886082 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.989164D+00
# MO Center= 7.2D-01, -3.2D-01, -5.0D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.989413 2 C s 72 -2.327977 3 C s
# 39 0.913900 2 C s 163 0.877311 6 O s
# 45 0.837741 2 C py 195 -0.790369 8 H s
# 25 0.780280 1 C dxy 188 0.759587 7 H py
# 191 -0.760447 7 H py 93 -0.711532 4 Cl s
#
# Vector 203 Occ=0.000000D+00 E= 4.027540D+00
# MO Center= 6.9D-01, -5.1D-01, -3.9D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.117148 2 C s 72 -1.640878 3 C s
# 204 -1.258009 9 H s 41 -1.183299 2 C py
# 205 -0.957521 9 H s 10 0.867366 1 C s
# 12 0.827985 1 C py 69 -0.785188 3 C px
# 163 -0.775317 6 O s 215 0.766138 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.047155D+00
# MO Center= -1.3D-01, -5.6D-01, 2.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.113843 2 C s 72 -3.455627 3 C s
# 134 -2.434049 5 O s 40 -2.087591 2 C px
# 14 -2.006056 1 C s 10 1.957878 1 C s
# 41 -1.605761 2 C py 39 -1.417228 2 C s
# 135 -1.171734 5 O px 204 -1.165751 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080582D+00
# MO Center= 1.7D-01, -7.4D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.034805 3 C s 43 -2.949416 2 C s
# 39 -1.984660 2 C s 10 1.887523 1 C s
# 42 1.629914 2 C pz 11 -1.421984 1 C px
# 109 -1.134972 4 Cl s 184 1.026858 7 H s
# 163 0.991757 6 O s 224 -0.969769 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.100638D+00
# MO Center= 1.4D-01, -5.5D-01, -3.6D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.678886 1 C s 43 -1.656689 2 C s
# 39 -1.500303 2 C s 68 1.413390 3 C s
# 72 1.304417 3 C s 36 0.932180 2 C px
# 224 -0.923386 11 H s 70 -0.814991 3 C py
# 135 0.777225 5 O px 167 -0.769800 6 O s
#
# Vector 207 Occ=0.000000D+00 E= 4.127115D+00
# MO Center= -5.3D-02, -8.5D-01, -1.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.259150 1 C s 10 1.993737 1 C s
# 72 -1.555528 3 C s 184 1.340044 7 H s
# 12 1.171876 1 C py 194 -1.104860 8 H s
# 46 1.033812 2 C pz 68 -0.976772 3 C s
# 204 -0.973162 9 H s 39 -0.865204 2 C s
#
# Vector 208 Occ=0.000000D+00 E= 4.162154D+00
# MO Center= 4.7D-01, -4.1D-01, 4.2D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.794829 3 C s 39 -2.183914 2 C s
# 71 -1.810010 3 C pz 163 -1.575378 6 O s
# 134 1.518816 5 O s 72 -1.359527 3 C s
# 64 -1.348466 3 C s 93 -1.310594 4 Cl s
# 82 -1.123693 3 C dxx 14 1.075413 1 C s
#
# Vector 209 Occ=0.000000D+00 E= 4.195014D+00
# MO Center= 3.8D-01, -5.5D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.500214 1 C s 39 -2.866843 2 C s
# 68 2.377833 3 C s 11 -1.791596 1 C px
# 12 -1.581684 1 C py 72 1.476233 3 C s
# 163 -1.468350 6 O s 204 -1.440730 9 H s
# 35 1.376772 2 C s 6 -1.198133 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201024D+00
# MO Center= -1.5D-01, -7.6D-01, -1.3D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.847129 1 C s 43 -2.212819 2 C s
# 235 1.577654 12 H s 42 -1.444395 2 C pz
# 46 1.117346 2 C pz 234 -1.061365 12 H s
# 224 1.028488 11 H s 41 -0.983746 2 C py
# 136 0.986191 5 O py 212 0.891606 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.229869D+00
# MO Center= 4.8D-01, -1.7D-01, 6.0D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.514441 3 C s 68 2.381899 3 C s
# 10 -1.898278 1 C s 14 -1.818967 1 C s
# 39 -1.506669 2 C s 109 -1.235951 4 Cl s
# 163 1.166207 6 O s 40 1.030049 2 C px
# 134 1.035090 5 O s 204 -1.031314 9 H s
#
# Vector 212 Occ=0.000000D+00 E= 4.250382D+00
# MO Center= -1.6D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.280089 3 C s 14 -2.012379 1 C s
# 245 1.855090 13 H s 163 -1.839565 6 O s
# 12 -1.446177 1 C py 109 -1.356570 4 Cl s
# 41 1.211127 2 C py 235 1.174065 12 H s
# 13 -0.951736 1 C pz 177 0.953939 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.287629D+00
# MO Center= -7.6D-01, -7.9D-01, -5.7D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.016066 2 C s 134 3.277987 5 O s
# 39 -2.436659 2 C s 14 -2.207270 1 C s
# 72 -1.998498 3 C s 40 1.437866 2 C px
# 204 -1.268327 9 H s 235 -1.214856 12 H s
# 93 -1.082624 4 Cl s 151 -1.080962 5 O dyy
#
# Vector 214 Occ=0.000000D+00 E= 4.297879D+00
# MO Center= 1.2D-01, -6.0D-02, -6.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.474043 2 C s 39 4.815078 2 C s
# 41 3.204506 2 C py 35 -2.376387 2 C s
# 72 -2.122663 3 C s 14 -1.932640 1 C s
# 204 1.927877 9 H s 45 1.837951 2 C py
# 68 -1.791732 3 C s 56 -1.773557 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.344421D+00
# MO Center= 1.2D-01, -1.0D+00, -3.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.930921 3 C s 14 -2.110939 1 C s
# 68 1.491647 3 C s 184 1.476777 7 H s
# 42 -1.302162 2 C pz 39 1.207364 2 C s
# 38 1.051103 2 C pz 11 -1.038188 1 C px
# 235 -0.962552 12 H s 109 -0.955765 4 Cl s
#
# Vector 216 Occ=0.000000D+00 E= 4.575978D+00
# MO Center= 1.2D-01, 1.6D+00, 8.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.949285 4 Cl s 92 6.338456 4 Cl s
# 119 -4.463464 4 Cl dxx 124 -4.447073 4 Cl dzz
# 122 -4.409372 4 Cl dyy 109 -3.989633 4 Cl s
# 91 -3.676646 4 Cl s 113 -3.133468 4 Cl dxx
# 116 -3.128252 4 Cl dyy 118 -3.140125 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.607207D+00
# MO Center= 5.3D-01, -3.3D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.379941 4 Cl s 72 -2.900237 3 C s
# 43 -2.109588 2 C s 68 -2.058760 3 C s
# 92 1.605894 4 Cl s 205 1.376849 9 H s
# 124 -1.283664 4 Cl dzz 215 1.263699 10 H s
# 119 -1.215156 4 Cl dxx 41 1.171150 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.802658D+00
# MO Center= 6.0D-01, -3.7D-01, 4.8D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.764011 3 C s 14 -2.337787 1 C s
# 43 -1.578002 2 C s 109 -1.576370 4 Cl s
# 38 -1.514363 2 C pz 42 -1.054951 2 C pz
# 67 -0.935212 3 C pz 215 -0.913368 10 H s
# 6 -0.899344 1 C s 9 -0.858158 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.949166D+00
# MO Center= 1.7D-01, -1.1D+00, 3.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.068571 2 C s 72 -3.328698 3 C s
# 39 -1.622596 2 C s 14 -1.584404 1 C s
# 205 -1.427979 9 H s 37 1.219440 2 C py
# 68 1.168859 3 C s 206 -1.092080 9 H s
# 109 1.057204 4 Cl s 10 1.011248 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036342D+00
# MO Center= 4.8D-01, -2.6D-01, 4.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.094094 2 C s 10 -0.953245 1 C s
# 65 0.899827 3 C px 184 0.810024 7 H s
# 224 0.771178 11 H s 43 -0.709505 2 C s
# 7 -0.642151 1 C px 68 -0.643770 3 C s
# 229 -0.638901 11 H pz 217 0.633462 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089658D+00
# MO Center= 4.7D-01, -9.9D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.075717 2 C s 14 -1.253506 1 C s
# 72 -1.162004 3 C s 134 -0.924022 5 O s
# 161 -0.836653 6 O py 162 0.775800 6 O pz
# 45 0.769920 2 C py 17 -0.754461 1 C pz
# 163 -0.710760 6 O s 214 0.707442 10 H s
#
# Vector 222 Occ=0.000000D+00 E= 5.132940D+00
# MO Center= 5.5D-01, -9.1D-01, -8.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.156095 2 C s 196 1.134178 8 H s
# 72 1.060243 3 C s 10 -1.005198 1 C s
# 15 0.934292 1 C px 16 -0.902894 1 C py
# 44 -0.903919 2 C px 161 0.859865 6 O py
# 65 -0.854796 3 C px 46 -0.831947 2 C pz
#
# Vector 223 Occ=0.000000D+00 E= 5.189764D+00
# MO Center= -1.1D+00, -7.2D-01, -6.0D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.861945 1 C s 68 1.541690 3 C s
# 133 -1.543022 5 O pz 46 1.489610 2 C pz
# 129 1.172259 5 O pz 137 1.165872 5 O pz
# 42 -1.051697 2 C pz 10 -0.819129 1 C s
# 45 0.817911 2 C py 109 -0.797955 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.587733D+00
# MO Center= -1.1D+00, -7.3D-01, 4.0D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.522743 2 C s 131 1.547884 5 O px
# 134 -1.441368 5 O s 35 -1.284234 2 C s
# 53 -1.226114 2 C dxx 72 1.085550 3 C s
# 127 -1.055644 5 O px 36 0.952043 2 C px
# 132 0.905351 5 O py 148 0.836615 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617026D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.035900 1 C s 39 -1.339530 2 C s
# 162 1.272261 6 O pz 161 1.061931 6 O py
# 8 0.914198 1 C py 138 -0.880625 5 O s
# 158 -0.875135 6 O pz 6 -0.806249 1 C s
# 177 0.763320 6 O dxx 57 0.753390 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.992457D+00
# MO Center= -7.2D-01, -1.0D+00, -9.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.680473 2 C s 72 -1.975076 3 C s
# 39 -1.541077 2 C s 132 -1.308591 5 O py
# 160 -1.303664 6 O px 41 -1.201629 2 C py
# 234 1.076277 12 H s 204 -1.049693 9 H s
# 151 -1.029659 5 O dyy 244 -1.010449 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.012440D+00
# MO Center= -6.4D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.096414 2 C s 160 -1.441074 6 O px
# 244 -1.336768 13 H s 234 -1.304132 12 H s
# 132 1.220199 5 O py 56 -1.001852 2 C dyy
# 177 0.977076 6 O dxx 156 0.855124 6 O px
# 14 0.806676 1 C s 151 0.789899 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.918637D+00
# MO Center= -5.7D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.807977 2 C s 14 -2.011117 1 C s
# 10 -1.293261 1 C s 146 1.297837 5 O dyz
# 172 -1.067182 6 O dxy 72 -0.926971 3 C s
# 173 0.875292 6 O dxz 152 -0.814371 5 O dyz
# 45 0.783511 2 C py 41 0.755294 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.956164D+00
# MO Center= -6.7D-01, -1.2D+00, -9.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.392416 5 O dyz 43 1.181599 2 C s
# 72 -1.138858 3 C s 39 1.102634 2 C s
# 172 1.027835 6 O dxy 152 -0.898226 5 O dyz
# 173 -0.885185 6 O dxz 10 -0.782394 1 C s
# 178 -0.651871 6 O dxy 57 0.556245 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033061D+00
# MO Center= -6.3D-01, -1.2D+00, -9.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.394053 3 C s 144 1.254134 5 O dxz
# 10 -1.214893 1 C s 150 -0.896275 5 O dxz
# 43 -0.662011 2 C s 55 -0.625627 2 C dxz
# 176 0.585707 6 O dzz 134 -0.579939 5 O s
# 172 -0.581870 6 O dxy 174 -0.573295 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.055188D+00
# MO Center= -4.8D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.160629 1 C s 144 -1.034598 5 O dxz
# 134 -1.029302 5 O s 14 0.993649 1 C s
# 42 -0.796199 2 C pz 150 0.734714 5 O dxz
# 176 0.663605 6 O dzz 174 -0.655699 6 O dyy
# 72 -0.554282 3 C s 175 -0.519103 6 O dyz
#
# Vector 232 Occ=0.000000D+00 E= 7.127501D+00
# MO Center= -1.1D+00, -9.0D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.895001 2 C s 134 1.600889 5 O s
# 143 -1.444333 5 O dxy 43 -1.262580 2 C s
# 234 -1.224420 12 H s 136 1.146217 5 O py
# 149 1.105496 5 O dxy 10 -1.023145 1 C s
# 35 -0.941870 2 C s 54 0.864996 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.174278D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.949864 6 O s 14 -1.671451 1 C s
# 43 1.477593 2 C s 173 1.181500 6 O dxz
# 144 1.121192 5 O dxz 244 -0.996228 13 H s
# 179 -0.908708 6 O dxz 164 -0.886831 6 O px
# 175 -0.888953 6 O dyz 150 -0.870410 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.272051D+00
# MO Center= 1.3D-01, -1.6D+00, -2.0D+00, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.398306 6 O s 43 -2.054920 2 C s
# 175 -1.543850 6 O dyz 181 1.424365 6 O dyz
# 6 -1.291242 1 C s 244 -1.212640 13 H s
# 14 1.123344 1 C s 166 1.120771 6 O pz
# 134 1.077809 5 O s 165 1.066402 6 O py
#
# Vector 235 Occ=0.000000D+00 E= 7.299655D+00
# MO Center= -1.2D+00, -8.6D-01, -2.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.395142 5 O s 43 -2.139614 2 C s
# 135 1.420106 5 O px 40 1.316122 2 C px
# 234 -1.303331 12 H s 35 -1.228029 2 C s
# 153 -1.104036 5 O dzz 143 1.052555 5 O dxy
# 138 1.023694 5 O s 68 -0.955054 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487165D+00
# MO Center= -1.2D+00, -9.0D-01, -3.2D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.458962 2 C s 234 -1.744338 12 H s
# 138 -1.725339 5 O s 135 -1.445224 5 O px
# 39 1.375210 2 C s 136 1.306447 5 O py
# 40 -1.122627 2 C px 151 1.082060 5 O dyy
# 145 -0.992430 5 O dyy 109 -0.980974 4 Cl s
#
# Vector 237 Occ=0.000000D+00 E= 7.496635D+00
# MO Center= -6.1D-02, -1.5D+00, -1.8D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.257869 2 C s 244 1.914318 13 H s
# 164 1.612291 6 O px 72 -1.409946 3 C s
# 14 -1.340814 1 C s 171 1.042823 6 O dxx
# 177 -1.035855 6 O dxx 10 -0.964998 1 C s
# 45 0.947655 2 C py 250 0.948776 13 H px
#
# Vector 238 Occ=0.000000D+00 E= 8.757115D+00
# MO Center= 4.8D-01, 6.6D-02, 1.2D+00, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.080150 3 C s 64 6.004051 3 C s
# 76 -3.129726 3 C dxx 79 -3.123021 3 C dyy
# 81 -3.117373 3 C dzz 82 -2.753344 3 C dxx
# 87 -2.736807 3 C dzz 85 -2.685428 3 C dyy
# 10 -2.096188 1 C s 72 1.936566 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839365D+00
# MO Center= 3.4D-01, -7.0D-01, -4.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.588672 1 C s 39 -7.578656 2 C s
# 6 3.737147 1 C s 35 -3.494641 2 C s
# 68 2.977659 3 C s 27 -2.336126 1 C dyy
# 56 2.303402 2 C dyy 18 -2.267712 1 C dxx
# 21 -2.275963 1 C dyy 24 -2.267140 1 C dxx
#
# Vector 240 Occ=0.000000D+00 E= 8.844121D+00
# MO Center= 2.8D-01, -7.5D-01, -4.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.897501 2 C s 10 4.857078 1 C s
# 6 4.255854 1 C s 43 -4.202049 2 C s
# 14 4.100580 1 C s 35 3.948796 2 C s
# 56 -2.560785 2 C dyy 58 -2.433178 2 C dzz
# 47 -2.408420 2 C dxx 52 -2.414179 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434152D+01
# MO Center= 9.1D-02, 1.9D+00, 9.2D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.351755 4 Cl s 92 4.869890 4 Cl s
# 90 -3.142702 4 Cl s 113 -2.636903 4 Cl dxx
# 116 -2.644237 4 Cl dyy 118 -2.636563 4 Cl dzz
# 119 -2.110966 4 Cl dxx 124 -2.111685 4 Cl dzz
# 122 -2.077771 4 Cl dyy 109 -1.635321 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776722D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.702933 6 O s 163 6.195297 6 O s
# 43 -5.159284 2 C s 14 4.971803 1 C s
# 174 -3.306701 6 O dyy 176 -3.304666 6 O dzz
# 171 -3.286861 6 O dxx 167 -3.115405 6 O s
# 182 -2.719443 6 O dzz 180 -2.705404 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781823D+01
# MO Center= -1.4D+00, -7.7D-01, 1.3D-02, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.623653 5 O s 134 6.569560 5 O s
# 43 5.856737 2 C s 138 -3.910578 5 O s
# 142 -3.303706 5 O dxx 147 -3.313019 5 O dzz
# 145 -3.296429 5 O dyy 14 -3.039982 1 C s
# 148 -2.795931 5 O dxx 153 -2.775639 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602179D+01
# MO Center= 9.2D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.230133 4 Cl px 94 3.204942 4 Cl px
# 100 -2.308558 4 Cl px 103 1.268283 4 Cl px
# 99 -1.160405 4 Cl pz 96 -1.151354 4 Cl pz
# 102 0.829489 4 Cl pz 106 -0.618437 4 Cl px
# 105 -0.457126 4 Cl pz 196 -0.445421 8 H s
#
# Vector 245 Occ=0.000000D+00 E= 2.615281D+01
# MO Center= 9.2D-02, 1.9D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.430235 2 C s 99 -3.263652 4 Cl pz
# 96 -3.242015 4 Cl pz 102 2.354610 4 Cl pz
# 72 -2.046709 3 C s 39 -1.891258 2 C s
# 14 -1.799077 1 C s 105 -1.329780 4 Cl pz
# 97 -1.120918 4 Cl px 94 -1.113554 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717823D+01
# MO Center= 1.0D-01, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.525608 4 Cl py 98 3.515562 4 Cl py
# 101 -2.755068 4 Cl py 104 2.019490 4 Cl py
# 39 1.766191 2 C s 68 1.747471 3 C s
# 93 -1.144673 4 Cl s 70 0.901980 3 C py
# 92 0.783604 4 Cl s 134 -0.714440 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504656D+01
# MO Center= 4.2D-01, -2.6D-02, 1.1D+00, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.698435 3 C s 64 5.186505 3 C s
# 39 4.410185 2 C s 60 -4.224769 3 C s
# 43 -3.499151 2 C s 14 3.001587 1 C s
# 85 -2.874939 3 C dyy 87 -2.721374 3 C dzz
# 82 -2.704906 3 C dxx 79 -2.612001 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550770D+01
# MO Center= 5.0D-01, -6.4D-01, -7.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.358910 1 C s 39 6.776811 2 C s
# 6 4.699690 1 C s 2 -3.876637 1 C s
# 68 -3.592737 3 C s 14 3.519417 1 C s
# 43 -3.082020 2 C s 24 -2.680196 1 C dxx
# 29 -2.676405 1 C dzz 27 -2.496691 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587458D+01
# MO Center= 1.9D-01, -7.2D-01, -1.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.663879 2 C s 10 -7.026445 1 C s
# 68 -3.901129 3 C s 31 -3.756782 2 C s
# 35 3.770978 2 C s 56 -3.025904 2 C dyy
# 53 -2.895724 2 C dxx 58 -2.841663 2 C dzz
# 2 2.411948 1 C s 50 -2.328876 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731057D+01
# MO Center= 8.3D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.934706 6 O s 159 5.144144 6 O s
# 14 4.802684 1 C s 43 -4.474908 2 C s
# 155 -4.179204 6 O s 167 -3.247664 6 O s
# 154 2.607003 6 O s 180 -2.373872 6 O dyy
# 182 -2.382039 6 O dzz 177 -2.355023 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771730D+01
# MO Center= -1.3D+00, -8.3D-01, -1.3D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.479619 2 C s 134 6.478139 5 O s
# 130 5.106013 5 O s 14 -4.381085 1 C s
# 138 -4.261820 5 O s 126 -4.211313 5 O s
# 125 2.614001 5 O s 148 -2.508760 5 O dxx
# 151 -2.465139 5 O dyy 153 -2.471126 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211146D+02
# MO Center= 9.1D-02, 1.9D+00, 9.2D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766593 4 Cl s
# 88 -1.555297 4 Cl s 93 1.200718 4 Cl s
# 92 1.088740 4 Cl s 91 0.776470 4 Cl s
# 113 -0.623601 4 Cl dxx 116 -0.624999 4 Cl dyy
# 118 -0.623525 4 Cl dzz 119 -0.468989 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.03501711 y = 0.11039886 z = 0.04822656
#
# moments of inertia (a.u.)
# ------------------
# 1222.178595568248 -47.366806048563 19.498858809075
# -47.366806048563 722.232067844170 -445.733083324155
# 19.498858809075 -445.733083324155 868.447633643924
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.212206 0.426265 0.426265 -0.640324
# 1 0 1 0 0.127926 -0.330562 -0.330562 0.789050
# 1 0 0 1 0.589633 -0.349236 -0.349236 1.288106
#
# 2 2 0 0 -31.917040 -70.114253 -70.114253 108.311466
# 2 1 1 0 -1.147553 -11.712798 -11.712798 22.278043
# 2 1 0 1 2.919134 5.304449 5.304449 -7.689764
# 2 0 2 0 -36.655827 -192.849370 -192.849370 349.042913
# 2 0 1 1 -3.906908 -114.219976 -114.219976 224.533044
# 2 0 0 2 -34.610780 -164.323920 -164.323920 294.037061
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.248784 -1.236697 -2.186815 0.000250 0.000377 -0.000205
# 2 C -0.064210 -1.561154 0.363041 -0.000244 -0.000188 0.000124
# 3 C 0.884664 0.193819 2.426312 0.000022 -0.000307 0.000029
# 4 Cl 0.172821 3.504014 1.746841 0.000021 0.000133 -0.000009
# 5 O -2.738822 -1.419874 0.065288 -0.000005 0.000050 0.000353
# 6 O 0.393012 -3.073761 -3.940062 -0.000104 0.000068 0.000126
# 7 H 3.279861 -1.519401 -1.981239 0.000014 -0.000162 -0.000046
# 8 H 0.935882 0.678393 -2.904106 -0.000082 -0.000028 0.000008
# 9 H 0.297811 -3.486426 1.020229 0.000134 -0.000018 -0.000071
# 10 H 2.921354 0.075438 2.649173 -0.000068 -0.000008 0.000063
# 11 H -0.043428 -0.206715 4.209429 -0.000029 0.000164 -0.000072
# 12 H -3.191727 0.333971 -0.149603 0.000031 -0.000033 -0.000249
# 13 H -1.426973 -3.081170 -3.869113 0.000060 -0.000046 -0.000051
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 98.15 |
# ----------------------------------------
# | WALL | 0.12 | 98.12 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 8 -729.30247942 -3.9D-06 0.00023 0.00005 0.00214 0.00669 3516.6
# ok ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52739 0.00023
# 2 Stretch 1 6 1.41806 -0.00005
# 3 Stretch 1 7 1.09060 0.00003
# 4 Stretch 1 8 1.09477 -0.00001
# 5 Stretch 2 3 1.51878 -0.00002
# 6 Stretch 2 5 1.42605 -0.00004
# 7 Stretch 2 9 1.09344 0.00002
# 8 Stretch 3 4 1.82745 0.00012
# 9 Stretch 3 10 1.08601 -0.00006
# 10 Stretch 3 11 1.08466 -0.00008
# 11 Stretch 5 12 0.96526 -0.00001
# 12 Stretch 6 13 0.96383 -0.00006
# 13 Bend 1 2 3 114.57926 -0.00002
# 14 Bend 1 2 5 110.36390 0.00001
# 15 Bend 1 2 9 107.81896 0.00001
# 16 Bend 1 6 13 107.24191 0.00007
# 17 Bend 2 1 6 110.83346 -0.00005
# 18 Bend 2 1 7 110.16766 0.00004
# 19 Bend 2 1 8 109.97148 -0.00001
# 20 Bend 2 3 4 112.11862 0.00003
# 21 Bend 2 3 10 111.77081 0.00002
# 22 Bend 2 3 11 110.86727 0.00004
# 23 Bend 2 5 12 108.05033 -0.00000
# 24 Bend 3 2 5 112.05522 -0.00002
# 25 Bend 3 2 9 106.44945 0.00000
# 26 Bend 4 3 10 106.33321 -0.00003
# 27 Bend 4 3 11 105.37525 -0.00005
# 28 Bend 5 2 9 104.94407 0.00001
# 29 Bend 6 1 7 106.61544 -0.00002
# 30 Bend 6 1 8 111.06677 0.00002
# 31 Bend 7 1 8 108.09662 0.00003
# 32 Bend 10 3 11 110.09732 -0.00002
# 33 Torsion 1 2 3 4 65.86919 -0.00003
# 34 Torsion 1 2 3 10 -53.41887 -0.00002
# 35 Torsion 1 2 3 11 -176.66432 -0.00004
# 36 Torsion 1 2 5 12 -76.56960 0.00009
# 37 Torsion 2 1 6 13 48.21053 -0.00001
# 38 Torsion 3 2 1 6 175.38256 0.00001
# 39 Torsion 3 2 1 7 57.62710 0.00005
# 40 Torsion 3 2 1 8 -61.42188 -0.00001
# 41 Torsion 3 2 5 12 52.41377 0.00007
# 42 Torsion 4 3 2 5 -60.87057 -0.00002
# 43 Torsion 4 3 2 9 -175.05861 -0.00003
# 44 Torsion 5 2 1 6 -57.01207 -0.00001
# 45 Torsion 5 2 1 7 -174.76753 0.00002
# 46 Torsion 5 2 1 8 66.18350 -0.00004
# 47 Torsion 5 2 3 10 179.84136 -0.00001
# 48 Torsion 5 2 3 11 56.59592 -0.00003
# 49 Torsion 6 1 2 9 57.08200 0.00001
# 50 Torsion 7 1 2 9 -60.67346 0.00005
# 51 Torsion 7 1 6 13 168.11228 -0.00001
# 52 Torsion 8 1 2 9 -179.72244 -0.00001
# 53 Torsion 8 1 6 13 -74.35084 0.00002
# 54 Torsion 9 2 3 10 65.65333 -0.00002
# 55 Torsion 9 2 3 11 -57.59212 -0.00004
# 56 Torsion 9 2 5 12 167.52377 0.00007
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 3516.3
# Time prior to 1st pass: 3516.4
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024762654 -1.04D+03 4.90D-05 3.61D-05 3549.8
# d= 0,ls=0.0,diis 2 -729.3024816567 -5.39D-06 1.00D-05 1.97D-06 3583.3
# d= 0,ls=0.0,diis 3 -729.3024814490 2.08D-07 6.07D-06 4.62D-06 3616.8
#
#
# Total DFT energy = -729.302481448997
# One electron energy = -1616.274206057104
# Coulomb energy = 641.849049247277
# Exchange-Corr. energy = -64.376605579772
# Nuclear repulsion energy = 309.499280940601
#
# Numeric. integr. density = 57.999968414999
#
# Total iterative time = 100.4s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015595D+02
# MO Center= 8.9D-02, 1.9D+00, 9.2D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915308D+01
# MO Center= -1.4D+00, -7.5D-01, 3.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037248 5 O s 43 0.034772 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913412D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.037952 2 C s 163 0.034510 6 O s
# 14 0.034224 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025315D+01
# MO Center= 3.4D-01, -1.3D-01, 1.0D+00, r^2= 4.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.488359 3 C s 60 0.391653 3 C s
# 30 0.284577 2 C s 31 0.228087 2 C s
# 68 0.053379 3 C s 39 0.046227 2 C s
# 64 0.027893 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025287D+01
# MO Center= 9.3D-02, -5.9D-01, 4.7D-01, r^2= 4.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.488469 2 C s 31 0.391365 2 C s
# 59 -0.284596 3 C s 60 -0.228122 3 C s
# 39 0.076161 2 C s 68 -0.043704 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023046D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453002 1 C s
# 10 0.071394 1 C s 6 0.028620 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473594D+00
# MO Center= 8.9D-02, 1.9D+00, 9.2D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237828D+00
# MO Center= 8.9D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.183568 4 Cl py 98 0.320051 4 Cl py
# 94 -0.256594 4 Cl px 96 -0.234088 4 Cl pz
# 97 -0.069384 4 Cl px 99 -0.063296 4 Cl pz
# 101 0.050834 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228586D+00
# MO Center= 8.9D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.891098 4 Cl px 96 0.779682 4 Cl pz
# 95 0.347405 4 Cl py 97 0.240883 4 Cl px
# 99 0.210767 4 Cl pz 98 0.093914 4 Cl py
# 100 0.037652 4 Cl px 102 0.032936 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228156D+00
# MO Center= 8.9D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.927327 4 Cl pz 94 -0.814074 4 Cl px
# 99 0.250674 4 Cl pz 97 -0.220059 4 Cl px
# 102 0.039144 4 Cl pz 100 -0.034368 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057481D+00
# MO Center= -9.3D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.448275 5 O s 134 0.296550 5 O s
# 159 0.203878 6 O s 35 0.159251 2 C s
# 126 -0.151836 5 O s 163 0.132409 6 O s
# 125 -0.098501 5 O s 6 0.092572 1 C s
# 233 0.079541 12 H s 155 -0.069341 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026292D+00
# MO Center= -1.4D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469170 6 O s 163 0.301944 6 O s
# 130 -0.233202 5 O s 155 -0.157757 6 O s
# 134 -0.155645 5 O s 6 0.123950 1 C s
# 154 -0.102291 6 O s 43 -0.100822 2 C s
# 243 0.083051 13 H s 126 0.078581 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.720758D-01
# MO Center= 1.9D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.555988 4 Cl s 91 -0.311442 4 Cl s
# 64 0.270548 3 C s 93 0.211209 4 Cl s
# 90 -0.172630 4 Cl s 130 -0.101640 5 O s
# 60 -0.094920 3 C s 109 0.095225 4 Cl s
# 35 0.087713 2 C s 89 0.084552 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.753742D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.343815 4 Cl s 35 -0.306430 2 C s
# 6 -0.210320 1 C s 91 -0.191279 4 Cl s
# 64 -0.168511 3 C s 43 0.146249 2 C s
# 93 0.144084 4 Cl s 130 0.136044 5 O s
# 159 0.110949 6 O s 31 0.108384 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.937216D-01
# MO Center= 4.4D-01, -2.6D-01, -8.3D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318836 1 C s 64 -0.291107 3 C s
# 92 0.231655 4 Cl s 91 -0.130170 4 Cl s
# 159 -0.127907 6 O s 93 0.121152 4 Cl s
# 68 -0.112838 3 C s 2 -0.110216 1 C s
# 38 -0.109669 2 C pz 60 0.099683 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.280748D-01
# MO Center= -1.6D-01, -5.1D-01, 2.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252392 2 C s 64 -0.207510 3 C s
# 43 -0.181093 2 C s 6 -0.167623 1 C s
# 92 0.158572 4 Cl s 131 0.140905 5 O px
# 132 -0.127928 5 O py 234 -0.101875 12 H s
# 93 0.099174 4 Cl s 127 0.095743 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.411085D-01
# MO Center= -2.7D-02, -8.7D-01, -7.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.207340 6 O px 156 0.143392 6 O px
# 43 0.136728 2 C s 164 0.133945 6 O px
# 244 -0.130052 13 H s 132 -0.120893 5 O py
# 8 -0.114523 1 C py 9 -0.113506 1 C pz
# 37 -0.111647 2 C py 67 0.107001 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.105765D-01
# MO Center= -1.3D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.170970 5 O px 36 0.158379 2 C px
# 135 -0.131501 5 O px 127 -0.116144 5 O px
# 132 0.112034 5 O py 8 -0.109987 1 C py
# 234 0.109411 12 H s 32 0.108265 2 C px
# 194 -0.107141 8 H s 204 0.099269 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.015961D-01
# MO Center= 1.4D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.203254 3 C px 214 0.161924 10 H s
# 61 0.144367 3 C px 38 -0.126066 2 C pz
# 69 0.123810 3 C px 14 -0.121229 1 C s
# 134 0.121300 5 O s 213 0.120182 10 H s
# 132 -0.117956 5 O py 37 -0.113652 2 C py
#
# Vector 20 Occ=2.000000D+00 E=-4.626943D-01
# MO Center= 2.2D-01, -4.3D-01, -4.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.151004 1 C py 104 0.149668 4 Cl py
# 160 -0.134609 6 O px 162 -0.120715 6 O pz
# 7 0.117751 1 C px 194 0.105903 8 H s
# 4 0.104346 1 C py 38 0.097347 2 C pz
# 95 -0.097026 4 Cl py 67 0.095712 3 C pz
#
# Vector 21 Occ=2.000000D+00 E=-4.594967D-01
# MO Center= 1.5D-01, -3.6D-01, 3.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.167517 3 C pz 224 0.154948 11 H s
# 65 -0.119203 3 C px 63 0.116539 3 C pz
# 223 0.116993 11 H s 71 0.115776 3 C pz
# 162 0.115753 6 O pz 7 -0.109837 1 C px
# 166 0.096843 6 O pz 38 -0.095216 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.360429D-01
# MO Center= 5.4D-01, -2.0D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.222568 4 Cl py 161 0.171246 6 O py
# 7 -0.156297 1 C px 184 -0.147977 7 H s
# 95 -0.145318 4 Cl py 66 -0.134561 3 C py
# 165 0.135122 6 O py 9 -0.133765 1 C pz
# 93 0.126076 4 Cl s 157 0.116227 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042318D-01
# MO Center= -1.7D-01, -1.1D-01, 2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.271601 4 Cl py 131 0.191198 5 O px
# 95 -0.176319 4 Cl py 135 0.156990 5 O px
# 101 0.131638 4 Cl py 127 0.130018 5 O px
# 107 0.127238 4 Cl py 93 0.117218 4 Cl s
# 161 -0.113279 6 O py 66 -0.105726 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.670808D-01
# MO Center= -3.0D-01, -6.7D-01, -1.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.259317 2 C s 72 -0.203699 3 C s
# 132 0.186695 5 O py 162 -0.163411 6 O pz
# 204 0.162536 9 H s 37 -0.160025 2 C py
# 136 0.150162 5 O py 134 -0.147996 5 O s
# 166 -0.144887 6 O pz 128 0.131209 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.540212D-01
# MO Center= -1.4D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.184140 6 O px 163 -0.184600 6 O s
# 133 0.172675 5 O pz 137 0.157520 5 O pz
# 162 0.157692 6 O pz 164 -0.141015 6 O px
# 166 0.135213 6 O pz 159 -0.130534 6 O s
# 132 0.129825 5 O py 156 -0.129522 6 O px
#
# Vector 26 Occ=2.000000D+00 E=-3.280700D-01
# MO Center= -4.0D-02, 1.2D+00, 6.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.405592 2 C s 105 0.406756 4 Cl pz
# 108 0.282689 4 Cl pz 96 -0.253297 4 Cl pz
# 103 0.226713 4 Cl px 102 0.191767 4 Cl pz
# 72 -0.182207 3 C s 106 0.159458 4 Cl px
# 104 0.155555 4 Cl py 14 -0.142113 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.210495D-01
# MO Center= 1.1D-01, 1.3D+00, 6.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.418731 4 Cl px 106 0.289749 4 Cl px
# 105 -0.282146 4 Cl pz 94 -0.260068 4 Cl px
# 100 0.197226 4 Cl px 108 -0.197585 4 Cl pz
# 96 0.175720 4 Cl pz 102 -0.133478 4 Cl pz
# 196 0.114742 8 H s 43 -0.103064 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.146919D-01
# MO Center= -4.8D-01, -4.2D-01, -2.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.301573 5 O pz 137 0.291614 5 O pz
# 103 -0.210910 4 Cl px 129 0.208673 5 O pz
# 72 0.198078 3 C s 43 -0.159598 2 C s
# 161 -0.156774 6 O py 106 -0.148900 4 Cl px
# 165 -0.135786 6 O py 94 0.130418 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.806154D-01
# MO Center= 6.1D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.280591 2 C s 162 0.249586 6 O pz
# 166 0.244896 6 O pz 161 -0.224195 6 O py
# 165 -0.209823 6 O py 14 -0.203410 1 C s
# 158 0.172839 6 O pz 105 0.160687 4 Cl pz
# 157 -0.154460 6 O py 137 -0.142809 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.863499D-02
# MO Center= 2.1D-01, 7.0D-01, 9.5D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.750744 3 C s 109 -2.206248 4 Cl s
# 43 -1.190778 2 C s 74 1.106475 3 C py
# 111 0.881040 4 Cl py 216 -0.770288 10 H s
# 196 0.625708 8 H s 68 0.554478 3 C s
# 45 -0.523204 2 C py 236 0.475508 12 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.582800D-02
# MO Center= 3.0D-01, -2.2D-01, 7.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.302016 1 C s 72 3.235262 3 C s
# 43 -1.510688 2 C s 226 -1.195169 11 H s
# 206 -0.947943 9 H s 216 -0.933912 10 H s
# 45 -0.800060 2 C py 196 -0.696520 8 H s
# 186 -0.543817 7 H s 236 -0.487768 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 6.935082D-03
# MO Center= -3.9D-01, -2.4D-02, -5.4D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.585898 10 H s 72 1.259636 3 C s
# 109 -1.107673 4 Cl s 73 -1.039858 3 C px
# 246 -0.986655 13 H s 46 -0.953633 2 C pz
# 236 -0.876538 12 H s 111 0.629627 4 Cl py
# 186 0.604653 7 H s 196 -0.575166 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.151374D-02
# MO Center= 4.4D-01, -5.3D-01, 4.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.857064 1 C s 226 2.604045 11 H s
# 43 -2.361282 2 C s 186 -1.835061 7 H s
# 72 -1.370261 3 C s 45 -1.096048 2 C py
# 73 1.097079 3 C px 206 -1.079887 9 H s
# 216 -0.835388 10 H s 236 0.809444 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.341718D-02
# MO Center= 4.2D-01, -1.2D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.891638 9 H s 45 2.283183 2 C py
# 43 -2.046544 2 C s 216 -1.306329 10 H s
# 186 -0.998450 7 H s 196 -0.983670 8 H s
# 14 0.820247 1 C s 205 0.764160 9 H s
# 73 0.725557 3 C px 226 0.634561 11 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.522681D-02
# MO Center= 2.5D-01, 5.2D-01, -2.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.467166 1 C s 43 -7.916412 2 C s
# 196 -4.076522 8 H s 226 -3.413735 11 H s
# 216 2.985221 10 H s 45 -1.955487 2 C py
# 72 1.942296 3 C s 73 -1.849152 3 C px
# 236 1.611384 12 H s 15 -1.369862 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.781545D-02
# MO Center= 6.5D-01, -3.6D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.305286 2 C s 72 -11.588931 3 C s
# 216 3.246538 10 H s 186 -2.869412 7 H s
# 75 2.614077 3 C pz 45 2.151025 2 C py
# 246 1.727994 13 H s 15 1.587020 1 C px
# 109 1.331032 4 Cl s 236 -1.258672 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.772252D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.980744 9 H s 186 3.899858 7 H s
# 196 -3.459199 8 H s 43 3.291238 2 C s
# 226 3.195128 11 H s 45 -2.778334 2 C py
# 14 -2.334978 1 C s 75 -1.569236 3 C pz
# 16 1.429327 1 C py 17 -1.359013 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.366586D-02
# MO Center= 5.2D-01, -3.2D-01, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.249188 3 C s 43 -8.712626 2 C s
# 44 -2.718209 2 C px 75 -2.509143 3 C pz
# 186 -2.363517 7 H s 15 2.074121 1 C px
# 109 -1.906378 4 Cl s 45 -1.865229 2 C py
# 196 1.731728 8 H s 73 -1.476583 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.093896D-02
# MO Center= 2.0D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.698628 3 C s 109 -4.418530 4 Cl s
# 43 -3.168461 2 C s 111 2.403759 4 Cl py
# 74 2.261010 3 C py 73 -1.448081 3 C px
# 226 -1.423941 11 H s 44 1.359734 2 C px
# 196 -1.327200 8 H s 206 1.193737 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.048056D-02
# MO Center= 2.5D-01, -3.2D-01, 4.3D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.793588 2 C s 14 -8.738099 1 C s
# 72 -7.102470 3 C s 45 5.225665 2 C py
# 206 3.545910 9 H s 75 2.684190 3 C pz
# 138 -2.590959 5 O s 17 -2.575433 1 C pz
# 73 2.239751 3 C px 15 2.020070 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.031363D-02
# MO Center= -1.2D-01, 3.5D-01, -1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.674906 1 C s 43 -4.737378 2 C s
# 15 -3.591038 1 C px 17 3.369545 1 C pz
# 46 2.430656 2 C pz 167 -2.356227 6 O s
# 206 -1.919656 9 H s 72 -1.868084 3 C s
# 138 -1.654622 5 O s 45 -1.600794 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 9.551187D-02
# MO Center= -1.5D-01, -4.4D-01, -5.1D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.729397 2 C s 14 -8.973591 1 C s
# 72 -8.246125 3 C s 75 4.310226 3 C pz
# 16 2.846365 1 C py 167 2.401543 6 O s
# 186 2.333677 7 H s 216 -2.281930 10 H s
# 44 2.078211 2 C px 246 2.039034 13 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.001148D-01
# MO Center= 2.9D-01, -3.2D-01, 4.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.427352 7 H s 206 -4.324026 9 H s
# 14 4.264560 1 C s 43 3.744260 2 C s
# 216 -3.024808 10 H s 72 -2.841498 3 C s
# 75 2.583348 3 C pz 109 2.588752 4 Cl s
# 15 -2.313630 1 C px 17 2.274443 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089349D-01
# MO Center= 9.2D-01, -2.8D-01, 7.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.981956 3 C s 43 4.638396 2 C s
# 206 -3.478679 9 H s 45 -3.231426 2 C py
# 186 -2.917427 7 H s 15 2.688079 1 C px
# 14 -2.152269 1 C s 226 -2.154910 11 H s
# 216 -2.098389 10 H s 73 1.558346 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.120776D-01
# MO Center= -6.9D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.984286 3 C s 43 7.484626 2 C s
# 44 2.892433 2 C px 236 2.731574 12 H s
# 14 -2.477664 1 C s 110 1.832287 4 Cl px
# 206 -1.691318 9 H s 112 1.596144 4 Cl pz
# 109 1.235959 4 Cl s 73 -0.868164 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164195D-01
# MO Center= 7.6D-01, 1.9D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.831857 3 C s 43 -7.258450 2 C s
# 14 3.655168 1 C s 16 -3.560966 1 C py
# 216 -2.942375 10 H s 196 2.915535 8 H s
# 109 -2.726103 4 Cl s 186 -2.687974 7 H s
# 236 1.734504 12 H s 206 -1.633537 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.196721D-01
# MO Center= 3.2D-02, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.782942 2 C s 72 -17.595817 3 C s
# 46 9.567507 2 C pz 45 7.217429 2 C py
# 74 5.409018 3 C py 73 5.171643 3 C px
# 216 -3.949977 10 H s 14 -3.580135 1 C s
# 109 -2.387951 4 Cl s 186 2.273905 7 H s
#
# Vector 48 Occ=0.000000D+00 E= 1.262709D-01
# MO Center= 1.0D+00, -3.9D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.199494 3 C s 73 -5.571603 3 C px
# 226 -5.576611 11 H s 14 -5.247156 1 C s
# 216 4.923359 10 H s 186 4.242146 7 H s
# 45 -4.153801 2 C py 206 -3.707510 9 H s
# 43 3.285417 2 C s 44 3.057900 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.281559D-01
# MO Center= 1.9D-01, 1.3D-01, 1.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 4.636900 9 H s 196 -4.569203 8 H s
# 45 4.361269 2 C py 46 -4.319898 2 C pz
# 226 -3.607433 11 H s 74 -3.471529 3 C py
# 109 3.453046 4 Cl s 73 -3.358456 3 C px
# 17 -2.972084 1 C pz 186 -2.945427 7 H s
#
# Vector 50 Occ=0.000000D+00 E= 1.383546D-01
# MO Center= 2.2D-02, 5.2D-01, -8.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.873790 1 C s 43 -23.069846 2 C s
# 46 9.838512 2 C pz 196 -8.457181 8 H s
# 15 -5.306603 1 C px 45 -3.575841 2 C py
# 74 3.211172 3 C py 167 -3.062342 6 O s
# 17 2.338165 1 C pz 236 2.300900 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441546D-01
# MO Center= 4.1D-01, -7.5D-01, 8.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.550582 2 C s 72 -31.958077 3 C s
# 206 -7.528479 9 H s 109 7.453271 4 Cl s
# 14 -4.946416 1 C s 226 4.649041 11 H s
# 44 4.357756 2 C px 196 -3.690073 8 H s
# 46 3.476065 2 C pz 17 -3.052186 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.497935D-01
# MO Center= 8.1D-01, -6.3D-01, 3.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.867097 3 C s 14 -16.149740 1 C s
# 45 -7.646611 2 C py 186 7.595688 7 H s
# 43 -6.833119 2 C s 46 -6.806070 2 C pz
# 75 -6.802711 3 C pz 17 -6.004991 1 C pz
# 226 5.953723 11 H s 216 -5.867009 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.649313D-01
# MO Center= 1.1D-01, -3.8D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.541272 2 C s 14 18.446230 1 C s
# 72 -8.299038 3 C s 46 7.547664 2 C pz
# 109 7.201579 4 Cl s 17 5.279837 1 C pz
# 138 4.141137 5 O s 45 -3.882692 2 C py
# 75 3.368684 3 C pz 226 -2.874026 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.741806D-01
# MO Center= 3.0D-01, -1.1D-01, -1.6D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.422040 2 C s 14 -20.671920 1 C s
# 72 -12.464857 3 C s 44 6.227552 2 C px
# 75 5.676546 3 C pz 74 5.527945 3 C py
# 17 -4.821594 1 C pz 196 -4.621528 8 H s
# 109 -4.558226 4 Cl s 45 3.584017 2 C py
#
# Vector 55 Occ=0.000000D+00 E= 1.771954D-01
# MO Center= 5.0D-01, -1.7D-01, 3.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.450066 2 C s 109 -14.941835 4 Cl s
# 14 -13.225321 1 C s 74 8.053173 3 C py
# 44 7.088550 2 C px 72 5.996597 3 C s
# 17 -5.156134 1 C pz 196 -4.897747 8 H s
# 111 4.587187 4 Cl py 16 4.298076 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.841479D-01
# MO Center= 2.1D-02, -9.6D-01, -9.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.506032 2 C s 14 -17.450586 1 C s
# 72 -13.648233 3 C s 45 8.332751 2 C py
# 15 5.134052 1 C px 186 -5.016298 7 H s
# 17 -4.103766 1 C pz 206 3.640115 9 H s
# 196 3.616697 8 H s 16 -2.617002 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.013406D-01
# MO Center= -1.4D-01, -4.4D-01, -3.6D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.253328 2 C s 72 -17.350154 3 C s
# 14 -5.194013 1 C s 73 4.656038 3 C px
# 46 4.623757 2 C pz 75 4.255509 3 C pz
# 45 3.839075 2 C py 216 -3.274241 10 H s
# 74 3.100523 3 C py 196 2.951616 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.177731D-01
# MO Center= 1.7D-01, -4.7D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.481130 2 C s 72 -19.741109 3 C s
# 74 7.444921 3 C py 109 -6.747371 4 Cl s
# 45 6.514742 2 C py 46 4.692241 2 C pz
# 75 4.685149 3 C pz 44 3.771218 2 C px
# 10 3.459688 1 C s 14 -3.388231 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.244138D-01
# MO Center= -3.6D-01, -2.7D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.499964 2 C s 14 -23.312470 1 C s
# 72 -18.102480 3 C s 109 6.903231 4 Cl s
# 39 -5.444994 2 C s 46 -5.379446 2 C pz
# 45 4.646443 2 C py 17 -4.472011 1 C pz
# 15 3.836737 1 C px 235 -3.316728 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.290288D-01
# MO Center= -2.1D-01, -6.8D-01, -5.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.330780 1 C s 43 -18.858564 2 C s
# 46 8.119153 2 C pz 17 5.733929 1 C pz
# 72 -5.392516 3 C s 109 -4.071269 4 Cl s
# 45 2.884082 2 C py 93 2.488815 4 Cl s
# 75 2.396894 3 C pz 205 2.406460 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.384847D-01
# MO Center= 5.6D-02, -7.4D-01, -6.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.616289 3 C s 43 15.518043 2 C s
# 14 -9.156497 1 C s 10 -5.823738 1 C s
# 46 5.839025 2 C pz 73 5.591326 3 C px
# 226 4.656717 11 H s 39 4.445126 2 C s
# 109 3.220081 4 Cl s 74 3.074708 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.490182D-01
# MO Center= 2.0D-01, -2.9D-01, -1.3D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.784150 1 C s 43 -23.712769 2 C s
# 72 9.111222 3 C s 68 6.106521 3 C s
# 45 -5.549269 2 C py 17 4.261401 1 C pz
# 39 -4.216486 2 C s 15 -3.748555 1 C px
# 109 3.253835 4 Cl s 46 3.230481 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.558431D-01
# MO Center= -2.0D-01, -7.2D-01, -7.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.030066 3 C s 43 -17.549431 2 C s
# 109 -6.974737 4 Cl s 75 -5.633076 3 C pz
# 45 -4.831339 2 C py 44 -3.274138 2 C px
# 215 -2.202485 10 H s 195 2.091887 8 H s
# 138 2.061768 5 O s 15 1.981268 1 C px
#
# Vector 64 Occ=0.000000D+00 E= 2.676872D-01
# MO Center= 7.2D-02, -9.2D-01, 4.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.868779 3 C s 14 -18.384379 1 C s
# 109 -8.163135 4 Cl s 46 -7.410274 2 C pz
# 206 7.035928 9 H s 45 6.325861 2 C py
# 43 -4.745098 2 C s 205 4.255996 9 H s
# 75 -4.226670 3 C pz 216 -4.162213 10 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.697348D-01
# MO Center= -7.4D-02, -3.2D-01, -8.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 27.036641 3 C s 14 -23.284991 1 C s
# 109 -8.116530 4 Cl s 46 -5.864885 2 C pz
# 75 -4.939998 3 C pz 17 -4.892970 1 C pz
# 195 4.306162 8 H s 45 -2.837692 2 C py
# 196 2.787727 8 H s 215 -2.765423 10 H s
#
# Vector 66 Occ=0.000000D+00 E= 2.913031D-01
# MO Center= 2.1D-01, -7.5D-01, -6.2D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.341660 3 C s 43 -25.439297 2 C s
# 109 -13.745692 4 Cl s 45 -5.839848 2 C py
# 15 -5.056708 1 C px 73 -4.713874 3 C px
# 75 -4.610315 3 C pz 225 -3.715555 11 H s
# 186 3.637055 7 H s 74 3.525979 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014903D-01
# MO Center= 2.5D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.986366 2 C s 14 -12.673184 1 C s
# 72 -8.706890 3 C s 17 -7.643499 1 C pz
# 44 6.770473 2 C px 196 -5.315088 8 H s
# 74 5.253019 3 C py 186 4.773025 7 H s
# 46 4.186933 2 C pz 15 -3.847468 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154369D-01
# MO Center= 1.5D-02, -7.6D-01, -2.7D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.099652 3 C s 109 -11.229413 4 Cl s
# 43 9.883681 2 C s 45 6.433159 2 C py
# 46 -5.353637 2 C pz 14 -5.321839 1 C s
# 206 4.494635 9 H s 215 -3.650272 10 H s
# 44 3.498550 2 C px 185 -3.394139 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.470527D-01
# MO Center= -2.6D-01, -1.6D+00, -4.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.825943 1 C s 43 -19.159669 2 C s
# 45 9.558817 2 C py 46 7.982526 2 C pz
# 206 7.244779 9 H s 140 -4.664155 5 O py
# 186 -4.665950 7 H s 72 -4.584465 3 C s
# 235 4.342419 12 H s 16 -4.053126 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.487999D-01
# MO Center= -3.9D-01, -9.2D-01, 1.2D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.595611 2 C s 138 -9.411674 5 O s
# 186 -5.656361 7 H s 109 -4.696019 4 Cl s
# 15 4.535856 1 C px 167 -4.424837 6 O s
# 16 -4.187072 1 C py 39 4.016671 2 C s
# 45 4.004838 2 C py 72 3.740741 3 C s
#
# Vector 71 Occ=0.000000D+00 E= 3.537823D-01
# MO Center= -4.7D-01, -8.7D-01, -1.0D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.784865 2 C s 72 -12.405413 3 C s
# 167 11.807388 6 O s 14 -7.198039 1 C s
# 245 -6.863946 13 H s 46 5.154315 2 C pz
# 15 4.917838 1 C px 138 4.857270 5 O s
# 45 4.529416 2 C py 235 -4.234153 12 H s
#
# Vector 72 Occ=0.000000D+00 E= 3.729563D-01
# MO Center= -9.5D-02, -4.1D-01, -2.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.347343 2 C s 14 -20.224253 1 C s
# 138 -11.965301 5 O s 45 8.668536 2 C py
# 167 6.798031 6 O s 109 -5.041415 4 Cl s
# 206 4.921815 9 H s 72 -4.768407 3 C s
# 73 -4.470083 3 C px 235 4.293913 12 H s
#
# Vector 73 Occ=0.000000D+00 E= 3.821201D-01
# MO Center= 1.7D-01, 1.2D+00, 5.3D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.155815 3 C s 39 -8.999449 2 C s
# 14 -7.623646 1 C s 46 -4.779082 2 C pz
# 43 3.467481 2 C s 44 -2.802996 2 C px
# 35 2.669697 2 C s 196 2.455586 8 H s
# 45 2.371948 2 C py 109 -2.366697 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.972398D-01
# MO Center= 5.4D-02, 4.7D-01, -7.2D-03, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.137390 1 C s 138 -5.910906 5 O s
# 39 5.197965 2 C s 72 5.172575 3 C s
# 109 -4.339371 4 Cl s 196 -3.697566 8 H s
# 15 -3.347890 1 C px 68 -3.019807 3 C s
# 46 2.807249 2 C pz 195 -2.492168 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081290D-01
# MO Center= 1.2D-01, 6.7D-01, 4.2D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.001999 1 C s 43 -10.713871 2 C s
# 45 -8.743362 2 C py 196 -5.742530 8 H s
# 73 -5.146833 3 C px 206 -4.951105 9 H s
# 15 -4.648976 1 C px 39 4.669749 2 C s
# 10 4.176800 1 C s 16 4.102037 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.256465D-01
# MO Center= 1.1D-01, 5.9D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.724153 2 C s 109 -7.448757 4 Cl s
# 72 5.420434 3 C s 14 -4.938416 1 C s
# 68 4.327769 3 C s 138 -3.575102 5 O s
# 74 3.277951 3 C py 45 3.051012 2 C py
# 215 -2.767610 10 H s 206 2.064144 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.376428D-01
# MO Center= 1.6D-01, 5.6D-01, 5.6D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.311293 2 C s 68 -6.739414 3 C s
# 43 -6.006516 2 C s 72 4.417544 3 C s
# 10 -4.375360 1 C s 75 -2.925115 3 C pz
# 235 -2.888302 12 H s 46 -2.857874 2 C pz
# 138 2.546342 5 O s 74 -2.275990 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.528859D-01
# MO Center= 1.9D-01, 1.0D+00, 7.5D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.530267 1 C s 72 -10.764854 3 C s
# 43 -9.313316 2 C s 109 8.080413 4 Cl s
# 68 -4.820906 3 C s 45 -3.167742 2 C py
# 10 2.759687 1 C s 167 -2.725650 6 O s
# 138 2.710142 5 O s 46 2.495618 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.631054D-01
# MO Center= -1.4D-01, 8.2D-01, -1.3D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.221905 3 C s 68 5.958199 3 C s
# 43 -5.131482 2 C s 39 -4.336920 2 C s
# 138 3.705093 5 O s 235 -3.432177 12 H s
# 109 -2.609732 4 Cl s 185 1.615537 7 H s
# 64 -1.607022 3 C s 108 -1.567873 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.659127D-01
# MO Center= -1.2D-01, 1.2D+00, 8.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.108983 2 C s 72 -8.378064 3 C s
# 68 -3.544676 3 C s 39 -3.127145 2 C s
# 14 -3.081328 1 C s 75 3.067928 3 C pz
# 10 2.688940 1 C s 226 -2.595955 11 H s
# 216 2.564181 10 H s 73 -2.505406 3 C px
#
# Vector 81 Occ=0.000000D+00 E= 4.749100D-01
# MO Center= 2.9D-01, -5.0D-01, -2.3D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.408520 1 C s 43 -13.822659 2 C s
# 10 12.418990 1 C s 167 -7.973475 6 O s
# 39 -5.491429 2 C s 196 -4.421549 8 H s
# 68 -4.318234 3 C s 6 -3.714117 1 C s
# 45 -3.260175 2 C py 195 -2.978577 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.974550D-01
# MO Center= 5.0D-01, 5.7D-01, 4.5D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.071489 2 C s 72 -12.850210 3 C s
# 14 -11.916976 1 C s 68 -6.307278 3 C s
# 109 4.673825 4 Cl s 10 -3.887116 1 C s
# 17 -3.898857 1 C pz 45 3.747125 2 C py
# 226 3.579989 11 H s 73 3.333370 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.086023D-01
# MO Center= 4.4D-01, -3.8D-01, 3.8D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.530026 3 C s 43 -18.541522 2 C s
# 39 5.271672 2 C s 68 -4.720373 3 C s
# 45 -4.523411 2 C py 46 -3.039414 2 C pz
# 14 2.812705 1 C s 42 2.760597 2 C pz
# 11 -2.264740 1 C px 109 -2.248530 4 Cl s
#
# Vector 84 Occ=0.000000D+00 E= 5.215439D-01
# MO Center= 6.2D-01, -1.6D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.664980 2 C s 14 -17.122288 1 C s
# 72 -14.061638 3 C s 10 -12.324714 1 C s
# 68 -6.150157 3 C s 45 5.482477 2 C py
# 39 4.432436 2 C s 74 3.572877 3 C py
# 167 3.570828 6 O s 6 3.501107 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 5.257974D-01
# MO Center= -4.6D-02, -3.2D-01, 4.0D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.090866 1 C s 43 -6.461835 2 C s
# 72 6.335478 3 C s 235 4.183209 12 H s
# 14 3.871185 1 C s 138 -3.802427 5 O s
# 225 3.044781 11 H s 45 -2.780842 2 C py
# 109 -2.363472 4 Cl s 93 2.246313 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.390253D-01
# MO Center= 3.6D-01, -3.9D-01, -1.8D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.134988 1 C s 93 4.003379 4 Cl s
# 68 3.858785 3 C s 245 -3.761921 13 H s
# 39 3.296596 2 C s 72 -2.966111 3 C s
# 216 2.938746 10 H s 10 -2.732350 1 C s
# 43 -2.226085 2 C s 185 1.931504 7 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.472789D-01
# MO Center= 2.5D-01, -2.4D-01, -4.3D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.250223 2 C s 72 -12.658890 3 C s
# 14 -11.534832 1 C s 39 7.920781 2 C s
# 45 5.853837 2 C py 109 -3.949914 4 Cl s
# 68 -3.621459 3 C s 138 -2.874626 5 O s
# 15 2.780731 1 C px 74 2.777437 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.540909D-01
# MO Center= 9.1D-02, -3.8D-01, 1.9D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.024020 2 C s 14 -9.695370 1 C s
# 39 -7.847109 2 C s 109 -7.062523 4 Cl s
# 10 6.781012 1 C s 45 4.347908 2 C py
# 138 -4.196860 5 O s 42 3.393019 2 C pz
# 235 2.988409 12 H s 46 -2.887323 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.767220D-01
# MO Center= 7.6D-02, 5.6D-02, 2.5D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.730956 3 C s 68 10.283612 3 C s
# 109 -8.340438 4 Cl s 10 -7.291217 1 C s
# 43 -6.640094 2 C s 225 -4.214003 11 H s
# 215 -3.974113 10 H s 235 3.820724 12 H s
# 45 -3.677148 2 C py 75 -3.449492 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.817713D-01
# MO Center= 4.9D-01, -3.9D-01, -3.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.772253 2 C s 72 -9.520993 3 C s
# 39 -6.686469 2 C s 14 -6.507982 1 C s
# 13 4.429148 1 C pz 45 3.428371 2 C py
# 93 3.326011 4 Cl s 15 3.054006 1 C px
# 40 -2.778914 2 C px 195 2.552005 8 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.919297D-01
# MO Center= 5.9D-02, -2.8D-01, 6.0D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.904696 3 C s 43 10.146675 2 C s
# 14 -9.854763 1 C s 68 8.779784 3 C s
# 45 7.770064 2 C py 39 -7.083072 2 C s
# 93 -5.616421 4 Cl s 215 -5.258520 10 H s
# 46 -4.886639 2 C pz 109 -4.113278 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.027554D-01
# MO Center= 5.3D-01, -6.3D-01, 4.3D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.203660 1 C s 10 11.694486 1 C s
# 43 -6.687933 2 C s 39 -4.808527 2 C s
# 72 4.464548 3 C s 185 -4.036055 7 H s
# 225 -3.862266 11 H s 138 -3.601117 5 O s
# 245 -3.259332 13 H s 6 -2.784603 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.185821D-01
# MO Center= 4.6D-02, -4.2D-01, 1.3D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.005584 2 C s 72 -11.706312 3 C s
# 39 10.635375 2 C s 14 -10.337703 1 C s
# 205 -6.302931 9 H s 93 -4.073573 4 Cl s
# 206 -3.979525 9 H s 109 3.853059 4 Cl s
# 10 -3.466347 1 C s 235 -3.184535 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.275555D-01
# MO Center= 3.5D-01, -1.1D-01, -1.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.816718 1 C s 43 -10.025304 2 C s
# 68 6.984939 3 C s 46 6.010425 2 C pz
# 93 5.166216 4 Cl s 72 -4.346827 3 C s
# 17 4.128029 1 C pz 109 -3.792286 4 Cl s
# 42 -3.664589 2 C pz 74 3.183894 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.462532D-01
# MO Center= 3.2D-01, -5.7D-01, -3.3D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.840232 3 C s 43 17.625857 2 C s
# 109 6.225081 4 Cl s 14 -4.690023 1 C s
# 215 3.720197 10 H s 75 3.661665 3 C pz
# 44 3.321845 2 C px 138 -3.068298 5 O s
# 11 -2.922821 1 C px 134 2.667966 5 O s
#
# Vector 96 Occ=0.000000D+00 E= 6.516319D-01
# MO Center= 2.2D-01, 5.8D-02, -2.9D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.976166 1 C s 39 5.637090 2 C s
# 10 4.739265 1 C s 195 -4.611503 8 H s
# 167 -4.458414 6 O s 109 -2.948593 4 Cl s
# 72 2.808572 3 C s 205 -2.797004 9 H s
# 43 2.549688 2 C s 93 2.476977 4 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 6.741239D-01
# MO Center= 2.0D-01, -3.7D-02, 1.3D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.911134 1 C s 39 13.924905 2 C s
# 43 -12.766257 2 C s 72 -10.843854 3 C s
# 109 8.655913 4 Cl s 93 -4.650484 4 Cl s
# 17 4.234218 1 C pz 74 -3.976251 3 C py
# 44 -3.568351 2 C px 138 -3.295238 5 O s
#
# Vector 98 Occ=0.000000D+00 E= 6.896612D-01
# MO Center= 3.8D-02, -5.4D-01, -3.8D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.687030 1 C s 167 -9.239116 6 O s
# 68 7.124968 3 C s 138 -6.689266 5 O s
# 43 4.326388 2 C s 6 -4.002573 1 C s
# 40 -3.915817 2 C px 72 3.906678 3 C s
# 245 3.826321 13 H s 45 -3.366243 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.034880D-01
# MO Center= 1.2D-02, -3.7D-01, 6.8D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.081065 3 C s 43 -18.040783 2 C s
# 39 16.480112 2 C s 68 -9.200848 3 C s
# 138 -4.825723 5 O s 46 -4.534089 2 C pz
# 109 -4.553039 4 Cl s 35 -4.400470 2 C s
# 75 -3.945111 3 C pz 14 -3.827734 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 7.277646D-01
# MO Center= -6.9D-02, -7.2D-01, -6.5D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.007095 2 C s 14 -7.753201 1 C s
# 10 6.456104 1 C s 72 -5.571518 3 C s
# 39 -3.281840 2 C s 45 2.767597 2 C py
# 17 -2.676580 1 C pz 46 -2.279166 2 C pz
# 235 -2.269777 12 H s 163 -2.230037 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.475433D-01
# MO Center= -5.4D-03, 9.3D-02, 6.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.421190 2 C s 43 -7.031052 2 C s
# 138 -6.818573 5 O s 14 6.556354 1 C s
# 10 4.368198 1 C s 72 4.376187 3 C s
# 167 -4.071574 6 O s 68 3.000834 3 C s
# 235 2.978546 12 H s 69 -2.478556 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.144591D-01
# MO Center= -3.7D-01, -1.4D-01, 1.1D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -10.609349 2 C s 10 10.172126 1 C s
# 68 6.091404 3 C s 14 5.632610 1 C s
# 72 -4.547949 3 C s 43 -4.494863 2 C s
# 6 -2.911702 1 C s 167 -2.854173 6 O s
# 109 2.138619 4 Cl s 134 2.086912 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.388890D-01
# MO Center= -6.3D-03, 3.9D-01, 4.3D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.475588 3 C s 93 6.852194 4 Cl s
# 43 -6.692494 2 C s 138 4.330762 5 O s
# 68 -4.122218 3 C s 45 -3.700017 2 C py
# 41 -2.734412 2 C py 92 -2.648940 4 Cl s
# 40 2.367857 2 C px 167 -2.374123 6 O s
#
# Vector 104 Occ=0.000000D+00 E= 8.513205D-01
# MO Center= 3.0D-01, -2.4D-01, -2.2D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.090106 2 C s 10 -10.131115 1 C s
# 93 -5.653575 4 Cl s 72 -3.698941 3 C s
# 35 -3.221594 2 C s 68 3.154402 3 C s
# 6 2.455374 1 C s 13 -2.444140 1 C pz
# 92 2.110255 4 Cl s 43 2.060111 2 C s
#
# Vector 105 Occ=0.000000D+00 E= 8.590178D-01
# MO Center= -1.9D-02, 1.2D-01, 2.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.877986 3 C s 39 -7.345752 2 C s
# 14 4.294721 1 C s 45 -3.974391 2 C py
# 43 -3.895183 2 C s 64 -3.221593 3 C s
# 41 -3.054164 2 C py 167 -2.949044 6 O s
# 71 -2.337181 3 C pz 206 -2.175847 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.035271D-01
# MO Center= 1.1D-01, -7.1D-01, -3.5D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.800565 1 C s 43 -6.483661 2 C s
# 72 5.614142 3 C s 39 -5.491128 2 C s
# 14 4.103577 1 C s 42 3.808147 2 C pz
# 45 -3.386161 2 C py 6 -3.283477 1 C s
# 167 -3.208868 6 O s 68 -2.905082 3 C s
#
# Vector 107 Occ=0.000000D+00 E= 9.187160D-01
# MO Center= -9.9D-02, -4.2D-01, 1.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.723135 2 C s 68 -6.077916 3 C s
# 138 -4.988740 5 O s 10 -4.521730 1 C s
# 93 3.951355 4 Cl s 45 3.880725 2 C py
# 43 3.170878 2 C s 134 2.811536 5 O s
# 41 2.642304 2 C py 109 -2.645198 4 Cl s
#
# Vector 108 Occ=0.000000D+00 E= 9.357544D-01
# MO Center= 3.1D-01, -4.9D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.747148 2 C s 72 -5.131250 3 C s
# 14 -4.209269 1 C s 93 2.512499 4 Cl s
# 40 -2.496511 2 C px 167 2.477277 6 O s
# 134 -2.354631 5 O s 11 2.038441 1 C px
# 13 1.806792 1 C pz 71 1.714514 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.876294D-01
# MO Center= -2.2D-01, -8.7D-01, -6.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.323945 2 C s 72 6.091428 3 C s
# 109 -4.510564 4 Cl s 42 -3.162281 2 C pz
# 138 -3.058537 5 O s 10 -2.866290 1 C s
# 13 -2.797934 1 C pz 41 2.741705 2 C py
# 167 -2.548160 6 O s 164 -2.365760 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.002047D+00
# MO Center= 3.0D-01, -4.8D-01, -1.3D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.816313 3 C s 10 4.993905 1 C s
# 68 -3.789867 3 C s 12 -3.554757 1 C py
# 43 -3.464273 2 C s 134 -3.462683 5 O s
# 14 2.966349 1 C s 69 2.684641 3 C px
# 167 -2.653374 6 O s 163 -2.286616 6 O s
#
# Vector 111 Occ=0.000000D+00 E= 1.026927D+00
# MO Center= -2.0D-01, -5.1D-01, -6.2D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.895244 2 C s 138 -6.097435 5 O s
# 14 -3.401852 1 C s 167 -3.171431 6 O s
# 40 -3.100359 2 C px 45 2.778164 2 C py
# 109 -2.578141 4 Cl s 46 -2.539499 2 C pz
# 72 2.479322 3 C s 71 -2.043492 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.038656D+00
# MO Center= -4.0D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.665053 2 C s 14 -9.022066 1 C s
# 10 -4.899973 1 C s 39 4.847026 2 C s
# 93 -3.829992 4 Cl s 46 -3.724619 2 C pz
# 134 -2.820868 5 O s 163 2.822577 6 O s
# 40 -2.491492 2 C px 69 2.334223 3 C px
#
# Vector 113 Occ=0.000000D+00 E= 1.077313D+00
# MO Center= 3.8D-01, -4.7D-01, -2.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.140713 2 C s 43 4.747490 2 C s
# 68 -3.691781 3 C s 41 2.842322 2 C py
# 138 -2.795935 5 O s 42 -2.736662 2 C pz
# 10 -2.517081 1 C s 93 2.389194 4 Cl s
# 11 2.360996 1 C px 12 -2.285700 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088457D+00
# MO Center= -5.4D-02, -8.2D-01, -4.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.370612 2 C s 10 3.931933 1 C s
# 138 -3.625130 5 O s 72 -3.527044 3 C s
# 163 3.503744 6 O s 68 -3.316140 3 C s
# 206 -2.835011 9 H s 45 -2.648431 2 C py
# 167 -2.416410 6 O s 93 2.141858 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.099383D+00
# MO Center= 7.2D-02, -8.0D-01, -6.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.564101 2 C s 14 -18.735473 1 C s
# 10 -7.262406 1 C s 138 -7.021424 5 O s
# 167 6.754174 6 O s 39 6.120635 2 C s
# 72 -5.979030 3 C s 45 5.537120 2 C py
# 68 -4.502948 3 C s 134 3.527104 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.102982D+00
# MO Center= 2.6D-01, -6.9D-01, -2.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.816532 1 C s 43 -7.806465 2 C s
# 10 3.822935 1 C s 134 3.035357 5 O s
# 46 2.807463 2 C pz 11 -2.011274 1 C px
# 45 -1.940995 2 C py 93 1.764089 4 Cl s
# 71 -1.622512 3 C pz 196 -1.514013 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117119D+00
# MO Center= -6.2D-01, -8.4D-01, 6.8D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.826025 2 C s 138 -7.582492 5 O s
# 14 -7.365592 1 C s 45 3.616487 2 C py
# 10 -3.107534 1 C s 39 2.620341 2 C s
# 109 -2.338636 4 Cl s 134 2.307278 5 O s
# 15 1.971077 1 C px 135 -1.834669 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122161D+00
# MO Center= 7.3D-02, -8.7D-01, -5.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.067755 2 C s 10 -7.071446 1 C s
# 43 6.078997 2 C s 68 -5.011795 3 C s
# 14 -3.242269 1 C s 134 -2.395844 5 O s
# 42 -2.133910 2 C pz 163 2.109969 6 O s
# 64 1.977683 3 C s 72 -1.950980 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149739D+00
# MO Center= 2.6D-01, -8.3D-01, -8.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.444111 2 C s 14 9.687342 1 C s
# 163 8.102905 6 O s 10 -6.577309 1 C s
# 167 -4.215356 6 O s 138 3.104234 5 O s
# 46 2.725101 2 C pz 11 2.634513 1 C px
# 39 2.094601 2 C s 159 -2.040410 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.155783D+00
# MO Center= -1.7D-01, -6.6D-01, 1.4D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.834570 2 C s 39 3.582036 2 C s
# 41 -3.331744 2 C py 68 3.018112 3 C s
# 10 -2.639550 1 C s 71 -2.051555 3 C pz
# 205 -1.948675 9 H s 138 -1.839954 5 O s
# 70 -1.627435 3 C py 12 1.519871 1 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177217D+00
# MO Center= -1.3D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.047757 2 C s 72 -9.376161 3 C s
# 10 -8.348201 1 C s 39 6.702507 2 C s
# 14 -5.420996 1 C s 68 -5.031433 3 C s
# 44 3.912208 2 C px 167 3.619738 6 O s
# 46 3.425449 2 C pz 134 -3.324839 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.191116D+00
# MO Center= -1.7D-01, -6.1D-01, -2.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.864365 2 C s 163 -5.957551 6 O s
# 72 -5.432770 3 C s 45 4.639825 2 C py
# 14 -3.735904 1 C s 134 -3.194023 5 O s
# 68 -2.986275 3 C s 167 2.920786 6 O s
# 15 2.866684 1 C px 41 2.790140 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.214881D+00
# MO Center= 2.8D-01, -4.6D-01, 1.6D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.892940 3 C s 14 5.231136 1 C s
# 10 5.121241 1 C s 43 -4.907183 2 C s
# 138 -4.589474 5 O s 68 4.265319 3 C s
# 39 -3.927671 2 C s 134 3.872586 5 O s
# 167 -2.562714 6 O s 109 -2.531911 4 Cl s
#
# Vector 124 Occ=0.000000D+00 E= 1.221019D+00
# MO Center= 3.5D-01, -5.6D-01, -4.9D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.978850 3 C s 72 7.205269 3 C s
# 134 -5.331675 5 O s 40 -4.262825 2 C px
# 43 -4.208611 2 C s 10 3.608489 1 C s
# 71 -2.904889 3 C pz 12 -2.707843 1 C py
# 64 -2.484530 3 C s 163 -2.247755 6 O s
#
# Vector 125 Occ=0.000000D+00 E= 1.227108D+00
# MO Center= 1.9D-01, -4.2D-01, 3.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.159415 1 C s 39 -5.837485 2 C s
# 40 3.590009 2 C px 14 2.797431 1 C s
# 68 2.697972 3 C s 70 2.642585 3 C py
# 41 -2.562501 2 C py 11 -2.545298 1 C px
# 6 -2.518390 1 C s 93 -2.458920 4 Cl s
#
# Vector 126 Occ=0.000000D+00 E= 1.264813D+00
# MO Center= 4.5D-02, -5.9D-01, -1.9D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.911893 3 C s 43 7.293243 2 C s
# 68 -6.546207 3 C s 134 -3.427912 5 O s
# 42 2.977964 2 C pz 11 -2.575730 1 C px
# 109 2.213301 4 Cl s 225 1.835717 11 H s
# 14 -1.808177 1 C s 64 1.632792 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272882D+00
# MO Center= 3.2D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.557596 2 C s 39 4.628447 2 C s
# 138 -3.389617 5 O s 134 -3.306558 5 O s
# 68 -3.001013 3 C s 40 -2.903042 2 C px
# 14 -2.785569 1 C s 10 2.701955 1 C s
# 93 -2.175318 4 Cl s 64 2.012683 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.310349D+00
# MO Center= 2.8D-01, -3.1D-01, -2.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.762726 1 C s 43 -3.922743 2 C s
# 35 -2.420169 2 C s 70 -2.399221 3 C py
# 46 2.207748 2 C pz 58 -2.140864 2 C dzz
# 13 1.938827 1 C pz 72 1.894031 3 C s
# 42 -1.878688 2 C pz 196 -1.765905 8 H s
#
# Vector 129 Occ=0.000000D+00 E= 1.315774D+00
# MO Center= 3.2D-01, -4.4D-01, -2.8D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.785700 3 C s 43 7.776913 2 C s
# 10 -7.483006 1 C s 14 -5.457539 1 C s
# 64 -4.028831 3 C s 71 -3.937796 3 C pz
# 72 -3.160122 3 C s 13 -2.764045 1 C pz
# 85 -2.748358 3 C dyy 6 2.506870 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321636D+00
# MO Center= 3.8D-01, -4.1D-01, -1.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.353043 1 C s 10 6.620411 1 C s
# 72 -5.533656 3 C s 43 -5.109244 2 C s
# 39 -3.950348 2 C s 41 -3.937222 2 C py
# 109 2.965225 4 Cl s 215 2.950843 10 H s
# 13 2.855924 1 C pz 93 2.844256 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.364976D+00
# MO Center= 2.4D-01, -5.2D-01, -5.3D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.506813 2 C s 68 -5.234230 3 C s
# 43 -4.990298 2 C s 134 4.302961 5 O s
# 13 4.061154 1 C pz 42 3.453461 2 C pz
# 163 3.434341 6 O s 71 3.407226 3 C pz
# 167 2.903256 6 O s 12 2.760950 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391229D+00
# MO Center= 1.6D-01, -4.0D-01, -2.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.201302 2 C s 10 -3.910632 1 C s
# 163 -3.787940 6 O s 72 -3.740352 3 C s
# 68 3.436775 3 C s 39 2.585626 2 C s
# 6 2.338731 1 C s 29 2.196326 1 C dzz
# 195 2.195397 8 H s 69 -2.084859 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 1.399869D+00
# MO Center= 1.2D-01, -5.4D-01, -2.0D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.445557 1 C s 68 4.686097 3 C s
# 6 -4.118206 1 C s 134 -4.097064 5 O s
# 163 3.373585 6 O s 43 -3.049071 2 C s
# 14 2.994133 1 C s 45 -3.005718 2 C py
# 27 -2.938890 1 C dyy 29 -2.829738 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.411882D+00
# MO Center= 2.3D-03, -7.9D-01, -4.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.190694 1 C s 43 -5.690977 2 C s
# 39 -5.523179 2 C s 68 5.490603 3 C s
# 14 3.435553 1 C s 235 3.146750 12 H s
# 163 -2.993237 6 O s 167 -2.967596 6 O s
# 245 2.950389 13 H s 41 -2.696332 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.424943D+00
# MO Center= 1.0D-01, -8.7D-01, -4.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.011171 1 C s 14 8.961567 1 C s
# 72 -5.457684 3 C s 43 -4.227565 2 C s
# 167 -3.131142 6 O s 134 -3.088028 5 O s
# 68 3.060442 3 C s 6 -2.958949 1 C s
# 109 2.886351 4 Cl s 40 -2.539158 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457860D+00
# MO Center= 3.3D-01, -6.7D-01, 9.7D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.497505 3 C s 10 4.190561 1 C s
# 194 3.490024 8 H s 138 2.940335 5 O s
# 163 2.600074 6 O s 27 -2.538265 1 C dyy
# 42 2.513033 2 C pz 6 -2.365006 1 C s
# 12 -2.336475 1 C py 40 2.240118 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 1.464028D+00
# MO Center= 2.9D-01, -7.2D-01, 1.2D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.082528 2 C s 10 4.801960 1 C s
# 68 -4.602411 3 C s 205 -3.522658 9 H s
# 72 -2.925231 3 C s 206 -2.516668 9 H s
# 11 -2.422841 1 C px 45 -2.404526 2 C py
# 64 2.217385 3 C s 87 2.084736 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 1.468887D+00
# MO Center= -3.5D-01, -4.8D-01, 3.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.945251 3 C s 39 -3.994152 2 C s
# 42 3.863899 2 C pz 235 3.543022 12 H s
# 64 -3.161320 3 C s 134 -2.750879 5 O s
# 82 -2.706393 3 C dxx 138 -2.694144 5 O s
# 6 2.640777 1 C s 35 2.373242 2 C s
#
# Vector 139 Occ=0.000000D+00 E= 1.482892D+00
# MO Center= 3.6D-01, -3.7D-01, -4.0D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.063684 1 C s 72 -5.177582 3 C s
# 39 -4.130617 2 C s 11 3.432061 1 C px
# 46 2.915923 2 C pz 134 2.659878 5 O s
# 68 -2.636343 3 C s 40 2.551471 2 C px
# 41 -2.527980 2 C py 58 2.488708 2 C dzz
#
# Vector 140 Occ=0.000000D+00 E= 1.525772D+00
# MO Center= 8.5D-01, -1.6D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.698131 3 C s 14 4.699056 1 C s
# 39 -3.519179 2 C s 85 -3.492255 3 C dyy
# 87 -3.258531 3 C dzz 64 -2.919123 3 C s
# 215 -2.868318 10 H s 185 -2.609892 7 H s
# 82 -2.323896 3 C dxx 10 2.291879 1 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.546893D+00
# MO Center= 2.8D-01, -4.1D-01, -2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.088664 3 C s 64 3.939964 3 C s
# 39 -3.827987 2 C s 184 -3.401113 7 H s
# 24 3.359121 1 C dxx 68 -3.189140 3 C s
# 82 3.121371 3 C dxx 14 -2.913062 1 C s
# 43 -2.462537 2 C s 6 2.402293 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.570787D+00
# MO Center= 4.9D-01, -6.1D-01, 2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.144597 3 C s 14 -6.715585 1 C s
# 39 5.392524 2 C s 45 -3.911402 2 C py
# 205 -3.840143 9 H s 41 -3.814798 2 C py
# 109 -2.943143 4 Cl s 204 -2.912089 9 H s
# 215 -2.781585 10 H s 214 -2.644341 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593898D+00
# MO Center= 1.8D-01, -5.9D-01, 8.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.759825 2 C s 10 7.322037 1 C s
# 14 7.296387 1 C s 72 -5.360622 3 C s
# 58 -4.142105 2 C dzz 35 -3.664132 2 C s
# 53 -3.336062 2 C dxx 167 -3.140343 6 O s
# 205 -3.002713 9 H s 195 -2.918283 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609350D+00
# MO Center= 1.2D-01, -5.6D-01, 7.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.930691 3 C s 10 9.619045 1 C s
# 43 -7.217674 2 C s 167 -4.834804 6 O s
# 138 -4.590779 5 O s 6 -4.476830 1 C s
# 24 -3.679177 1 C dxx 27 -2.833427 1 C dyy
# 29 -2.781129 1 C dzz 224 -2.688852 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.620181D+00
# MO Center= 1.2D-02, -3.2D-01, 1.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.892961 2 C s 68 -9.825850 3 C s
# 43 -6.614099 2 C s 72 6.426968 3 C s
# 35 -5.595736 2 C s 56 -4.633755 2 C dyy
# 53 -4.096718 2 C dxx 41 3.780206 2 C py
# 64 3.462001 3 C s 82 3.168553 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640070D+00
# MO Center= 2.4D-01, -6.3D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 23.110736 2 C s 10 -16.310307 1 C s
# 35 -7.505795 2 C s 56 -6.424406 2 C dyy
# 6 5.563182 1 C s 14 5.401690 1 C s
# 58 -5.132355 2 C dzz 68 -4.613826 3 C s
# 27 4.484554 1 C dyy 53 -4.187065 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.695631D+00
# MO Center= -5.8D-02, -4.9D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.591174 1 C s 39 -8.291730 2 C s
# 204 -3.565163 9 H s 57 -3.342270 2 C dyz
# 35 3.307325 2 C s 41 -3.223224 2 C py
# 56 3.107639 2 C dyy 43 2.888350 2 C s
# 24 -2.536701 1 C dxx 42 2.504813 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.800440D+00
# MO Center= 7.5D-02, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.647988 4 Cl s 72 9.313672 3 C s
# 109 -7.306770 4 Cl s 43 -6.059577 2 C s
# 122 -5.147745 4 Cl dyy 119 -5.026331 4 Cl dxx
# 124 -5.022844 4 Cl dzz 68 -4.975811 3 C s
# 10 3.483246 1 C s 64 2.712144 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860578D+00
# MO Center= -4.9D-01, -7.5D-01, -7.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.162296 2 C s 14 -6.051308 1 C s
# 39 4.993872 2 C s 68 -3.535569 3 C s
# 72 -3.294821 3 C s 41 2.567238 2 C py
# 45 1.858322 2 C py 93 1.742342 4 Cl s
# 10 -1.571362 1 C s 57 1.498597 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.913581D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.266363 1 C s 39 -2.368408 2 C s
# 72 -2.218157 3 C s 10 2.185616 1 C s
# 134 -1.609269 5 O s 6 -1.599008 1 C s
# 27 -1.571818 1 C dyy 194 1.550116 8 H s
# 55 -1.154339 2 C dxz 138 1.142123 5 O s
#
# Vector 151 Occ=0.000000D+00 E= 2.006033D+00
# MO Center= -1.9D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.339706 3 C s 43 3.987889 2 C s
# 42 -2.109073 2 C pz 46 1.620795 2 C pz
# 14 1.516357 1 C s 54 -1.363248 2 C dxy
# 224 -1.164947 11 H s 39 -0.979885 2 C s
# 74 0.980096 3 C py 27 0.924312 1 C dyy
#
# Vector 152 Occ=0.000000D+00 E= 2.043038D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.656188 2 C s 10 4.084364 1 C s
# 68 -3.836792 3 C s 72 -3.714428 3 C s
# 55 2.544639 2 C dxz 24 -2.084559 1 C dxx
# 14 -1.984885 1 C s 25 -1.553360 1 C dxy
# 109 1.517607 4 Cl s 6 -1.493451 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 2.121431D+00
# MO Center= -8.3D-01, -7.6D-01, -2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.933112 1 C s 72 3.594462 3 C s
# 39 -2.785462 2 C s 134 -2.786064 5 O s
# 54 -2.361284 2 C dxy 35 2.153431 2 C s
# 204 -1.970421 9 H s 41 -1.662328 2 C py
# 43 1.665537 2 C s 135 -1.668980 5 O px
#
# Vector 154 Occ=0.000000D+00 E= 2.178566D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.283618 6 O s 14 -2.002758 1 C s
# 138 1.902265 5 O s 26 -1.886998 1 C dxz
# 68 -1.739021 3 C s 167 1.607335 6 O s
# 55 -1.547208 2 C dxz 165 1.378946 6 O py
# 10 -1.329483 1 C s 234 1.238457 12 H s
#
# Vector 155 Occ=0.000000D+00 E= 2.231695D+00
# MO Center= 1.7D-01, -1.1D+00, -1.5D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.164080 6 O s 43 -4.752355 2 C s
# 10 -4.438221 1 C s 12 2.267565 1 C py
# 14 2.248803 1 C s 28 -2.170184 1 C dyz
# 134 2.057823 5 O s 165 1.817011 6 O py
# 166 1.794679 6 O pz 164 1.745448 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.273986D+00
# MO Center= -5.8D-01, -2.4D-01, -6.2D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.353246 2 C s 39 4.528658 2 C s
# 134 -4.312772 5 O s 40 -3.674170 2 C px
# 138 -3.623680 5 O s 135 -3.026990 5 O px
# 163 -2.802950 6 O s 109 -2.754262 4 Cl s
# 68 2.553861 3 C s 234 -2.068672 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322101D+00
# MO Center= 8.8D-03, 1.3D+00, 5.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.103132 2 C s 163 2.812261 6 O s
# 244 -2.564375 13 H s 103 -1.893849 4 Cl px
# 100 1.678514 4 Cl px 134 -1.582981 5 O s
# 164 -1.424168 6 O px 72 -1.357717 3 C s
# 10 1.262738 1 C s 106 1.246472 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329233D+00
# MO Center= -1.3D-03, -7.8D-01, -1.2D+00, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.334061 6 O s 244 -6.976602 13 H s
# 164 -3.987121 6 O px 250 -2.873529 13 H px
# 72 2.700749 3 C s 134 -2.555190 5 O s
# 167 -2.193105 6 O s 245 1.944111 13 H s
# 45 -1.582661 2 C py 168 1.547997 6 O px
#
# Vector 159 Occ=0.000000D+00 E= 2.369465D+00
# MO Center= -7.3D-01, -8.4D-02, 6.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.726099 2 C s 234 6.229526 12 H s
# 134 -6.004454 5 O s 72 -5.173772 3 C s
# 136 -3.615715 5 O py 14 -3.483162 1 C s
# 241 -2.441299 12 H py 244 1.808961 13 H s
# 39 -1.733300 2 C s 164 1.494125 6 O px
#
# Vector 160 Occ=0.000000D+00 E= 2.376280D+00
# MO Center= 8.3D-03, 1.4D+00, 6.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.347940 2 C s 39 -4.091109 2 C s
# 14 -2.916532 1 C s 134 2.481270 5 O s
# 72 -2.386340 3 C s 105 -1.936417 4 Cl pz
# 244 -1.710525 13 H s 102 1.636138 4 Cl pz
# 163 1.420273 6 O s 41 -1.323203 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424892D+00
# MO Center= 7.3D-02, 1.7D+00, 9.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.005763 2 C s 39 4.861906 2 C s
# 14 -3.581400 1 C s 68 -2.747791 3 C s
# 10 -2.661944 1 C s 134 -2.072450 5 O s
# 115 1.830605 4 Cl dxz 72 -1.371029 3 C s
# 121 -1.351325 4 Cl dxz 45 1.246892 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.449510D+00
# MO Center= -1.8D-01, 1.1D+00, 6.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.316490 2 C s 134 4.632644 5 O s
# 234 -3.833848 12 H s 68 -3.808713 3 C s
# 136 2.253271 5 O py 35 -2.034659 2 C s
# 71 1.611937 3 C pz 10 -1.597909 1 C s
# 241 1.504858 12 H py 53 -1.491313 2 C dxx
#
# Vector 163 Occ=0.000000D+00 E= 2.460252D+00
# MO Center= -7.1D-02, 9.2D-01, 6.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.369681 2 C s 10 -3.046681 1 C s
# 138 -2.793641 5 O s 35 -2.695067 2 C s
# 56 -2.364054 2 C dyy 68 -2.344122 3 C s
# 72 1.984427 3 C s 58 -1.946504 2 C dzz
# 104 1.852963 4 Cl py 234 -1.759311 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.530392D+00
# MO Center= 9.7D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.639856 2 C s 14 -2.692581 1 C s
# 138 -1.467166 5 O s 114 -1.428145 4 Cl dxy
# 45 1.270973 2 C py 120 1.256626 4 Cl dxy
# 40 -1.198206 2 C px 215 -1.177833 10 H s
# 73 1.127991 3 C px 214 0.998158 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.605045D+00
# MO Center= 9.3D-02, 1.4D+00, 7.8D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.010380 2 C s 138 -2.296875 5 O s
# 10 -1.974307 1 C s 35 -1.948630 2 C s
# 163 1.883100 6 O s 68 -1.857016 3 C s
# 41 1.811728 2 C py 72 1.649135 3 C s
# 56 -1.601512 2 C dyy 123 -1.509041 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638917D+00
# MO Center= 1.6D-01, -7.4D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.897028 1 C s 43 -3.937561 2 C s
# 10 3.216144 1 C s 93 2.286204 4 Cl s
# 167 -2.234147 6 O s 184 2.030186 7 H s
# 11 -1.604275 1 C px 163 1.561601 6 O s
# 45 -1.515979 2 C py 194 -1.479544 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.689084D+00
# MO Center= -2.1D-01, 7.5D-01, 4.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -6.267111 4 Cl s 43 5.877840 2 C s
# 68 4.730227 3 C s 14 -3.234471 1 C s
# 39 -3.176203 2 C s 138 -2.469218 5 O s
# 134 1.919014 5 O s 119 1.725623 4 Cl dxx
# 124 1.702578 4 Cl dzz 92 1.538798 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712593D+00
# MO Center= -5.4D-01, -1.7D-01, -3.7D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.885639 2 C s 72 -9.341335 3 C s
# 14 -8.363097 1 C s 39 -5.190840 2 C s
# 45 3.313987 2 C py 93 2.138692 4 Cl s
# 134 2.023791 5 O s 138 -1.901806 5 O s
# 68 -1.792090 3 C s 15 1.612720 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.773793D+00
# MO Center= 4.7D-01, -4.1D-01, 6.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.303523 3 C s 214 3.054052 10 H s
# 204 -2.924188 9 H s 68 -2.619431 3 C s
# 109 -2.022342 4 Cl s 138 -2.030219 5 O s
# 43 -1.873680 2 C s 163 -1.750529 6 O s
# 224 1.732407 11 H s 41 -1.709280 2 C py
#
# Vector 170 Occ=0.000000D+00 E= 2.806780D+00
# MO Center= 2.6D-01, -7.2D-03, 5.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.576669 11 H s 69 2.553728 3 C px
# 14 -2.248567 1 C s 214 -2.158261 10 H s
# 194 -2.067611 8 H s 71 -1.629491 3 C pz
# 39 1.392407 2 C s 134 -1.293742 5 O s
# 163 -1.236169 6 O s 244 -1.172551 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847727D+00
# MO Center= 8.2D-01, -6.4D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.760078 1 C s 184 3.877531 7 H s
# 68 2.899723 3 C s 43 -2.825605 2 C s
# 11 -2.131834 1 C px 41 -2.094240 2 C py
# 10 -1.829436 1 C s 204 -1.404794 9 H s
# 39 -1.371814 2 C s 183 -1.194124 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.921111D+00
# MO Center= 1.1D-01, -2.9D-01, -3.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.467160 2 C s 194 -2.545267 8 H s
# 72 -2.401737 3 C s 224 -2.396852 11 H s
# 35 -2.106298 2 C s 184 1.829625 7 H s
# 14 -1.704888 1 C s 244 -1.704286 13 H s
# 134 -1.615103 5 O s 12 1.601782 1 C py
#
# Vector 173 Occ=0.000000D+00 E= 3.014686D+00
# MO Center= 2.7D-01, -9.3D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.744226 9 H s 41 3.707044 2 C py
# 14 2.389416 1 C s 134 -2.147053 5 O s
# 214 1.532299 10 H s 56 -1.469343 2 C dyy
# 203 -1.197665 9 H s 35 -1.113068 2 C s
# 57 1.102773 2 C dyz 72 1.039190 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 3.044867D+00
# MO Center= 4.5D-01, -2.9D-01, 8.3D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.842337 2 C s 194 -3.222629 8 H s
# 14 -3.181143 1 C s 10 2.963405 1 C s
# 68 -2.939987 3 C s 72 -2.639541 3 C s
# 214 2.502345 10 H s 163 -2.160712 6 O s
# 184 -2.150965 7 H s 167 2.132664 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.134250D+00
# MO Center= 2.0D-01, -7.7D-01, 3.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.541800 1 C s 204 -3.004774 9 H s
# 224 -2.985621 11 H s 167 -2.694114 6 O s
# 41 -2.496541 2 C py 14 2.375134 1 C s
# 68 2.332795 3 C s 72 -2.166318 3 C s
# 138 -2.046702 5 O s 43 1.854157 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190236D+00
# MO Center= 9.3D-02, -3.1D-01, 6.9D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.610298 5 O s 214 -2.507597 10 H s
# 43 2.414939 2 C s 138 -2.112181 5 O s
# 69 1.656306 3 C px 224 1.408462 11 H s
# 151 -1.333532 5 O dyy 153 -1.187049 5 O dzz
# 10 1.061888 1 C s 148 -1.047574 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.202047D+00
# MO Center= 4.6D-01, -7.7D-01, -7.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.586580 2 C s 14 5.550458 1 C s
# 163 5.392281 6 O s 39 3.848933 2 C s
# 167 -3.148404 6 O s 68 -2.879370 3 C s
# 10 -2.037564 1 C s 177 -1.689908 6 O dxx
# 194 -1.695317 8 H s 180 -1.553978 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.275601D+00
# MO Center= 4.0D-01, -7.3D-01, -7.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.504650 2 C s 163 -4.974166 6 O s
# 14 -4.615038 1 C s 72 -3.397289 3 C s
# 167 3.074008 6 O s 204 -1.578921 9 H s
# 214 -1.583884 10 H s 177 1.399214 6 O dxx
# 244 1.375210 13 H s 180 1.189253 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.303228D+00
# MO Center= -5.4D-01, -5.2D-01, -2.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.877638 5 O s 138 -5.156045 5 O s
# 43 4.915184 2 C s 163 2.269815 6 O s
# 14 -2.117870 1 C s 151 -2.112245 5 O dyy
# 10 -2.056910 1 C s 153 -2.038035 5 O dzz
# 184 1.996144 7 H s 148 -1.964181 5 O dxx
#
# Vector 180 Occ=0.000000D+00 E= 3.351078D+00
# MO Center= 4.3D-01, 1.6D-02, 5.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.471643 2 C pz 70 2.469512 3 C py
# 10 2.204688 1 C s 134 -2.142086 5 O s
# 66 1.669023 3 C py 104 1.581217 4 Cl py
# 41 1.566414 2 C py 163 -1.516500 6 O s
# 86 -1.490387 3 C dyz 93 -1.423717 4 Cl s
#
# Vector 181 Occ=0.000000D+00 E= 3.368337D+00
# MO Center= 4.0D-01, -2.5D-01, 4.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.501562 6 O s 68 -3.676222 3 C s
# 72 -3.195961 3 C s 10 -2.817733 1 C s
# 214 -2.676229 10 H s 64 2.250267 3 C s
# 224 -2.094176 11 H s 82 2.050400 3 C dxx
# 194 2.036187 8 H s 14 1.906264 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.406913D+00
# MO Center= 4.0D-01, -4.5D-01, -1.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.587577 1 C s 43 -2.982360 2 C s
# 13 2.803545 1 C pz 163 2.636204 6 O s
# 68 -2.459454 3 C s 39 -2.368463 2 C s
# 14 2.165640 1 C s 64 2.155403 3 C s
# 42 2.086829 2 C pz 72 1.810245 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.456970D+00
# MO Center= 4.0D-01, -3.7D-01, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.660501 2 C s 163 -4.880840 6 O s
# 14 -3.716155 1 C s 72 -1.895088 3 C s
# 138 -1.641634 5 O s 184 1.637061 7 H s
# 28 1.319149 1 C dyz 39 -1.250129 2 C s
# 45 1.216246 2 C py 7 -1.195152 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.483751D+00
# MO Center= 1.6D-01, -5.5D-01, 3.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.194672 5 O s 43 -3.312500 2 C s
# 163 2.804954 6 O s 40 2.606779 2 C px
# 14 2.444630 1 C s 135 1.737104 5 O px
# 39 -1.726600 2 C s 36 1.687467 2 C px
# 214 1.641466 10 H s 72 1.623374 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.499086D+00
# MO Center= 3.0D-01, -3.1D-01, 5.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.946870 5 O s 72 1.478781 3 C s
# 138 -1.371919 5 O s 39 -1.336805 2 C s
# 41 1.327279 2 C py 135 1.199546 5 O px
# 184 1.188393 7 H s 204 1.136692 9 H s
# 163 -1.084388 6 O s 86 1.077399 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509376D+00
# MO Center= 4.5D-01, -3.4D-01, 4.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.789962 2 C s 72 -3.769726 3 C s
# 68 2.596920 3 C s 224 -2.572888 11 H s
# 42 -2.031490 2 C pz 65 -1.721196 3 C px
# 25 -1.509178 1 C dxy 10 -1.429838 1 C s
# 11 1.419654 1 C px 69 -1.380918 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.532685D+00
# MO Center= 3.6D-01, -3.2D-01, 4.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.467746 1 C s 204 2.530322 9 H s
# 134 2.335890 5 O s 214 2.266603 10 H s
# 72 -2.220448 3 C s 35 -2.016313 2 C s
# 138 -1.822035 5 O s 83 1.597072 3 C dxy
# 64 -1.562608 3 C s 69 -1.435584 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563809D+00
# MO Center= 4.1D-01, -5.5D-01, -2.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.175701 1 C s 163 3.062398 6 O s
# 39 -2.993006 2 C s 43 -2.409545 2 C s
# 194 2.209701 8 H s 68 2.189695 3 C s
# 13 2.124629 1 C pz 224 2.036571 11 H s
# 71 -2.009674 3 C pz 184 -1.870082 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597286D+00
# MO Center= 5.0D-01, -4.0D-01, -1.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.414958 3 C s 194 2.801197 8 H s
# 12 -2.140394 1 C py 39 2.007873 2 C s
# 8 -1.828132 1 C py 41 1.788267 2 C py
# 68 -1.503761 3 C s 109 -1.500817 4 Cl s
# 184 -1.400793 7 H s 11 1.372053 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.626161D+00
# MO Center= 3.8D-01, -4.8D-01, -1.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -4.414080 2 C s 10 4.027122 1 C s
# 55 2.072603 2 C dxz 163 -1.912029 6 O s
# 35 1.760941 2 C s 28 1.692091 1 C dyz
# 42 1.684255 2 C pz 41 -1.660363 2 C py
# 83 1.471168 3 C dxy 69 -1.429726 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642747D+00
# MO Center= 2.5D-01, -6.8D-01, -2.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.338172 2 C s 10 6.078908 1 C s
# 43 -4.630846 2 C s 14 3.633359 1 C s
# 6 -3.426303 1 C s 68 3.303305 3 C s
# 167 -2.822227 6 O s 194 2.739084 8 H s
# 57 -2.706723 2 C dyz 214 -2.437169 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.671207D+00
# MO Center= 3.2D-01, -7.2D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -2.179539 2 C dxz 14 2.029928 1 C s
# 72 -1.675370 3 C s 13 -1.630951 1 C pz
# 40 1.598184 2 C px 42 -1.603406 2 C pz
# 7 1.563713 1 C px 29 -1.384736 1 C dzz
# 38 -1.221600 2 C pz 58 1.179299 2 C dzz
#
# Vector 193 Occ=0.000000D+00 E= 3.675006D+00
# MO Center= 1.5D-01, -7.3D-01, -1.2D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.307019 5 O s 43 2.282354 2 C s
# 163 -1.803901 6 O s 54 -1.770302 2 C dxy
# 184 1.730827 7 H s 58 1.564792 2 C dzz
# 24 -1.531425 1 C dxx 26 1.507837 1 C dxz
# 14 -1.483947 1 C s 68 -1.486354 3 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.685469D+00
# MO Center= 4.9D-01, -4.1D-01, 3.0D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.900682 3 C s 14 2.064906 1 C s
# 57 -1.622948 2 C dyz 224 -1.428625 11 H s
# 72 -1.406704 3 C s 25 1.284236 1 C dxy
# 71 -1.217118 3 C pz 163 1.167496 6 O s
# 184 1.157965 7 H s 10 -1.087532 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.709929D+00
# MO Center= 1.9D-01, -6.1D-01, 8.4D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.200703 10 H s 57 2.064829 2 C dyz
# 194 1.852375 8 H s 43 1.808110 2 C s
# 84 -1.712920 3 C dxz 54 -1.667126 2 C dxy
# 224 -1.603582 11 H s 65 -1.455283 3 C px
# 28 1.312875 1 C dyz 14 -1.239277 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.739547D+00
# MO Center= 1.5D-01, -5.4D-01, -5.1D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.776288 9 H s 39 3.735543 2 C s
# 56 -3.716115 2 C dyy 134 -3.655083 5 O s
# 184 2.682499 7 H s 35 -2.517067 2 C s
# 24 -1.975722 1 C dxx 43 1.956127 2 C s
# 40 -1.797539 2 C px 7 -1.569121 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.822335D+00
# MO Center= -1.2D-01, -3.6D-01, -2.6D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.944231 2 C s 58 -1.890599 2 C dzz
# 25 1.380737 1 C dxy 214 1.384525 10 H s
# 35 -1.333510 2 C s 83 1.334112 3 C dxy
# 65 -1.293343 3 C px 40 -1.249842 2 C px
# 43 1.172841 2 C s 224 -1.171627 11 H s
#
# Vector 198 Occ=0.000000D+00 E= 3.860702D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.044240 2 C s 14 3.989159 1 C s
# 39 -2.778087 2 C s 10 2.442269 1 C s
# 72 -1.545869 3 C s 109 1.223258 4 Cl s
# 17 1.168536 1 C pz 42 0.905160 2 C pz
# 248 0.905368 13 H py 194 -0.750481 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.884412D+00
# MO Center= -2.3D-01, -3.3D-01, 1.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.265639 3 C s 72 1.973504 3 C s
# 14 -1.927993 1 C s 43 -1.894843 2 C s
# 39 -1.584199 2 C s 54 1.390947 2 C dxy
# 64 -1.305679 3 C s 28 -1.090176 1 C dyz
# 57 1.069782 2 C dyz 10 -1.026198 1 C s
#
# Vector 200 Occ=0.000000D+00 E= 3.911659D+00
# MO Center= 2.1D-01, -2.8D-01, 3.5D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.865494 2 C s 39 2.577973 2 C s
# 72 -2.269454 3 C s 14 -1.758206 1 C s
# 68 -1.766851 3 C s 134 -1.661805 5 O s
# 205 -0.969703 9 H s 58 -0.910125 2 C dzz
# 69 0.824590 3 C px 163 0.810443 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.953739D+00
# MO Center= 5.7D-01, -2.3D-01, 9.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.701804 2 C s 14 -2.265509 1 C s
# 72 -1.999329 3 C s 39 1.506123 2 C s
# 69 -1.294545 3 C px 138 -1.140181 5 O s
# 41 -1.068489 2 C py 205 -0.992245 9 H s
# 44 0.912657 2 C px 215 0.879322 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.988997D+00
# MO Center= 7.2D-01, -3.2D-01, -4.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.968416 2 C s 72 -2.329742 3 C s
# 39 0.893688 2 C s 163 0.873205 6 O s
# 45 0.834030 2 C py 195 -0.792000 8 H s
# 25 0.780734 1 C dxy 188 0.757012 7 H py
# 191 -0.758224 7 H py 11 -0.706482 1 C px
#
# Vector 203 Occ=0.000000D+00 E= 4.027728D+00
# MO Center= 6.8D-01, -5.1D-01, -3.5D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.133189 2 C s 72 -1.686353 3 C s
# 204 -1.271331 9 H s 41 -1.192492 2 C py
# 205 -0.962177 9 H s 10 0.880846 1 C s
# 12 0.835685 1 C py 69 -0.790155 3 C px
# 163 -0.780539 6 O s 215 0.774076 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.047374D+00
# MO Center= -1.4D-01, -5.6D-01, 2.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.090437 2 C s 72 -3.441400 3 C s
# 134 -2.429136 5 O s 40 -2.087662 2 C px
# 14 -2.002359 1 C s 10 1.972664 1 C s
# 41 -1.605157 2 C py 39 -1.431101 2 C s
# 135 -1.165681 5 O px 204 -1.170094 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080990D+00
# MO Center= 1.7D-01, -7.4D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.025554 3 C s 43 -2.925098 2 C s
# 39 -1.981368 2 C s 10 1.893009 1 C s
# 42 1.631998 2 C pz 11 -1.422061 1 C px
# 109 -1.144198 4 Cl s 184 1.027883 7 H s
# 163 1.002414 6 O s 224 -0.973156 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.100896D+00
# MO Center= 1.4D-01, -5.4D-01, -3.6D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.657638 1 C s 43 -1.643306 2 C s
# 39 -1.471726 2 C s 68 1.401292 3 C s
# 72 1.297050 3 C s 36 0.931918 2 C px
# 224 -0.921461 11 H s 70 -0.817831 3 C py
# 135 0.779607 5 O px 167 -0.752150 6 O s
#
# Vector 207 Occ=0.000000D+00 E= 4.127140D+00
# MO Center= -5.0D-02, -8.4D-01, -1.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.281601 1 C s 10 2.015348 1 C s
# 72 -1.540593 3 C s 184 1.338876 7 H s
# 12 1.164291 1 C py 194 -1.102341 8 H s
# 46 1.035102 2 C pz 68 -0.987060 3 C s
# 204 -0.963791 9 H s 39 -0.876409 2 C s
#
# Vector 208 Occ=0.000000D+00 E= 4.162608D+00
# MO Center= 4.7D-01, -4.1D-01, 4.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.781974 3 C s 39 -2.176633 2 C s
# 71 -1.806269 3 C pz 163 -1.596773 6 O s
# 134 1.516719 5 O s 64 -1.345953 3 C s
# 72 -1.342148 3 C s 93 -1.311413 4 Cl s
# 82 -1.121228 3 C dxx 14 1.056307 1 C s
#
# Vector 209 Occ=0.000000D+00 E= 4.194712D+00
# MO Center= 3.8D-01, -5.6D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.490659 1 C s 39 -2.879051 2 C s
# 68 2.371922 3 C s 11 -1.794535 1 C px
# 12 -1.572109 1 C py 72 1.481269 3 C s
# 163 -1.448854 6 O s 204 -1.438203 9 H s
# 35 1.380564 2 C s 6 -1.193892 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201099D+00
# MO Center= -1.6D-01, -7.6D-01, -4.7D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.871027 1 C s 43 -2.214455 2 C s
# 235 1.575120 12 H s 42 -1.443991 2 C pz
# 46 1.115326 2 C pz 234 -1.063888 12 H s
# 224 1.026983 11 H s 41 -0.997245 2 C py
# 136 0.987626 5 O py 212 0.897809 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.229983D+00
# MO Center= 4.8D-01, -1.7D-01, 6.0D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.493467 3 C s 68 2.367517 3 C s
# 10 -1.904273 1 C s 14 -1.825445 1 C s
# 39 -1.480984 2 C s 109 -1.241380 4 Cl s
# 163 1.151872 6 O s 40 1.024863 2 C px
# 134 1.025626 5 O s 204 -1.027813 9 H s
#
# Vector 212 Occ=0.000000D+00 E= 4.250466D+00
# MO Center= -1.5D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.262863 3 C s 14 2.061509 1 C s
# 163 1.853511 6 O s 245 -1.850170 13 H s
# 12 1.463264 1 C py 109 1.350154 4 Cl s
# 41 -1.206277 2 C py 235 -1.160559 12 H s
# 13 0.956709 1 C pz 177 -0.953374 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.287651D+00
# MO Center= -7.7D-01, -7.8D-01, -5.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.976051 2 C s 134 3.286426 5 O s
# 39 -2.468161 2 C s 14 -2.194734 1 C s
# 72 -1.988735 3 C s 40 1.427434 2 C px
# 204 -1.287905 9 H s 235 -1.214453 12 H s
# 93 -1.086183 4 Cl s 151 -1.083227 5 O dyy
#
# Vector 214 Occ=0.000000D+00 E= 4.297924D+00
# MO Center= 1.3D-01, -6.6D-02, -6.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.471596 2 C s 39 4.767334 2 C s
# 41 3.186398 2 C py 35 -2.362223 2 C s
# 72 -2.128551 3 C s 14 -1.934467 1 C s
# 204 1.908257 9 H s 45 1.827777 2 C py
# 68 -1.781199 3 C s 56 -1.755217 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.344086D+00
# MO Center= 1.2D-01, -1.0D+00, -3.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.968836 3 C s 14 -2.126976 1 C s
# 68 1.487028 3 C s 184 1.471087 7 H s
# 42 -1.288142 2 C pz 39 1.192996 2 C s
# 38 1.050477 2 C pz 11 -1.037625 1 C px
# 109 -0.965596 4 Cl s 235 -0.963740 12 H s
#
# Vector 216 Occ=0.000000D+00 E= 4.575893D+00
# MO Center= 1.2D-01, 1.6D+00, 8.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.935247 4 Cl s 92 6.331023 4 Cl s
# 119 -4.458163 4 Cl dxx 124 -4.441360 4 Cl dzz
# 122 -4.404505 4 Cl dyy 109 -3.994402 4 Cl s
# 91 -3.672279 4 Cl s 113 -3.129727 4 Cl dxx
# 116 -3.124321 4 Cl dyy 118 -3.136557 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.607307D+00
# MO Center= 5.3D-01, -3.3D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.428221 4 Cl s 72 -2.895228 3 C s
# 43 -2.106552 2 C s 68 -2.062070 3 C s
# 92 1.630186 4 Cl s 205 1.374423 9 H s
# 124 -1.301209 4 Cl dzz 215 1.263884 10 H s
# 119 -1.232807 4 Cl dxx 41 1.167842 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803017D+00
# MO Center= 6.0D-01, -3.7D-01, 5.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.773020 3 C s 14 -2.338700 1 C s
# 43 -1.588118 2 C s 109 -1.577347 4 Cl s
# 38 -1.514571 2 C pz 42 -1.055695 2 C pz
# 67 -0.937455 3 C pz 215 -0.913261 10 H s
# 6 -0.897748 1 C s 9 -0.857512 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.949974D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.060234 2 C s 72 -3.321475 3 C s
# 39 -1.616038 2 C s 14 -1.579240 1 C s
# 205 -1.427381 9 H s 37 1.219132 2 C py
# 68 1.165446 3 C s 206 -1.094134 9 H s
# 109 1.055752 4 Cl s 10 1.014578 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036464D+00
# MO Center= 4.8D-01, -2.6D-01, 4.2D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.091272 2 C s 10 -0.958410 1 C s
# 65 0.897919 3 C px 184 0.810080 7 H s
# 224 0.769072 11 H s 43 -0.710630 2 C s
# 68 -0.644900 3 C s 7 -0.641432 1 C px
# 229 -0.640318 11 H pz 217 0.633189 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089798D+00
# MO Center= 4.7D-01, -9.9D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.101955 2 C s 14 -1.264137 1 C s
# 72 -1.175564 3 C s 134 -0.921324 5 O s
# 161 -0.836441 6 O py 162 0.777488 6 O pz
# 45 0.771377 2 C py 17 -0.757743 1 C pz
# 163 -0.715128 6 O s 166 -0.705076 6 O pz
#
# Vector 222 Occ=0.000000D+00 E= 5.133120D+00
# MO Center= 5.5D-01, -9.1D-01, -8.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.160862 2 C s 196 1.132462 8 H s
# 72 1.060601 3 C s 10 -1.010521 1 C s
# 15 0.930330 1 C px 16 -0.901243 1 C py
# 44 -0.900760 2 C px 161 0.859105 6 O py
# 65 -0.854112 3 C px 14 -0.831449 1 C s
#
# Vector 223 Occ=0.000000D+00 E= 5.189697D+00
# MO Center= -1.1D+00, -7.2D-01, -6.2D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.886803 1 C s 68 1.542794 3 C s
# 133 -1.543017 5 O pz 46 1.493062 2 C pz
# 129 1.172344 5 O pz 137 1.165700 5 O pz
# 42 -1.053832 2 C pz 10 -0.817180 1 C s
# 45 0.813143 2 C py 109 -0.792861 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.587262D+00
# MO Center= -1.1D+00, -7.3D-01, 3.9D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.511639 2 C s 131 1.548009 5 O px
# 134 -1.436587 5 O s 35 -1.281041 2 C s
# 53 -1.226278 2 C dxx 72 1.099538 3 C s
# 127 -1.055904 5 O px 36 0.950771 2 C px
# 132 0.903014 5 O py 148 0.835219 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617254D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.030853 1 C s 39 -1.352840 2 C s
# 162 1.269320 6 O pz 161 1.064575 6 O py
# 8 0.912924 1 C py 138 -0.878465 5 O s
# 158 -0.873148 6 O pz 6 -0.803095 1 C s
# 177 0.763718 6 O dxx 57 0.753113 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.992008D+00
# MO Center= -7.2D-01, -1.0D+00, -9.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.678613 2 C s 72 -1.974307 3 C s
# 39 -1.542307 2 C s 132 -1.309372 5 O py
# 160 -1.304133 6 O px 41 -1.198775 2 C py
# 234 1.079324 12 H s 204 -1.045864 9 H s
# 151 -1.029965 5 O dyy 244 -1.009495 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.011824D+00
# MO Center= -6.4D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.081908 2 C s 160 -1.440228 6 O px
# 244 -1.334407 13 H s 234 -1.303379 12 H s
# 132 1.221527 5 O py 56 -0.998446 2 C dyy
# 177 0.975962 6 O dxx 156 0.854856 6 O px
# 14 0.803337 1 C s 151 0.790837 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.918693D+00
# MO Center= -5.7D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.807572 2 C s 14 -2.005350 1 C s
# 10 -1.298648 1 C s 146 1.294020 5 O dyz
# 172 -1.069165 6 O dxy 72 -0.932674 3 C s
# 173 0.881331 6 O dxz 152 -0.811996 5 O dyz
# 45 0.785923 2 C py 41 0.760551 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.956261D+00
# MO Center= -6.7D-01, -1.2D+00, -9.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.397320 5 O dyz 43 1.190786 2 C s
# 72 -1.133683 3 C s 39 1.110108 2 C s
# 172 1.024123 6 O dxy 152 -0.901156 5 O dyz
# 173 -0.885054 6 O dxz 10 -0.791027 1 C s
# 178 -0.649448 6 O dxy 57 0.561382 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033157D+00
# MO Center= -6.3D-01, -1.2D+00, -9.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.395576 3 C s 144 1.252172 5 O dxz
# 10 -1.210203 1 C s 150 -0.894828 5 O dxz
# 43 -0.659530 2 C s 55 -0.625513 2 C dxz
# 172 -0.584438 6 O dxy 176 0.587278 6 O dzz
# 134 -0.580329 5 O s 174 -0.573395 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.055476D+00
# MO Center= -4.8D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.163992 1 C s 134 -1.032805 5 O s
# 144 -1.036361 5 O dxz 14 0.994509 1 C s
# 42 -0.796693 2 C pz 150 0.735843 5 O dxz
# 176 0.663743 6 O dzz 174 -0.655694 6 O dyy
# 72 -0.558031 3 C s 175 -0.518755 6 O dyz
#
# Vector 232 Occ=0.000000D+00 E= 7.127565D+00
# MO Center= -1.1D+00, -9.0D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.873478 2 C s 134 1.603527 5 O s
# 143 -1.443977 5 O dxy 43 -1.277638 2 C s
# 234 -1.223137 12 H s 136 1.146095 5 O py
# 149 1.105174 5 O dxy 10 -1.015914 1 C s
# 35 -0.935556 2 C s 54 0.864043 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.174037D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.946151 6 O s 14 -1.656050 1 C s
# 43 1.454931 2 C s 173 1.178806 6 O dxz
# 144 1.120904 5 O dxz 244 -0.997056 13 H s
# 179 -0.906511 6 O dxz 164 -0.887300 6 O px
# 175 -0.890537 6 O dyz 150 -0.869983 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.271756D+00
# MO Center= 1.3D-01, -1.6D+00, -2.0D+00, r^2= 7.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.397809 6 O s 43 -2.042719 2 C s
# 175 -1.543672 6 O dyz 181 1.423898 6 O dyz
# 6 -1.294790 1 C s 244 -1.212760 13 H s
# 14 1.128666 1 C s 166 1.117084 6 O pz
# 165 1.068842 6 O py 134 1.043500 5 O s
#
# Vector 235 Occ=0.000000D+00 E= 7.299581D+00
# MO Center= -1.2D+00, -8.6D-01, -2.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.401426 5 O s 43 -2.156023 2 C s
# 135 1.421975 5 O px 40 1.322294 2 C px
# 234 -1.306171 12 H s 35 -1.230139 2 C s
# 153 -1.106031 5 O dzz 143 1.053874 5 O dxy
# 138 1.029034 5 O s 68 -0.959010 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487304D+00
# MO Center= -1.2D+00, -9.1D-01, -3.3D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.442611 2 C s 234 -1.738635 12 H s
# 138 -1.726645 5 O s 135 -1.441507 5 O px
# 39 1.373429 2 C s 136 1.301692 5 O py
# 40 -1.121164 2 C px 151 1.078871 5 O dyy
# 109 -0.985830 4 Cl s 145 -0.989758 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.496527D+00
# MO Center= -6.9D-02, -1.5D+00, -1.7D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.270201 2 C s 244 1.908508 13 H s
# 164 1.608394 6 O px 72 -1.409143 3 C s
# 14 -1.339279 1 C s 171 1.039475 6 O dxx
# 177 -1.033226 6 O dxx 10 -0.964261 1 C s
# 45 0.952514 2 C py 250 0.945978 13 H px
#
# Vector 238 Occ=0.000000D+00 E= 8.757209D+00
# MO Center= 4.8D-01, 6.7D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.082765 3 C s 64 6.004310 3 C s
# 76 -3.129972 3 C dxx 79 -3.123321 3 C dyy
# 81 -3.117687 3 C dzz 82 -2.753829 3 C dxx
# 87 -2.737211 3 C dzz 85 -2.685794 3 C dyy
# 10 -2.092878 1 C s 72 1.935193 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839763D+00
# MO Center= 3.5D-01, -7.0D-01, -4.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.700311 1 C s 39 -7.396081 2 C s
# 6 3.835484 1 C s 35 -3.401976 2 C s
# 68 2.961372 3 C s 27 -2.378461 1 C dyy
# 18 -2.317654 1 C dxx 21 -2.325913 1 C dyy
# 24 -2.311793 1 C dxx 29 -2.301431 1 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.843927D+00
# MO Center= 2.7D-01, -7.5D-01, -3.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.066187 2 C s 10 4.683768 1 C s
# 6 4.168380 1 C s 43 -4.170150 2 C s
# 14 4.074871 1 C s 35 4.030000 2 C s
# 56 -2.611616 2 C dyy 58 -2.479213 2 C dzz
# 47 -2.457155 2 C dxx 52 -2.461827 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434142D+01
# MO Center= 8.8D-02, 1.9D+00, 9.2D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.352397 4 Cl s 92 4.869724 4 Cl s
# 90 -3.142703 4 Cl s 113 -2.636909 4 Cl dxx
# 116 -2.644249 4 Cl dyy 118 -2.636570 4 Cl dzz
# 119 -2.111068 4 Cl dxx 124 -2.111782 4 Cl dzz
# 122 -2.077859 4 Cl dyy 109 -1.636435 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776702D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.702192 6 O s 163 6.194309 6 O s
# 43 -5.150579 2 C s 14 4.966861 1 C s
# 174 -3.306350 6 O dyy 176 -3.304308 6 O dzz
# 171 -3.286515 6 O dxx 167 -3.114713 6 O s
# 182 -2.719088 6 O dzz 180 -2.705023 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781835D+01
# MO Center= -1.4D+00, -7.7D-01, 1.2D-02, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.623124 5 O s 134 6.567516 5 O s
# 43 5.867664 2 C s 138 -3.909809 5 O s
# 142 -3.303338 5 O dxx 147 -3.312709 5 O dzz
# 145 -3.296066 5 O dyy 14 -3.050759 1 C s
# 148 -2.795542 5 O dxx 153 -2.775152 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602178D+01
# MO Center= 9.0D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.228686 4 Cl px 94 3.203509 4 Cl px
# 100 -2.307544 4 Cl px 103 1.267773 4 Cl px
# 99 -1.162676 4 Cl pz 96 -1.153608 4 Cl pz
# 102 0.831113 4 Cl pz 106 -0.618318 4 Cl px
# 105 -0.458001 4 Cl pz 98 0.445739 4 Cl py
#
# Vector 245 Occ=0.000000D+00 E= 2.615254D+01
# MO Center= 8.9D-02, 1.9D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.437588 2 C s 99 -3.262846 4 Cl pz
# 96 -3.241211 4 Cl pz 102 2.354012 4 Cl pz
# 72 -2.042878 3 C s 39 -1.883745 2 C s
# 14 -1.808594 1 C s 105 -1.329450 4 Cl pz
# 97 -1.122640 4 Cl px 94 -1.115264 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717899D+01
# MO Center= 9.8D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.524886 4 Cl py 98 3.514814 4 Cl py
# 101 -2.754693 4 Cl py 104 2.019807 4 Cl py
# 39 1.767152 2 C s 68 1.745065 3 C s
# 93 -1.146331 4 Cl s 70 0.902717 3 C py
# 92 0.783620 4 Cl s 134 -0.712615 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504677D+01
# MO Center= 4.2D-01, -2.6D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.700098 3 C s 64 5.184926 3 C s
# 39 4.410856 2 C s 60 -4.224073 3 C s
# 43 -3.504329 2 C s 14 3.012843 1 C s
# 85 -2.874766 3 C dyy 87 -2.721032 3 C dzz
# 82 -2.705354 3 C dxx 79 -2.611591 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550745D+01
# MO Center= 5.0D-01, -6.4D-01, -7.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.346563 1 C s 39 6.792321 2 C s
# 6 4.694796 1 C s 2 -3.871227 1 C s
# 68 -3.604484 3 C s 14 3.522561 1 C s
# 43 -3.075294 2 C s 24 -2.675491 1 C dxx
# 29 -2.672202 1 C dzz 27 -2.492451 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587544D+01
# MO Center= 1.9D-01, -7.2D-01, -1.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.650708 2 C s 10 -7.043137 1 C s
# 68 -3.892770 3 C s 31 -3.752133 2 C s
# 35 3.766496 2 C s 56 -3.022528 2 C dyy
# 53 -2.891689 2 C dxx 58 -2.837358 2 C dzz
# 2 2.420413 1 C s 50 -2.325982 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.730971D+01
# MO Center= 8.3D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.932969 6 O s 159 5.143169 6 O s
# 14 4.795890 1 C s 43 -4.464995 2 C s
# 155 -4.178344 6 O s 167 -3.246518 6 O s
# 154 2.606486 6 O s 180 -2.373250 6 O dyy
# 182 -2.381460 6 O dzz 177 -2.354471 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771738D+01
# MO Center= -1.3D+00, -8.3D-01, -1.3D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.489070 2 C s 134 6.475363 5 O s
# 130 5.105272 5 O s 14 -4.390443 1 C s
# 138 -4.260163 5 O s 126 -4.210488 5 O s
# 125 2.613492 5 O s 148 -2.508101 5 O dxx
# 151 -2.464572 5 O dyy 153 -2.470433 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211145D+02
# MO Center= 8.9D-02, 1.9D+00, 9.2D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766594 4 Cl s
# 88 -1.555297 4 Cl s 93 1.200884 4 Cl s
# 92 1.088696 4 Cl s 91 0.776469 4 Cl s
# 113 -0.623603 4 Cl dxx 116 -0.625002 4 Cl dyy
# 118 -0.623527 4 Cl dzz 119 -0.469017 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.03638780 y = 0.10994825 z = 0.04806112
#
# moments of inertia (a.u.)
# ------------------
# 1222.122305845630 -46.817814199415 19.773700344682
# -46.817814199415 722.102810168053 -445.849430650335
# 19.773700344682 -445.849430650335 868.502338956142
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.213629 0.462554 0.462554 -0.711480
# 1 0 1 0 0.130867 -0.317509 -0.317509 0.765885
# 1 0 0 1 0.589728 -0.345004 -0.345004 1.279736
#
# 2 2 0 0 -31.917851 -70.118714 -70.118714 108.319578
# 2 1 1 0 -1.149384 -11.575973 -11.575973 22.002562
# 2 1 0 1 2.921624 5.373491 5.373491 -7.825357
# 2 0 2 0 -36.670156 -192.861903 -192.861903 349.053650
# 2 0 1 1 -3.909977 -114.247549 -114.247549 224.585121
# 2 0 0 2 -34.599700 -164.290210 -164.290210 293.980720
#
# Line search:
# step= 1.00 grad=-3.5D-06 hess= 1.5D-06 energy= -729.302481 mode=accept
# new step= 1.00 predicted energy= -729.302481
#
# --------
# Step 9
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.66106257 -0.65542137 -1.15699680
# 2 C 6.0000 -0.03375765 -0.82610944 0.19202691
# 3 C 6.0000 0.46808176 0.10330801 1.28324933
# 4 Cl 17.0000 0.08905448 1.85397799 0.92433788
# 5 O 8.0000 -1.44951492 -0.75167756 0.03436115
# 6 O 8.0000 0.20798737 -1.62723138 -2.08491297
# 7 H 1.0000 1.73553365 -0.80552734 -1.04690056
# 8 H 1.0000 0.49696459 0.35810864 -1.53670971
# 9 H 1.0000 0.15692812 -1.84437521 0.54125812
# 10 H 1.0000 1.54609694 0.04131923 1.40027206
# 11 H 1.0000 -0.02122820 -0.11030530 2.22740300
# 12 H 1.0000 -1.68950563 0.17652938 -0.07727199
# 13 H 1.0000 -0.75531430 -1.62747824 -2.04984968
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.4992809406
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.7114796797 0.7658845867 1.2797360193
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 3619.5
# Time prior to 1st pass: 3619.6
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024818543 -1.04D+03 1.91D-06 2.34D-08 3653.5
# d= 0,ls=0.0,diis 2 -729.3024818514 2.84D-09 2.18D-06 5.59D-08 3687.0
#
#
# Total DFT energy = -729.302481851432
# One electron energy = -1616.275185352358
# Coulomb energy = 641.850221803830
# Exchange-Corr. energy = -64.376799243505
# Nuclear repulsion energy = 309.499280940601
#
# Numeric. integr. density = 57.999968415510
#
# Total iterative time = 67.4s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015595D+02
# MO Center= 8.9D-02, 1.9D+00, 9.2D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915305D+01
# MO Center= -1.4D+00, -7.5D-01, 3.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037248 5 O s 43 0.034773 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913418D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.037951 2 C s 163 0.034509 6 O s
# 14 0.034223 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025314D+01
# MO Center= 3.4D-01, -1.3D-01, 1.0D+00, r^2= 4.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.488479 3 C s 60 0.391749 3 C s
# 30 0.284371 2 C s 31 0.227922 2 C s
# 68 0.053398 3 C s 39 0.046194 2 C s
# 64 0.027897 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025286D+01
# MO Center= 9.3D-02, -5.9D-01, 4.7D-01, r^2= 4.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.488589 2 C s 31 0.391461 2 C s
# 59 -0.284390 3 C s 60 -0.227957 3 C s
# 39 0.076182 2 C s 68 -0.043682 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023045D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453002 1 C s
# 10 0.071394 1 C s 6 0.028620 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473599D+00
# MO Center= 8.9D-02, 1.9D+00, 9.2D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237833D+00
# MO Center= 8.9D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.183558 4 Cl py 98 0.320048 4 Cl py
# 94 -0.256638 4 Cl px 96 -0.234089 4 Cl pz
# 97 -0.069396 4 Cl px 99 -0.063297 4 Cl pz
# 101 0.050833 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228591D+00
# MO Center= 8.9D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.891077 4 Cl px 96 0.779690 4 Cl pz
# 95 0.347439 4 Cl py 97 0.240878 4 Cl px
# 99 0.210769 4 Cl pz 98 0.093923 4 Cl py
# 100 0.037651 4 Cl px 102 0.032936 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228161D+00
# MO Center= 8.9D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.927320 4 Cl pz 94 -0.814083 4 Cl px
# 99 0.250672 4 Cl pz 97 -0.220061 4 Cl px
# 102 0.039144 4 Cl pz 100 -0.034368 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057473D+00
# MO Center= -9.3D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.448177 5 O s 134 0.296486 5 O s
# 159 0.204074 6 O s 35 0.159232 2 C s
# 126 -0.151803 5 O s 163 0.132532 6 O s
# 125 -0.098480 5 O s 6 0.092619 1 C s
# 233 0.079525 12 H s 155 -0.069407 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026305D+00
# MO Center= -1.4D-01, -1.3D+00, -1.5D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469100 6 O s 163 0.301897 6 O s
# 130 -0.233379 5 O s 155 -0.157732 6 O s
# 134 -0.155763 5 O s 6 0.123902 1 C s
# 154 -0.102275 6 O s 43 -0.100801 2 C s
# 243 0.083035 13 H s 126 0.078641 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.720735D-01
# MO Center= 1.9D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.555999 4 Cl s 91 -0.311448 4 Cl s
# 64 0.270540 3 C s 93 0.211213 4 Cl s
# 90 -0.172633 4 Cl s 130 -0.101640 5 O s
# 60 -0.094918 3 C s 109 0.095227 4 Cl s
# 35 0.087706 2 C s 89 0.084554 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.753713D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.343802 4 Cl s 35 -0.306426 2 C s
# 6 -0.210331 1 C s 91 -0.191272 4 Cl s
# 64 -0.168515 3 C s 43 0.146243 2 C s
# 93 0.144079 4 Cl s 130 0.136046 5 O s
# 159 0.110946 6 O s 31 0.108383 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.937217D-01
# MO Center= 4.4D-01, -2.6D-01, -8.3D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318839 1 C s 64 -0.291101 3 C s
# 92 0.231650 4 Cl s 91 -0.130167 4 Cl s
# 159 -0.127901 6 O s 93 0.121150 4 Cl s
# 68 -0.112838 3 C s 2 -0.110217 1 C s
# 38 -0.109666 2 C pz 60 0.099681 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.280711D-01
# MO Center= -1.6D-01, -5.1D-01, 2.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252400 2 C s 64 -0.207522 3 C s
# 43 -0.181097 2 C s 6 -0.167604 1 C s
# 92 0.158575 4 Cl s 131 0.140896 5 O px
# 132 -0.127918 5 O py 234 -0.101870 12 H s
# 93 0.099176 4 Cl s 127 0.095737 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.411118D-01
# MO Center= -2.7D-02, -8.7D-01, -7.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.207369 6 O px 156 0.143412 6 O px
# 43 0.136695 2 C s 164 0.133963 6 O px
# 244 -0.130063 13 H s 132 -0.120868 5 O py
# 8 -0.114543 1 C py 9 -0.113502 1 C pz
# 37 -0.111640 2 C py 67 0.106978 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.105724D-01
# MO Center= -1.3D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.170963 5 O px 36 0.158382 2 C px
# 135 -0.131496 5 O px 127 -0.116139 5 O px
# 132 0.112053 5 O py 8 -0.109973 1 C py
# 234 0.109423 12 H s 32 0.108266 2 C px
# 194 -0.107137 8 H s 204 0.099255 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.015913D-01
# MO Center= 1.4D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.203248 3 C px 214 0.161922 10 H s
# 61 0.144362 3 C px 38 -0.126056 2 C pz
# 69 0.123806 3 C px 14 -0.121248 1 C s
# 134 0.121306 5 O s 213 0.120180 10 H s
# 132 -0.117954 5 O py 37 -0.113670 2 C py
#
# Vector 20 Occ=2.000000D+00 E=-4.626959D-01
# MO Center= 2.2D-01, -4.3D-01, -4.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.150991 1 C py 104 0.149662 4 Cl py
# 160 -0.134586 6 O px 162 -0.120736 6 O pz
# 7 0.117787 1 C px 194 0.105890 8 H s
# 4 0.104336 1 C py 38 0.097356 2 C pz
# 95 -0.097022 4 Cl py 67 0.095708 3 C pz
#
# Vector 21 Occ=2.000000D+00 E=-4.594955D-01
# MO Center= 1.5D-01, -3.6D-01, 3.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.167510 3 C pz 224 0.154948 11 H s
# 65 -0.119206 3 C px 63 0.116534 3 C pz
# 223 0.116992 11 H s 71 0.115773 3 C pz
# 162 0.115769 6 O pz 7 -0.109830 1 C px
# 166 0.096856 6 O pz 38 -0.095184 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.360456D-01
# MO Center= 5.4D-01, -2.0D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.222557 4 Cl py 161 0.171268 6 O py
# 7 -0.156280 1 C px 184 -0.147968 7 H s
# 95 -0.145311 4 Cl py 66 -0.134559 3 C py
# 165 0.135140 6 O py 9 -0.133771 1 C pz
# 93 0.126069 4 Cl s 157 0.116243 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042290D-01
# MO Center= -1.7D-01, -1.1D-01, 2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.271622 4 Cl py 131 0.191185 5 O px
# 95 -0.176333 4 Cl py 135 0.156979 5 O px
# 101 0.131649 4 Cl py 127 0.130009 5 O px
# 107 0.127248 4 Cl py 93 0.117227 4 Cl s
# 161 -0.113285 6 O py 66 -0.105739 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.670801D-01
# MO Center= -3.0D-01, -6.7D-01, -1.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.259331 2 C s 72 -0.203720 3 C s
# 132 0.186622 5 O py 162 -0.163520 6 O pz
# 204 0.162517 9 H s 37 -0.159996 2 C py
# 136 0.150101 5 O py 134 -0.147945 5 O s
# 166 -0.144980 6 O pz 128 0.131157 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.540278D-01
# MO Center= -1.4D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.184098 6 O px 163 -0.184542 6 O s
# 133 0.172605 5 O pz 137 0.157459 5 O pz
# 162 0.157574 6 O pz 164 -0.140981 6 O px
# 166 0.135106 6 O pz 132 0.129949 5 O py
# 159 -0.130485 6 O s 156 -0.129493 6 O px
#
# Vector 26 Occ=2.000000D+00 E=-3.280682D-01
# MO Center= -4.0D-02, 1.2D+00, 6.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.405623 2 C s 105 0.406800 4 Cl pz
# 108 0.282722 4 Cl pz 96 -0.253325 4 Cl pz
# 103 0.226705 4 Cl px 102 0.191788 4 Cl pz
# 72 -0.182228 3 C s 106 0.159453 4 Cl px
# 104 0.155562 4 Cl py 14 -0.142112 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.210513D-01
# MO Center= 1.1D-01, 1.3D+00, 6.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.418715 4 Cl px 106 0.289737 4 Cl px
# 105 -0.282077 4 Cl pz 94 -0.260059 4 Cl px
# 100 0.197219 4 Cl px 108 -0.197537 4 Cl pz
# 96 0.175677 4 Cl pz 102 -0.133446 4 Cl pz
# 196 0.114753 8 H s 43 -0.103003 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.146890D-01
# MO Center= -4.8D-01, -4.2D-01, -2.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.301572 5 O pz 137 0.291611 5 O pz
# 103 -0.210946 4 Cl px 129 0.208672 5 O pz
# 72 0.198010 3 C s 43 -0.159419 2 C s
# 161 -0.156794 6 O py 106 -0.148924 4 Cl px
# 165 -0.135804 6 O py 94 0.130440 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.806262D-01
# MO Center= 6.1D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.280643 2 C s 162 0.249545 6 O pz
# 166 0.244852 6 O pz 161 -0.224134 6 O py
# 165 -0.209764 6 O py 14 -0.203371 1 C s
# 158 0.172811 6 O pz 105 0.160731 4 Cl pz
# 157 -0.154419 6 O py 137 -0.142912 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.863348D-02
# MO Center= 2.1D-01, 7.0D-01, 9.5D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.750998 3 C s 109 -2.206274 4 Cl s
# 43 -1.190836 2 C s 74 1.106479 3 C py
# 111 0.881038 4 Cl py 216 -0.770377 10 H s
# 196 0.625700 8 H s 68 0.554493 3 C s
# 45 -0.523263 2 C py 236 0.475503 12 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.582738D-02
# MO Center= 3.0D-01, -2.2D-01, 7.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.302225 1 C s 72 3.235012 3 C s
# 43 -1.510661 2 C s 226 -1.195151 11 H s
# 206 -0.948030 9 H s 216 -0.933845 10 H s
# 45 -0.800090 2 C py 196 -0.696561 8 H s
# 186 -0.543851 7 H s 236 -0.487764 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 6.935924D-03
# MO Center= -3.9D-01, -2.4D-02, -5.4D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.585872 10 H s 72 1.259830 3 C s
# 109 -1.107733 4 Cl s 73 -1.039863 3 C px
# 246 -0.986743 13 H s 46 -0.953553 2 C pz
# 236 -0.876424 12 H s 111 0.629663 4 Cl py
# 186 0.604671 7 H s 196 -0.575136 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.151348D-02
# MO Center= 4.4D-01, -5.3D-01, 4.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.856953 1 C s 226 2.603949 11 H s
# 43 -2.360900 2 C s 186 -1.834950 7 H s
# 72 -1.370550 3 C s 45 -1.096461 2 C py
# 73 1.097005 3 C px 206 -1.080652 9 H s
# 216 -0.835172 10 H s 236 0.809613 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.341730D-02
# MO Center= 4.2D-01, -1.2D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.891449 9 H s 45 2.282875 2 C py
# 43 -2.047220 2 C s 216 -1.306427 10 H s
# 186 -0.998750 7 H s 196 -0.983874 8 H s
# 14 0.821267 1 C s 205 0.764146 9 H s
# 73 0.725679 3 C px 226 0.635025 11 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.522765D-02
# MO Center= 2.5D-01, 5.2D-01, -2.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.467438 1 C s 43 -7.916682 2 C s
# 196 -4.076406 8 H s 226 -3.413890 11 H s
# 216 2.985374 10 H s 45 -1.955415 2 C py
# 72 1.942147 3 C s 73 -1.849226 3 C px
# 236 1.611415 12 H s 15 -1.369846 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.781560D-02
# MO Center= 6.5D-01, -3.6D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.305233 2 C s 72 -11.588697 3 C s
# 216 3.246584 10 H s 186 -2.869386 7 H s
# 75 2.613987 3 C pz 45 2.150922 2 C py
# 246 1.727972 13 H s 15 1.587030 1 C px
# 109 1.331006 4 Cl s 236 -1.258740 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.772274D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.980631 9 H s 186 3.899835 7 H s
# 196 -3.459389 8 H s 43 3.291027 2 C s
# 226 3.195022 11 H s 45 -2.778247 2 C py
# 14 -2.334597 1 C s 75 -1.569198 3 C pz
# 16 1.429319 1 C py 17 -1.359018 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.366612D-02
# MO Center= 5.2D-01, -3.2D-01, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.249165 3 C s 43 -8.712710 2 C s
# 44 -2.718179 2 C px 75 -2.509134 3 C pz
# 186 -2.363261 7 H s 15 2.073983 1 C px
# 109 -1.906298 4 Cl s 45 -1.865457 2 C py
# 196 1.731527 8 H s 73 -1.476591 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.093946D-02
# MO Center= 2.0D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.698631 3 C s 109 -4.418494 4 Cl s
# 43 -3.168463 2 C s 111 2.403723 4 Cl py
# 74 2.261021 3 C py 73 -1.448068 3 C px
# 226 -1.423991 11 H s 44 1.359670 2 C px
# 196 -1.327106 8 H s 206 1.193774 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.048137D-02
# MO Center= 2.5D-01, -3.2D-01, 4.3D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.793267 2 C s 14 -8.738218 1 C s
# 72 -7.102173 3 C s 45 5.225570 2 C py
# 206 3.545960 9 H s 75 2.684067 3 C pz
# 138 -2.590920 5 O s 17 -2.575556 1 C pz
# 73 2.239692 3 C px 15 2.020179 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.031396D-02
# MO Center= -1.2D-01, 3.5D-01, -1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.674358 1 C s 43 -4.736591 2 C s
# 15 -3.590828 1 C px 17 3.369547 1 C pz
# 46 2.430419 2 C pz 167 -2.356149 6 O s
# 206 -1.919594 9 H s 72 -1.868685 3 C s
# 138 -1.654640 5 O s 45 -1.600701 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 9.551163D-02
# MO Center= -1.5D-01, -4.4D-01, -5.1D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.730710 2 C s 14 -8.974826 1 C s
# 72 -8.246809 3 C s 75 4.310290 3 C pz
# 16 2.846317 1 C py 167 2.401709 6 O s
# 186 2.333790 7 H s 216 -2.282088 10 H s
# 44 2.078306 2 C px 246 2.039141 13 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.001151D-01
# MO Center= 2.9D-01, -3.2D-01, 4.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.427307 7 H s 206 -4.323681 9 H s
# 14 4.264540 1 C s 43 3.744544 2 C s
# 216 -3.024845 10 H s 72 -2.841865 3 C s
# 75 2.583408 3 C pz 109 2.588735 4 Cl s
# 15 -2.313596 1 C px 17 2.274430 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089352D-01
# MO Center= 9.2D-01, -2.8D-01, 7.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.980854 3 C s 43 4.639705 2 C s
# 206 -3.478970 9 H s 45 -3.231540 2 C py
# 186 -2.917442 7 H s 15 2.688120 1 C px
# 14 -2.152432 1 C s 226 -2.155004 11 H s
# 216 -2.098148 10 H s 73 1.558193 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.120782D-01
# MO Center= -6.9D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.986184 3 C s 43 7.485650 2 C s
# 44 2.892635 2 C px 236 2.731472 12 H s
# 14 -2.478062 1 C s 110 1.832369 4 Cl px
# 206 -1.690901 9 H s 112 1.596100 4 Cl pz
# 109 1.235851 4 Cl s 73 -0.868035 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164193D-01
# MO Center= 7.6D-01, 1.9D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.832993 3 C s 43 -7.259958 2 C s
# 14 3.655878 1 C s 16 -3.560709 1 C py
# 216 -2.941772 10 H s 196 2.915301 8 H s
# 109 -2.725470 4 Cl s 186 -2.688435 7 H s
# 236 1.734629 12 H s 206 -1.633955 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.196717D-01
# MO Center= 3.2D-02, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.781485 2 C s 72 -17.593609 3 C s
# 46 9.567633 2 C pz 45 7.217360 2 C py
# 74 5.409187 3 C py 73 5.171292 3 C px
# 216 -3.949954 10 H s 14 -3.578715 1 C s
# 109 -2.388555 4 Cl s 186 2.273482 7 H s
#
# Vector 48 Occ=0.000000D+00 E= 1.262719D-01
# MO Center= 1.0D+00, -3.9D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.200901 3 C s 73 -5.572382 3 C px
# 226 -5.577158 11 H s 14 -5.247953 1 C s
# 216 4.923637 10 H s 186 4.241908 7 H s
# 45 -4.153419 2 C py 206 -3.706765 9 H s
# 43 3.284772 2 C s 44 3.058274 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.281568D-01
# MO Center= 1.9D-01, 1.3D-01, 1.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 4.637407 9 H s 196 -4.569768 8 H s
# 45 4.361220 2 C py 46 -4.319918 2 C pz
# 226 -3.606869 11 H s 74 -3.471799 3 C py
# 109 3.453363 4 Cl s 73 -3.358036 3 C px
# 17 -2.971732 1 C pz 186 -2.945855 7 H s
#
# Vector 50 Occ=0.000000D+00 E= 1.383556D-01
# MO Center= 2.2D-02, 5.2D-01, -8.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.874473 1 C s 43 -23.070570 2 C s
# 46 9.838831 2 C pz 196 -8.456888 8 H s
# 15 -5.306810 1 C px 45 -3.576263 2 C py
# 74 3.211403 3 C py 167 -3.062353 6 O s
# 17 2.338577 1 C pz 236 2.300943 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441549D-01
# MO Center= 4.1D-01, -7.5D-01, 8.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.551466 2 C s 72 -31.960518 3 C s
# 206 -7.528253 9 H s 109 7.453507 4 Cl s
# 14 -4.945129 1 C s 226 4.648434 11 H s
# 44 4.357570 2 C px 196 -3.689860 8 H s
# 46 3.476670 2 C pz 17 -3.051724 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.497937D-01
# MO Center= 8.1D-01, -6.3D-01, 3.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.863958 3 C s 14 -16.150561 1 C s
# 45 -7.646277 2 C py 186 7.595465 7 H s
# 43 -6.828862 2 C s 46 -6.805595 2 C pz
# 75 -6.802416 3 C pz 17 -6.005394 1 C pz
# 226 5.954261 11 H s 216 -5.867009 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.649321D-01
# MO Center= 1.1D-01, -3.8D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.538202 2 C s 14 18.444593 1 C s
# 72 -8.300444 3 C s 46 7.547884 2 C pz
# 109 7.201698 4 Cl s 17 5.279679 1 C pz
# 138 4.141055 5 O s 45 -3.882347 2 C py
# 75 3.369087 3 C pz 226 -2.873947 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.741813D-01
# MO Center= 3.0D-01, -1.1D-01, -1.6D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.428089 2 C s 14 -20.676153 1 C s
# 72 -12.462590 3 C s 44 6.229262 2 C px
# 75 5.676587 3 C pz 74 5.530021 3 C py
# 17 -4.823174 1 C pz 196 -4.622722 8 H s
# 109 -4.562376 4 Cl s 45 3.584391 2 C py
#
# Vector 55 Occ=0.000000D+00 E= 1.771954D-01
# MO Center= 5.0D-01, -1.8D-01, 3.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.439571 2 C s 109 -14.940329 4 Cl s
# 14 -13.220100 1 C s 74 8.051695 3 C py
# 44 7.086861 2 C px 72 5.999131 3 C s
# 17 -5.154774 1 C pz 196 -4.896289 8 H s
# 111 4.586691 4 Cl py 16 4.297083 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.841472D-01
# MO Center= 2.1D-02, -9.6D-01, -9.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.505162 2 C s 14 -17.449445 1 C s
# 72 -13.649098 3 C s 45 8.332772 2 C py
# 15 5.134064 1 C px 186 -5.016462 7 H s
# 17 -4.103287 1 C pz 206 3.640099 9 H s
# 196 3.617054 8 H s 16 -2.617209 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.013431D-01
# MO Center= -1.4D-01, -4.4D-01, -3.6D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.257490 2 C s 72 -17.352050 3 C s
# 14 -5.195986 1 C s 73 4.656587 3 C px
# 46 4.623727 2 C pz 75 4.255521 3 C pz
# 45 3.839883 2 C py 216 -3.274420 10 H s
# 74 3.100901 3 C py 196 2.951774 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.177735D-01
# MO Center= 1.7D-01, -4.7D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.477404 2 C s 72 -19.738451 3 C s
# 74 7.445007 3 C py 109 -6.748675 4 Cl s
# 45 6.514511 2 C py 46 4.692451 2 C pz
# 75 4.684785 3 C pz 44 3.770994 2 C px
# 10 3.459762 1 C s 14 -3.385572 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.244150D-01
# MO Center= -3.6D-01, -2.7D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.502091 2 C s 14 -23.312200 1 C s
# 72 -18.104859 3 C s 109 6.902168 4 Cl s
# 39 -5.445184 2 C s 46 -5.378284 2 C pz
# 45 4.647328 2 C py 17 -4.471780 1 C pz
# 15 3.836947 1 C px 235 -3.316720 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.290288D-01
# MO Center= -2.1D-01, -6.8D-01, -5.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.333636 1 C s 43 -18.863162 2 C s
# 46 8.119479 2 C pz 17 5.734382 1 C pz
# 72 -5.389671 3 C s 109 -4.071322 4 Cl s
# 45 2.882887 2 C py 93 2.488799 4 Cl s
# 75 2.396712 3 C pz 205 2.406340 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.384852D-01
# MO Center= 5.6D-02, -7.4D-01, -6.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.613648 3 C s 43 15.513484 2 C s
# 14 -9.153032 1 C s 10 -5.823298 1 C s
# 46 5.839575 2 C pz 73 5.591293 3 C px
# 226 4.656722 11 H s 39 4.444899 2 C s
# 109 3.219208 4 Cl s 74 3.074825 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.490194D-01
# MO Center= 2.0D-01, -2.9D-01, -1.2D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.781991 1 C s 43 -23.708969 2 C s
# 72 9.109387 3 C s 68 6.106550 3 C s
# 45 -5.549048 2 C py 17 4.260893 1 C pz
# 39 -4.216557 2 C s 15 -3.748333 1 C px
# 109 3.254414 4 Cl s 46 3.230030 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.558432D-01
# MO Center= -2.0D-01, -7.2D-01, -7.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.031076 3 C s 43 -17.551686 2 C s
# 109 -6.974930 4 Cl s 75 -5.632711 3 C pz
# 45 -4.831396 2 C py 44 -3.274523 2 C px
# 215 -2.202443 10 H s 195 2.091242 8 H s
# 138 2.061717 5 O s 15 1.981027 1 C px
#
# Vector 64 Occ=0.000000D+00 E= 2.676881D-01
# MO Center= 7.2D-02, -9.2D-01, 4.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.874318 3 C s 14 -18.389755 1 C s
# 109 -8.164836 4 Cl s 46 -7.411420 2 C pz
# 206 7.035986 9 H s 45 6.325370 2 C py
# 43 -4.745184 2 C s 205 4.255743 9 H s
# 75 -4.227762 3 C pz 216 -4.162560 10 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.697344D-01
# MO Center= -7.4D-02, -3.2D-01, -8.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 27.030616 3 C s 14 -23.281351 1 C s
# 109 -8.114419 4 Cl s 46 -5.863033 2 C pz
# 75 -4.939307 3 C pz 17 -4.892437 1 C pz
# 195 4.306201 8 H s 45 -2.839634 2 C py
# 196 2.787153 8 H s 215 -2.764616 10 H s
#
# Vector 66 Occ=0.000000D+00 E= 2.913033D-01
# MO Center= 2.1D-01, -7.5D-01, -6.3D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.343400 3 C s 43 -25.442029 2 C s
# 109 -13.745626 4 Cl s 45 -5.839894 2 C py
# 15 -5.056369 1 C px 73 -4.713795 3 C px
# 75 -4.610476 3 C pz 225 -3.715556 11 H s
# 186 3.636810 7 H s 74 3.525487 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014888D-01
# MO Center= 2.5D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.984231 2 C s 14 -12.672173 1 C s
# 72 -8.705411 3 C s 17 -7.643298 1 C pz
# 44 6.770789 2 C px 196 -5.315276 8 H s
# 74 5.253554 3 C py 186 4.773491 7 H s
# 46 4.187812 2 C pz 15 -3.848182 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154369D-01
# MO Center= 1.5D-02, -7.6D-01, -2.7D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.100011 3 C s 109 -11.229703 4 Cl s
# 43 9.883781 2 C s 45 6.433482 2 C py
# 46 -5.353689 2 C pz 14 -5.321696 1 C s
# 206 4.494840 9 H s 215 -3.650288 10 H s
# 44 3.498594 2 C px 185 -3.394126 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.470529D-01
# MO Center= -2.6D-01, -1.6D+00, -4.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.830007 1 C s 43 -19.152543 2 C s
# 45 9.560510 2 C py 46 7.981157 2 C pz
# 206 7.244399 9 H s 140 -4.664184 5 O py
# 186 -4.669546 7 H s 72 -4.580769 3 C s
# 235 4.342437 12 H s 16 -4.055861 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.487998D-01
# MO Center= -3.9D-01, -9.3D-01, 1.1D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.601666 2 C s 138 -9.409898 5 O s
# 186 -5.653019 7 H s 109 -4.693795 4 Cl s
# 15 4.534311 1 C px 167 -4.428207 6 O s
# 16 -4.184508 1 C py 39 4.016458 2 C s
# 45 3.997139 2 C py 72 3.746017 3 C s
#
# Vector 71 Occ=0.000000D+00 E= 3.537836D-01
# MO Center= -4.7D-01, -8.7D-01, -1.0D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.788609 2 C s 72 -12.404736 3 C s
# 167 11.806929 6 O s 14 -7.197856 1 C s
# 245 -6.864147 13 H s 46 5.154035 2 C pz
# 15 4.918764 1 C px 138 4.854743 5 O s
# 45 4.531155 2 C py 235 -4.233742 12 H s
#
# Vector 72 Occ=0.000000D+00 E= 3.729555D-01
# MO Center= -9.5D-02, -4.1D-01, -2.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.347249 2 C s 14 -20.222610 1 C s
# 138 -11.966565 5 O s 45 8.668963 2 C py
# 167 6.797355 6 O s 109 -5.041730 4 Cl s
# 206 4.922088 9 H s 72 -4.768495 3 C s
# 73 -4.470342 3 C px 235 4.294416 12 H s
#
# Vector 73 Occ=0.000000D+00 E= 3.821211D-01
# MO Center= 1.7D-01, 1.2D+00, 5.3D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.155273 3 C s 39 -8.998929 2 C s
# 14 -7.624864 1 C s 46 -4.779188 2 C pz
# 43 3.469279 2 C s 44 -2.802676 2 C px
# 35 2.669577 2 C s 196 2.455382 8 H s
# 45 2.372141 2 C py 109 -2.366847 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.972406D-01
# MO Center= 5.4D-02, 4.7D-01, -7.2D-03, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.137953 1 C s 138 -5.910826 5 O s
# 39 5.197960 2 C s 72 5.173054 3 C s
# 109 -4.339234 4 Cl s 196 -3.697599 8 H s
# 15 -3.347970 1 C px 68 -3.019678 3 C s
# 46 2.807188 2 C pz 195 -2.492178 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081309D-01
# MO Center= 1.2D-01, 6.7D-01, 4.2D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.001931 1 C s 43 -10.714183 2 C s
# 45 -8.743437 2 C py 196 -5.742616 8 H s
# 73 -5.146880 3 C px 206 -4.951076 9 H s
# 15 -4.649057 1 C px 39 4.669661 2 C s
# 10 4.176791 1 C s 16 4.102173 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.256474D-01
# MO Center= 1.1D-01, 5.9D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.723940 2 C s 109 -7.448564 4 Cl s
# 72 5.420442 3 C s 14 -4.938174 1 C s
# 68 4.327353 3 C s 138 -3.574927 5 O s
# 74 3.277783 3 C py 45 3.051069 2 C py
# 215 -2.767595 10 H s 206 2.064178 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.376440D-01
# MO Center= 1.6D-01, 5.6D-01, 5.6D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.311351 2 C s 68 -6.739529 3 C s
# 43 -6.007962 2 C s 72 4.417835 3 C s
# 10 -4.375086 1 C s 75 -2.925130 3 C pz
# 235 -2.888332 12 H s 46 -2.857777 2 C pz
# 138 2.546538 5 O s 74 -2.276120 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.528864D-01
# MO Center= 1.9D-01, 1.0D+00, 7.5D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.530498 1 C s 72 -10.764895 3 C s
# 43 -9.313419 2 C s 109 8.080467 4 Cl s
# 68 -4.821229 3 C s 45 -3.167781 2 C py
# 10 2.759717 1 C s 167 -2.725738 6 O s
# 138 2.710142 5 O s 46 2.495648 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.631063D-01
# MO Center= -1.4D-01, 8.2D-01, -1.3D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.220879 3 C s 68 5.957600 3 C s
# 43 -5.130884 2 C s 39 -4.337472 2 C s
# 138 3.705147 5 O s 235 -3.432011 12 H s
# 109 -2.609273 4 Cl s 185 1.615541 7 H s
# 64 -1.606788 3 C s 108 -1.567968 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.659137D-01
# MO Center= -1.2D-01, 1.2D+00, 8.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.108787 2 C s 72 -8.378849 3 C s
# 68 -3.545509 3 C s 39 -3.126418 2 C s
# 14 -3.080780 1 C s 75 3.067986 3 C pz
# 10 2.688983 1 C s 226 -2.595853 11 H s
# 216 2.564272 10 H s 73 -2.505364 3 C px
#
# Vector 81 Occ=0.000000D+00 E= 4.749110D-01
# MO Center= 2.9D-01, -5.0D-01, -2.3D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.408021 1 C s 43 -13.821829 2 C s
# 10 12.418799 1 C s 167 -7.973416 6 O s
# 39 -5.491119 2 C s 196 -4.421581 8 H s
# 68 -4.318523 3 C s 6 -3.714059 1 C s
# 45 -3.260056 2 C py 195 -2.978529 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.974561D-01
# MO Center= 5.0D-01, 5.7D-01, 4.5D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.070598 2 C s 72 -12.849608 3 C s
# 14 -11.916778 1 C s 68 -6.307431 3 C s
# 109 4.673843 4 Cl s 10 -3.887202 1 C s
# 17 -3.898837 1 C pz 45 3.747037 2 C py
# 226 3.579889 11 H s 73 3.333221 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.086030D-01
# MO Center= 4.4D-01, -3.8D-01, 3.8D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.530475 3 C s 43 -18.541330 2 C s
# 39 5.271828 2 C s 68 -4.720010 3 C s
# 45 -4.523370 2 C py 46 -3.039287 2 C pz
# 14 2.812641 1 C s 42 2.760545 2 C pz
# 11 -2.264679 1 C px 109 -2.249008 4 Cl s
#
# Vector 84 Occ=0.000000D+00 E= 5.215455D-01
# MO Center= 6.2D-01, -1.6D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.665236 2 C s 14 -17.122320 1 C s
# 72 -14.062118 3 C s 10 -12.324830 1 C s
# 68 -6.150142 3 C s 45 5.482551 2 C py
# 39 4.432322 2 C s 74 3.572896 3 C py
# 167 3.570899 6 O s 6 3.501155 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 5.257987D-01
# MO Center= -4.6D-02, -3.2D-01, 4.0D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.090906 1 C s 43 -6.463803 2 C s
# 72 6.335464 3 C s 235 4.182952 12 H s
# 14 3.872667 1 C s 138 -3.801992 5 O s
# 225 3.044726 11 H s 45 -2.781257 2 C py
# 109 -2.362978 4 Cl s 93 2.246589 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.390249D-01
# MO Center= 3.6D-01, -3.9D-01, -1.8D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.136850 1 C s 93 4.002835 4 Cl s
# 68 3.859303 3 C s 245 -3.762104 13 H s
# 39 3.296412 2 C s 72 -2.965199 3 C s
# 216 2.938815 10 H s 10 -2.732954 1 C s
# 43 -2.229548 2 C s 185 1.931799 7 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.472784D-01
# MO Center= 2.5D-01, -2.4D-01, -4.2D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.249113 2 C s 72 -12.658706 3 C s
# 14 -11.533636 1 C s 39 7.921139 2 C s
# 45 5.853557 2 C py 109 -3.950342 4 Cl s
# 68 -3.621135 3 C s 138 -2.874636 5 O s
# 15 2.780526 1 C px 74 2.777510 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.540921D-01
# MO Center= 9.1D-02, -3.8D-01, 1.9D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.023523 2 C s 14 -9.694791 1 C s
# 39 -7.847335 2 C s 109 -7.062438 4 Cl s
# 10 6.781229 1 C s 45 4.347867 2 C py
# 138 -4.196819 5 O s 42 3.392989 2 C pz
# 235 2.988392 12 H s 46 -2.887380 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.767237D-01
# MO Center= 7.6D-02, 5.6D-02, 2.5D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.731240 3 C s 68 10.283934 3 C s
# 109 -8.340433 4 Cl s 10 -7.291266 1 C s
# 43 -6.639833 2 C s 225 -4.214095 11 H s
# 215 -3.974342 10 H s 235 3.820734 12 H s
# 45 -3.677135 2 C py 75 -3.449584 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.817720D-01
# MO Center= 4.9D-01, -3.9D-01, -3.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.771885 2 C s 72 -9.519981 3 C s
# 39 -6.686279 2 C s 14 -6.508428 1 C s
# 13 4.429193 1 C pz 45 3.427983 2 C py
# 93 3.325982 4 Cl s 15 3.053949 1 C px
# 40 -2.778787 2 C px 195 2.552231 8 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.919310D-01
# MO Center= 5.9D-02, -2.8D-01, 6.0D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.904246 3 C s 43 10.146382 2 C s
# 14 -9.853526 1 C s 68 8.779589 3 C s
# 45 7.770432 2 C py 39 -7.083309 2 C s
# 93 -5.616303 4 Cl s 215 -5.258113 10 H s
# 46 -4.886704 2 C pz 109 -4.113196 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.027554D-01
# MO Center= 5.3D-01, -6.3D-01, 4.3D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.203527 1 C s 10 11.694413 1 C s
# 43 -6.687531 2 C s 39 -4.807490 2 C s
# 72 4.463103 3 C s 185 -4.035965 7 H s
# 225 -3.861976 11 H s 138 -3.600731 5 O s
# 245 -3.259179 13 H s 6 -2.784510 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.185833D-01
# MO Center= 4.6D-02, -4.2D-01, 1.3D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.005773 2 C s 72 -11.707133 3 C s
# 39 10.635513 2 C s 14 -10.337472 1 C s
# 205 -6.302907 9 H s 93 -4.073437 4 Cl s
# 206 -3.979549 9 H s 109 3.853173 4 Cl s
# 10 -3.466657 1 C s 235 -3.184482 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.275564D-01
# MO Center= 3.5D-01, -1.1D-01, -1.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.817441 1 C s 43 -10.026917 2 C s
# 68 6.985113 3 C s 46 6.010401 2 C pz
# 93 5.166345 4 Cl s 72 -4.345953 3 C s
# 17 4.128227 1 C pz 109 -3.792532 4 Cl s
# 42 -3.664626 2 C pz 74 3.183798 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.462541D-01
# MO Center= 3.2D-01, -5.7D-01, -3.3D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.839761 3 C s 43 17.625207 2 C s
# 109 6.224818 4 Cl s 14 -4.689415 1 C s
# 215 3.720204 10 H s 75 3.661678 3 C pz
# 44 3.321764 2 C px 138 -3.068230 5 O s
# 11 -2.922759 1 C px 134 2.667979 5 O s
#
# Vector 96 Occ=0.000000D+00 E= 6.516329D-01
# MO Center= 2.2D-01, 5.8D-02, -2.9D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.976996 1 C s 39 5.637949 2 C s
# 10 4.738879 1 C s 195 -4.611588 8 H s
# 167 -4.458359 6 O s 109 -2.948371 4 Cl s
# 72 2.808474 3 C s 205 -2.796903 9 H s
# 43 2.548877 2 C s 93 2.476774 4 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 6.741244D-01
# MO Center= 2.0D-01, -3.7D-02, 1.3D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.910772 1 C s 39 13.924695 2 C s
# 43 -12.766901 2 C s 72 -10.843920 3 C s
# 109 8.656065 4 Cl s 93 -4.650453 4 Cl s
# 17 4.234239 1 C pz 74 -3.976367 3 C py
# 44 -3.568362 2 C px 138 -3.295048 5 O s
#
# Vector 98 Occ=0.000000D+00 E= 6.896622D-01
# MO Center= 3.8D-02, -5.4D-01, -3.8D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.686971 1 C s 167 -9.239194 6 O s
# 68 7.124665 3 C s 138 -6.689465 5 O s
# 43 4.326546 2 C s 6 -4.002556 1 C s
# 40 -3.915799 2 C px 72 3.906010 3 C s
# 245 3.826405 13 H s 45 -3.366248 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.034891D-01
# MO Center= 1.2D-02, -3.7D-01, 6.8D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.081153 3 C s 43 -18.040792 2 C s
# 39 16.479943 2 C s 68 -9.200985 3 C s
# 138 -4.825559 5 O s 46 -4.534095 2 C pz
# 109 -4.553113 4 Cl s 35 -4.400417 2 C s
# 75 -3.945151 3 C pz 14 -3.827894 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 7.277650D-01
# MO Center= -6.9D-02, -7.2D-01, -6.5D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.007534 2 C s 14 -7.753141 1 C s
# 10 6.455611 1 C s 72 -5.572182 3 C s
# 39 -3.281730 2 C s 45 2.767778 2 C py
# 17 -2.676534 1 C pz 46 -2.279119 2 C pz
# 235 -2.269873 12 H s 163 -2.229968 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.475442D-01
# MO Center= -5.4D-03, 9.3D-02, 6.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.421179 2 C s 43 -7.030621 2 C s
# 138 -6.818524 5 O s 14 6.556238 1 C s
# 10 4.368218 1 C s 72 4.375842 3 C s
# 167 -4.071621 6 O s 68 3.000928 3 C s
# 235 2.978507 12 H s 69 -2.478554 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.144609D-01
# MO Center= -3.7D-01, -1.4D-01, 1.1D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -10.609626 2 C s 10 10.172419 1 C s
# 68 6.091384 3 C s 14 5.632566 1 C s
# 72 -4.548293 3 C s 43 -4.494613 2 C s
# 6 -2.911766 1 C s 167 -2.854127 6 O s
# 109 2.138738 4 Cl s 134 2.086925 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.388902D-01
# MO Center= -6.3D-03, 3.9D-01, 4.3D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.475663 3 C s 93 6.852151 4 Cl s
# 43 -6.692454 2 C s 138 4.330683 5 O s
# 68 -4.122015 3 C s 45 -3.699971 2 C py
# 41 -2.734418 2 C py 92 -2.648920 4 Cl s
# 40 2.367847 2 C px 167 -2.374211 6 O s
#
# Vector 104 Occ=0.000000D+00 E= 8.513209D-01
# MO Center= 3.0D-01, -2.4D-01, -2.2D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.089329 2 C s 10 -10.131033 1 C s
# 93 -5.653679 4 Cl s 72 -3.699144 3 C s
# 35 -3.221416 2 C s 68 3.155717 3 C s
# 6 2.455363 1 C s 13 -2.444166 1 C pz
# 92 2.110267 4 Cl s 43 2.059723 2 C s
#
# Vector 105 Occ=0.000000D+00 E= 8.590194D-01
# MO Center= -1.9D-02, 1.2D-01, 2.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.877702 3 C s 39 -7.347130 2 C s
# 14 4.294765 1 C s 45 -3.974531 2 C py
# 43 -3.895609 2 C s 64 -3.221474 3 C s
# 41 -3.054209 2 C py 167 -2.949267 6 O s
# 71 -2.337189 3 C pz 206 -2.175864 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.035272D-01
# MO Center= 1.1D-01, -7.1D-01, -3.5D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.800754 1 C s 43 -6.484034 2 C s
# 72 5.614292 3 C s 39 -5.491434 2 C s
# 14 4.103591 1 C s 42 3.808143 2 C pz
# 45 -3.386409 2 C py 6 -3.283525 1 C s
# 167 -3.209036 6 O s 68 -2.904920 3 C s
#
# Vector 107 Occ=0.000000D+00 E= 9.187181D-01
# MO Center= -9.9D-02, -4.2D-01, 1.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.722497 2 C s 68 -6.077928 3 C s
# 138 -4.988635 5 O s 10 -4.520696 1 C s
# 93 3.951501 4 Cl s 45 3.880523 2 C py
# 43 3.170740 2 C s 134 2.811351 5 O s
# 41 2.642215 2 C py 109 -2.645160 4 Cl s
#
# Vector 108 Occ=0.000000D+00 E= 9.357549D-01
# MO Center= 3.1D-01, -4.9D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.746618 2 C s 72 -5.131402 3 C s
# 14 -4.209064 1 C s 93 2.512389 4 Cl s
# 40 -2.496486 2 C px 167 2.477298 6 O s
# 134 -2.354780 5 O s 11 2.038304 1 C px
# 13 1.807030 1 C pz 71 1.714399 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.876297D-01
# MO Center= -2.2D-01, -8.7D-01, -6.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.323828 2 C s 72 6.091665 3 C s
# 109 -4.510717 4 Cl s 42 -3.162204 2 C pz
# 138 -3.058715 5 O s 10 -2.865717 1 C s
# 13 -2.797885 1 C pz 41 2.741797 2 C py
# 167 -2.548350 6 O s 164 -2.365780 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.002047D+00
# MO Center= 3.0D-01, -4.8D-01, -1.3D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.816174 3 C s 10 4.994408 1 C s
# 68 -3.789592 3 C s 12 -3.554725 1 C py
# 43 -3.464316 2 C s 134 -3.462730 5 O s
# 14 2.966563 1 C s 69 2.684663 3 C px
# 167 -2.653497 6 O s 163 -2.286757 6 O s
#
# Vector 111 Occ=0.000000D+00 E= 1.026927D+00
# MO Center= -2.0D-01, -5.1D-01, -6.2D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.893420 2 C s 138 -6.096990 5 O s
# 14 -3.400432 1 C s 167 -3.171381 6 O s
# 40 -3.099983 2 C px 45 2.777800 2 C py
# 109 -2.577728 4 Cl s 46 -2.538941 2 C pz
# 72 2.478896 3 C s 71 -2.043509 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.038657D+00
# MO Center= -4.0D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.666171 2 C s 14 -9.022186 1 C s
# 10 -4.899906 1 C s 39 4.847381 2 C s
# 93 -3.829787 4 Cl s 46 -3.724763 2 C pz
# 134 -2.820687 5 O s 163 2.822716 6 O s
# 40 -2.491836 2 C px 69 2.334530 3 C px
#
# Vector 113 Occ=0.000000D+00 E= 1.077313D+00
# MO Center= 3.8D-01, -4.7D-01, -2.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.140494 2 C s 43 4.743931 2 C s
# 68 -3.691050 3 C s 41 2.842246 2 C py
# 138 -2.794823 5 O s 42 -2.736636 2 C pz
# 10 -2.517210 1 C s 93 2.388932 4 Cl s
# 11 2.360825 1 C px 12 -2.285831 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088458D+00
# MO Center= -5.4D-02, -8.2D-01, -4.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.372570 2 C s 10 3.931470 1 C s
# 138 -3.625660 5 O s 72 -3.527790 3 C s
# 163 3.503323 6 O s 68 -3.316805 3 C s
# 206 -2.834895 9 H s 45 -2.647958 2 C py
# 167 -2.416041 6 O s 93 2.142284 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.099382D+00
# MO Center= 7.2D-02, -8.0D-01, -6.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.563677 2 C s 14 -18.735175 1 C s
# 10 -7.261949 1 C s 138 -7.021236 5 O s
# 167 6.754451 6 O s 39 6.120936 2 C s
# 72 -5.978838 3 C s 45 5.537251 2 C py
# 68 -4.503284 3 C s 134 3.527074 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.102982D+00
# MO Center= 2.6D-01, -6.9D-01, -2.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.818352 1 C s 43 -7.808312 2 C s
# 10 3.823950 1 C s 134 3.035253 5 O s
# 46 2.807828 2 C pz 11 -2.011633 1 C px
# 45 -1.941551 2 C py 93 1.764093 4 Cl s
# 71 -1.622420 3 C pz 196 -1.514312 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117121D+00
# MO Center= -6.2D-01, -8.4D-01, 6.8D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.825792 2 C s 138 -7.582885 5 O s
# 14 -7.365642 1 C s 45 3.616884 2 C py
# 10 -3.105242 1 C s 39 2.617645 2 C s
# 109 -2.338531 4 Cl s 134 2.308165 5 O s
# 15 1.970510 1 C px 135 -1.834209 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122160D+00
# MO Center= 7.3D-02, -8.7D-01, -5.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.068173 2 C s 10 -7.071726 1 C s
# 43 6.085227 2 C s 68 -5.010842 3 C s
# 14 -3.244911 1 C s 134 -2.394380 5 O s
# 42 -2.133742 2 C pz 163 2.109411 6 O s
# 64 1.977341 3 C s 72 -1.950811 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149737D+00
# MO Center= 2.6D-01, -8.3D-01, -8.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.441718 2 C s 14 9.686662 1 C s
# 163 8.102448 6 O s 10 -6.578552 1 C s
# 167 -4.215459 6 O s 138 3.102896 5 O s
# 46 2.725088 2 C pz 11 2.634498 1 C px
# 39 2.096210 2 C s 159 -2.040276 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.155783D+00
# MO Center= -1.7D-01, -6.6D-01, 1.4D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.839424 2 C s 39 3.581705 2 C s
# 41 -3.331625 2 C py 68 3.018109 3 C s
# 10 -2.637252 1 C s 71 -2.051385 3 C pz
# 205 -1.948961 9 H s 138 -1.841120 5 O s
# 70 -1.627651 3 C py 72 -1.528068 3 C s
#
# Vector 121 Occ=0.000000D+00 E= 1.177212D+00
# MO Center= -1.3D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.045858 2 C s 72 -9.375692 3 C s
# 10 -8.348333 1 C s 39 6.702695 2 C s
# 14 -5.419996 1 C s 68 -5.031716 3 C s
# 44 3.912241 2 C px 167 3.619570 6 O s
# 46 3.425698 2 C pz 134 -3.325542 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.191118D+00
# MO Center= -1.7D-01, -6.1D-01, -2.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.863911 2 C s 163 -5.957194 6 O s
# 72 -5.432526 3 C s 45 4.639728 2 C py
# 14 -3.735763 1 C s 134 -3.194318 5 O s
# 68 -2.986438 3 C s 167 2.920771 6 O s
# 15 2.866726 1 C px 41 2.790289 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.214883D+00
# MO Center= 2.8D-01, -4.6D-01, 1.6D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.892962 3 C s 14 5.230846 1 C s
# 10 5.121752 1 C s 43 -4.906744 2 C s
# 138 -4.589443 5 O s 68 4.265194 3 C s
# 39 -3.927729 2 C s 134 3.872328 5 O s
# 167 -2.562596 6 O s 109 -2.532028 4 Cl s
#
# Vector 124 Occ=0.000000D+00 E= 1.221018D+00
# MO Center= 3.5D-01, -5.6D-01, -4.9D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.979207 3 C s 72 7.205969 3 C s
# 134 -5.331457 5 O s 40 -4.262403 2 C px
# 43 -4.210356 2 C s 10 3.609083 1 C s
# 71 -2.904954 3 C pz 12 -2.707857 1 C py
# 64 -2.484607 3 C s 163 -2.247455 6 O s
#
# Vector 125 Occ=0.000000D+00 E= 1.227109D+00
# MO Center= 1.9D-01, -4.2D-01, 3.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.159078 1 C s 39 -5.837428 2 C s
# 40 3.590420 2 C px 14 2.797431 1 C s
# 68 2.697289 3 C s 70 2.642617 3 C py
# 41 -2.562492 2 C py 11 -2.545313 1 C px
# 6 -2.518420 1 C s 93 -2.458781 4 Cl s
#
# Vector 126 Occ=0.000000D+00 E= 1.264815D+00
# MO Center= 4.5D-02, -5.9D-01, -1.9D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.912037 3 C s 43 7.293456 2 C s
# 68 -6.545988 3 C s 134 -3.427979 5 O s
# 42 2.977929 2 C pz 11 -2.575709 1 C px
# 109 2.213337 4 Cl s 225 1.835767 11 H s
# 14 -1.808491 1 C s 64 1.632699 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272883D+00
# MO Center= 3.2D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.557862 2 C s 39 4.628476 2 C s
# 138 -3.389584 5 O s 134 -3.306672 5 O s
# 68 -3.000978 3 C s 40 -2.903105 2 C px
# 14 -2.785654 1 C s 10 2.702021 1 C s
# 93 -2.175306 4 Cl s 64 2.012656 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.310350D+00
# MO Center= 2.8D-01, -3.1D-01, -2.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.762600 1 C s 43 -3.922521 2 C s
# 35 -2.420254 2 C s 70 -2.399210 3 C py
# 46 2.207719 2 C pz 58 -2.140920 2 C dzz
# 13 1.938879 1 C pz 72 1.893776 3 C s
# 42 -1.878686 2 C pz 196 -1.765847 8 H s
#
# Vector 129 Occ=0.000000D+00 E= 1.315774D+00
# MO Center= 3.2D-01, -4.4D-01, -2.8D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.785678 3 C s 43 7.776204 2 C s
# 10 -7.481945 1 C s 14 -5.456676 1 C s
# 64 -4.028799 3 C s 71 -3.937880 3 C pz
# 72 -3.160872 3 C s 13 -2.763666 1 C pz
# 85 -2.748470 3 C dyy 6 2.506673 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321637D+00
# MO Center= 3.8D-01, -4.1D-01, -1.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.353778 1 C s 10 6.621583 1 C s
# 72 -5.532989 3 C s 43 -5.110672 2 C s
# 39 -3.950234 2 C s 41 -3.936969 2 C py
# 109 2.965273 4 Cl s 215 2.951031 10 H s
# 13 2.856455 1 C pz 93 2.844572 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.364977D+00
# MO Center= 2.4D-01, -5.2D-01, -5.3D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.506969 2 C s 68 -5.234385 3 C s
# 43 -4.990218 2 C s 134 4.302769 5 O s
# 13 4.061063 1 C pz 42 3.453471 2 C pz
# 163 3.434493 6 O s 71 3.407318 3 C pz
# 167 2.903235 6 O s 12 2.760923 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391231D+00
# MO Center= 1.6D-01, -4.0D-01, -2.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.200845 2 C s 10 -3.910436 1 C s
# 163 -3.788209 6 O s 72 -3.740012 3 C s
# 68 3.437093 3 C s 39 2.585088 2 C s
# 6 2.338844 1 C s 29 2.196391 1 C dzz
# 195 2.195538 8 H s 69 -2.084743 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 1.399870D+00
# MO Center= 1.2D-01, -5.4D-01, -2.0D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.445380 1 C s 68 4.686297 3 C s
# 6 -4.118130 1 C s 134 -4.097056 5 O s
# 163 3.373339 6 O s 43 -3.048603 2 C s
# 14 2.993821 1 C s 45 -3.005640 2 C py
# 27 -2.938853 1 C dyy 29 -2.829686 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.411883D+00
# MO Center= 2.2D-03, -7.9D-01, -4.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.189705 1 C s 43 -5.691135 2 C s
# 39 -5.523760 2 C s 68 5.489921 3 C s
# 14 3.434519 1 C s 235 3.146860 12 H s
# 163 -2.992757 6 O s 167 -2.967322 6 O s
# 245 2.950599 13 H s 41 -2.696068 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.424942D+00
# MO Center= 1.0D-01, -8.7D-01, -4.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.013026 1 C s 14 8.962006 1 C s
# 72 -5.457501 3 C s 43 -4.228051 2 C s
# 167 -3.131660 6 O s 134 -3.088315 5 O s
# 68 3.061491 3 C s 6 -2.959460 1 C s
# 109 2.886258 4 Cl s 40 -2.539411 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457860D+00
# MO Center= 3.3D-01, -6.7D-01, 9.7D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.497739 3 C s 10 4.190480 1 C s
# 194 3.490012 8 H s 138 2.940384 5 O s
# 163 2.600020 6 O s 27 -2.538250 1 C dyy
# 42 2.512897 2 C pz 6 -2.364981 1 C s
# 12 -2.336431 1 C py 40 2.240200 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 1.464029D+00
# MO Center= 2.9D-01, -7.2D-01, 1.2D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.083155 2 C s 10 4.801654 1 C s
# 68 -4.600611 3 C s 205 -3.523236 9 H s
# 72 -2.924823 3 C s 206 -2.516877 9 H s
# 11 -2.423009 1 C px 45 -2.404875 2 C py
# 64 2.216491 3 C s 87 2.084182 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 1.468889D+00
# MO Center= -3.5D-01, -4.8D-01, 3.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.946531 3 C s 39 -3.993714 2 C s
# 42 3.864122 2 C pz 235 3.543333 12 H s
# 64 -3.161998 3 C s 134 -2.750526 5 O s
# 82 -2.706853 3 C dxx 138 -2.694347 5 O s
# 6 2.640942 1 C s 35 2.372778 2 C s
#
# Vector 139 Occ=0.000000D+00 E= 1.482894D+00
# MO Center= 3.6D-01, -3.7D-01, -4.0D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.063737 1 C s 72 -5.177644 3 C s
# 39 -4.130851 2 C s 11 3.432047 1 C px
# 46 2.915978 2 C pz 134 2.659759 5 O s
# 68 -2.635990 3 C s 40 2.551381 2 C px
# 41 -2.528006 2 C py 58 2.488721 2 C dzz
#
# Vector 140 Occ=0.000000D+00 E= 1.525774D+00
# MO Center= 8.5D-01, -1.6D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.697970 3 C s 14 4.699102 1 C s
# 39 -3.518979 2 C s 85 -3.492202 3 C dyy
# 87 -3.258529 3 C dzz 64 -2.919109 3 C s
# 215 -2.868297 10 H s 185 -2.609912 7 H s
# 82 -2.323890 3 C dxx 10 2.291961 1 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.546895D+00
# MO Center= 2.8D-01, -4.1D-01, -2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.088751 3 C s 64 3.939954 3 C s
# 39 -3.827868 2 C s 184 -3.401070 7 H s
# 24 3.359101 1 C dxx 68 -3.189164 3 C s
# 82 3.121325 3 C dxx 14 -2.913181 1 C s
# 43 -2.462543 2 C s 6 2.402250 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.570789D+00
# MO Center= 4.9D-01, -6.1D-01, 2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.144643 3 C s 14 -6.715514 1 C s
# 39 5.392096 2 C s 45 -3.911351 2 C py
# 205 -3.840135 9 H s 41 -3.814864 2 C py
# 109 -2.943173 4 Cl s 204 -2.912168 9 H s
# 215 -2.781643 10 H s 214 -2.644293 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593901D+00
# MO Center= 1.8D-01, -5.9D-01, 8.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.759481 2 C s 10 7.321904 1 C s
# 14 7.296249 1 C s 72 -5.361072 3 C s
# 58 -4.142086 2 C dzz 35 -3.664055 2 C s
# 53 -3.336029 2 C dxx 167 -3.140194 6 O s
# 205 -3.002681 9 H s 195 -2.918264 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609352D+00
# MO Center= 1.2D-01, -5.6D-01, 7.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.930382 3 C s 10 9.618725 1 C s
# 43 -7.217823 2 C s 167 -4.834765 6 O s
# 138 -4.590922 5 O s 6 -4.476636 1 C s
# 24 -3.679090 1 C dxx 27 -2.833327 1 C dyy
# 29 -2.781094 1 C dzz 224 -2.688877 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.620185D+00
# MO Center= 1.2D-02, -3.2D-01, 1.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.891606 2 C s 68 -9.825803 3 C s
# 43 -6.613636 2 C s 72 6.426600 3 C s
# 35 -5.595243 2 C s 56 -4.633255 2 C dyy
# 53 -4.096539 2 C dxx 41 3.779864 2 C py
# 64 3.462001 3 C s 82 3.168665 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640071D+00
# MO Center= 2.4D-01, -6.3D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 23.111731 2 C s 10 -16.310313 1 C s
# 35 -7.506106 2 C s 56 -6.424651 2 C dyy
# 6 5.563246 1 C s 14 5.401753 1 C s
# 58 -5.132525 2 C dzz 68 -4.614167 3 C s
# 27 4.484583 1 C dyy 53 -4.187335 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.695633D+00
# MO Center= -5.8D-02, -4.9D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.591554 1 C s 39 -8.292232 2 C s
# 204 -3.565220 9 H s 57 -3.342282 2 C dyz
# 35 3.307472 2 C s 41 -3.223326 2 C py
# 56 3.107749 2 C dyy 43 2.888301 2 C s
# 24 -2.536785 1 C dxx 42 2.504828 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.800440D+00
# MO Center= 7.5D-02, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.647955 4 Cl s 72 9.313861 3 C s
# 109 -7.306816 4 Cl s 43 -6.059673 2 C s
# 122 -5.147733 4 Cl dyy 119 -5.026318 4 Cl dxx
# 124 -5.022832 4 Cl dzz 68 -4.975760 3 C s
# 10 3.483405 1 C s 64 2.712156 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860577D+00
# MO Center= -4.9D-01, -7.5D-01, -7.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.162407 2 C s 14 -6.051758 1 C s
# 39 4.994398 2 C s 68 -3.535680 3 C s
# 72 -3.294403 3 C s 41 2.567307 2 C py
# 45 1.858276 2 C py 93 1.742556 4 Cl s
# 10 -1.571878 1 C s 57 1.498357 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.913577D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.265435 1 C s 39 -2.367821 2 C s
# 72 -2.218765 3 C s 10 2.185366 1 C s
# 134 -1.609257 5 O s 6 -1.598986 1 C s
# 27 -1.571891 1 C dyy 194 1.550134 8 H s
# 55 -1.154387 2 C dxz 138 1.142076 5 O s
#
# Vector 151 Occ=0.000000D+00 E= 2.006030D+00
# MO Center= -1.9D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.339669 3 C s 43 3.987635 2 C s
# 42 -2.109252 2 C pz 46 1.620857 2 C pz
# 14 1.516554 1 C s 54 -1.363173 2 C dxy
# 224 -1.164875 11 H s 39 -0.979666 2 C s
# 74 0.980120 3 C py 27 0.924413 1 C dyy
#
# Vector 152 Occ=0.000000D+00 E= 2.043037D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.656390 2 C s 10 4.084394 1 C s
# 68 -3.836898 3 C s 72 -3.714494 3 C s
# 55 2.544637 2 C dxz 24 -2.084630 1 C dxx
# 14 -1.984975 1 C s 25 -1.553395 1 C dxy
# 109 1.517610 4 Cl s 6 -1.493524 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 2.121435D+00
# MO Center= -8.3D-01, -7.6D-01, -2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.932973 1 C s 72 3.594392 3 C s
# 39 -2.785677 2 C s 134 -2.785939 5 O s
# 54 -2.361409 2 C dxy 35 2.153469 2 C s
# 204 -1.970438 9 H s 41 -1.662370 2 C py
# 43 1.665370 2 C s 135 -1.668913 5 O px
#
# Vector 154 Occ=0.000000D+00 E= 2.178562D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.283553 6 O s 14 -2.002697 1 C s
# 138 1.902274 5 O s 26 -1.886988 1 C dxz
# 68 -1.738969 3 C s 167 1.607339 6 O s
# 55 -1.547321 2 C dxz 165 1.378924 6 O py
# 10 -1.329654 1 C s 234 1.238343 12 H s
#
# Vector 155 Occ=0.000000D+00 E= 2.231687D+00
# MO Center= 1.7D-01, -1.1D+00, -1.5D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.164320 6 O s 43 -4.752577 2 C s
# 10 -4.438231 1 C s 12 2.267596 1 C py
# 14 2.248780 1 C s 28 -2.170219 1 C dyz
# 134 2.057775 5 O s 165 1.817054 6 O py
# 166 1.794754 6 O pz 164 1.745396 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.273988D+00
# MO Center= -5.8D-01, -2.4D-01, -6.2D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.353087 2 C s 39 4.528540 2 C s
# 134 -4.312550 5 O s 40 -3.674054 2 C px
# 138 -3.623619 5 O s 135 -3.026941 5 O px
# 163 -2.803201 6 O s 109 -2.754174 4 Cl s
# 68 2.553719 3 C s 234 -2.068785 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322099D+00
# MO Center= 8.8D-03, 1.3D+00, 5.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.103002 2 C s 163 2.814108 6 O s
# 244 -2.566236 13 H s 103 -1.893614 4 Cl px
# 100 1.678307 4 Cl px 134 -1.583561 5 O s
# 164 -1.425256 6 O px 72 -1.356884 3 C s
# 10 1.263187 1 C s 106 1.246319 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329227D+00
# MO Center= -1.2D-03, -7.8D-01, -1.2D+00, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.333288 6 O s 244 -6.976073 13 H s
# 164 -3.986892 6 O px 250 -2.873310 13 H px
# 72 2.701493 3 C s 134 -2.554479 5 O s
# 167 -2.193116 6 O s 245 1.943966 13 H s
# 45 -1.582850 2 C py 168 1.547902 6 O px
#
# Vector 159 Occ=0.000000D+00 E= 2.369468D+00
# MO Center= -7.3D-01, -8.4D-02, 6.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.726338 2 C s 234 6.229515 12 H s
# 134 -6.004485 5 O s 72 -5.173677 3 C s
# 136 -3.615698 5 O py 14 -3.483350 1 C s
# 241 -2.441292 12 H py 244 1.808347 13 H s
# 39 -1.733190 2 C s 164 1.493756 6 O px
#
# Vector 160 Occ=0.000000D+00 E= 2.376280D+00
# MO Center= 8.3D-03, 1.4D+00, 6.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.347697 2 C s 39 -4.091028 2 C s
# 14 -2.916394 1 C s 134 2.481556 5 O s
# 72 -2.386294 3 C s 105 -1.936406 4 Cl pz
# 244 -1.710287 13 H s 102 1.636127 4 Cl pz
# 163 1.420053 6 O s 41 -1.323192 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424891D+00
# MO Center= 7.3D-02, 1.7D+00, 9.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.005922 2 C s 39 4.861992 2 C s
# 14 -3.581466 1 C s 68 -2.747900 3 C s
# 10 -2.661994 1 C s 134 -2.072457 5 O s
# 115 1.830612 4 Cl dxz 72 -1.371133 3 C s
# 121 -1.351332 4 Cl dxz 45 1.246930 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.449511D+00
# MO Center= -1.8D-01, 1.1D+00, 6.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.316235 2 C s 134 4.632984 5 O s
# 234 -3.834075 12 H s 68 -3.808563 3 C s
# 136 2.253398 5 O py 35 -2.034647 2 C s
# 71 1.611912 3 C pz 10 -1.597827 1 C s
# 241 1.504948 12 H py 53 -1.491340 2 C dxx
#
# Vector 163 Occ=0.000000D+00 E= 2.460253D+00
# MO Center= -7.1D-02, 9.2D-01, 6.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.369946 2 C s 10 -3.046732 1 C s
# 138 -2.793632 5 O s 35 -2.695158 2 C s
# 56 -2.364116 2 C dyy 68 -2.344201 3 C s
# 72 1.984527 3 C s 58 -1.946541 2 C dzz
# 104 1.852950 4 Cl py 234 -1.759501 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.530392D+00
# MO Center= 9.7D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.639779 2 C s 14 -2.692509 1 C s
# 138 -1.467205 5 O s 114 -1.428147 4 Cl dxy
# 45 1.270979 2 C py 120 1.256632 4 Cl dxy
# 40 -1.198226 2 C px 215 -1.177841 10 H s
# 73 1.127979 3 C px 214 0.998169 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.605045D+00
# MO Center= 9.3D-02, 1.4D+00, 7.8D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.010504 2 C s 138 -2.296846 5 O s
# 10 -1.974332 1 C s 35 -1.948663 2 C s
# 163 1.883068 6 O s 68 -1.857040 3 C s
# 41 1.811744 2 C py 72 1.649200 3 C s
# 56 -1.601530 2 C dyy 123 -1.509049 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638914D+00
# MO Center= 1.6D-01, -7.4D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.897446 1 C s 43 -3.938224 2 C s
# 10 3.216073 1 C s 93 2.286042 4 Cl s
# 167 -2.234225 6 O s 184 2.030188 7 H s
# 11 -1.604264 1 C px 163 1.561666 6 O s
# 45 -1.516128 2 C py 194 -1.479521 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.689085D+00
# MO Center= -2.1D-01, 7.5D-01, 4.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -6.267345 4 Cl s 43 5.876317 2 C s
# 68 4.730373 3 C s 14 -3.233708 1 C s
# 39 -3.175565 2 C s 138 -2.469037 5 O s
# 134 1.918764 5 O s 119 1.725676 4 Cl dxx
# 124 1.702646 4 Cl dzz 92 1.538865 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712595D+00
# MO Center= -5.4D-01, -1.7D-01, -3.7D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.886089 2 C s 72 -9.341280 3 C s
# 14 -8.363201 1 C s 39 -5.190988 2 C s
# 45 3.313992 2 C py 93 2.138166 4 Cl s
# 134 2.023950 5 O s 138 -1.902089 5 O s
# 68 -1.791629 3 C s 15 1.612739 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.773796D+00
# MO Center= 4.7D-01, -4.1D-01, 6.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.303448 3 C s 214 3.053996 10 H s
# 204 -2.924255 9 H s 68 -2.619375 3 C s
# 109 -2.022325 4 Cl s 138 -2.030201 5 O s
# 43 -1.873686 2 C s 163 -1.750543 6 O s
# 224 1.732482 11 H s 41 -1.709356 2 C py
#
# Vector 170 Occ=0.000000D+00 E= 2.806782D+00
# MO Center= 2.6D-01, -7.2D-03, 5.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.576645 11 H s 69 2.553763 3 C px
# 14 -2.248471 1 C s 214 -2.158358 10 H s
# 194 -2.067612 8 H s 71 -1.629500 3 C pz
# 39 1.392433 2 C s 134 -1.293744 5 O s
# 163 -1.236157 6 O s 244 -1.172561 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847728D+00
# MO Center= 8.2D-01, -6.4D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.760017 1 C s 184 3.877563 7 H s
# 68 2.899878 3 C s 43 -2.825564 2 C s
# 11 -2.131828 1 C px 41 -2.094169 2 C py
# 10 -1.829481 1 C s 204 -1.404684 9 H s
# 39 -1.371681 2 C s 183 -1.194134 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.921112D+00
# MO Center= 1.1D-01, -2.9D-01, -3.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.467191 2 C s 194 -2.545305 8 H s
# 72 -2.401699 3 C s 224 -2.396872 11 H s
# 35 -2.106324 2 C s 184 1.829482 7 H s
# 14 -1.705095 1 C s 244 -1.704248 13 H s
# 134 -1.615070 5 O s 12 1.601766 1 C py
#
# Vector 173 Occ=0.000000D+00 E= 3.014688D+00
# MO Center= 2.7D-01, -9.3D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.744268 9 H s 41 3.707080 2 C py
# 14 2.389496 1 C s 134 -2.147015 5 O s
# 214 1.532356 10 H s 56 -1.469360 2 C dyy
# 203 -1.197673 9 H s 35 -1.113100 2 C s
# 57 1.102776 2 C dyz 72 1.039274 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 3.044869D+00
# MO Center= 4.5D-01, -2.9D-01, 8.3D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.842506 2 C s 194 -3.222584 8 H s
# 14 -3.181383 1 C s 10 2.963351 1 C s
# 68 -2.939975 3 C s 72 -2.639510 3 C s
# 214 2.502336 10 H s 163 -2.161010 6 O s
# 184 -2.150990 7 H s 167 2.132845 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.134250D+00
# MO Center= 2.0D-01, -7.7D-01, 3.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.541743 1 C s 204 -3.004658 9 H s
# 224 -2.985606 11 H s 167 -2.694320 6 O s
# 41 -2.496470 2 C py 14 2.375511 1 C s
# 68 2.332596 3 C s 72 -2.166311 3 C s
# 138 -2.046587 5 O s 43 1.853729 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190241D+00
# MO Center= 9.3D-02, -3.1D-01, 6.9D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.610133 5 O s 214 -2.507581 10 H s
# 43 2.414835 2 C s 138 -2.112128 5 O s
# 69 1.656273 3 C px 224 1.408409 11 H s
# 151 -1.333500 5 O dyy 153 -1.187016 5 O dzz
# 10 1.062026 1 C s 148 -1.047544 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.202043D+00
# MO Center= 4.6D-01, -7.7D-01, -7.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.587076 2 C s 14 5.550637 1 C s
# 163 5.392795 6 O s 39 3.849021 2 C s
# 167 -3.148541 6 O s 68 -2.879489 3 C s
# 10 -2.037830 1 C s 177 -1.689994 6 O dxx
# 194 -1.695290 8 H s 180 -1.554064 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.275599D+00
# MO Center= 4.0D-01, -7.3D-01, -7.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.504418 2 C s 163 -4.974014 6 O s
# 14 -4.614705 1 C s 72 -3.397378 3 C s
# 167 3.073825 6 O s 204 -1.578842 9 H s
# 214 -1.583831 10 H s 177 1.399116 6 O dxx
# 244 1.375262 13 H s 180 1.189175 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.303234D+00
# MO Center= -5.4D-01, -5.2D-01, -2.0D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.877690 5 O s 138 -5.156077 5 O s
# 43 4.915410 2 C s 163 2.269719 6 O s
# 14 -2.118014 1 C s 151 -2.112276 5 O dyy
# 10 -2.056811 1 C s 153 -2.038060 5 O dzz
# 184 1.996095 7 H s 148 -1.964200 5 O dxx
#
# Vector 180 Occ=0.000000D+00 E= 3.351081D+00
# MO Center= 4.3D-01, 1.6D-02, 5.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.471619 2 C pz 70 2.469508 3 C py
# 10 2.204727 1 C s 134 -2.142193 5 O s
# 66 1.669030 3 C py 104 1.581219 4 Cl py
# 41 1.566446 2 C py 163 -1.516394 6 O s
# 86 -1.490359 3 C dyz 93 -1.423701 4 Cl s
#
# Vector 181 Occ=0.000000D+00 E= 3.368340D+00
# MO Center= 4.0D-01, -2.5D-01, 4.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.501464 6 O s 68 -3.676234 3 C s
# 72 -3.196051 3 C s 10 -2.817657 1 C s
# 214 -2.676249 10 H s 64 2.250275 3 C s
# 224 -2.094187 11 H s 82 2.050416 3 C dxx
# 194 2.036152 8 H s 14 1.906183 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.406917D+00
# MO Center= 4.0D-01, -4.5D-01, -1.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.587558 1 C s 43 -2.982473 2 C s
# 13 2.803567 1 C pz 163 2.636257 6 O s
# 68 -2.459419 3 C s 39 -2.368498 2 C s
# 14 2.165713 1 C s 64 2.155372 3 C s
# 42 2.086796 2 C pz 72 1.810294 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.456973D+00
# MO Center= 4.0D-01, -3.7D-01, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.660482 2 C s 163 -4.880774 6 O s
# 14 -3.715969 1 C s 72 -1.895138 3 C s
# 138 -1.641730 5 O s 184 1.637098 7 H s
# 28 1.319148 1 C dyz 39 -1.250121 2 C s
# 45 1.216278 2 C py 7 -1.195171 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.483757D+00
# MO Center= 1.6D-01, -5.5D-01, 3.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.194451 5 O s 43 -3.312140 2 C s
# 163 2.804708 6 O s 40 2.606724 2 C px
# 14 2.444280 1 C s 135 1.737029 5 O px
# 39 -1.726575 2 C s 36 1.687411 2 C px
# 214 1.641370 10 H s 72 1.623246 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.499090D+00
# MO Center= 3.0D-01, -3.1D-01, 5.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.947203 5 O s 72 1.478882 3 C s
# 138 -1.371884 5 O s 39 -1.336783 2 C s
# 41 1.327264 2 C py 135 1.199661 5 O px
# 184 1.188357 7 H s 204 1.136663 9 H s
# 163 -1.083957 6 O s 86 1.077363 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509380D+00
# MO Center= 4.5D-01, -3.4D-01, 4.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.789740 2 C s 72 -3.769661 3 C s
# 68 2.596877 3 C s 224 -2.572863 11 H s
# 42 -2.031508 2 C pz 65 -1.721206 3 C px
# 25 -1.509218 1 C dxy 10 -1.429895 1 C s
# 11 1.419688 1 C px 69 -1.380939 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.532690D+00
# MO Center= 3.6D-01, -3.2D-01, 4.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.467816 1 C s 204 2.530314 9 H s
# 134 2.335937 5 O s 214 2.266621 10 H s
# 72 -2.220391 3 C s 35 -2.016327 2 C s
# 138 -1.822011 5 O s 83 1.597074 3 C dxy
# 64 -1.562625 3 C s 69 -1.435587 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563813D+00
# MO Center= 4.1D-01, -5.5D-01, -2.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.175597 1 C s 163 3.062298 6 O s
# 39 -2.992959 2 C s 43 -2.409462 2 C s
# 194 2.209716 8 H s 68 2.189680 3 C s
# 13 2.124605 1 C pz 224 2.036573 11 H s
# 71 -2.009658 3 C pz 184 -1.870161 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597290D+00
# MO Center= 5.0D-01, -4.0D-01, -1.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.415015 3 C s 194 2.801233 8 H s
# 12 -2.140429 1 C py 39 2.007808 2 C s
# 8 -1.828153 1 C py 41 1.788240 2 C py
# 68 -1.503723 3 C s 109 -1.500825 4 Cl s
# 184 -1.400690 7 H s 11 1.372019 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.626165D+00
# MO Center= 3.8D-01, -4.8D-01, -1.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -4.414438 2 C s 10 4.027519 1 C s
# 55 2.072404 2 C dxz 163 -1.912083 6 O s
# 35 1.761002 2 C s 28 1.692215 1 C dyz
# 42 1.684114 2 C pz 41 -1.660468 2 C py
# 83 1.471214 3 C dxy 69 -1.429745 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642750D+00
# MO Center= 2.5D-01, -6.8D-01, -2.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.338073 2 C s 10 6.078731 1 C s
# 43 -4.630664 2 C s 14 3.633202 1 C s
# 6 -3.426257 1 C s 68 3.303431 3 C s
# 167 -2.822248 6 O s 194 2.739017 8 H s
# 57 -2.706730 2 C dyz 214 -2.437203 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.671208D+00
# MO Center= 3.2D-01, -7.2D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -2.179781 2 C dxz 14 2.030518 1 C s
# 72 -1.675200 3 C s 13 -1.630952 1 C pz
# 40 1.598227 2 C px 42 -1.603487 2 C pz
# 7 1.563831 1 C px 29 -1.384924 1 C dzz
# 38 -1.221651 2 C pz 58 1.179055 2 C dzz
#
# Vector 193 Occ=0.000000D+00 E= 3.675011D+00
# MO Center= 1.5D-01, -7.3D-01, -1.2D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.307169 5 O s 43 2.282440 2 C s
# 163 -1.803862 6 O s 54 -1.770322 2 C dxy
# 184 1.730537 7 H s 58 1.564922 2 C dzz
# 24 -1.531334 1 C dxx 26 1.507880 1 C dxz
# 14 -1.483836 1 C s 68 -1.486752 3 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.685473D+00
# MO Center= 4.9D-01, -4.1D-01, 3.0D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.900485 3 C s 14 2.064680 1 C s
# 57 -1.623029 2 C dyz 224 -1.428698 11 H s
# 72 -1.406698 3 C s 25 1.284232 1 C dxy
# 71 -1.217057 3 C pz 163 1.167242 6 O s
# 184 1.158119 7 H s 10 -1.087480 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.709935D+00
# MO Center= 1.9D-01, -6.1D-01, 8.4D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.200735 10 H s 57 2.064928 2 C dyz
# 194 1.852321 8 H s 43 1.808212 2 C s
# 84 -1.712886 3 C dxz 54 -1.667097 2 C dxy
# 224 -1.603554 11 H s 65 -1.455281 3 C px
# 28 1.312866 1 C dyz 14 -1.239246 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.739552D+00
# MO Center= 1.5D-01, -5.4D-01, -5.1D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.776302 9 H s 39 3.735514 2 C s
# 56 -3.716127 2 C dyy 134 -3.655098 5 O s
# 184 2.682455 7 H s 35 -2.517044 2 C s
# 24 -1.975706 1 C dxx 43 1.956046 2 C s
# 40 -1.797500 2 C px 7 -1.569064 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.822339D+00
# MO Center= -1.2D-01, -3.6D-01, -2.6D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.944172 2 C s 58 -1.890610 2 C dzz
# 25 1.380728 1 C dxy 214 1.384536 10 H s
# 35 -1.333512 2 C s 83 1.334118 3 C dxy
# 65 -1.293354 3 C px 40 -1.249866 2 C px
# 43 1.172769 2 C s 224 -1.171637 11 H s
#
# Vector 198 Occ=0.000000D+00 E= 3.860702D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.044393 2 C s 14 3.989179 1 C s
# 39 -2.778158 2 C s 10 2.442271 1 C s
# 72 -1.545769 3 C s 109 1.223249 4 Cl s
# 17 1.168548 1 C pz 42 0.905189 2 C pz
# 248 0.905367 13 H py 194 -0.750491 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.884416D+00
# MO Center= -2.3D-01, -3.3D-01, 1.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.265667 3 C s 72 1.973565 3 C s
# 14 -1.927932 1 C s 43 -1.894978 2 C s
# 39 -1.584253 2 C s 54 1.390978 2 C dxy
# 64 -1.305693 3 C s 28 -1.090195 1 C dyz
# 57 1.069795 2 C dyz 10 -1.026195 1 C s
#
# Vector 200 Occ=0.000000D+00 E= 3.911662D+00
# MO Center= 2.1D-01, -2.8D-01, 3.5D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.865335 2 C s 39 2.577881 2 C s
# 72 -2.269354 3 C s 14 -1.758186 1 C s
# 68 -1.766810 3 C s 134 -1.661830 5 O s
# 205 -0.969690 9 H s 58 -0.910126 2 C dzz
# 69 0.824578 3 C px 163 0.810429 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.953741D+00
# MO Center= 5.7D-01, -2.3D-01, 9.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.701627 2 C s 14 -2.265526 1 C s
# 72 -1.999177 3 C s 39 1.506020 2 C s
# 69 -1.294543 3 C px 138 -1.140186 5 O s
# 41 -1.068491 2 C py 205 -0.992221 9 H s
# 44 0.912636 2 C px 215 0.879309 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.988998D+00
# MO Center= 7.2D-01, -3.2D-01, -4.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.968646 2 C s 72 -2.329893 3 C s
# 39 0.893780 2 C s 163 0.873216 6 O s
# 45 0.834034 2 C py 195 -0.792006 8 H s
# 25 0.780751 1 C dxy 188 0.757010 7 H py
# 191 -0.758231 7 H py 11 -0.706458 1 C px
#
# Vector 203 Occ=0.000000D+00 E= 4.027729D+00
# MO Center= 6.8D-01, -5.1D-01, -3.5D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.133106 2 C s 72 -1.686257 3 C s
# 204 -1.271345 9 H s 41 -1.192493 2 C py
# 205 -0.962173 9 H s 10 0.880888 1 C s
# 12 0.835694 1 C py 69 -0.790167 3 C px
# 163 -0.780532 6 O s 215 0.774071 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.047376D+00
# MO Center= -1.4D-01, -5.6D-01, 2.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.090333 2 C s 72 -3.441318 3 C s
# 134 -2.429154 5 O s 40 -2.087671 2 C px
# 14 -2.002314 1 C s 10 1.972653 1 C s
# 41 -1.605143 2 C py 39 -1.431114 2 C s
# 135 -1.165669 5 O px 204 -1.170079 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080992D+00
# MO Center= 1.7D-01, -7.4D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.025547 3 C s 43 -2.925120 2 C s
# 39 -1.981311 2 C s 10 1.892981 1 C s
# 42 1.632007 2 C pz 11 -1.422063 1 C px
# 109 -1.144177 4 Cl s 184 1.027877 7 H s
# 163 1.002437 6 O s 224 -0.973142 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.100899D+00
# MO Center= 1.4D-01, -5.4D-01, -3.6D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.657721 1 C s 43 -1.643621 2 C s
# 39 -1.471691 2 C s 68 1.401228 3 C s
# 72 1.297331 3 C s 36 0.931940 2 C px
# 224 -0.921501 11 H s 70 -0.817796 3 C py
# 135 0.779639 5 O px 167 -0.752174 6 O s
#
# Vector 207 Occ=0.000000D+00 E= 4.127140D+00
# MO Center= -5.0D-02, -8.4D-01, -1.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.281586 1 C s 10 2.015281 1 C s
# 72 -1.540645 3 C s 184 1.338884 7 H s
# 12 1.164275 1 C py 194 -1.102358 8 H s
# 46 1.035106 2 C pz 68 -0.987023 3 C s
# 204 -0.963736 9 H s 39 -0.876361 2 C s
#
# Vector 208 Occ=0.000000D+00 E= 4.162610D+00
# MO Center= 4.7D-01, -4.1D-01, 4.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.781960 3 C s 39 -2.176540 2 C s
# 71 -1.806262 3 C pz 163 -1.596750 6 O s
# 134 1.516699 5 O s 64 -1.345951 3 C s
# 72 -1.342098 3 C s 93 -1.311401 4 Cl s
# 82 -1.121230 3 C dxx 14 1.056304 1 C s
#
# Vector 209 Occ=0.000000D+00 E= 4.194711D+00
# MO Center= 3.8D-01, -5.6D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.490675 1 C s 39 -2.879158 2 C s
# 68 2.371884 3 C s 11 -1.794593 1 C px
# 12 -1.572026 1 C py 72 1.481186 3 C s
# 163 -1.448740 6 O s 204 -1.438153 9 H s
# 35 1.380571 2 C s 6 -1.193875 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201099D+00
# MO Center= -1.6D-01, -7.6D-01, -4.7D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.871113 1 C s 43 -2.214408 2 C s
# 235 1.575144 12 H s 42 -1.443825 2 C pz
# 46 1.115281 2 C pz 234 -1.063842 12 H s
# 224 1.026949 11 H s 41 -0.997425 2 C py
# 136 0.987601 5 O py 212 0.897843 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.229986D+00
# MO Center= 4.8D-01, -1.7D-01, 6.0D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.493363 3 C s 68 2.367515 3 C s
# 10 -1.904229 1 C s 14 -1.825305 1 C s
# 39 -1.481073 2 C s 109 -1.241331 4 Cl s
# 163 1.151913 6 O s 40 1.024901 2 C px
# 134 1.025734 5 O s 204 -1.027869 9 H s
#
# Vector 212 Occ=0.000000D+00 E= 4.250460D+00
# MO Center= -1.5D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.262894 3 C s 14 2.061885 1 C s
# 163 1.853612 6 O s 245 -1.850150 13 H s
# 12 1.463376 1 C py 109 1.350186 4 Cl s
# 41 -1.206134 2 C py 235 -1.160418 12 H s
# 13 0.956704 1 C pz 177 -0.953388 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.287653D+00
# MO Center= -7.7D-01, -7.8D-01, -5.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.976740 2 C s 134 3.286388 5 O s
# 39 -2.467745 2 C s 14 -2.194775 1 C s
# 72 -1.989203 3 C s 40 1.427500 2 C px
# 204 -1.287778 9 H s 235 -1.214767 12 H s
# 93 -1.086208 4 Cl s 151 -1.083287 5 O dyy
#
# Vector 214 Occ=0.000000D+00 E= 4.297926D+00
# MO Center= 1.3D-01, -6.6D-02, -6.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.471229 2 C s 39 4.767606 2 C s
# 41 3.186511 2 C py 35 -2.362297 2 C s
# 72 -2.128414 3 C s 14 -1.934222 1 C s
# 204 1.908399 9 H s 45 1.827818 2 C py
# 68 -1.781251 3 C s 56 -1.755318 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.344086D+00
# MO Center= 1.2D-01, -1.0D+00, -3.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.968875 3 C s 14 -2.126951 1 C s
# 68 1.486987 3 C s 184 1.471086 7 H s
# 42 -1.288138 2 C pz 39 1.193033 2 C s
# 38 1.050485 2 C pz 11 -1.037623 1 C px
# 109 -0.965599 4 Cl s 235 -0.963773 12 H s
#
# Vector 216 Occ=0.000000D+00 E= 4.575892D+00
# MO Center= 1.2D-01, 1.6D+00, 8.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.935310 4 Cl s 92 6.331051 4 Cl s
# 119 -4.458186 4 Cl dxx 124 -4.441384 4 Cl dzz
# 122 -4.404524 4 Cl dyy 109 -3.994393 4 Cl s
# 91 -3.672297 4 Cl s 113 -3.129741 4 Cl dxx
# 116 -3.124337 4 Cl dyy 118 -3.136572 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.607308D+00
# MO Center= 5.3D-01, -3.3D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.428003 4 Cl s 72 -2.895235 3 C s
# 43 -2.106557 2 C s 68 -2.062046 3 C s
# 92 1.630066 4 Cl s 205 1.374430 9 H s
# 124 -1.301126 4 Cl dzz 215 1.263879 10 H s
# 119 -1.232725 4 Cl dxx 41 1.167846 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803020D+00
# MO Center= 6.0D-01, -3.7D-01, 5.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.773025 3 C s 14 -2.338669 1 C s
# 43 -1.588110 2 C s 109 -1.577347 4 Cl s
# 38 -1.514580 2 C pz 42 -1.055699 2 C pz
# 67 -0.937462 3 C pz 215 -0.913264 10 H s
# 6 -0.897745 1 C s 9 -0.857521 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.949977D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.060216 2 C s 72 -3.321475 3 C s
# 39 -1.616042 2 C s 14 -1.579230 1 C s
# 205 -1.427374 9 H s 37 1.219137 2 C py
# 68 1.165449 3 C s 206 -1.094131 9 H s
# 109 1.055756 4 Cl s 10 1.014573 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036468D+00
# MO Center= 4.8D-01, -2.6D-01, 4.2D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.091294 2 C s 10 -0.958499 1 C s
# 65 0.897920 3 C px 184 0.810079 7 H s
# 224 0.769080 11 H s 43 -0.710747 2 C s
# 68 -0.644846 3 C s 7 -0.641445 1 C px
# 229 -0.640316 11 H pz 217 0.633194 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089781D+00
# MO Center= 4.7D-01, -9.9D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.102022 2 C s 14 -1.263706 1 C s
# 72 -1.175981 3 C s 134 -0.921138 5 O s
# 161 -0.836811 6 O py 162 0.777800 6 O pz
# 45 0.771188 2 C py 17 -0.757968 1 C pz
# 163 -0.715249 6 O s 166 -0.705339 6 O pz
#
# Vector 222 Occ=0.000000D+00 E= 5.133104D+00
# MO Center= 5.5D-01, -9.1D-01, -8.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.161009 2 C s 196 1.132202 8 H s
# 72 1.060105 3 C s 10 -1.010314 1 C s
# 15 0.930303 1 C px 16 -0.901124 1 C py
# 44 -0.900512 2 C px 161 0.858749 6 O py
# 65 -0.854440 3 C px 14 -0.832032 1 C s
#
# Vector 223 Occ=0.000000D+00 E= 5.189712D+00
# MO Center= -1.1D+00, -7.2D-01, -6.1D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.886819 1 C s 68 1.542824 3 C s
# 133 -1.543036 5 O pz 46 1.493041 2 C pz
# 129 1.172361 5 O pz 137 1.165714 5 O pz
# 42 -1.053834 2 C pz 10 -0.817174 1 C s
# 45 0.813118 2 C py 109 -0.792839 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.587278D+00
# MO Center= -1.1D+00, -7.3D-01, 3.9D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.511458 2 C s 131 1.547997 5 O px
# 134 -1.436524 5 O s 35 -1.281036 2 C s
# 53 -1.226286 2 C dxx 72 1.099509 3 C s
# 127 -1.055896 5 O px 36 0.950752 2 C px
# 132 0.902991 5 O py 148 0.835201 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617227D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.030956 1 C s 39 -1.353405 2 C s
# 162 1.269299 6 O pz 161 1.064564 6 O py
# 8 0.912918 1 C py 138 -0.878424 5 O s
# 158 -0.873131 6 O pz 6 -0.803106 1 C s
# 177 0.763708 6 O dxx 57 0.753094 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.992003D+00
# MO Center= -7.2D-01, -1.0D+00, -9.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.679056 2 C s 72 -1.974910 3 C s
# 39 -1.540144 2 C s 132 -1.308098 5 O py
# 160 -1.305639 6 O px 41 -1.198119 2 C py
# 234 1.077959 12 H s 204 -1.045080 9 H s
# 151 -1.029139 5 O dyy 244 -1.010898 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.011816D+00
# MO Center= -6.4D-01, -1.1D+00, -1.0D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.083498 2 C s 160 -1.438861 6 O px
# 244 -1.333355 13 H s 234 -1.304505 12 H s
# 132 1.222890 5 O py 56 -0.999230 2 C dyy
# 177 0.975095 6 O dxx 156 0.854035 6 O px
# 14 0.804157 1 C s 151 0.791905 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.918683D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.806790 2 C s 14 -2.005483 1 C s
# 10 -1.298183 1 C s 146 1.293083 5 O dyz
# 172 -1.069861 6 O dxy 72 -0.931891 3 C s
# 173 0.881905 6 O dxz 152 -0.811389 5 O dyz
# 45 0.785713 2 C py 41 0.760510 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.956254D+00
# MO Center= -6.7D-01, -1.2D+00, -9.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.398147 5 O dyz 43 1.192693 2 C s
# 72 -1.134336 3 C s 39 1.110477 2 C s
# 172 1.023455 6 O dxy 152 -0.901673 5 O dyz
# 173 -0.884480 6 O dxz 10 -0.791776 1 C s
# 178 -0.649039 6 O dxy 57 0.561701 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033150D+00
# MO Center= -6.3D-01, -1.2D+00, -9.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.395760 3 C s 144 1.251450 5 O dxz
# 10 -1.209595 1 C s 150 -0.894308 5 O dxz
# 43 -0.659587 2 C s 55 -0.625265 2 C dxz
# 176 0.587731 6 O dzz 172 -0.584211 6 O dxy
# 134 -0.580930 5 O s 174 -0.573838 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.055463D+00
# MO Center= -4.8D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.164367 1 C s 134 -1.032157 5 O s
# 144 -1.037013 5 O dxz 14 0.994176 1 C s
# 42 -0.796718 2 C pz 150 0.736300 5 O dxz
# 176 0.663466 6 O dzz 174 -0.655424 6 O dyy
# 72 -0.558344 3 C s 175 -0.519193 6 O dyz
#
# Vector 232 Occ=0.000000D+00 E= 7.127574D+00
# MO Center= -1.1D+00, -9.0D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.873329 2 C s 134 1.603712 5 O s
# 143 -1.444165 5 O dxy 43 -1.277316 2 C s
# 234 -1.223206 12 H s 136 1.146168 5 O py
# 149 1.105309 5 O dxy 10 -1.016077 1 C s
# 35 -0.935481 2 C s 54 0.864103 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.174022D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.946172 6 O s 14 -1.656085 1 C s
# 43 1.454695 2 C s 173 1.178732 6 O dxz
# 144 1.121149 5 O dxz 244 -0.997039 13 H s
# 179 -0.906468 6 O dxz 164 -0.887288 6 O px
# 175 -0.890444 6 O dyz 150 -0.870147 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.271725D+00
# MO Center= 1.3D-01, -1.6D+00, -2.0D+00, r^2= 7.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.397733 6 O s 43 -2.042210 2 C s
# 175 -1.543630 6 O dyz 181 1.423874 6 O dyz
# 6 -1.294831 1 C s 244 -1.212671 13 H s
# 14 1.128563 1 C s 166 1.117013 6 O pz
# 165 1.068845 6 O py 134 1.042298 5 O s
#
# Vector 235 Occ=0.000000D+00 E= 7.299591D+00
# MO Center= -1.2D+00, -8.6D-01, -2.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.401759 5 O s 43 -2.156798 2 C s
# 135 1.422086 5 O px 40 1.322485 2 C px
# 234 -1.306311 12 H s 35 -1.230301 2 C s
# 153 -1.106121 5 O dzz 143 1.053926 5 O dxy
# 138 1.029125 5 O s 68 -0.959146 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487313D+00
# MO Center= -1.2D+00, -9.1D-01, -3.3D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.438053 2 C s 234 -1.736933 12 H s
# 138 -1.726277 5 O s 135 -1.440488 5 O px
# 39 1.372547 2 C s 136 1.300419 5 O py
# 40 -1.121063 2 C px 151 1.077942 5 O dyy
# 109 -0.985872 4 Cl s 145 -0.988874 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.496502D+00
# MO Center= -7.1D-02, -1.5D+00, -1.7D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.275077 2 C s 244 1.907296 13 H s
# 164 1.607217 6 O px 72 -1.407294 3 C s
# 14 -1.341205 1 C s 171 1.038588 6 O dxx
# 177 -1.032229 6 O dxx 10 -0.962387 1 C s
# 45 0.953929 2 C py 250 0.945304 13 H px
#
# Vector 238 Occ=0.000000D+00 E= 8.757216D+00
# MO Center= 4.8D-01, 6.7D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.082745 3 C s 64 6.004296 3 C s
# 76 -3.129964 3 C dxx 79 -3.123314 3 C dyy
# 81 -3.117680 3 C dzz 82 -2.753822 3 C dxx
# 87 -2.737205 3 C dzz 85 -2.685788 3 C dyy
# 10 -2.092979 1 C s 72 1.935171 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839769D+00
# MO Center= 3.6D-01, -7.0D-01, -4.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.703362 1 C s 39 -7.390785 2 C s
# 6 3.838205 1 C s 35 -3.399332 2 C s
# 68 2.961090 3 C s 27 -2.379618 1 C dyy
# 18 -2.319038 1 C dxx 21 -2.327298 1 C dyy
# 24 -2.313049 1 C dxx 29 -2.302606 1 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.843934D+00
# MO Center= 2.7D-01, -7.5D-01, -3.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.071043 2 C s 10 4.678705 1 C s
# 6 4.165861 1 C s 43 -4.169304 2 C s
# 14 4.073893 1 C s 35 4.032230 2 C s
# 56 -2.613089 2 C dyy 58 -2.480521 2 C dzz
# 47 -2.458522 2 C dxx 52 -2.463167 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434142D+01
# MO Center= 8.8D-02, 1.9D+00, 9.2D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.352398 4 Cl s 92 4.869724 4 Cl s
# 90 -3.142703 4 Cl s 113 -2.636910 4 Cl dxx
# 116 -2.644249 4 Cl dyy 118 -2.636570 4 Cl dzz
# 119 -2.111069 4 Cl dxx 124 -2.111782 4 Cl dzz
# 122 -2.077860 4 Cl dyy 109 -1.636437 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776698D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.702300 6 O s 163 6.194420 6 O s
# 43 -5.151408 2 C s 14 4.967290 1 C s
# 174 -3.306399 6 O dyy 176 -3.304356 6 O dzz
# 171 -3.286564 6 O dxx 167 -3.114765 6 O s
# 182 -2.719133 6 O dzz 180 -2.705064 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781837D+01
# MO Center= -1.4D+00, -7.7D-01, 1.2D-02, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.623241 5 O s 134 6.567601 5 O s
# 43 5.866924 2 C s 138 -3.909757 5 O s
# 142 -3.303387 5 O dxx 147 -3.312758 5 O dzz
# 145 -3.296115 5 O dyy 14 -3.050047 1 C s
# 148 -2.795581 5 O dxx 153 -2.775191 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602178D+01
# MO Center= 9.0D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.228687 4 Cl px 94 3.203510 4 Cl px
# 100 -2.307545 4 Cl px 103 1.267774 4 Cl px
# 99 -1.162675 4 Cl pz 96 -1.153607 4 Cl pz
# 102 0.831112 4 Cl pz 106 -0.618318 4 Cl px
# 105 -0.458001 4 Cl pz 98 0.445738 4 Cl py
#
# Vector 245 Occ=0.000000D+00 E= 2.615253D+01
# MO Center= 8.9D-02, 1.9D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.437589 2 C s 99 -3.262847 4 Cl pz
# 96 -3.241211 4 Cl pz 102 2.354012 4 Cl pz
# 72 -2.042879 3 C s 39 -1.883744 2 C s
# 14 -1.808595 1 C s 105 -1.329450 4 Cl pz
# 97 -1.122639 4 Cl px 94 -1.115263 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717898D+01
# MO Center= 9.8D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.524887 4 Cl py 98 3.514814 4 Cl py
# 101 -2.754694 4 Cl py 104 2.019807 4 Cl py
# 39 1.767152 2 C s 68 1.745065 3 C s
# 93 -1.146330 4 Cl s 70 0.902717 3 C py
# 92 0.783620 4 Cl s 134 -0.712616 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504678D+01
# MO Center= 4.2D-01, -2.6D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.700096 3 C s 64 5.184925 3 C s
# 39 4.410855 2 C s 60 -4.224073 3 C s
# 43 -3.504327 2 C s 14 3.012843 1 C s
# 85 -2.874766 3 C dyy 87 -2.721032 3 C dzz
# 82 -2.705354 3 C dxx 79 -2.611591 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550746D+01
# MO Center= 5.0D-01, -6.4D-01, -7.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.346605 1 C s 39 6.792253 2 C s
# 6 4.694809 1 C s 2 -3.871241 1 C s
# 68 -3.604466 3 C s 14 3.522562 1 C s
# 43 -3.075295 2 C s 24 -2.675502 1 C dxx
# 29 -2.672214 1 C dzz 27 -2.492463 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587545D+01
# MO Center= 1.9D-01, -7.2D-01, -1.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.650751 2 C s 10 -7.043085 1 C s
# 68 -3.892786 3 C s 31 -3.752147 2 C s
# 35 3.766510 2 C s 56 -3.022539 2 C dyy
# 53 -2.891700 2 C dxx 58 -2.837371 2 C dzz
# 2 2.420389 1 C s 50 -2.325991 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.730966D+01
# MO Center= 8.3D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.933079 6 O s 159 5.143254 6 O s
# 14 4.796137 1 C s 43 -4.465414 2 C s
# 155 -4.178413 6 O s 167 -3.246578 6 O s
# 154 2.606528 6 O s 180 -2.373291 6 O dyy
# 182 -2.381502 6 O dzz 177 -2.354513 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771740D+01
# MO Center= -1.3D+00, -8.3D-01, -1.3D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.488820 2 C s 134 6.475460 5 O s
# 130 5.105354 5 O s 14 -4.390175 1 C s
# 138 -4.260182 5 O s 126 -4.210556 5 O s
# 125 2.613535 5 O s 148 -2.508140 5 O dxx
# 151 -2.464610 5 O dyy 153 -2.470471 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211145D+02
# MO Center= 8.9D-02, 1.9D+00, 9.2D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766594 4 Cl s
# 88 -1.555297 4 Cl s 93 1.200884 4 Cl s
# 92 1.088696 4 Cl s 91 0.776469 4 Cl s
# 113 -0.623603 4 Cl dxx 116 -0.625002 4 Cl dyy
# 118 -0.623527 4 Cl dzz 119 -0.469017 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.03638780 y = 0.10994825 z = 0.04806112
#
# moments of inertia (a.u.)
# ------------------
# 1222.122305845630 -46.817814199415 19.773700344682
# -46.817814199415 722.102810168053 -445.849430650335
# 19.773700344682 -445.849430650335 868.502338956142
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.213562 0.462521 0.462521 -0.711480
# 1 0 1 0 0.130909 -0.317488 -0.317488 0.765885
# 1 0 0 1 0.589782 -0.344977 -0.344977 1.279736
#
# 2 2 0 0 -31.917880 -70.118729 -70.118729 108.319578
# 2 1 1 0 -1.149043 -11.575803 -11.575803 22.002562
# 2 1 0 1 2.921868 5.373613 5.373613 -7.825357
# 2 0 2 0 -36.670662 -192.862156 -192.862156 349.053650
# 2 0 1 1 -3.910395 -114.247758 -114.247758 224.585121
# 2 0 0 2 -34.600133 -164.290426 -164.290426 293.980720
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.249227 -1.238567 -2.186407 0.000120 0.000304 -0.000267
# 2 C -0.063793 -1.561120 0.362878 0.000187 -0.000195 0.000048
# 3 C 0.884546 0.195224 2.424990 -0.000139 -0.000069 -0.000061
# 4 Cl 0.168289 3.503510 1.746745 0.000036 0.000022 -0.000011
# 5 O -2.739186 -1.420465 0.064933 -0.000174 0.000027 0.000345
# 6 O 0.393039 -3.075021 -3.939914 0.000019 -0.000011 0.000090
# 7 H 3.279683 -1.522226 -1.978355 -0.000077 -0.000085 0.000046
# 8 H 0.939127 0.676727 -2.903960 -0.000033 -0.000058 0.000042
# 9 H 0.296551 -3.485364 1.022830 0.000022 0.000088 -0.000023
# 10 H 2.921700 0.078082 2.646130 -0.000009 -0.000069 0.000102
# 11 H -0.040115 -0.208447 4.209181 0.000029 0.000068 -0.000055
# 12 H -3.192703 0.333592 -0.146023 0.000043 -0.000071 -0.000229
# 13 H -1.427337 -3.075488 -3.873654 -0.000025 0.000048 -0.000027
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 98.15 |
# ----------------------------------------
# | WALL | 0.12 | 98.12 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 9 -729.30248185 -2.4D-06 0.00013 0.00004 0.00207 0.00568 3807.9
# ok ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52701 0.00013
# 2 Stretch 1 6 1.41800 -0.00006
# 3 Stretch 1 7 1.09048 -0.00006
# 4 Stretch 1 8 1.09469 -0.00006
# 5 Stretch 2 3 1.51869 -0.00007
# 6 Stretch 2 5 1.42645 0.00011
# 7 Stretch 2 9 1.09325 -0.00008
# 8 Stretch 3 4 1.82683 0.00002
# 9 Stretch 3 10 1.08612 0.00001
# 10 Stretch 3 11 1.08466 -0.00007
# 11 Stretch 5 12 0.96521 -0.00006
# 12 Stretch 6 13 0.96394 0.00002
# 13 Bend 1 2 3 114.58299 -0.00002
# 14 Bend 1 2 5 110.37285 0.00002
# 15 Bend 1 2 9 107.87592 0.00003
# 16 Bend 1 6 13 107.19821 -0.00001
# 17 Bend 2 1 6 110.86183 -0.00002
# 18 Bend 2 1 7 110.10611 -0.00004
# 19 Bend 2 1 8 109.98159 0.00000
# 20 Bend 2 3 4 112.13219 0.00001
# 21 Bend 2 3 10 111.74431 0.00001
# 22 Bend 2 3 11 110.84604 0.00002
# 23 Bend 2 5 12 108.04358 -0.00000
# 24 Bend 3 2 5 112.05212 -0.00001
# 25 Bend 3 2 9 106.43016 -0.00001
# 26 Bend 4 3 10 106.36718 -0.00001
# 27 Bend 4 3 11 105.43526 -0.00001
# 28 Bend 5 2 9 104.89348 -0.00001
# 29 Bend 6 1 7 106.65194 0.00002
# 30 Bend 6 1 8 111.07843 0.00000
# 31 Bend 7 1 8 108.06941 0.00003
# 32 Bend 10 3 11 110.04307 -0.00003
# 33 Torsion 1 2 3 4 65.97086 -0.00003
# 34 Torsion 1 2 3 10 -53.35166 -0.00004
# 35 Torsion 1 2 3 11 -176.49255 -0.00002
# 36 Torsion 1 2 5 12 -76.74564 0.00009
# 37 Torsion 2 1 6 13 48.44154 0.00003
# 38 Torsion 3 2 1 6 175.43220 0.00001
# 39 Torsion 3 2 1 7 57.65262 0.00003
# 40 Torsion 3 2 1 8 -61.33102 0.00001
# 41 Torsion 3 2 5 12 52.24760 0.00007
# 42 Torsion 4 3 2 5 -60.78178 -0.00003
# 43 Torsion 4 3 2 9 -174.89686 -0.00001
# 44 Torsion 5 2 1 6 -56.95589 -0.00000
# 45 Torsion 5 2 1 7 -174.73547 0.00001
# 46 Torsion 5 2 1 8 66.28089 -0.00001
# 47 Torsion 5 2 3 10 179.89570 -0.00004
# 48 Torsion 5 2 3 11 56.75480 -0.00003
# 49 Torsion 6 1 2 9 57.11417 0.00001
# 50 Torsion 7 1 2 9 -60.66541 0.00003
# 51 Torsion 7 1 6 13 168.30714 -0.00001
# 52 Torsion 8 1 2 9 -179.64904 0.00001
# 53 Torsion 8 1 6 13 -74.16079 0.00003
# 54 Torsion 9 2 3 10 65.78062 -0.00002
# 55 Torsion 9 2 3 11 -57.36027 0.00000
# 56 Torsion 9 2 5 12 167.30435 0.00005
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 3807.5
# Time prior to 1st pass: 3807.5
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024803210 -1.04D+03 4.89D-05 2.35D-05 3841.5
# d= 0,ls=0.0,diis 2 -729.3024838804 -3.56D-06 9.86D-06 9.66D-07 3875.6
# d= 0,ls=0.0,diis 3 -729.3024837915 8.90D-08 4.66D-06 2.12D-06 3909.2
#
#
# Total DFT energy = -729.302483791454
# One electron energy = -1616.310289967499
# Coulomb energy = 641.867570066074
# Exchange-Corr. energy = -64.377223673419
# Nuclear repulsion energy = 309.517459783389
#
# Numeric. integr. density = 57.999968843707
#
# Total iterative time = 101.7s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015596D+02
# MO Center= 8.7D-02, 1.9D+00, 9.2D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915303D+01
# MO Center= -1.4D+00, -7.5D-01, 3.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037240 5 O s 43 0.034767 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913405D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.037964 2 C s 163 0.034512 6 O s
# 14 0.034232 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025315D+01
# MO Center= 3.9D-01, -4.8D-02, 1.1D+00, r^2= 3.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.516895 3 C s 60 0.414525 3 C s
# 30 0.228679 2 C s 31 0.183301 2 C s
# 68 0.057923 3 C s 39 0.037454 2 C s
# 64 0.028856 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025283D+01
# MO Center= 4.8D-02, -6.7D-01, 3.7D-01, r^2= 3.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.517003 2 C s 31 0.414235 2 C s
# 59 -0.228711 3 C s 60 -0.183304 3 C s
# 39 0.080839 2 C s 68 -0.037526 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023042D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453001 1 C s
# 10 0.071416 1 C s 6 0.028626 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473694D+00
# MO Center= 8.7D-02, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500755 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237928D+00
# MO Center= 8.7D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.183379 4 Cl py 98 0.320000 4 Cl py
# 94 -0.257891 4 Cl px 96 -0.233613 4 Cl pz
# 97 -0.069735 4 Cl px 99 -0.063168 4 Cl pz
# 101 0.050826 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228684D+00
# MO Center= 8.7D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.891968 4 Cl px 96 0.778394 4 Cl pz
# 95 0.348060 4 Cl py 97 0.241118 4 Cl px
# 99 0.210419 4 Cl pz 98 0.094091 4 Cl py
# 100 0.037689 4 Cl px 102 0.032881 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228254D+00
# MO Center= 8.7D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.928528 4 Cl pz 94 -0.812710 4 Cl px
# 99 0.250999 4 Cl pz 97 -0.219690 4 Cl px
# 102 0.039195 4 Cl pz 100 -0.034310 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057414D+00
# MO Center= -9.3D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.448241 5 O s 134 0.296537 5 O s
# 159 0.203893 6 O s 35 0.159304 2 C s
# 126 -0.151825 5 O s 163 0.132414 6 O s
# 125 -0.098494 5 O s 6 0.092624 1 C s
# 233 0.079546 12 H s 155 -0.069346 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026225D+00
# MO Center= -1.4D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469150 6 O s 163 0.301955 6 O s
# 130 -0.233217 5 O s 155 -0.157751 6 O s
# 134 -0.155622 5 O s 6 0.123936 1 C s
# 154 -0.102287 6 O s 43 -0.100909 2 C s
# 243 0.083042 13 H s 126 0.078586 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.722355D-01
# MO Center= 1.9D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.556082 4 Cl s 91 -0.311496 4 Cl s
# 64 0.270462 3 C s 93 0.211239 4 Cl s
# 90 -0.172656 4 Cl s 130 -0.101716 5 O s
# 60 -0.094914 3 C s 109 0.095295 4 Cl s
# 35 0.087637 2 C s 89 0.084565 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754626D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.343516 4 Cl s 35 -0.306427 2 C s
# 6 -0.210488 1 C s 91 -0.191114 4 Cl s
# 64 -0.168491 3 C s 43 0.145665 2 C s
# 93 0.143974 4 Cl s 130 0.136064 5 O s
# 159 0.111041 6 O s 31 0.108395 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.937300D-01
# MO Center= 4.4D-01, -2.6D-01, -8.1D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318658 1 C s 64 -0.291306 3 C s
# 92 0.231919 4 Cl s 91 -0.130312 4 Cl s
# 159 -0.127869 6 O s 93 0.121275 4 Cl s
# 68 -0.112918 3 C s 2 -0.110148 1 C s
# 38 -0.109731 2 C pz 60 0.099749 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.280339D-01
# MO Center= -1.6D-01, -5.1D-01, 2.0D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252389 2 C s 64 -0.207162 3 C s
# 43 -0.180644 2 C s 6 -0.167783 1 C s
# 92 0.158400 4 Cl s 131 0.140925 5 O px
# 132 -0.127952 5 O py 234 -0.101865 12 H s
# 93 0.099031 4 Cl s 127 0.095759 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.410554D-01
# MO Center= -2.6D-02, -8.7D-01, -7.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.207335 6 O px 156 0.143384 6 O px
# 43 0.136983 2 C s 164 0.133968 6 O px
# 244 -0.130044 13 H s 132 -0.120773 5 O py
# 8 -0.114727 1 C py 9 -0.113336 1 C pz
# 37 -0.111878 2 C py 67 0.107175 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.105604D-01
# MO Center= -1.3D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.170622 5 O px 36 0.158149 2 C px
# 135 -0.131235 5 O px 127 -0.115903 5 O px
# 132 0.113098 5 O py 8 -0.109670 1 C py
# 234 0.109960 12 H s 32 0.108117 2 C px
# 194 -0.106816 8 H s 204 0.098961 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.016427D-01
# MO Center= 1.4D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.203765 3 C px 214 0.162139 10 H s
# 61 0.144709 3 C px 38 -0.125478 2 C pz
# 69 0.124156 3 C px 14 -0.122777 1 C s
# 134 0.121192 5 O s 213 0.120311 10 H s
# 132 -0.116889 5 O py 37 -0.113936 2 C py
#
# Vector 20 Occ=2.000000D+00 E=-4.627575D-01
# MO Center= 2.2D-01, -4.2D-01, -4.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.150214 1 C py 104 0.150406 4 Cl py
# 160 -0.135289 6 O px 162 -0.119398 6 O pz
# 7 0.116200 1 C px 194 0.105690 8 H s
# 4 0.103816 1 C py 67 0.097946 3 C pz
# 95 -0.097529 4 Cl py 38 0.096138 2 C pz
#
# Vector 21 Occ=2.000000D+00 E=-4.594742D-01
# MO Center= 1.5D-01, -3.7D-01, 2.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.166372 3 C pz 224 0.153832 11 H s
# 65 -0.118179 3 C px 162 0.117173 6 O pz
# 63 0.115779 3 C pz 223 0.116076 11 H s
# 71 0.115064 3 C pz 7 -0.111515 1 C px
# 166 0.097957 6 O pz 38 -0.096657 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.360072D-01
# MO Center= 5.4D-01, -1.9D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.223194 4 Cl py 161 0.171030 6 O py
# 7 -0.156261 1 C px 184 -0.147871 7 H s
# 95 -0.145723 4 Cl py 66 -0.134685 3 C py
# 165 0.134941 6 O py 9 -0.133626 1 C pz
# 93 0.126303 4 Cl s 157 0.116081 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042494D-01
# MO Center= -1.7D-01, -1.2D-01, 2.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.270825 4 Cl py 131 0.191154 5 O px
# 95 -0.175828 4 Cl py 135 0.156904 5 O px
# 101 0.131279 4 Cl py 127 0.129983 5 O px
# 107 0.126880 4 Cl py 93 0.116811 4 Cl s
# 161 -0.113839 6 O py 66 -0.105403 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.670241D-01
# MO Center= -3.1D-01, -6.7D-01, -1.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.259933 2 C s 72 -0.203834 3 C s
# 132 0.188125 5 O py 162 -0.161828 6 O pz
# 204 0.162496 9 H s 37 -0.160103 2 C py
# 136 0.151359 5 O py 134 -0.148829 5 O s
# 166 -0.143546 6 O pz 128 0.132210 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.540526D-01
# MO Center= -1.3D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.184662 6 O px 163 -0.185099 6 O s
# 133 0.173019 5 O pz 162 0.158831 6 O pz
# 137 0.157709 5 O pz 164 -0.141421 6 O px
# 166 0.136276 6 O pz 159 -0.131001 6 O s
# 156 -0.129888 6 O px 132 0.127902 5 O py
#
# Vector 26 Occ=2.000000D+00 E=-3.281133D-01
# MO Center= -4.1D-02, 1.2D+00, 6.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.406148 2 C s 105 0.406720 4 Cl pz
# 108 0.282679 4 Cl pz 96 -0.253264 4 Cl pz
# 103 0.227087 4 Cl px 102 0.191741 4 Cl pz
# 72 -0.181729 3 C s 106 0.159754 4 Cl px
# 104 0.155858 4 Cl py 14 -0.142969 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.211096D-01
# MO Center= 1.1D-01, 1.3D+00, 6.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.419402 4 Cl px 106 0.290232 4 Cl px
# 105 -0.282214 4 Cl pz 94 -0.260478 4 Cl px
# 100 0.197537 4 Cl px 108 -0.197562 4 Cl pz
# 96 0.175759 4 Cl pz 102 -0.133511 4 Cl pz
# 196 0.114537 8 H s 43 -0.102524 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.146786D-01
# MO Center= -4.9D-01, -4.3D-01, -2.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.302228 5 O pz 137 0.292213 5 O pz
# 103 -0.208647 4 Cl px 129 0.209129 5 O pz
# 72 0.199043 3 C s 43 -0.161764 2 C s
# 161 -0.157210 6 O py 106 -0.147309 4 Cl px
# 165 -0.136149 6 O py 94 0.129008 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.806027D-01
# MO Center= 6.1D-02, -9.4D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.280956 2 C s 162 0.249738 6 O pz
# 166 0.245043 6 O pz 161 -0.224134 6 O py
# 165 -0.209752 6 O py 14 -0.204236 1 C s
# 158 0.172945 6 O pz 105 0.160338 4 Cl pz
# 157 -0.154418 6 O py 137 -0.142917 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.858624D-02
# MO Center= 2.2D-01, 6.9D-01, 9.6D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.767809 3 C s 109 -2.209164 4 Cl s
# 43 -1.194033 2 C s 74 1.106409 3 C py
# 111 0.881219 4 Cl py 216 -0.776400 10 H s
# 196 0.622403 8 H s 68 0.556922 3 C s
# 45 -0.526691 2 C py 226 -0.480044 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.582966D-02
# MO Center= 3.0D-01, -2.1D-01, 7.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.309927 1 C s 72 3.209713 3 C s
# 43 -1.506970 2 C s 226 -1.194055 11 H s
# 206 -0.945971 9 H s 216 -0.931382 10 H s
# 45 -0.795633 2 C py 196 -0.699921 8 H s
# 186 -0.543064 7 H s 236 -0.490039 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 6.997785D-03
# MO Center= -4.0D-01, -2.4D-02, -5.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.586563 10 H s 72 1.271087 3 C s
# 109 -1.112828 4 Cl s 73 -1.040845 3 C px
# 246 -0.991461 13 H s 46 -0.949847 2 C pz
# 236 -0.872759 12 H s 111 0.632036 4 Cl py
# 186 0.601706 7 H s 196 -0.575051 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.150665D-02
# MO Center= 4.5D-01, -5.2D-01, 4.8D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.873868 1 C s 226 2.610154 11 H s
# 43 -2.387926 2 C s 186 -1.848124 7 H s
# 72 -1.368944 3 C s 73 1.106000 3 C px
# 45 -1.066664 2 C py 206 -1.032355 9 H s
# 216 -0.856141 10 H s 236 0.804083 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.342434D-02
# MO Center= 4.1D-01, -1.3D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.907815 9 H s 45 2.296835 2 C py
# 43 -2.021003 2 C s 216 -1.290837 10 H s
# 196 -0.976680 8 H s 186 -0.967518 7 H s
# 205 0.765590 9 H s 14 0.752589 1 C s
# 73 0.705700 3 C px 44 -0.599567 2 C px
#
# Vector 35 Occ=0.000000D+00 E= 3.521789D-02
# MO Center= 2.5D-01, 5.3D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.473874 1 C s 43 -7.937502 2 C s
# 196 -4.080640 8 H s 226 -3.409079 11 H s
# 216 2.975034 10 H s 45 -1.957870 2 C py
# 72 1.950648 3 C s 73 -1.842485 3 C px
# 236 1.612949 12 H s 15 -1.372031 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.780971D-02
# MO Center= 6.5D-01, -3.5D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.292877 2 C s 72 -11.594148 3 C s
# 216 3.253341 10 H s 186 -2.877005 7 H s
# 75 2.618325 3 C pz 45 2.155647 2 C py
# 246 1.724827 13 H s 15 1.587373 1 C px
# 109 1.332815 4 Cl s 236 -1.257296 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.775025D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.984148 9 H s 186 3.898057 7 H s
# 196 -3.448527 8 H s 43 3.334928 2 C s
# 226 3.204828 11 H s 45 -2.773954 2 C py
# 14 -2.367454 1 C s 75 -1.570560 3 C pz
# 16 1.425869 1 C py 17 -1.366212 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.363904D-02
# MO Center= 5.2D-01, -3.2D-01, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.221424 3 C s 43 -8.727557 2 C s
# 44 -2.723667 2 C px 75 -2.507129 3 C pz
# 186 -2.369864 7 H s 15 2.071544 1 C px
# 109 -1.890520 4 Cl s 45 -1.866127 2 C py
# 196 1.729738 8 H s 73 -1.476086 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.095446D-02
# MO Center= 2.0D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.710127 3 C s 109 -4.426552 4 Cl s
# 43 -3.135820 2 C s 111 2.405691 4 Cl py
# 74 2.260411 3 C py 73 -1.450012 3 C px
# 226 -1.425782 11 H s 44 1.350262 2 C px
# 196 -1.322091 8 H s 206 1.202370 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.049499D-02
# MO Center= 2.5D-01, -3.2D-01, 4.1D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.793810 2 C s 14 -8.759894 1 C s
# 72 -7.102759 3 C s 45 5.224703 2 C py
# 206 3.549624 9 H s 75 2.679384 3 C pz
# 17 -2.580712 1 C pz 138 -2.590237 5 O s
# 73 2.236924 3 C px 15 2.028228 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.033590D-02
# MO Center= -1.2D-01, 3.4D-01, -1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.751349 1 C s 43 -4.777516 2 C s
# 15 -3.603242 1 C px 17 3.383032 1 C pz
# 46 2.450809 2 C pz 167 -2.361109 6 O s
# 206 -1.935091 9 H s 72 -1.889120 3 C s
# 138 -1.652533 5 O s 45 -1.608230 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 9.551355D-02
# MO Center= -1.4D-01, -4.4D-01, -5.6D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.719745 2 C s 14 -8.967614 1 C s
# 72 -8.228303 3 C s 75 4.306623 3 C pz
# 16 2.851653 1 C py 167 2.402001 6 O s
# 186 2.346380 7 H s 216 -2.291660 10 H s
# 44 2.069188 2 C px 246 2.043391 13 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.001202D-01
# MO Center= 2.9D-01, -3.2D-01, 4.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.408161 7 H s 206 -4.326011 9 H s
# 14 4.236336 1 C s 43 3.773830 2 C s
# 216 -3.031727 10 H s 72 -2.796643 3 C s
# 75 2.570963 3 C pz 109 2.576557 4 Cl s
# 15 -2.294388 1 C px 17 2.256930 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089308D-01
# MO Center= 9.2D-01, -2.7D-01, 7.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.935432 3 C s 43 4.681275 2 C s
# 206 -3.450014 9 H s 45 -3.202635 2 C py
# 186 -2.926301 7 H s 15 2.695045 1 C px
# 14 -2.184160 1 C s 226 -2.153450 11 H s
# 216 -2.092500 10 H s 73 1.566361 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.120917D-01
# MO Center= -6.9D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -8.025229 3 C s 43 7.508972 2 C s
# 44 2.892152 2 C px 236 2.727337 12 H s
# 14 -2.494594 1 C s 110 1.828455 4 Cl px
# 206 -1.683867 9 H s 112 1.604118 4 Cl pz
# 109 1.248793 4 Cl s 73 -0.867643 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164201D-01
# MO Center= 7.6D-01, 1.8D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.787164 3 C s 43 -7.190948 2 C s
# 14 3.628505 1 C s 16 -3.556080 1 C py
# 216 -2.951587 10 H s 196 2.917763 8 H s
# 109 -2.726269 4 Cl s 186 -2.689128 7 H s
# 236 1.748553 12 H s 206 -1.642800 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.197031D-01
# MO Center= 3.1D-02, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.828427 2 C s 72 -17.643880 3 C s
# 46 9.584703 2 C pz 45 7.217125 2 C py
# 74 5.431773 3 C py 73 5.148666 3 C px
# 216 -3.923306 10 H s 14 -3.597778 1 C s
# 109 -2.402538 4 Cl s 186 2.315244 7 H s
#
# Vector 48 Occ=0.000000D+00 E= 1.262524D-01
# MO Center= 1.0D+00, -3.9D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.210598 3 C s 73 -5.547279 3 C px
# 226 -5.544232 11 H s 14 -5.230556 1 C s
# 216 4.921820 10 H s 186 4.252579 7 H s
# 45 -4.215784 2 C py 206 -3.760252 9 H s
# 43 3.246065 2 C s 44 3.026818 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.281822D-01
# MO Center= 1.8D-01, 1.3D-01, 2.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 -4.589441 8 H s 206 4.601064 9 H s
# 45 4.326422 2 C py 46 -4.300776 2 C pz
# 226 -3.652825 11 H s 74 -3.457245 3 C py
# 109 3.450601 4 Cl s 73 -3.400274 3 C px
# 17 -2.990822 1 C pz 186 -2.894704 7 H s
#
# Vector 50 Occ=0.000000D+00 E= 1.383208D-01
# MO Center= 2.3D-02, 5.2D-01, -8.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.803224 1 C s 43 -22.983002 2 C s
# 46 9.813777 2 C pz 196 -8.467397 8 H s
# 15 -5.296081 1 C px 45 -3.571359 2 C py
# 74 3.212652 3 C py 167 -3.062470 6 O s
# 17 2.310424 1 C pz 236 2.301202 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441541D-01
# MO Center= 4.1D-01, -7.5D-01, 8.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.577531 2 C s 72 -31.954079 3 C s
# 206 -7.533464 9 H s 109 7.444092 4 Cl s
# 14 -4.987860 1 C s 226 4.670741 11 H s
# 44 4.352666 2 C px 196 -3.672384 8 H s
# 46 3.469566 2 C pz 17 -3.052281 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.498153D-01
# MO Center= 8.1D-01, -6.3D-01, 3.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.915148 3 C s 14 -16.250029 1 C s
# 45 -7.659475 2 C py 186 7.601377 7 H s
# 46 -6.833127 2 C pz 75 -6.816842 3 C pz
# 43 -6.780163 2 C s 17 -6.019612 1 C pz
# 226 5.954529 11 H s 216 -5.868104 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.649523D-01
# MO Center= 1.1D-01, -3.8D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.476166 2 C s 14 18.433706 1 C s
# 72 -8.344092 3 C s 46 7.549766 2 C pz
# 109 7.221583 4 Cl s 17 5.267488 1 C pz
# 138 4.143389 5 O s 45 -3.881161 2 C py
# 75 3.378211 3 C pz 226 -2.868359 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.741653D-01
# MO Center= 3.0D-01, -1.1D-01, -1.3D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.381525 2 C s 14 -20.676733 1 C s
# 72 -12.366138 3 C s 44 6.235493 2 C px
# 75 5.677122 3 C pz 74 5.529382 3 C py
# 17 -4.830212 1 C pz 196 -4.641005 8 H s
# 109 -4.587594 4 Cl s 10 -3.528381 1 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.771780D-01
# MO Center= 4.9D-01, -1.8D-01, 3.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.413150 2 C s 109 -14.933970 4 Cl s
# 14 -13.265396 1 C s 74 8.029904 3 C py
# 44 7.090673 2 C px 72 6.024636 3 C s
# 17 -5.163544 1 C pz 196 -4.877656 8 H s
# 111 4.581929 4 Cl py 16 4.285695 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.841414D-01
# MO Center= 2.1D-02, -9.5D-01, -9.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.490546 2 C s 14 -17.538942 1 C s
# 72 -13.521081 3 C s 45 8.313176 2 C py
# 15 5.155620 1 C px 186 -5.027804 7 H s
# 17 -4.123641 1 C pz 206 3.636737 9 H s
# 196 3.610718 8 H s 16 -2.621014 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.013306D-01
# MO Center= -1.4D-01, -4.4D-01, -3.7D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.080677 2 C s 72 -17.277063 3 C s
# 14 -5.050105 1 C s 46 4.654510 2 C pz
# 73 4.650756 3 C px 75 4.242014 3 C pz
# 45 3.829098 2 C py 216 -3.273975 10 H s
# 74 3.106538 3 C py 196 2.963424 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.177472D-01
# MO Center= 1.8D-01, -4.7D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.883703 2 C s 72 -19.905263 3 C s
# 74 7.466214 3 C py 109 -6.745148 4 Cl s
# 45 6.589245 2 C py 75 4.701025 3 C pz
# 46 4.636465 2 C pz 44 3.811322 2 C px
# 14 -3.763512 1 C s 10 3.421893 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.243557D-01
# MO Center= -3.6D-01, -2.6D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.553538 2 C s 14 -23.619738 1 C s
# 72 -17.915894 3 C s 109 7.028983 4 Cl s
# 46 -5.536299 2 C pz 39 -5.399032 2 C s
# 45 4.565680 2 C py 17 -4.541129 1 C pz
# 15 3.856454 1 C px 235 -3.331015 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.290359D-01
# MO Center= -2.1D-01, -6.9D-01, -5.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.119953 1 C s 43 -18.751800 2 C s
# 46 8.036830 2 C pz 17 5.694335 1 C pz
# 72 -5.472164 3 C s 109 -3.971643 4 Cl s
# 45 2.901919 2 C py 93 2.475180 4 Cl s
# 75 2.417906 3 C pz 205 2.417931 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.384696D-01
# MO Center= 5.5D-02, -7.5D-01, -7.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.381650 3 C s 43 15.273277 2 C s
# 14 -9.076504 1 C s 10 -5.831822 1 C s
# 46 5.831576 2 C pz 73 5.560333 3 C px
# 226 4.634273 11 H s 39 4.418555 2 C s
# 109 3.206229 4 Cl s 74 3.069357 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.490990D-01
# MO Center= 2.1D-01, -2.8D-01, -1.6D-03, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.825592 1 C s 43 -23.739498 2 C s
# 72 9.117558 3 C s 68 6.133720 3 C s
# 45 -5.539408 2 C py 17 4.252628 1 C pz
# 39 -4.263926 2 C s 15 -3.763884 1 C px
# 109 3.275125 4 Cl s 46 3.179522 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.558123D-01
# MO Center= -2.0D-01, -7.2D-01, -6.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.226247 3 C s 43 -17.675677 2 C s
# 109 -6.973529 4 Cl s 75 -5.621757 3 C pz
# 45 -4.862158 2 C py 44 -3.300631 2 C px
# 215 -2.209497 10 H s 138 2.072601 5 O s
# 195 2.054896 8 H s 39 -1.972610 2 C s
#
# Vector 64 Occ=0.000000D+00 E= 2.678438D-01
# MO Center= 7.9D-02, -9.1D-01, 4.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.152975 3 C s 14 -18.598337 1 C s
# 109 -8.256800 4 Cl s 46 -7.459080 2 C pz
# 206 7.038706 9 H s 45 6.295651 2 C py
# 43 -4.796086 2 C s 75 -4.275588 3 C pz
# 205 4.243844 9 H s 216 -4.172730 10 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.697389D-01
# MO Center= -7.8D-02, -3.2D-01, -8.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.844042 3 C s 14 -23.227855 1 C s
# 109 -8.057666 4 Cl s 46 -5.844168 2 C pz
# 75 -4.906505 3 C pz 17 -4.878399 1 C pz
# 195 4.300761 8 H s 45 -2.882768 2 C py
# 196 2.771189 8 H s 215 -2.736638 10 H s
#
# Vector 66 Occ=0.000000D+00 E= 2.913579D-01
# MO Center= 2.1D-01, -7.6D-01, -6.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.261078 3 C s 43 -25.430526 2 C s
# 109 -13.733195 4 Cl s 45 -5.827490 2 C py
# 15 -5.049753 1 C px 73 -4.715463 3 C px
# 75 -4.594285 3 C pz 225 -3.703915 11 H s
# 186 3.626659 7 H s 74 3.517566 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.015080D-01
# MO Center= 2.5D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.912883 2 C s 14 -12.672456 1 C s
# 72 -8.621731 3 C s 17 -7.642603 1 C pz
# 44 6.772982 2 C px 196 -5.297868 8 H s
# 74 5.267074 3 C py 186 4.775639 7 H s
# 46 4.209720 2 C pz 15 -3.850223 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154487D-01
# MO Center= 1.6D-02, -7.6D-01, -2.6D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.085501 3 C s 109 -11.246421 4 Cl s
# 43 10.018827 2 C s 45 6.405022 2 C py
# 14 -5.390325 1 C s 46 -5.349122 2 C pz
# 206 4.460767 9 H s 215 -3.657264 10 H s
# 44 3.520963 2 C px 185 -3.394837 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.470957D-01
# MO Center= -2.7D-01, -1.6D+00, -4.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.884970 1 C s 43 -19.495481 2 C s
# 45 9.533533 2 C py 46 7.990858 2 C pz
# 206 7.276320 9 H s 140 -4.672124 5 O py
# 72 -4.632281 3 C s 186 -4.586827 7 H s
# 235 4.358826 12 H s 16 -3.988110 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.486990D-01
# MO Center= -3.8D-01, -9.1D-01, 1.3D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.569563 2 C s 138 -9.328014 5 O s
# 186 -5.779504 7 H s 109 -4.732379 4 Cl s
# 15 4.640831 1 C px 16 -4.282398 1 C py
# 45 4.215424 2 C py 167 -4.161066 6 O s
# 39 4.012223 2 C s 72 3.488071 3 C s
#
# Vector 71 Occ=0.000000D+00 E= 3.537914D-01
# MO Center= -4.7D-01, -8.9D-01, -1.0D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.157743 2 C s 72 -12.455348 3 C s
# 167 11.915568 6 O s 14 -7.108220 1 C s
# 245 -6.851568 13 H s 46 5.237640 2 C pz
# 138 5.038336 5 O s 15 4.820508 1 C px
# 45 4.454169 2 C py 235 -4.207317 12 H s
#
# Vector 72 Occ=0.000000D+00 E= 3.729583D-01
# MO Center= -9.8D-02, -4.0D-01, -2.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.406981 2 C s 14 -20.289052 1 C s
# 138 -11.974679 5 O s 45 8.690346 2 C py
# 167 6.772068 6 O s 109 -5.079659 4 Cl s
# 206 4.932482 9 H s 72 -4.666157 3 C s
# 73 -4.465895 3 C px 235 4.284532 12 H s
#
# Vector 73 Occ=0.000000D+00 E= 3.820611D-01
# MO Center= 1.7D-01, 1.1D+00, 5.3D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.198187 3 C s 39 -9.023347 2 C s
# 14 -7.512840 1 C s 46 -4.754424 2 C pz
# 43 3.288309 2 C s 44 -2.827437 2 C px
# 35 2.675226 2 C s 196 2.465811 8 H s
# 109 -2.321095 4 Cl s 45 2.296988 2 C py
#
# Vector 74 Occ=0.000000D+00 E= 3.971699D-01
# MO Center= 5.3D-02, 4.7D-01, -1.0D-02, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.168492 1 C s 138 -5.922860 5 O s
# 39 5.198180 2 C s 72 5.156444 3 C s
# 109 -4.341635 4 Cl s 196 -3.706375 8 H s
# 15 -3.350715 1 C px 68 -3.011807 3 C s
# 46 2.817781 2 C pz 195 -2.499360 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081324D-01
# MO Center= 1.2D-01, 6.8D-01, 4.3D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.001310 1 C s 43 -10.698812 2 C s
# 45 -8.724779 2 C py 196 -5.739098 8 H s
# 73 -5.148624 3 C px 206 -4.937700 9 H s
# 39 4.682949 2 C s 15 -4.640794 1 C px
# 10 4.155686 1 C s 16 4.110157 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.256120D-01
# MO Center= 1.1D-01, 5.9D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.910480 2 C s 109 -7.482670 4 Cl s
# 72 5.420599 3 C s 14 -5.108965 1 C s
# 68 4.364309 3 C s 138 -3.600820 5 O s
# 74 3.276039 3 C py 45 3.114449 2 C py
# 215 -2.782568 10 H s 206 2.093042 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.376652D-01
# MO Center= 1.6D-01, 5.6D-01, 5.6D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.264685 2 C s 68 -6.694566 3 C s
# 43 -5.974138 2 C s 72 4.551062 3 C s
# 10 -4.366103 1 C s 75 -2.944110 3 C pz
# 46 -2.909115 2 C pz 235 -2.873664 12 H s
# 138 2.527561 5 O s 14 -2.344553 1 C s
#
# Vector 78 Occ=0.000000D+00 E= 4.529052D-01
# MO Center= 1.9D-01, 1.0D+00, 7.5D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.491920 1 C s 72 -10.782751 3 C s
# 43 -9.268868 2 C s 109 8.101761 4 Cl s
# 68 -4.884425 3 C s 45 -3.149349 2 C py
# 10 2.765778 1 C s 167 -2.726903 6 O s
# 138 2.705751 5 O s 46 2.472345 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.631435D-01
# MO Center= -1.5D-01, 8.3D-01, -1.2D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.225764 3 C s 68 5.981790 3 C s
# 43 -5.242407 2 C s 39 -4.292177 2 C s
# 138 3.729635 5 O s 235 -3.451724 12 H s
# 109 -2.578472 4 Cl s 64 -1.615627 3 C s
# 185 1.615021 7 H s 108 -1.567634 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.658674D-01
# MO Center= -1.1D-01, 1.2D+00, 8.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.111157 2 C s 72 -8.318336 3 C s
# 68 -3.494923 3 C s 14 -3.140130 1 C s
# 39 -3.127272 2 C s 75 3.069544 3 C pz
# 10 2.618569 1 C s 226 -2.606842 11 H s
# 216 2.556796 10 H s 73 -2.504911 3 C px
#
# Vector 81 Occ=0.000000D+00 E= 4.748475D-01
# MO Center= 2.9D-01, -5.0D-01, -2.3D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.381471 1 C s 43 -13.756937 2 C s
# 10 12.429831 1 C s 167 -7.956302 6 O s
# 39 -5.532689 2 C s 196 -4.413031 8 H s
# 68 -4.291049 3 C s 6 -3.715356 1 C s
# 45 -3.240723 2 C py 195 -2.979163 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.971867D-01
# MO Center= 5.0D-01, 5.7D-01, 4.5D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.880180 2 C s 72 -12.691837 3 C s
# 14 -11.855564 1 C s 68 -6.313032 3 C s
# 109 4.658502 4 Cl s 10 -3.882985 1 C s
# 17 -3.897859 1 C pz 45 3.698063 2 C py
# 226 3.566653 11 H s 73 3.306766 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.086724D-01
# MO Center= 4.4D-01, -3.8D-01, 3.8D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.563411 3 C s 43 -18.619972 2 C s
# 39 5.289258 2 C s 68 -4.717856 3 C s
# 45 -4.548145 2 C py 46 -3.011159 2 C pz
# 14 2.897929 1 C s 42 2.754777 2 C pz
# 11 -2.266965 1 C px 109 -2.263797 4 Cl s
#
# Vector 84 Occ=0.000000D+00 E= 5.216682D-01
# MO Center= 6.2D-01, -1.6D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.788431 2 C s 14 -17.197852 1 C s
# 72 -14.127736 3 C s 10 -12.310923 1 C s
# 68 -6.154902 3 C s 45 5.492573 2 C py
# 39 4.433324 2 C s 74 3.586337 3 C py
# 167 3.562944 6 O s 138 -3.522086 5 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.258080D-01
# MO Center= -4.1D-02, -3.2D-01, 4.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.158164 1 C s 43 -6.434052 2 C s
# 72 6.283920 3 C s 235 4.174669 12 H s
# 14 3.868987 1 C s 138 -3.791660 5 O s
# 225 3.052629 11 H s 45 -2.750473 2 C py
# 109 -2.340028 4 Cl s 93 2.217734 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.389959D-01
# MO Center= 3.6D-01, -3.8D-01, -1.7D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.137187 1 C s 93 4.016558 4 Cl s
# 68 3.886348 3 C s 245 -3.751961 13 H s
# 39 3.282092 2 C s 72 -2.965185 3 C s
# 216 2.940243 10 H s 10 -2.689542 1 C s
# 43 -2.209936 2 C s 185 1.911635 7 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.473133D-01
# MO Center= 2.6D-01, -2.5D-01, -4.9D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.001728 2 C s 72 -12.512224 3 C s
# 14 -11.400381 1 C s 39 7.973217 2 C s
# 45 5.792977 2 C py 109 -3.933502 4 Cl s
# 68 -3.628595 3 C s 138 -2.845199 5 O s
# 15 2.761252 1 C px 74 2.765519 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.542578D-01
# MO Center= 9.1D-02, -3.8D-01, 1.9D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.302879 2 C s 14 -9.834809 1 C s
# 39 -7.772417 2 C s 109 -7.115871 4 Cl s
# 10 6.779660 1 C s 45 4.406884 2 C py
# 138 -4.230205 5 O s 42 3.410139 2 C pz
# 235 2.987687 12 H s 46 -2.901334 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.767046D-01
# MO Center= 6.9D-02, 5.3D-02, 2.9D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.012751 3 C s 68 10.359716 3 C s
# 109 -8.324834 4 Cl s 10 -7.258814 1 C s
# 43 -6.929753 2 C s 225 -4.277589 11 H s
# 215 -4.026437 10 H s 235 3.839863 12 H s
# 45 -3.743485 2 C py 75 -3.481055 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.818003D-01
# MO Center= 5.0D-01, -3.9D-01, -3.9D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.667129 2 C s 72 -8.957418 3 C s
# 39 -6.800447 2 C s 14 -6.658173 1 C s
# 13 4.444420 1 C pz 45 3.374195 2 C py
# 93 3.232472 4 Cl s 15 3.074670 1 C px
# 40 -2.770163 2 C px 195 2.620152 8 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.920401D-01
# MO Center= 4.8D-02, -2.9D-01, 6.0D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.889291 3 C s 43 10.017822 2 C s
# 14 -9.670696 1 C s 68 8.756977 3 C s
# 45 7.794635 2 C py 39 -7.127594 2 C s
# 93 -5.604252 4 Cl s 215 -5.206682 10 H s
# 46 -4.877869 2 C pz 109 -4.094268 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.028052D-01
# MO Center= 5.3D-01, -6.3D-01, 4.3D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.347320 1 C s 10 11.783828 1 C s
# 43 -6.745291 2 C s 39 -4.769902 2 C s
# 72 4.217859 3 C s 185 -4.031482 7 H s
# 225 -3.819775 11 H s 138 -3.569258 5 O s
# 245 -3.250810 13 H s 6 -2.800691 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.185238D-01
# MO Center= 4.6D-02, -4.1D-01, 1.3D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.018323 2 C s 72 -11.594801 3 C s
# 39 10.575793 2 C s 14 -10.514451 1 C s
# 205 -6.274807 9 H s 93 -4.099738 4 Cl s
# 206 -3.960829 9 H s 109 3.831914 4 Cl s
# 10 -3.528343 1 C s 235 -3.201709 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.275762D-01
# MO Center= 3.5D-01, -1.0D-01, -1.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.775635 1 C s 43 -9.844360 2 C s
# 68 6.953966 3 C s 46 6.010450 2 C pz
# 93 5.154940 4 Cl s 72 -4.505475 3 C s
# 17 4.107170 1 C pz 109 -3.733350 4 Cl s
# 42 -3.648620 2 C pz 74 3.181721 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.460344D-01
# MO Center= 3.2D-01, -5.7D-01, -3.4D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.857655 3 C s 43 17.845166 2 C s
# 109 6.223052 4 Cl s 14 -4.484195 1 C s
# 75 3.682674 3 C pz 215 3.687129 10 H s
# 44 3.330163 2 C px 138 -3.125198 5 O s
# 11 -2.942685 1 C px 134 2.638519 5 O s
#
# Vector 96 Occ=0.000000D+00 E= 6.516205D-01
# MO Center= 2.2D-01, 5.8D-02, -2.6D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.005260 1 C s 39 5.703934 2 C s
# 10 4.705709 1 C s 195 -4.527272 8 H s
# 167 -4.485868 6 O s 72 3.459668 3 C s
# 109 -3.180631 4 Cl s 205 -2.779076 9 H s
# 93 2.525699 4 Cl s 68 -2.344108 3 C s
#
# Vector 97 Occ=0.000000D+00 E= 6.742677D-01
# MO Center= 1.9D-01, -4.4D-02, 1.2D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.054804 1 C s 39 13.942249 2 C s
# 43 -12.908335 2 C s 72 -10.802872 3 C s
# 109 8.648532 4 Cl s 93 -4.634548 4 Cl s
# 17 4.263503 1 C pz 74 -3.975278 3 C py
# 44 -3.590599 2 C px 35 -3.259398 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.898145D-01
# MO Center= 3.8D-02, -5.5D-01, -3.8D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.683199 1 C s 167 -9.243939 6 O s
# 68 7.090509 3 C s 138 -6.697198 5 O s
# 43 4.507224 2 C s 6 -4.002146 1 C s
# 40 -3.910925 2 C px 72 3.815513 3 C s
# 245 3.811337 13 H s 45 -3.329985 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.036346D-01
# MO Center= 1.2D-02, -3.7D-01, 7.0D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.055381 3 C s 43 -17.962318 2 C s
# 39 16.504447 2 C s 68 -9.222750 3 C s
# 138 -4.827634 5 O s 109 -4.562929 4 Cl s
# 46 -4.536393 2 C pz 35 -4.406960 2 C s
# 75 -3.937067 3 C pz 14 -3.871777 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 7.277863D-01
# MO Center= -6.8D-02, -7.2D-01, -6.5D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.847800 2 C s 14 -7.728199 1 C s
# 10 6.435128 1 C s 72 -5.498561 3 C s
# 39 -3.259672 2 C s 45 2.759172 2 C py
# 17 -2.661767 1 C pz 46 -2.280967 2 C pz
# 235 -2.266065 12 H s 163 -2.220644 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.473797D-01
# MO Center= -5.9D-03, 9.1D-02, 6.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.479206 2 C s 43 -7.005273 2 C s
# 138 -6.816321 5 O s 14 6.557216 1 C s
# 72 4.356833 3 C s 10 4.332613 1 C s
# 167 -4.060842 6 O s 68 2.978256 3 C s
# 235 2.976368 12 H s 69 -2.470529 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.146937D-01
# MO Center= -3.7D-01, -1.4D-01, 1.2D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -10.501507 2 C s 10 10.136629 1 C s
# 68 6.009820 3 C s 14 5.608067 1 C s
# 72 -4.545223 3 C s 43 -4.496101 2 C s
# 6 -2.905937 1 C s 167 -2.823717 6 O s
# 109 2.131400 4 Cl s 134 2.073600 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.388802D-01
# MO Center= -9.7D-03, 3.8D-01, 4.2D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.386336 3 C s 93 6.784540 4 Cl s
# 43 -6.689332 2 C s 138 4.342975 5 O s
# 68 -3.986406 3 C s 45 -3.713717 2 C py
# 41 -2.752330 2 C py 92 -2.625218 4 Cl s
# 40 2.376834 2 C px 167 -2.375570 6 O s
#
# Vector 104 Occ=0.000000D+00 E= 8.514639D-01
# MO Center= 3.1D-01, -2.2D-01, -2.1D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.077670 2 C s 10 -10.184525 1 C s
# 93 -5.723010 4 Cl s 72 -3.789084 3 C s
# 35 -3.220635 2 C s 68 3.228087 3 C s
# 6 2.472630 1 C s 13 -2.442758 1 C pz
# 43 2.136736 2 C s 92 2.135855 4 Cl s
#
# Vector 105 Occ=0.000000D+00 E= 8.588724D-01
# MO Center= -2.5D-02, 1.2D-01, 2.5D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.961816 3 C s 39 -7.478593 2 C s
# 14 4.296324 1 C s 45 -3.951655 2 C py
# 43 -3.876797 2 C s 64 -3.238676 3 C s
# 41 -3.045931 2 C py 167 -2.963039 6 O s
# 71 -2.348378 3 C pz 206 -2.161785 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.035405D-01
# MO Center= 1.1D-01, -7.1D-01, -3.4D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.739740 1 C s 43 -6.493761 2 C s
# 72 5.642789 3 C s 39 -5.406136 2 C s
# 14 4.132288 1 C s 42 3.805809 2 C pz
# 45 -3.370126 2 C py 6 -3.263656 1 C s
# 167 -3.192491 6 O s 68 -2.941873 3 C s
#
# Vector 107 Occ=0.000000D+00 E= 9.189639D-01
# MO Center= -1.0D-01, -4.3D-01, 1.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.769267 2 C s 68 -6.004984 3 C s
# 138 -5.000678 5 O s 10 -4.648860 1 C s
# 45 3.928434 2 C py 93 3.926533 4 Cl s
# 43 3.311295 2 C s 134 2.806807 5 O s
# 109 -2.645280 4 Cl s 41 2.631203 2 C py
#
# Vector 108 Occ=0.000000D+00 E= 9.357424D-01
# MO Center= 3.1D-01, -5.0D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.726036 2 C s 72 -5.134383 3 C s
# 14 -4.198587 1 C s 40 -2.494021 2 C px
# 93 2.493966 4 Cl s 167 2.478043 6 O s
# 134 -2.368505 5 O s 11 2.047206 1 C px
# 13 1.798957 1 C pz 71 1.710010 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.876766D-01
# MO Center= -2.2D-01, -8.7D-01, -6.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.315701 2 C s 72 6.035811 3 C s
# 109 -4.518130 4 Cl s 42 -3.181967 2 C pz
# 138 -3.078640 5 O s 10 -2.922739 1 C s
# 13 -2.799285 1 C pz 41 2.730843 2 C py
# 167 -2.519274 6 O s 164 -2.357855 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.002029D+00
# MO Center= 3.0D-01, -4.8D-01, -1.4D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.901468 3 C s 10 5.021652 1 C s
# 68 -3.808773 3 C s 12 -3.560273 1 C py
# 43 -3.507293 2 C s 134 -3.452071 5 O s
# 14 2.982556 1 C s 69 2.674887 3 C px
# 167 -2.681049 6 O s 163 -2.276803 6 O s
#
# Vector 111 Occ=0.000000D+00 E= 1.026911D+00
# MO Center= -2.0D-01, -5.1D-01, -6.1D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.852673 2 C s 138 -6.103827 5 O s
# 14 -3.386100 1 C s 167 -3.154199 6 O s
# 40 -3.095634 2 C px 45 2.761610 2 C py
# 109 -2.586345 4 Cl s 46 -2.520900 2 C pz
# 72 2.494659 3 C s 71 -2.054876 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.038814D+00
# MO Center= -4.0D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.696683 2 C s 14 -9.027311 1 C s
# 10 -4.883622 1 C s 39 4.841569 2 C s
# 93 -3.838568 4 Cl s 46 -3.735925 2 C pz
# 163 2.837452 6 O s 134 -2.822756 5 O s
# 40 -2.500308 2 C px 69 2.329842 3 C px
#
# Vector 113 Occ=0.000000D+00 E= 1.077295D+00
# MO Center= 3.7D-01, -4.7D-01, -2.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.125767 2 C s 43 4.717810 2 C s
# 68 -3.692918 3 C s 41 2.845911 2 C py
# 138 -2.806338 5 O s 42 -2.732302 2 C pz
# 10 -2.459309 1 C s 93 2.389899 4 Cl s
# 11 2.347853 1 C px 12 -2.274492 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088376D+00
# MO Center= -4.6D-02, -8.2D-01, -4.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.240705 2 C s 10 3.983142 1 C s
# 138 -3.575152 5 O s 163 3.508262 6 O s
# 72 -3.471163 3 C s 68 -3.314906 3 C s
# 206 -2.846284 9 H s 45 -2.696110 2 C py
# 167 -2.404368 6 O s 93 2.144500 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.099552D+00
# MO Center= 6.5D-02, -8.0D-01, -6.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.745564 2 C s 14 -18.817277 1 C s
# 10 -7.301993 1 C s 138 -7.087955 5 O s
# 167 6.750983 6 O s 39 6.178218 2 C s
# 72 -6.009286 3 C s 45 5.581051 2 C py
# 68 -4.529896 3 C s 134 3.521019 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103018D+00
# MO Center= 2.6D-01, -6.9D-01, -2.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.819617 1 C s 43 -7.803949 2 C s
# 10 3.826634 1 C s 134 3.050073 5 O s
# 46 2.801875 2 C pz 11 -2.014437 1 C px
# 45 -1.926998 2 C py 93 1.763571 4 Cl s
# 71 -1.625801 3 C pz 196 -1.516891 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117223D+00
# MO Center= -6.2D-01, -8.4D-01, 7.2D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.679557 2 C s 138 -7.519044 5 O s
# 14 -7.289136 1 C s 45 3.560058 2 C py
# 10 -3.109308 1 C s 39 2.636208 2 C s
# 109 -2.323428 4 Cl s 134 2.274121 5 O s
# 15 1.961951 1 C px 135 -1.832465 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122162D+00
# MO Center= 7.2D-02, -8.8D-01, -5.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.048017 2 C s 10 -7.029613 1 C s
# 43 5.866213 2 C s 68 -5.021116 3 C s
# 14 -3.156689 1 C s 134 -2.424640 5 O s
# 42 -2.132435 2 C pz 163 2.101962 6 O s
# 64 1.977808 3 C s 72 -1.900168 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149824D+00
# MO Center= 2.7D-01, -8.3D-01, -8.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.354573 2 C s 14 9.688237 1 C s
# 163 8.063468 6 O s 10 -6.613801 1 C s
# 167 -4.220508 6 O s 138 3.072100 5 O s
# 46 2.740717 2 C pz 11 2.639152 1 C px
# 39 2.144687 2 C s 159 -2.033159 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.155964D+00
# MO Center= -1.8D-01, -6.5D-01, 2.0D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.118344 2 C s 39 3.570115 2 C s
# 41 -3.343059 2 C py 68 3.047889 3 C s
# 10 -2.556032 1 C s 71 -2.042671 3 C pz
# 205 -1.968976 9 H s 138 -1.951290 5 O s
# 70 -1.636643 3 C py 163 -1.576491 6 O s
#
# Vector 121 Occ=0.000000D+00 E= 1.177307D+00
# MO Center= -1.3D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.101970 2 C s 72 -9.399677 3 C s
# 10 -8.347718 1 C s 39 6.723981 2 C s
# 14 -5.456611 1 C s 68 -5.034163 3 C s
# 44 3.919137 2 C px 167 3.644531 6 O s
# 46 3.428199 2 C pz 134 -3.364695 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.191080D+00
# MO Center= -1.7D-01, -6.1D-01, -2.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.764389 2 C s 163 -5.970898 6 O s
# 72 -5.372586 3 C s 45 4.620989 2 C py
# 14 -3.683604 1 C s 134 -3.154439 5 O s
# 68 -2.963873 3 C s 167 2.902701 6 O s
# 15 2.877450 1 C px 41 2.790153 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.214788D+00
# MO Center= 2.7D-01, -4.7D-01, 1.5D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.716778 3 C s 14 5.244186 1 C s
# 10 5.094340 1 C s 43 -4.807745 2 C s
# 138 -4.620191 5 O s 68 4.130757 3 C s
# 134 4.030436 5 O s 39 -3.961425 2 C s
# 167 -2.569217 6 O s 109 -2.500290 4 Cl s
#
# Vector 124 Occ=0.000000D+00 E= 1.221033D+00
# MO Center= 3.6D-01, -5.5D-01, -4.9D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.120259 3 C s 72 7.365261 3 C s
# 134 -5.208688 5 O s 43 -4.387737 2 C s
# 40 -4.271437 2 C px 10 3.785164 1 C s
# 71 -2.942220 3 C pz 12 -2.767358 1 C py
# 64 -2.522467 3 C s 163 -2.283265 6 O s
#
# Vector 125 Occ=0.000000D+00 E= 1.226984D+00
# MO Center= 1.9D-01, -4.2D-01, 3.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.072802 1 C s 39 -5.740669 2 C s
# 40 3.611966 2 C px 14 2.649116 1 C s
# 70 2.657362 3 C py 68 2.587062 3 C s
# 41 -2.533931 2 C py 6 -2.519373 1 C s
# 11 -2.518023 1 C px 93 -2.465039 4 Cl s
#
# Vector 126 Occ=0.000000D+00 E= 1.264765D+00
# MO Center= 4.8D-02, -5.9D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.821340 3 C s 43 7.244117 2 C s
# 68 -6.522616 3 C s 134 -3.438743 5 O s
# 42 2.993542 2 C pz 11 -2.590262 1 C px
# 109 2.189916 4 Cl s 225 1.827216 11 H s
# 14 -1.791734 1 C s 64 1.625919 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272950D+00
# MO Center= 3.2D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.527242 2 C s 39 4.634088 2 C s
# 138 -3.401008 5 O s 134 -3.307751 5 O s
# 68 -2.965950 3 C s 40 -2.917694 2 C px
# 14 -2.752643 1 C s 10 2.709051 1 C s
# 93 -2.175420 4 Cl s 64 2.003953 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.310211D+00
# MO Center= 2.8D-01, -3.2D-01, -2.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.731143 1 C s 43 -3.945289 2 C s
# 35 -2.417237 2 C s 70 -2.366432 3 C py
# 46 2.205952 2 C pz 58 -2.133310 2 C dzz
# 72 1.946459 3 C s 13 1.915287 1 C pz
# 42 -1.873659 2 C pz 196 -1.754087 8 H s
#
# Vector 129 Occ=0.000000D+00 E= 1.315945D+00
# MO Center= 3.2D-01, -4.4D-01, -2.9D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.740308 3 C s 43 7.812046 2 C s
# 10 -7.560591 1 C s 14 -5.512879 1 C s
# 64 -4.026295 3 C s 71 -3.914809 3 C pz
# 72 -3.157012 3 C s 13 -2.778120 1 C pz
# 85 -2.748945 3 C dyy 6 2.525781 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321488D+00
# MO Center= 3.8D-01, -4.1D-01, -1.7D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.373497 1 C s 10 6.579134 1 C s
# 72 -5.539423 3 C s 43 -5.074651 2 C s
# 39 -3.984687 2 C s 41 -3.941178 2 C py
# 109 2.951736 4 Cl s 215 2.934762 10 H s
# 13 2.857545 1 C pz 93 2.833616 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.365151D+00
# MO Center= 2.4D-01, -5.2D-01, -5.4D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.488475 2 C s 68 -5.253029 3 C s
# 43 -5.011134 2 C s 134 4.302657 5 O s
# 13 4.066200 1 C pz 42 3.454113 2 C pz
# 163 3.465219 6 O s 71 3.416815 3 C pz
# 167 2.891551 6 O s 12 2.778148 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391250D+00
# MO Center= 1.6D-01, -4.0D-01, -2.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.182602 2 C s 10 -3.980367 1 C s
# 72 -3.724549 3 C s 163 -3.742951 6 O s
# 68 3.399040 3 C s 39 2.637910 2 C s
# 6 2.353734 1 C s 29 2.205480 1 C dzz
# 195 2.196418 8 H s 167 2.107340 6 O s
#
# Vector 133 Occ=0.000000D+00 E= 1.400032D+00
# MO Center= 1.2D-01, -5.4D-01, -2.5D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.475373 1 C s 68 4.700736 3 C s
# 6 -4.134101 1 C s 134 -4.105800 5 O s
# 163 3.373461 6 O s 43 -3.051913 2 C s
# 45 -2.995849 2 C py 14 2.972608 1 C s
# 27 -2.945074 1 C dyy 29 -2.842929 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.411937D+00
# MO Center= 6.7D-03, -7.9D-01, -4.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.172824 1 C s 43 -5.558708 2 C s
# 39 -5.492694 2 C s 68 5.445373 3 C s
# 14 3.369824 1 C s 235 3.125892 12 H s
# 163 -2.995265 6 O s 167 -2.964540 6 O s
# 245 2.955869 13 H s 41 -2.685567 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425094D+00
# MO Center= 1.0D-01, -8.6D-01, -4.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.042987 1 C s 14 8.976256 1 C s
# 72 -5.469746 3 C s 43 -4.217848 2 C s
# 167 -3.134278 6 O s 68 3.080959 3 C s
# 134 -3.085325 5 O s 6 -2.963376 1 C s
# 109 2.884461 4 Cl s 40 -2.541020 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457850D+00
# MO Center= 3.2D-01, -6.8D-01, 1.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.513450 3 C s 10 4.178864 1 C s
# 194 3.432759 8 H s 138 2.910830 5 O s
# 163 2.598242 6 O s 42 2.584699 2 C pz
# 27 -2.481751 1 C dyy 6 -2.330060 1 C s
# 12 -2.313860 1 C py 40 2.212560 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 1.463984D+00
# MO Center= 3.0D-01, -7.3D-01, 9.4D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.085393 2 C s 10 4.701820 1 C s
# 68 -4.431580 3 C s 205 -3.522993 9 H s
# 72 -2.836633 3 C s 206 -2.514092 9 H s
# 11 -2.452353 1 C px 45 -2.401562 2 C py
# 64 2.177280 3 C s 134 -2.099040 5 O s
#
# Vector 138 Occ=0.000000D+00 E= 1.469030D+00
# MO Center= -3.4D-01, -4.7D-01, 3.1D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.101233 3 C s 39 -3.928780 2 C s
# 42 3.867099 2 C pz 235 3.568019 12 H s
# 64 -3.195632 3 C s 134 -2.783278 5 O s
# 138 -2.780392 5 O s 82 -2.728393 3 C dxx
# 6 2.653274 1 C s 35 2.299924 2 C s
#
# Vector 139 Occ=0.000000D+00 E= 1.482972D+00
# MO Center= 3.5D-01, -3.6D-01, -3.7D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.083018 1 C s 72 -5.187506 3 C s
# 39 -4.286000 2 C s 11 3.409950 1 C px
# 46 2.926587 2 C pz 134 2.591978 5 O s
# 41 -2.547310 2 C py 68 -2.557110 3 C s
# 35 2.532331 2 C s 40 2.518711 2 C px
#
# Vector 140 Occ=0.000000D+00 E= 1.525752D+00
# MO Center= 8.5D-01, -1.6D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.712037 3 C s 14 4.754656 1 C s
# 39 -3.525768 2 C s 85 -3.497278 3 C dyy
# 87 -3.258613 3 C dzz 64 -2.923816 3 C s
# 215 -2.862329 10 H s 185 -2.610882 7 H s
# 82 -2.328476 3 C dxx 10 2.311349 1 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.546627D+00
# MO Center= 2.8D-01, -4.1D-01, -2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.105508 3 C s 64 3.939387 3 C s
# 39 -3.894380 2 C s 184 -3.399615 7 H s
# 24 3.360775 1 C dxx 68 -3.181927 3 C s
# 82 3.125330 3 C dxx 14 -2.979187 1 C s
# 43 -2.434158 2 C s 6 2.401525 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.570738D+00
# MO Center= 4.9D-01, -6.2D-01, 2.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.149268 3 C s 14 -6.737342 1 C s
# 39 5.399362 2 C s 45 -3.931511 2 C py
# 205 -3.861078 9 H s 41 -3.831491 2 C py
# 109 -2.935330 4 Cl s 204 -2.929238 9 H s
# 215 -2.773897 10 H s 214 -2.634568 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593806D+00
# MO Center= 1.8D-01, -5.9D-01, 8.0D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.707744 2 C s 10 7.324486 1 C s
# 14 7.346661 1 C s 72 -5.390366 3 C s
# 58 -4.145469 2 C dzz 35 -3.656278 2 C s
# 53 -3.318672 2 C dxx 167 -3.129423 6 O s
# 205 -2.983214 9 H s 195 -2.918603 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609268D+00
# MO Center= 1.1D-01, -5.7D-01, 7.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.857023 3 C s 10 9.601829 1 C s
# 43 -7.128982 2 C s 167 -4.819309 6 O s
# 138 -4.578499 5 O s 6 -4.477095 1 C s
# 24 -3.668280 1 C dxx 27 -2.829384 1 C dyy
# 29 -2.774759 1 C dzz 224 -2.674604 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.619896D+00
# MO Center= 1.5D-02, -3.2D-01, 1.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.986508 2 C s 68 -9.820779 3 C s
# 43 -6.725331 2 C s 72 6.545059 3 C s
# 35 -5.630697 2 C s 56 -4.675130 2 C dyy
# 53 -4.098643 2 C dxx 41 3.797926 2 C py
# 64 3.471660 3 C s 82 3.153375 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640259D+00
# MO Center= 2.4D-01, -6.3D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 23.044213 2 C s 10 -16.304789 1 C s
# 35 -7.477117 2 C s 56 -6.400832 2 C dyy
# 6 5.563571 1 C s 14 5.366826 1 C s
# 58 -5.118054 2 C dzz 68 -4.599079 3 C s
# 27 4.486124 1 C dyy 53 -4.174154 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.695280D+00
# MO Center= -5.9D-02, -4.9D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.651354 1 C s 39 -8.289395 2 C s
# 204 -3.560537 9 H s 57 -3.330585 2 C dyz
# 35 3.308719 2 C s 41 -3.203638 2 C py
# 56 3.109518 2 C dyy 43 2.973947 2 C s
# 24 -2.551447 1 C dxx 42 2.511978 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.800372D+00
# MO Center= 7.3D-02, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.652659 4 Cl s 72 9.332453 3 C s
# 109 -7.313030 4 Cl s 43 -6.073418 2 C s
# 122 -5.148339 4 Cl dyy 119 -5.027121 4 Cl dxx
# 124 -5.023202 4 Cl dzz 68 -4.967605 3 C s
# 10 3.490690 1 C s 64 2.715877 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860603D+00
# MO Center= -4.9D-01, -7.4D-01, -7.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.171761 2 C s 14 -6.051411 1 C s
# 39 5.029023 2 C s 68 -3.553577 3 C s
# 72 -3.286790 3 C s 41 2.588620 2 C py
# 45 1.861639 2 C py 93 1.778341 4 Cl s
# 10 -1.595661 1 C s 57 1.507443 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.914104D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.240040 1 C s 39 -2.354545 2 C s
# 72 -2.195755 3 C s 10 2.178846 1 C s
# 134 -1.616373 5 O s 6 -1.601735 1 C s
# 27 -1.573490 1 C dyy 194 1.555049 8 H s
# 55 -1.159160 2 C dxz 138 1.135040 5 O s
#
# Vector 151 Occ=0.000000D+00 E= 2.006198D+00
# MO Center= -1.9D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.360321 3 C s 43 4.022084 2 C s
# 42 -2.115427 2 C pz 46 1.614833 2 C pz
# 14 1.493356 1 C s 54 -1.367795 2 C dxy
# 224 -1.164642 11 H s 39 -0.989346 2 C s
# 74 0.979582 3 C py 27 0.923732 1 C dyy
#
# Vector 152 Occ=0.000000D+00 E= 2.043066D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.660715 2 C s 10 4.065102 1 C s
# 68 -3.841276 3 C s 72 -3.717436 3 C s
# 55 2.540645 2 C dxz 24 -2.084099 1 C dxx
# 14 -1.987525 1 C s 25 -1.555790 1 C dxy
# 109 1.517653 4 Cl s 6 -1.489416 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 2.121333D+00
# MO Center= -8.3D-01, -7.6D-01, -2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.949318 1 C s 72 3.585049 3 C s
# 134 -2.787015 5 O s 39 -2.771063 2 C s
# 54 -2.358205 2 C dxy 35 2.145957 2 C s
# 204 -1.963479 9 H s 43 1.697549 2 C s
# 135 -1.667279 5 O px 41 -1.650968 2 C py
#
# Vector 154 Occ=0.000000D+00 E= 2.178501D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.280991 6 O s 14 -1.984663 1 C s
# 26 -1.887549 1 C dxz 138 1.896933 5 O s
# 68 -1.718957 3 C s 167 1.597032 6 O s
# 55 -1.545933 2 C dxz 165 1.377646 6 O py
# 10 -1.293576 1 C s 234 1.244119 12 H s
#
# Vector 155 Occ=0.000000D+00 E= 2.231843D+00
# MO Center= 1.7D-01, -1.1D+00, -1.5D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.183427 6 O s 43 -4.754667 2 C s
# 10 -4.437972 1 C s 12 2.275353 1 C py
# 14 2.267962 1 C s 28 -2.175681 1 C dyz
# 134 2.056541 5 O s 165 1.819941 6 O py
# 166 1.801979 6 O pz 164 1.743534 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.273973D+00
# MO Center= -5.8D-01, -2.4D-01, -6.0D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.327793 2 C s 39 4.553621 2 C s
# 134 -4.302878 5 O s 40 -3.670843 2 C px
# 138 -3.633104 5 O s 135 -3.030315 5 O px
# 109 -2.768693 4 Cl s 163 -2.764783 6 O s
# 68 2.558144 3 C s 234 -2.080659 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322097D+00
# MO Center= 6.2D-03, 1.3D+00, 5.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.145669 2 C s 163 2.765741 6 O s
# 244 -2.521356 13 H s 103 -1.897300 4 Cl px
# 100 1.681417 4 Cl px 134 -1.595557 5 O s
# 164 -1.397935 6 O px 72 -1.378622 3 C s
# 10 1.255585 1 C s 106 1.248798 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329340D+00
# MO Center= -1.8D-03, -7.9D-01, -1.2D+00, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.346916 6 O s 244 -6.988918 13 H s
# 164 -3.994864 6 O px 250 -2.878924 13 H px
# 72 2.712187 3 C s 134 -2.563775 5 O s
# 167 -2.194268 6 O s 245 1.944889 13 H s
# 45 -1.593579 2 C py 168 1.550057 6 O px
#
# Vector 159 Occ=0.000000D+00 E= 2.369274D+00
# MO Center= -7.4D-01, -7.7D-02, 6.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.828550 2 C s 234 6.238943 12 H s
# 134 -5.980741 5 O s 72 -5.221506 3 C s
# 136 -3.623144 5 O py 14 -3.534765 1 C s
# 241 -2.441933 12 H py 39 -1.806693 2 C s
# 244 1.789200 13 H s 164 1.479064 6 O px
#
# Vector 160 Occ=0.000000D+00 E= 2.376150D+00
# MO Center= 4.6D-03, 1.4D+00, 6.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.190469 2 C s 39 -4.091102 2 C s
# 14 -2.864125 1 C s 134 2.593633 5 O s
# 72 -2.281220 3 C s 105 -1.933216 4 Cl pz
# 244 -1.754128 13 H s 102 1.633652 4 Cl pz
# 163 1.454234 6 O s 41 -1.317377 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424818D+00
# MO Center= 7.2D-02, 1.7D+00, 9.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.991926 2 C s 39 4.886913 2 C s
# 14 -3.570965 1 C s 68 -2.766910 3 C s
# 10 -2.664877 1 C s 134 -2.050819 5 O s
# 115 1.831025 4 Cl dxz 72 -1.357897 3 C s
# 121 -1.351785 4 Cl dxz 45 1.239290 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.449273D+00
# MO Center= -1.7D-01, 1.1D+00, 6.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.273776 2 C s 134 4.615195 5 O s
# 234 -3.808279 12 H s 68 -3.783692 3 C s
# 136 2.239021 5 O py 35 -2.019061 2 C s
# 10 -1.612977 1 C s 71 1.607625 3 C pz
# 241 1.495503 12 H py 53 -1.484494 2 C dxx
#
# Vector 163 Occ=0.000000D+00 E= 2.460121D+00
# MO Center= -7.1D-02, 9.2D-01, 6.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.361380 2 C s 10 -3.063236 1 C s
# 138 -2.781761 5 O s 35 -2.697291 2 C s
# 56 -2.362551 2 C dyy 68 -2.349337 3 C s
# 72 1.988414 3 C s 58 -1.943731 2 C dzz
# 104 1.851028 4 Cl py 234 -1.781411 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.530389D+00
# MO Center= 9.6D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.666470 2 C s 14 -2.717218 1 C s
# 138 -1.473793 5 O s 114 -1.425586 4 Cl dxy
# 45 1.274009 2 C py 120 1.254472 4 Cl dxy
# 40 -1.199034 2 C px 215 -1.180338 10 H s
# 73 1.128974 3 C px 214 1.002586 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.605189D+00
# MO Center= 9.2D-02, 1.4D+00, 7.9D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.993617 2 C s 138 -2.285903 5 O s
# 10 -1.982231 1 C s 35 -1.945065 2 C s
# 163 1.875494 6 O s 68 -1.851074 3 C s
# 41 1.813936 2 C py 72 1.643021 3 C s
# 56 -1.596815 2 C dyy 123 -1.510542 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638921D+00
# MO Center= 1.6D-01, -7.4D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.898988 1 C s 43 -3.911591 2 C s
# 10 3.210039 1 C s 93 2.278276 4 Cl s
# 167 -2.234489 6 O s 184 2.036608 7 H s
# 11 -1.601089 1 C px 163 1.569208 6 O s
# 45 -1.502253 2 C py 194 -1.475608 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.689274D+00
# MO Center= -2.1D-01, 7.5D-01, 5.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -6.272753 4 Cl s 43 5.880546 2 C s
# 68 4.706577 3 C s 14 -3.256290 1 C s
# 39 -3.130027 2 C s 138 -2.475593 5 O s
# 134 1.922489 5 O s 119 1.727123 4 Cl dxx
# 124 1.705524 4 Cl dzz 92 1.540565 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712660D+00
# MO Center= -5.4D-01, -1.7D-01, -3.7D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.880986 2 C s 72 -9.306965 3 C s
# 14 -8.379749 1 C s 39 -5.190219 2 C s
# 45 3.311874 2 C py 93 2.129661 4 Cl s
# 134 2.023024 5 O s 138 -1.907839 5 O s
# 68 -1.785072 3 C s 15 1.617597 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.773760D+00
# MO Center= 4.7D-01, -4.1D-01, 6.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.289821 3 C s 214 3.073806 10 H s
# 204 -2.930068 9 H s 68 -2.643536 3 C s
# 138 -2.031180 5 O s 109 -2.019067 4 Cl s
# 43 -1.883781 2 C s 163 -1.741382 6 O s
# 41 -1.704514 2 C py 224 1.706427 11 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.806957D+00
# MO Center= 2.5D-01, -8.5D-03, 5.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.582798 11 H s 69 2.536966 3 C px
# 14 -2.304582 1 C s 214 -2.134253 10 H s
# 194 -2.079866 8 H s 71 -1.633336 3 C pz
# 39 1.368787 2 C s 134 -1.287731 5 O s
# 163 -1.251505 6 O s 244 -1.172141 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847787D+00
# MO Center= 8.2D-01, -6.4D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.729215 1 C s 184 3.885831 7 H s
# 68 2.911487 3 C s 43 -2.777993 2 C s
# 11 -2.137579 1 C px 41 -2.094011 2 C py
# 10 -1.830258 1 C s 204 -1.399738 9 H s
# 39 -1.363557 2 C s 183 -1.196761 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.921167D+00
# MO Center= 1.1D-01, -2.9D-01, -3.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.431955 2 C s 194 -2.558326 8 H s
# 72 -2.408349 3 C s 224 -2.404765 11 H s
# 35 -2.100567 2 C s 184 1.811439 7 H s
# 14 -1.729086 1 C s 244 -1.700486 13 H s
# 12 1.601951 1 C py 134 -1.606980 5 O s
#
# Vector 173 Occ=0.000000D+00 E= 3.014460D+00
# MO Center= 2.7D-01, -9.4D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.740309 9 H s 41 3.696502 2 C py
# 14 2.398137 1 C s 134 -2.125044 5 O s
# 214 1.554419 10 H s 56 -1.458208 2 C dyy
# 203 -1.199205 9 H s 35 -1.098809 2 C s
# 57 1.099757 2 C dyz 211 1.039707 9 H py
#
# Vector 174 Occ=0.000000D+00 E= 3.044642D+00
# MO Center= 4.5D-01, -2.9D-01, 1.1D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.843023 2 C s 194 -3.216000 8 H s
# 14 -3.170070 1 C s 10 2.982274 1 C s
# 68 -2.944749 3 C s 72 -2.652988 3 C s
# 214 2.492106 10 H s 163 -2.154322 6 O s
# 184 -2.152031 7 H s 167 2.121496 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.134262D+00
# MO Center= 2.0D-01, -7.8D-01, 2.5D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.551754 1 C s 204 -2.993262 9 H s
# 224 -2.968517 11 H s 167 -2.703449 6 O s
# 41 -2.487929 2 C py 14 2.382822 1 C s
# 68 2.319482 3 C s 72 -2.176448 3 C s
# 138 -2.049740 5 O s 43 1.859459 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190360D+00
# MO Center= 9.8D-02, -3.1D-01, 7.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.589432 5 O s 214 -2.502823 10 H s
# 43 2.362132 2 C s 138 -2.085984 5 O s
# 69 1.661671 3 C px 224 1.435185 11 H s
# 151 -1.324996 5 O dyy 153 -1.178833 5 O dzz
# 148 -1.039962 5 O dxx 10 1.033227 1 C s
#
# Vector 177 Occ=0.000000D+00 E= 3.202049D+00
# MO Center= 4.6D-01, -7.7D-01, -7.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.598402 2 C s 14 5.542100 1 C s
# 163 5.389029 6 O s 39 3.849178 2 C s
# 167 -3.140401 6 O s 68 -2.881900 3 C s
# 10 -2.066316 1 C s 177 -1.688462 6 O dxx
# 194 -1.690383 8 H s 180 -1.553370 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.275468D+00
# MO Center= 4.0D-01, -7.3D-01, -7.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.484044 2 C s 163 -4.979620 6 O s
# 14 -4.600224 1 C s 72 -3.403853 3 C s
# 167 3.079055 6 O s 204 -1.578453 9 H s
# 214 -1.584322 10 H s 177 1.401421 6 O dxx
# 244 1.376628 13 H s 180 1.191403 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.302999D+00
# MO Center= -5.5D-01, -5.2D-01, -2.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.880111 5 O s 138 -5.158410 5 O s
# 43 4.937528 2 C s 163 2.259659 6 O s
# 14 -2.127391 1 C s 151 -2.114619 5 O dyy
# 10 -2.048144 1 C s 153 -2.039380 5 O dzz
# 184 1.986049 7 H s 148 -1.965980 5 O dxx
#
# Vector 180 Occ=0.000000D+00 E= 3.351258D+00
# MO Center= 4.3D-01, 1.6D-02, 5.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.477170 2 C pz 70 2.471745 3 C py
# 10 2.194565 1 C s 134 -2.141169 5 O s
# 66 1.667698 3 C py 41 1.577615 2 C py
# 104 1.578923 4 Cl py 86 -1.495428 3 C dyz
# 163 -1.479458 6 O s 39 1.420234 2 C s
#
# Vector 181 Occ=0.000000D+00 E= 3.368520D+00
# MO Center= 4.0D-01, -2.5D-01, 4.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.531943 6 O s 68 -3.671004 3 C s
# 72 -3.166518 3 C s 10 -2.831838 1 C s
# 214 -2.678440 10 H s 64 2.253769 3 C s
# 224 -2.092386 11 H s 82 2.050650 3 C dxx
# 194 2.029650 8 H s 14 1.917933 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.407063D+00
# MO Center= 4.0D-01, -4.5D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.597860 1 C s 43 -3.030409 2 C s
# 13 2.806966 1 C pz 163 2.658716 6 O s
# 68 -2.449888 3 C s 39 -2.377839 2 C s
# 14 2.200826 1 C s 64 2.157247 3 C s
# 42 2.081883 2 C pz 72 1.826651 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.457287D+00
# MO Center= 4.0D-01, -3.7D-01, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.680942 2 C s 163 -4.870061 6 O s
# 14 -3.726850 1 C s 72 -1.907517 3 C s
# 138 -1.638406 5 O s 184 1.628750 7 H s
# 28 1.314761 1 C dyz 39 -1.229272 2 C s
# 45 1.214781 2 C py 7 -1.190790 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.483835D+00
# MO Center= 1.5D-01, -5.5D-01, 3.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.212594 5 O s 43 -3.270585 2 C s
# 163 2.758112 6 O s 40 2.603694 2 C px
# 14 2.423188 1 C s 39 -1.766900 2 C s
# 135 1.745293 5 O px 36 1.695497 2 C px
# 214 1.654746 10 H s 72 1.597694 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.499177D+00
# MO Center= 3.0D-01, -3.0D-01, 6.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.907862 5 O s 138 -1.397185 5 O s
# 72 1.383710 3 C s 39 -1.333982 2 C s
# 41 1.313871 2 C py 135 1.179474 5 O px
# 184 1.182402 7 H s 163 -1.131935 6 O s
# 204 1.133594 9 H s 86 1.092173 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509324D+00
# MO Center= 4.5D-01, -3.4D-01, 2.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.793335 2 C s 72 -3.795532 3 C s
# 68 2.603578 3 C s 224 -2.587315 11 H s
# 42 -2.037467 2 C pz 65 -1.702936 3 C px
# 25 -1.522945 1 C dxy 10 -1.453252 1 C s
# 11 1.434138 1 C px 69 -1.373100 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.532631D+00
# MO Center= 3.6D-01, -3.2D-01, 4.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.481232 1 C s 204 2.520350 9 H s
# 134 2.340567 5 O s 214 2.257383 10 H s
# 72 -2.236388 3 C s 35 -2.013833 2 C s
# 138 -1.818401 5 O s 83 1.599961 3 C dxy
# 64 -1.558183 3 C s 69 -1.439356 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563879D+00
# MO Center= 4.1D-01, -5.5D-01, -2.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.186447 1 C s 163 3.051149 6 O s
# 39 -2.998000 2 C s 43 -2.416087 2 C s
# 194 2.219770 8 H s 68 2.177321 3 C s
# 13 2.127848 1 C pz 224 2.031315 11 H s
# 71 -2.000750 3 C pz 184 -1.871383 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597506D+00
# MO Center= 5.0D-01, -4.0D-01, -1.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.392119 3 C s 194 2.786529 8 H s
# 12 -2.135372 1 C py 39 2.007395 2 C s
# 8 -1.823627 1 C py 41 1.785307 2 C py
# 68 -1.513875 3 C s 109 -1.497926 4 Cl s
# 184 -1.406184 7 H s 11 1.370915 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.626429D+00
# MO Center= 3.7D-01, -4.8D-01, -1.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -4.382705 2 C s 10 3.993308 1 C s
# 55 2.094511 2 C dxz 163 -1.905204 6 O s
# 35 1.767650 2 C s 42 1.714055 2 C pz
# 28 1.672395 1 C dyz 41 -1.650380 2 C py
# 83 1.465732 3 C dxy 69 -1.422304 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642591D+00
# MO Center= 2.6D-01, -6.8D-01, -2.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.377425 2 C s 10 6.125564 1 C s
# 43 -4.627920 2 C s 14 3.603127 1 C s
# 6 -3.425302 1 C s 68 3.288868 3 C s
# 167 -2.815833 6 O s 194 2.746136 8 H s
# 57 -2.707060 2 C dyz 214 -2.424939 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.671276D+00
# MO Center= 3.2D-01, -7.2D-01, -5.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -2.198961 2 C dxz 14 2.113604 1 C s
# 72 -1.678798 3 C s 40 1.615412 2 C px
# 7 1.605962 1 C px 13 -1.610015 1 C pz
# 42 -1.556510 2 C pz 29 -1.420506 1 C dzz
# 38 -1.218369 2 C pz 58 1.103847 2 C dzz
#
# Vector 193 Occ=0.000000D+00 E= 3.675393D+00
# MO Center= 1.4D-01, -7.3D-01, -1.0D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.335325 5 O s 43 2.251122 2 C s
# 54 -1.793490 2 C dxy 163 -1.786318 6 O s
# 184 1.700803 7 H s 58 1.627165 2 C dzz
# 24 -1.529565 1 C dxx 26 1.523611 1 C dxz
# 68 -1.468647 3 C s 14 -1.358112 1 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.685697D+00
# MO Center= 4.9D-01, -4.1D-01, 3.2D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.912209 3 C s 14 2.048493 1 C s
# 57 -1.606803 2 C dyz 224 -1.436153 11 H s
# 72 -1.425948 3 C s 25 1.288218 1 C dxy
# 71 -1.225686 3 C pz 163 1.177073 6 O s
# 184 1.179477 7 H s 10 -1.083282 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.710081D+00
# MO Center= 1.9D-01, -6.1D-01, 8.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.204946 10 H s 57 2.083063 2 C dyz
# 194 1.843196 8 H s 43 1.830687 2 C s
# 84 -1.701863 3 C dxz 54 -1.658726 2 C dxy
# 224 -1.581647 11 H s 65 -1.447993 3 C px
# 28 1.320617 1 C dyz 14 -1.262553 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.739480D+00
# MO Center= 1.5D-01, -5.4D-01, -5.0D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.760674 9 H s 39 3.729219 2 C s
# 56 -3.707687 2 C dyy 134 -3.651369 5 O s
# 184 2.670377 7 H s 35 -2.504789 2 C s
# 24 -1.974758 1 C dxx 43 1.949217 2 C s
# 40 -1.785183 2 C px 7 -1.563984 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.821869D+00
# MO Center= -1.2D-01, -3.6D-01, -2.7D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.909818 2 C s 58 -1.887271 2 C dzz
# 25 1.381979 1 C dxy 214 1.385791 10 H s
# 35 -1.328591 2 C s 83 1.335071 3 C dxy
# 65 -1.292525 3 C px 40 -1.250671 2 C px
# 224 -1.172571 11 H s 43 1.163283 2 C s
#
# Vector 198 Occ=0.000000D+00 E= 3.860631D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.048192 2 C s 14 4.006799 1 C s
# 39 -2.765171 2 C s 10 2.446413 1 C s
# 72 -1.547407 3 C s 109 1.225173 4 Cl s
# 17 1.170276 1 C pz 248 0.903871 13 H py
# 42 0.898027 2 C pz 194 -0.751570 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.884330D+00
# MO Center= -2.2D-01, -3.3D-01, 1.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.252362 3 C s 72 1.950829 3 C s
# 14 -1.912208 1 C s 43 -1.887585 2 C s
# 39 -1.579462 2 C s 54 1.387255 2 C dxy
# 64 -1.302986 3 C s 28 -1.091572 1 C dyz
# 57 1.067038 2 C dyz 10 -1.002958 1 C s
#
# Vector 200 Occ=0.000000D+00 E= 3.911606D+00
# MO Center= 2.0D-01, -2.8D-01, 3.3D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.858761 2 C s 39 2.593408 2 C s
# 72 -2.272093 3 C s 68 -1.782695 3 C s
# 14 -1.738538 1 C s 134 -1.649207 5 O s
# 205 -0.969027 9 H s 58 -0.915823 2 C dzz
# 69 0.827107 3 C px 163 0.813859 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.953562D+00
# MO Center= 5.7D-01, -2.4D-01, 9.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.730071 2 C s 14 -2.284300 1 C s
# 72 -2.008843 3 C s 39 1.514025 2 C s
# 69 -1.286462 3 C px 138 -1.136976 5 O s
# 41 -1.071279 2 C py 205 -0.999906 9 H s
# 44 0.913016 2 C px 215 0.873801 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.988771D+00
# MO Center= 7.2D-01, -3.2D-01, -4.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.963398 2 C s 72 -2.331963 3 C s
# 39 0.883202 2 C s 163 0.870894 6 O s
# 45 0.830559 2 C py 195 -0.792485 8 H s
# 25 0.780116 1 C dxy 188 0.755268 7 H py
# 191 -0.757217 7 H py 11 -0.703705 1 C px
#
# Vector 203 Occ=0.000000D+00 E= 4.027835D+00
# MO Center= 6.8D-01, -5.2D-01, -3.2D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.139569 2 C s 72 -1.713700 3 C s
# 204 -1.283108 9 H s 41 -1.202913 2 C py
# 205 -0.965889 9 H s 10 0.893022 1 C s
# 12 0.838972 1 C py 69 -0.796388 3 C px
# 163 -0.789177 6 O s 215 0.780372 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.047442D+00
# MO Center= -1.4D-01, -5.6D-01, 2.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.075643 2 C s 72 -3.423969 3 C s
# 134 -2.429983 5 O s 40 -2.091202 2 C px
# 14 -2.006539 1 C s 10 1.981439 1 C s
# 41 -1.600435 2 C py 39 -1.435508 2 C s
# 135 -1.162704 5 O px 204 -1.167522 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.081046D+00
# MO Center= 1.7D-01, -7.5D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.007770 3 C s 43 -2.905973 2 C s
# 39 -1.981733 2 C s 10 1.895084 1 C s
# 42 1.636310 2 C pz 11 -1.422008 1 C px
# 109 -1.149946 4 Cl s 184 1.030080 7 H s
# 163 1.004213 6 O s 224 -0.975634 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.101088D+00
# MO Center= 1.4D-01, -5.4D-01, -3.7D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.647858 1 C s 43 -1.640150 2 C s
# 39 -1.447316 2 C s 68 1.391528 3 C s
# 72 1.295250 3 C s 36 0.929823 2 C px
# 224 -0.920130 11 H s 70 -0.820245 3 C py
# 135 0.780621 5 O px 93 0.757547 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.127068D+00
# MO Center= -4.7D-02, -8.4D-01, -1.1D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.295934 1 C s 10 2.027426 1 C s
# 72 -1.533107 3 C s 184 1.334087 7 H s
# 12 1.156467 1 C py 194 -1.100168 8 H s
# 46 1.037885 2 C pz 68 -0.987097 3 C s
# 204 -0.958778 9 H s 43 -0.892893 2 C s
#
# Vector 208 Occ=0.000000D+00 E= 4.162979D+00
# MO Center= 4.8D-01, -4.1D-01, 4.0D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.786928 3 C s 39 -2.180392 2 C s
# 71 -1.804816 3 C pz 163 -1.612584 6 O s
# 134 1.518511 5 O s 64 -1.347458 3 C s
# 72 -1.330426 3 C s 93 -1.313596 4 Cl s
# 82 -1.122207 3 C dxx 13 -1.057583 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.194636D+00
# MO Center= 3.8D-01, -5.7D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.481184 1 C s 39 -2.868270 2 C s
# 68 2.352694 3 C s 11 -1.796249 1 C px
# 12 -1.567123 1 C py 72 1.492383 3 C s
# 163 -1.432842 6 O s 204 -1.432380 9 H s
# 35 1.376330 2 C s 6 -1.189095 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201199D+00
# MO Center= -1.6D-01, -7.6D-01, -1.1D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.883150 1 C s 43 -2.189663 2 C s
# 235 1.569762 12 H s 42 -1.445886 2 C pz
# 46 1.116075 2 C pz 234 -1.063568 12 H s
# 224 1.025274 11 H s 41 -1.009530 2 C py
# 136 0.988077 5 O py 212 0.902417 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.229954D+00
# MO Center= 4.7D-01, -1.7D-01, 5.9D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.480687 3 C s 68 2.351859 3 C s
# 10 -1.903826 1 C s 14 -1.828082 1 C s
# 39 -1.468504 2 C s 109 -1.243085 4 Cl s
# 163 1.145517 6 O s 204 -1.025745 9 H s
# 40 1.018958 2 C px 134 1.020406 5 O s
#
# Vector 212 Occ=0.000000D+00 E= 4.250612D+00
# MO Center= -1.4D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.250495 3 C s 14 2.077351 1 C s
# 163 1.864758 6 O s 245 -1.847258 13 H s
# 12 1.474452 1 C py 109 1.347470 4 Cl s
# 41 -1.200743 2 C py 235 -1.152856 12 H s
# 13 0.960973 1 C pz 177 -0.953672 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.287644D+00
# MO Center= -7.8D-01, -7.7D-01, -4.8D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.947822 2 C s 134 3.290585 5 O s
# 39 -2.489737 2 C s 14 -2.193887 1 C s
# 72 -1.978044 3 C s 40 1.418377 2 C px
# 204 -1.300331 9 H s 235 -1.210425 12 H s
# 93 -1.090745 4 Cl s 151 -1.085251 5 O dyy
#
# Vector 214 Occ=0.000000D+00 E= 4.297819D+00
# MO Center= 1.3D-01, -7.1D-02, -6.4D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.467396 2 C s 39 4.721890 2 C s
# 41 3.171486 2 C py 35 -2.348289 2 C s
# 72 -2.118600 3 C s 14 -1.951042 1 C s
# 204 1.891675 9 H s 45 1.816852 2 C py
# 68 -1.768653 3 C s 56 -1.739408 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.344049D+00
# MO Center= 1.2D-01, -1.0D+00, -3.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.991334 3 C s 14 -2.157455 1 C s
# 68 1.492901 3 C s 184 1.465398 7 H s
# 42 -1.285152 2 C pz 39 1.188936 2 C s
# 38 1.050479 2 C pz 11 -1.033267 1 C px
# 109 -0.972887 4 Cl s 235 -0.967692 12 H s
#
# Vector 216 Occ=0.000000D+00 E= 4.575799D+00
# MO Center= 1.2D-01, 1.6D+00, 8.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.920306 4 Cl s 92 6.323027 4 Cl s
# 119 -4.452505 4 Cl dxx 124 -4.435259 4 Cl dzz
# 122 -4.399322 4 Cl dyy 109 -3.998426 4 Cl s
# 91 -3.667592 4 Cl s 113 -3.125720 4 Cl dxx
# 116 -3.120094 4 Cl dyy 118 -3.132734 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.607276D+00
# MO Center= 5.3D-01, -3.3D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.479223 4 Cl s 72 -2.893118 3 C s
# 43 -2.102788 2 C s 68 -2.062362 3 C s
# 92 1.656703 4 Cl s 205 1.371641 9 H s
# 124 -1.319925 4 Cl dzz 215 1.264096 10 H s
# 119 -1.251655 4 Cl dxx 41 1.162430 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803409D+00
# MO Center= 6.0D-01, -3.7D-01, 5.3D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.778615 3 C s 14 -2.340035 1 C s
# 43 -1.595452 2 C s 109 -1.577451 4 Cl s
# 38 -1.515157 2 C pz 42 -1.057038 2 C pz
# 67 -0.939195 3 C pz 215 -0.912910 10 H s
# 6 -0.896171 1 C s 9 -0.858054 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.950364D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.052061 2 C s 72 -3.312348 3 C s
# 39 -1.613406 2 C s 14 -1.578748 1 C s
# 205 -1.426469 9 H s 37 1.218232 2 C py
# 68 1.161341 3 C s 206 -1.095481 9 H s
# 109 1.053789 4 Cl s 10 1.017827 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036400D+00
# MO Center= 4.8D-01, -2.6D-01, 4.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.092735 2 C s 10 -0.965888 1 C s
# 65 0.893133 3 C px 184 0.811701 7 H s
# 224 0.764822 11 H s 43 -0.699526 2 C s
# 7 -0.644684 1 C px 68 -0.647287 3 C s
# 229 -0.638893 11 H pz 217 0.630798 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089821D+00
# MO Center= 4.7D-01, -9.9D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.116555 2 C s 14 -1.270976 1 C s
# 72 -1.178412 3 C s 134 -0.921753 5 O s
# 161 -0.833987 6 O py 162 0.777228 6 O pz
# 45 0.773034 2 C py 17 -0.759217 1 C pz
# 163 -0.717401 6 O s 214 0.711699 10 H s
#
# Vector 222 Occ=0.000000D+00 E= 5.133241D+00
# MO Center= 5.4D-01, -9.1D-01, -8.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.160914 2 C s 196 1.131653 8 H s
# 72 1.065296 3 C s 10 -1.010969 1 C s
# 15 0.927323 1 C px 16 -0.900253 1 C py
# 44 -0.899424 2 C px 161 0.860946 6 O py
# 65 -0.854189 3 C px 14 -0.837454 1 C s
#
# Vector 223 Occ=0.000000D+00 E= 5.189601D+00
# MO Center= -1.1D+00, -7.2D-01, -6.3D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.906496 1 C s 68 1.544994 3 C s
# 133 -1.543625 5 O pz 46 1.494987 2 C pz
# 129 1.172852 5 O pz 137 1.165674 5 O pz
# 42 -1.054303 2 C pz 10 -0.810784 1 C s
# 45 0.806561 2 C py 109 -0.787628 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.587157D+00
# MO Center= -1.1D+00, -7.3D-01, 3.8D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.507021 2 C s 131 1.547917 5 O px
# 134 -1.432857 5 O s 35 -1.279253 2 C s
# 53 -1.226600 2 C dxx 72 1.114488 3 C s
# 127 -1.055877 5 O px 36 0.950511 2 C px
# 132 0.902405 5 O py 148 0.834660 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617317D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.029709 1 C s 39 -1.358187 2 C s
# 162 1.267862 6 O pz 161 1.066042 6 O py
# 8 0.912515 1 C py 138 -0.877281 5 O s
# 158 -0.872189 6 O pz 6 -0.801260 1 C s
# 177 0.763993 6 O dxx 57 0.754113 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.991672D+00
# MO Center= -7.3D-01, -1.0D+00, -9.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.686142 2 C s 72 -1.977526 3 C s
# 39 -1.548175 2 C s 132 -1.316068 5 O py
# 160 -1.297738 6 O px 41 -1.199441 2 C py
# 234 1.088802 12 H s 204 -1.046527 9 H s
# 151 -1.034049 5 O dyy 244 -1.002448 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.011504D+00
# MO Center= -6.3D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.059632 2 C s 160 -1.445559 6 O px
# 244 -1.337283 13 H s 234 -1.296169 12 H s
# 132 1.216072 5 O py 56 -0.991341 2 C dyy
# 177 0.978754 6 O dxx 156 0.858203 6 O px
# 14 0.796316 1 C s 151 0.786423 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.918727D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.812460 2 C s 14 -2.005116 1 C s
# 10 -1.302813 1 C s 146 1.294350 5 O dyz
# 172 -1.068316 6 O dxy 72 -0.935740 3 C s
# 173 0.883934 6 O dxz 152 -0.812238 5 O dyz
# 45 0.787559 2 C py 41 0.766660 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.956443D+00
# MO Center= -6.7D-01, -1.2D+00, -9.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.399120 5 O dyz 43 1.194412 2 C s
# 72 -1.127729 3 C s 39 1.119516 2 C s
# 172 1.023894 6 O dxy 152 -0.902213 5 O dyz
# 173 -0.885796 6 O dxz 10 -0.796580 1 C s
# 178 -0.649341 6 O dxy 57 0.564842 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033327D+00
# MO Center= -6.3D-01, -1.2D+00, -9.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.394563 3 C s 144 1.254930 5 O dxz
# 10 -1.210593 1 C s 150 -0.896850 5 O dxz
# 43 -0.657107 2 C s 55 -0.626968 2 C dxz
# 172 -0.586246 6 O dxy 176 0.585852 6 O dzz
# 134 -0.576202 5 O s 174 -0.571405 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.055654D+00
# MO Center= -4.8D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.157040 1 C s 134 -1.037329 5 O s
# 144 -1.032450 5 O dxz 14 0.991604 1 C s
# 42 -0.798765 2 C pz 150 0.732926 5 O dxz
# 176 0.665901 6 O dzz 174 -0.657598 6 O dyy
# 72 -0.563635 3 C s 175 -0.516248 6 O dyz
#
# Vector 232 Occ=0.000000D+00 E= 7.127576D+00
# MO Center= -1.1D+00, -9.0D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.850624 2 C s 134 1.608835 5 O s
# 143 -1.443144 5 O dxy 43 -1.291031 2 C s
# 234 -1.222563 12 H s 136 1.146524 5 O py
# 149 1.104626 5 O dxy 10 -1.015540 1 C s
# 35 -0.928810 2 C s 54 0.863040 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.173978D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.943142 6 O s 14 -1.648739 1 C s
# 43 1.438693 2 C s 173 1.176689 6 O dxz
# 144 1.121242 5 O dxz 244 -0.996820 13 H s
# 179 -0.904704 6 O dxz 164 -0.887128 6 O px
# 175 -0.890901 6 O dyz 150 -0.870340 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.271797D+00
# MO Center= 1.4D-01, -1.6D+00, -2.0D+00, r^2= 7.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.398334 6 O s 43 -2.033280 2 C s
# 175 -1.543578 6 O dyz 181 1.423714 6 O dyz
# 6 -1.296471 1 C s 244 -1.212297 13 H s
# 14 1.135477 1 C s 166 1.114725 6 O pz
# 165 1.070386 6 O py 134 1.019357 5 O s
#
# Vector 235 Occ=0.000000D+00 E= 7.299515D+00
# MO Center= -1.2D+00, -8.6D-01, -2.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.405761 5 O s 43 -2.164191 2 C s
# 135 1.422759 5 O px 40 1.326629 2 C px
# 234 -1.307512 12 H s 35 -1.230802 2 C s
# 153 -1.107461 5 O dzz 143 1.056277 5 O dxy
# 138 1.030586 5 O s 68 -0.960934 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487471D+00
# MO Center= -1.2D+00, -9.0D-01, -3.2D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.453663 2 C s 234 -1.742729 12 H s
# 138 -1.731354 5 O s 135 -1.444475 5 O px
# 39 1.376511 2 C s 136 1.305031 5 O py
# 40 -1.120750 2 C px 151 1.081679 5 O dyy
# 109 -0.990672 4 Cl s 145 -0.992461 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.496499D+00
# MO Center= -6.3D-02, -1.5D+00, -1.7D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.260911 2 C s 244 1.910308 13 H s
# 164 1.611085 6 O px 72 -1.414762 3 C s
# 14 -1.334348 1 C s 171 1.041198 6 O dxx
# 177 -1.036017 6 O dxx 10 -0.973001 1 C s
# 45 0.950378 2 C py 250 0.947000 13 H px
#
# Vector 238 Occ=0.000000D+00 E= 8.757201D+00
# MO Center= 4.8D-01, 6.8D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.088073 3 C s 64 6.005551 3 C s
# 76 -3.130862 3 C dxx 79 -3.124194 3 C dyy
# 81 -3.118563 3 C dzz 82 -2.754846 3 C dxx
# 87 -2.738062 3 C dzz 85 -2.686923 3 C dyy
# 10 -2.082553 1 C s 72 1.929806 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.840205D+00
# MO Center= 3.6D-01, -7.0D-01, -4.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.757267 1 C s 39 -7.308133 2 C s
# 6 3.883305 1 C s 35 -3.357499 2 C s
# 68 2.943153 3 C s 27 -2.399441 1 C dyy
# 18 -2.342063 1 C dxx 21 -2.350340 1 C dyy
# 24 -2.333782 1 C dxx 29 -2.322476 1 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.843519D+00
# MO Center= 2.6D-01, -7.5D-01, -3.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.144157 2 C s 10 4.599503 1 C s
# 43 -4.157401 2 C s 6 4.125241 1 C s
# 14 4.069855 1 C s 35 4.069141 2 C s
# 56 -2.635024 2 C dyy 58 -2.500550 2 C dzz
# 47 -2.480214 2 C dxx 52 -2.484264 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434134D+01
# MO Center= 8.7D-02, 1.9D+00, 9.2D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.353116 4 Cl s 92 4.869519 4 Cl s
# 90 -3.142705 4 Cl s 113 -2.636912 4 Cl dxx
# 116 -2.644257 4 Cl dyy 118 -2.636574 4 Cl dzz
# 119 -2.111187 4 Cl dxx 124 -2.111888 4 Cl dzz
# 122 -2.077949 4 Cl dyy 109 -1.637108 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776704D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.702909 6 O s 163 6.195433 6 O s
# 43 -5.160667 2 C s 14 4.973532 1 C s
# 174 -3.306690 6 O dyy 176 -3.304631 6 O dzz
# 171 -3.286861 6 O dxx 167 -3.115437 6 O s
# 182 -2.719435 6 O dzz 180 -2.705303 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781839D+01
# MO Center= -1.4D+00, -7.7D-01, 1.1D-02, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.624064 5 O s 134 6.567109 5 O s
# 43 5.863116 2 C s 138 -3.908015 5 O s
# 142 -3.303674 5 O dxx 147 -3.313081 5 O dzz
# 145 -3.296370 5 O dyy 14 -3.046408 1 C s
# 148 -2.795725 5 O dxx 153 -2.775304 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602180D+01
# MO Center= 8.8D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.227756 4 Cl px 94 3.202590 4 Cl px
# 100 -2.306905 4 Cl px 103 1.267483 4 Cl px
# 99 -1.163719 4 Cl pz 96 -1.154644 4 Cl pz
# 102 0.831863 4 Cl pz 106 -0.618274 4 Cl px
# 105 -0.458401 4 Cl pz 98 0.449827 4 Cl py
#
# Vector 245 Occ=0.000000D+00 E= 2.615220D+01
# MO Center= 8.8D-02, 1.9D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.446502 2 C s 99 -3.262522 4 Cl pz
# 96 -3.240882 4 Cl pz 102 2.353747 4 Cl pz
# 72 -2.040302 3 C s 39 -1.875700 2 C s
# 14 -1.818106 1 C s 105 -1.329285 4 Cl pz
# 97 -1.123345 4 Cl px 94 -1.115963 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717962D+01
# MO Center= 9.6D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.524360 4 Cl py 98 3.514264 4 Cl py
# 101 -2.754448 4 Cl py 104 2.020166 4 Cl py
# 39 1.767798 2 C s 68 1.743726 3 C s
# 93 -1.147791 4 Cl s 70 0.903332 3 C py
# 92 0.783554 4 Cl s 134 -0.710321 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504668D+01
# MO Center= 4.2D-01, -2.6D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.701808 3 C s 64 5.183717 3 C s
# 39 4.405631 2 C s 60 -4.223593 3 C s
# 43 -3.507715 2 C s 14 3.024564 1 C s
# 85 -2.874785 3 C dyy 87 -2.720810 3 C dzz
# 82 -2.705598 3 C dxx 79 -2.611285 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550716D+01
# MO Center= 5.0D-01, -6.4D-01, -7.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.331399 1 C s 39 6.810901 2 C s
# 6 4.689308 1 C s 2 -3.865108 1 C s
# 68 -3.619746 3 C s 14 3.531289 1 C s
# 43 -3.075186 2 C s 24 -2.670228 1 C dxx
# 29 -2.667371 1 C dzz 27 -2.487522 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587669D+01
# MO Center= 1.9D-01, -7.2D-01, -1.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.638956 2 C s 10 -7.065092 1 C s
# 68 -3.881006 3 C s 31 -3.747652 2 C s
# 35 3.762219 2 C s 56 -3.019308 2 C dyy
# 53 -2.888023 2 C dxx 58 -2.833012 2 C dzz
# 2 2.429710 1 C s 50 -2.323254 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.730960D+01
# MO Center= 8.3D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.933980 6 O s 159 5.143786 6 O s
# 14 4.801304 1 C s 43 -4.472099 2 C s
# 155 -4.178866 6 O s 167 -3.247391 6 O s
# 154 2.606817 6 O s 180 -2.373524 6 O dyy
# 182 -2.381790 6 O dzz 177 -2.354769 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771732D+01
# MO Center= -1.3D+00, -8.3D-01, -1.3D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.489465 2 C s 134 6.474942 5 O s
# 130 5.106067 5 O s 14 -4.389963 1 C s
# 138 -4.258773 5 O s 126 -4.211020 5 O s
# 125 2.613825 5 O s 148 -2.508292 5 O dxx
# 151 -2.464883 5 O dyy 153 -2.470589 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211144D+02
# MO Center= 8.7D-02, 1.9D+00, 9.2D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979113 4 Cl s 90 -1.766595 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201070 4 Cl s
# 92 1.088644 4 Cl s 91 0.776469 4 Cl s
# 113 -0.623604 4 Cl dxx 116 -0.625004 4 Cl dyy
# 118 -0.623528 4 Cl dzz 119 -0.469048 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.03743013 y = 0.10974380 z = 0.04807145
#
# moments of inertia (a.u.)
# ------------------
# 1222.127318363505 -46.327699213355 19.963836481304
# -46.327699213355 722.060584524410 -446.118307768168
# 19.963836481304 -446.118307768168 868.526383892686
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.214537 0.490041 0.490041 -0.765544
# 1 0 1 0 0.133259 -0.311012 -0.311012 0.755284
# 1 0 0 1 0.590753 -0.344890 -0.344890 1.280533
#
# 2 2 0 0 -31.918111 -70.120663 -70.120663 108.323214
# 2 1 1 0 -1.147085 -11.452501 -11.452501 21.757916
# 2 1 0 1 2.917991 5.422813 5.422813 -7.927635
# 2 0 2 0 -36.672157 -192.868305 -192.868305 349.064453
# 2 0 1 1 -3.908902 -114.313158 -114.313158 224.717414
# 2 0 0 2 -34.594006 -164.277643 -164.277643 293.961281
#
# Line search:
# step= 1.00 grad=-2.6D-06 hess= 6.9D-07 energy= -729.302484 mode=accept
# new step= 1.00 predicted energy= -729.302484
#
# --------
# Step 10
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.66123037 -0.65613878 -1.15673732
# 2 C 6.0000 -0.03377950 -0.82578963 0.19170589
# 3 C 6.0000 0.46800753 0.10386942 1.28275600
# 4 Cl 17.0000 0.08718531 1.85377143 0.92481965
# 5 O 8.0000 -1.44961430 -0.75135114 0.03351541
# 6 O 8.0000 0.20822084 -1.62800404 -2.08471186
# 7 H 1.0000 1.73566329 -0.80611634 -1.04591154
# 8 H 1.0000 0.49832035 0.35743353 -1.53693750
# 9 H 1.0000 0.15607298 -1.84394620 0.54164285
# 10 H 1.0000 1.54616102 0.04230853 1.39875438
# 11 H 1.0000 -0.02004990 -0.11143482 2.22721438
# 12 H 1.0000 -1.68983501 0.17714541 -0.07479074
# 13 H 1.0000 -0.75519418 -1.62662996 -2.05105289
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.5174597834
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.7655438973 0.7552838852 1.2805327790
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 3911.9
# Time prior to 1st pass: 3911.9
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024839837 -1.04D+03 2.52D-06 1.88D-08 3946.0
# d= 0,ls=0.0,diis 2 -729.3024839846 -8.66D-10 4.16D-06 4.47D-08 3979.5
#
#
# Total DFT energy = -729.302483984614
# One electron energy = -1616.310685738935
# Coulomb energy = 641.867852532379
# Exchange-Corr. energy = -64.377110561447
# Nuclear repulsion energy = 309.517459783389
#
# Numeric. integr. density = 57.999968844580
#
# Total iterative time = 67.6s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015596D+02
# MO Center= 8.7D-02, 1.9D+00, 9.2D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915304D+01
# MO Center= -1.4D+00, -7.5D-01, 3.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037240 5 O s 43 0.034767 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913399D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.037965 2 C s 163 0.034513 6 O s
# 14 0.034233 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025317D+01
# MO Center= 3.9D-01, -4.4D-02, 1.1D+00, r^2= 3.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.518335 3 C s 60 0.415679 3 C s
# 30 0.225397 2 C s 31 0.180671 2 C s
# 68 0.058160 3 C s 39 0.036940 2 C s
# 64 0.028900 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025284D+01
# MO Center= 4.6D-02, -6.8D-01, 3.7D-01, r^2= 3.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.518442 2 C s 31 0.415389 2 C s
# 59 -0.225429 3 C s 60 -0.180672 3 C s
# 39 0.081074 2 C s 68 -0.037158 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023043D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453001 1 C s
# 10 0.071416 1 C s 6 0.028626 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473693D+00
# MO Center= 8.7D-02, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500755 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.237927D+00
# MO Center= 8.7D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.183374 4 Cl py 98 0.319998 4 Cl py
# 94 -0.257921 4 Cl px 96 -0.233605 4 Cl pz
# 97 -0.069743 4 Cl px 99 -0.063166 4 Cl pz
# 101 0.050826 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228684D+00
# MO Center= 8.7D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.891944 4 Cl px 96 0.778413 4 Cl pz
# 95 0.348078 4 Cl py 97 0.241112 4 Cl px
# 99 0.210424 4 Cl pz 98 0.094096 4 Cl py
# 100 0.037688 4 Cl px 102 0.032882 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228254D+00
# MO Center= 8.7D-02, 1.9D+00, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.928513 4 Cl pz 94 -0.812727 4 Cl px
# 99 0.250995 4 Cl pz 97 -0.219695 4 Cl px
# 102 0.039195 4 Cl pz 100 -0.034311 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057416D+00
# MO Center= -9.3D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.448321 5 O s 134 0.296590 5 O s
# 159 0.203726 6 O s 35 0.159322 2 C s
# 126 -0.151852 5 O s 163 0.132308 6 O s
# 125 -0.098512 5 O s 6 0.092586 1 C s
# 233 0.079560 12 H s 155 -0.069290 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026207D+00
# MO Center= -1.4D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469209 6 O s 163 0.301997 6 O s
# 130 -0.233065 5 O s 155 -0.157772 6 O s
# 134 -0.155521 5 O s 6 0.123979 1 C s
# 154 -0.102301 6 O s 43 -0.100945 2 C s
# 243 0.083055 13 H s 126 0.078535 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.722391D-01
# MO Center= 1.9D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.556067 4 Cl s 91 -0.311488 4 Cl s
# 64 0.270474 3 C s 93 0.211232 4 Cl s
# 90 -0.172652 4 Cl s 130 -0.101720 5 O s
# 60 -0.094917 3 C s 109 0.095292 4 Cl s
# 35 0.087644 2 C s 89 0.084563 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754668D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.343534 4 Cl s 35 -0.306430 2 C s
# 6 -0.210475 1 C s 91 -0.191124 4 Cl s
# 64 -0.168487 3 C s 43 0.145672 2 C s
# 93 0.143981 4 Cl s 130 0.136063 5 O s
# 159 0.111044 6 O s 31 0.108396 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.937313D-01
# MO Center= 4.4D-01, -2.6D-01, -8.1D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318655 1 C s 64 -0.291309 3 C s
# 92 0.231922 4 Cl s 91 -0.130314 4 Cl s
# 159 -0.127878 6 O s 93 0.121277 4 Cl s
# 68 -0.112913 3 C s 2 -0.110148 1 C s
# 38 -0.109734 2 C pz 60 0.099749 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.280369D-01
# MO Center= -1.6D-01, -5.1D-01, 2.0D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252385 2 C s 64 -0.207153 3 C s
# 43 -0.180656 2 C s 6 -0.167801 1 C s
# 92 0.158398 4 Cl s 131 0.140928 5 O px
# 132 -0.127956 5 O py 234 -0.101867 12 H s
# 93 0.099030 4 Cl s 127 0.095761 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.410509D-01
# MO Center= -2.6D-02, -8.7D-01, -7.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.207306 6 O px 156 0.143363 6 O px
# 43 0.137011 2 C s 164 0.133950 6 O px
# 244 -0.130031 13 H s 132 -0.120790 5 O py
# 8 -0.114710 1 C py 9 -0.113336 1 C pz
# 37 -0.111890 2 C py 67 0.107204 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.105638D-01
# MO Center= -1.3D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.170631 5 O px 36 0.158148 2 C px
# 135 -0.131241 5 O px 127 -0.115909 5 O px
# 132 0.113080 5 O py 8 -0.109679 1 C py
# 234 0.109951 12 H s 32 0.108116 2 C px
# 194 -0.106818 8 H s 204 0.098972 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.016469D-01
# MO Center= 1.4D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.203773 3 C px 214 0.162143 10 H s
# 61 0.144715 3 C px 38 -0.125491 2 C pz
# 69 0.124161 3 C px 14 -0.122762 1 C s
# 134 0.121184 5 O s 213 0.120314 10 H s
# 132 -0.116888 5 O py 37 -0.113918 2 C py
#
# Vector 20 Occ=2.000000D+00 E=-4.627564D-01
# MO Center= 2.2D-01, -4.2D-01, -4.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.150194 1 C py 104 0.150424 4 Cl py
# 160 -0.135345 6 O px 162 -0.119324 6 O pz
# 7 0.116114 1 C px 194 0.105687 8 H s
# 4 0.103803 1 C py 67 0.098035 3 C pz
# 95 -0.097541 4 Cl py 38 0.096079 2 C pz
#
# Vector 21 Occ=2.000000D+00 E=-4.594759D-01
# MO Center= 1.5D-01, -3.7D-01, 2.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.166330 3 C pz 224 0.153788 11 H s
# 65 -0.118147 3 C px 162 0.117213 6 O pz
# 63 0.115752 3 C pz 223 0.116042 11 H s
# 71 0.115040 3 C pz 7 -0.111580 1 C px
# 166 0.097987 6 O pz 38 -0.096737 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.360056D-01
# MO Center= 5.4D-01, -1.9D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.223202 4 Cl py 161 0.171008 6 O py
# 7 -0.156275 1 C px 184 -0.147882 7 H s
# 95 -0.145728 4 Cl py 66 -0.134686 3 C py
# 165 0.134924 6 O py 9 -0.133624 1 C pz
# 93 0.126309 4 Cl s 157 0.116065 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042512D-01
# MO Center= -1.7D-01, -1.2D-01, 2.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.270809 4 Cl py 131 0.191160 5 O px
# 95 -0.175818 4 Cl py 135 0.156908 5 O px
# 101 0.131271 4 Cl py 127 0.129987 5 O px
# 107 0.126873 4 Cl py 93 0.116807 4 Cl s
# 161 -0.113832 6 O py 66 -0.105400 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.670240D-01
# MO Center= -3.1D-01, -6.7D-01, -1.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.259915 2 C s 72 -0.203811 3 C s
# 132 0.188204 5 O py 162 -0.161721 6 O pz
# 204 0.162505 9 H s 37 -0.160118 2 C py
# 136 0.151425 5 O py 134 -0.148886 5 O s
# 166 -0.143455 6 O pz 128 0.132265 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.540445D-01
# MO Center= -1.3D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.184703 6 O px 163 -0.185155 6 O s
# 133 0.173061 5 O pz 162 0.158934 6 O pz
# 137 0.157745 5 O pz 164 -0.141455 6 O px
# 166 0.136370 6 O pz 159 -0.131046 6 O s
# 156 -0.129918 6 O px 132 0.127784 5 O py
#
# Vector 26 Occ=2.000000D+00 E=-3.281142D-01
# MO Center= -4.1D-02, 1.2D+00, 6.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.406123 2 C s 105 0.406711 4 Cl pz
# 108 0.282671 4 Cl pz 96 -0.253258 4 Cl pz
# 103 0.227089 4 Cl px 102 0.191737 4 Cl pz
# 72 -0.181710 3 C s 106 0.159754 4 Cl px
# 104 0.155855 4 Cl py 14 -0.142960 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.211080D-01
# MO Center= 1.1D-01, 1.3D+00, 6.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.419458 4 Cl px 106 0.290270 4 Cl px
# 105 -0.282244 4 Cl pz 94 -0.260512 4 Cl px
# 100 0.197563 4 Cl px 108 -0.197582 4 Cl pz
# 96 0.175778 4 Cl pz 102 -0.133525 4 Cl pz
# 196 0.114519 8 H s 43 -0.102543 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.146786D-01
# MO Center= -4.9D-01, -4.3D-01, -2.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.302256 5 O pz 137 0.292242 5 O pz
# 103 -0.208540 4 Cl px 129 0.209149 5 O pz
# 72 0.199110 3 C s 43 -0.161943 2 C s
# 161 -0.157202 6 O py 106 -0.147235 4 Cl px
# 165 -0.136142 6 O py 94 0.128942 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.805907D-01
# MO Center= 6.1D-02, -9.5D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.280922 2 C s 162 0.249778 6 O pz
# 166 0.245088 6 O pz 161 -0.224186 6 O py
# 165 -0.209800 6 O py 14 -0.204284 1 C s
# 158 0.172972 6 O pz 105 0.160286 4 Cl pz
# 157 -0.154453 6 O py 137 -0.142837 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.858851D-02
# MO Center= 2.2D-01, 6.9D-01, 9.6D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.767818 3 C s 109 -2.209103 4 Cl s
# 43 -1.193888 2 C s 74 1.106383 3 C py
# 111 0.881174 4 Cl py 216 -0.776418 10 H s
# 196 0.622288 8 H s 68 0.556944 3 C s
# 45 -0.526717 2 C py 226 -0.480105 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.583074D-02
# MO Center= 3.0D-01, -2.1D-01, 7.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.309857 1 C s 72 3.209293 3 C s
# 43 -1.506780 2 C s 226 -1.194018 11 H s
# 206 -0.945994 9 H s 216 -0.931316 10 H s
# 45 -0.795579 2 C py 196 -0.699921 8 H s
# 186 -0.543051 7 H s 236 -0.490066 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 6.997402D-03
# MO Center= -4.0D-01, -2.3D-02, -5.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.586579 10 H s 72 1.270859 3 C s
# 109 -1.112782 4 Cl s 73 -1.040897 3 C px
# 246 -0.991283 13 H s 46 -0.949965 2 C pz
# 236 -0.873032 12 H s 111 0.631969 4 Cl py
# 186 0.601820 7 H s 196 -0.575145 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.150613D-02
# MO Center= 4.5D-01, -5.2D-01, 4.8D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.873962 1 C s 226 2.610367 11 H s
# 43 -2.388273 2 C s 186 -1.848261 7 H s
# 72 -1.368855 3 C s 73 1.106022 3 C px
# 45 -1.066158 2 C py 206 -1.031455 9 H s
# 216 -0.856198 10 H s 236 0.803730 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.342323D-02
# MO Center= 4.1D-01, -1.3D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.907994 9 H s 45 2.297089 2 C py
# 43 -2.020504 2 C s 216 -1.290925 10 H s
# 196 -0.976346 8 H s 186 -0.967168 7 H s
# 205 0.765581 9 H s 14 0.751437 1 C s
# 73 0.705603 3 C px 44 -0.599474 2 C px
#
# Vector 35 Occ=0.000000D+00 E= 3.521727D-02
# MO Center= 2.5D-01, 5.3D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.473918 1 C s 43 -7.936563 2 C s
# 196 -4.080575 8 H s 226 -3.409025 11 H s
# 216 2.975237 10 H s 45 -1.957637 2 C py
# 72 1.949659 3 C s 73 -1.842415 3 C px
# 236 1.612831 12 H s 15 -1.371861 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.780986D-02
# MO Center= 6.5D-01, -3.5D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.293139 2 C s 72 -11.594178 3 C s
# 216 3.253058 10 H s 186 -2.877121 7 H s
# 75 2.618322 3 C pz 45 2.155908 2 C py
# 246 1.724886 13 H s 15 1.587539 1 C px
# 109 1.332865 4 Cl s 236 -1.257403 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.774972D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.984059 9 H s 186 3.897936 7 H s
# 196 -3.448473 8 H s 43 3.335032 2 C s
# 226 3.204714 11 H s 45 -2.773845 2 C py
# 14 -2.367475 1 C s 75 -1.570485 3 C pz
# 16 1.425852 1 C py 17 -1.366155 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.363839D-02
# MO Center= 5.2D-01, -3.2D-01, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.221376 3 C s 43 -8.727435 2 C s
# 44 -2.723720 2 C px 75 -2.507114 3 C pz
# 186 -2.370023 7 H s 15 2.071571 1 C px
# 109 -1.890713 4 Cl s 45 -1.865957 2 C py
# 196 1.729866 8 H s 73 -1.476063 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.095431D-02
# MO Center= 2.0D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.709769 3 C s 109 -4.426632 4 Cl s
# 43 -3.135366 2 C s 111 2.405677 4 Cl py
# 74 2.260534 3 C py 73 -1.450107 3 C px
# 226 -1.425752 11 H s 44 1.350445 2 C px
# 196 -1.322150 8 H s 206 1.202364 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.049414D-02
# MO Center= 2.5D-01, -3.2D-01, 4.1D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.793743 2 C s 14 -8.759622 1 C s
# 72 -7.102946 3 C s 45 5.224607 2 C py
# 206 3.549560 9 H s 75 2.679499 3 C pz
# 17 -2.580605 1 C pz 138 -2.590228 5 O s
# 73 2.236979 3 C px 15 2.028032 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.033541D-02
# MO Center= -1.2D-01, 3.4D-01, -1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.751225 1 C s 43 -4.777043 2 C s
# 15 -3.603114 1 C px 17 3.382943 1 C pz
# 46 2.450860 2 C pz 167 -2.361120 6 O s
# 206 -1.935232 9 H s 72 -1.889079 3 C s
# 138 -1.652546 5 O s 45 -1.608231 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 9.551365D-02
# MO Center= -1.4D-01, -4.4D-01, -5.6D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.716806 2 C s 14 -8.966261 1 C s
# 72 -8.226629 3 C s 75 4.306313 3 C pz
# 16 2.851799 1 C py 167 2.401861 6 O s
# 186 2.346378 7 H s 216 -2.291407 10 H s
# 44 2.069066 2 C px 246 2.043245 13 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.001198D-01
# MO Center= 2.9D-01, -3.2D-01, 4.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.407974 7 H s 206 -4.326384 9 H s
# 14 4.236794 1 C s 43 3.773668 2 C s
# 216 -3.031951 10 H s 72 -2.796064 3 C s
# 75 2.571020 3 C pz 109 2.576525 4 Cl s
# 15 -2.294289 1 C px 17 2.257055 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089298D-01
# MO Center= 9.2D-01, -2.7D-01, 7.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.935395 3 C s 43 4.682079 2 C s
# 206 -3.449976 9 H s 45 -3.202631 2 C py
# 186 -2.926722 7 H s 15 2.695409 1 C px
# 14 -2.185554 1 C s 226 -2.153380 11 H s
# 216 -2.092486 10 H s 73 1.566132 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.120919D-01
# MO Center= -6.9D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -8.025198 3 C s 43 7.507712 2 C s
# 44 2.892090 2 C px 236 2.727500 12 H s
# 14 -2.493708 1 C s 110 1.828678 4 Cl px
# 206 -1.683953 9 H s 112 1.603863 4 Cl pz
# 109 1.248665 4 Cl s 73 -0.867829 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164202D-01
# MO Center= 7.6D-01, 1.8D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.788229 3 C s 43 -7.192725 2 C s
# 14 3.628530 1 C s 16 -3.556267 1 C py
# 216 -2.951554 10 H s 196 2.917814 8 H s
# 109 -2.726755 4 Cl s 186 -2.688982 7 H s
# 236 1.748260 12 H s 206 -1.642030 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.197034D-01
# MO Center= 3.1D-02, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.828004 2 C s 72 -17.643099 3 C s
# 46 9.584579 2 C pz 45 7.216855 2 C py
# 74 5.431918 3 C py 73 5.148622 3 C px
# 216 -3.923501 10 H s 14 -3.598743 1 C s
# 109 -2.402807 4 Cl s 186 2.315483 7 H s
#
# Vector 48 Occ=0.000000D+00 E= 1.262505D-01
# MO Center= 1.0D+00, -3.9D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.210280 3 C s 73 -5.547492 3 C px
# 226 -5.544406 11 H s 14 -5.230359 1 C s
# 216 4.922171 10 H s 186 4.252126 7 H s
# 45 -4.215494 2 C py 206 -3.760038 9 H s
# 43 3.246245 2 C s 44 3.026806 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.281813D-01
# MO Center= 1.8D-01, 1.3D-01, 2.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 -4.588692 8 H s 206 4.601502 9 H s
# 45 4.327275 2 C py 46 -4.300883 2 C pz
# 226 -3.652485 11 H s 74 -3.457139 3 C py
# 109 3.450379 4 Cl s 73 -3.399848 3 C px
# 17 -2.990895 1 C pz 186 -2.894989 7 H s
#
# Vector 50 Occ=0.000000D+00 E= 1.383206D-01
# MO Center= 2.3D-02, 5.2D-01, -8.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.804917 1 C s 43 -22.982312 2 C s
# 46 9.814266 2 C pz 196 -8.467235 8 H s
# 15 -5.295664 1 C px 45 -3.570555 2 C py
# 74 3.212529 3 C py 167 -3.062522 6 O s
# 17 2.310806 1 C pz 236 2.301028 12 H s
#
# Vector 51 Occ=0.000000D+00 E= 1.441529D-01
# MO Center= 4.1D-01, -7.5D-01, 8.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.576293 2 C s 72 -31.952155 3 C s
# 206 -7.533426 9 H s 109 7.444180 4 Cl s
# 14 -4.989072 1 C s 226 4.671318 11 H s
# 44 4.352856 2 C px 196 -3.672584 8 H s
# 46 3.469070 2 C pz 17 -3.052730 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.498148D-01
# MO Center= 8.1D-01, -6.3D-01, 3.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.918625 3 C s 14 -16.247188 1 C s
# 45 -7.659851 2 C py 186 7.601834 7 H s
# 46 -6.832974 2 C pz 43 -6.784354 2 C s
# 75 -6.816980 3 C pz 17 -6.019328 1 C pz
# 226 5.953769 11 H s 216 -5.868162 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.649517D-01
# MO Center= 1.1D-01, -3.8D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.479263 2 C s 14 18.434538 1 C s
# 72 -8.341506 3 C s 46 7.549321 2 C pz
# 109 7.221178 4 Cl s 17 5.267480 1 C pz
# 138 4.143461 5 O s 45 -3.881726 2 C py
# 75 3.377701 3 C pz 226 -2.868414 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.741643D-01
# MO Center= 3.0D-01, -1.1D-01, -1.3D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.375881 2 C s 14 -20.671827 1 C s
# 72 -12.371218 3 C s 44 6.232585 2 C px
# 75 5.677140 3 C pz 74 5.526054 3 C py
# 17 -4.828114 1 C pz 196 -4.638593 8 H s
# 109 -4.580940 4 Cl s 10 -3.527415 1 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.771779D-01
# MO Center= 4.9D-01, -1.8D-01, 3.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.429555 2 C s 109 -14.935968 4 Cl s
# 14 -13.273277 1 C s 74 8.032174 3 C py
# 44 7.093313 2 C px 72 6.020209 3 C s
# 17 -5.165544 1 C pz 196 -4.880044 8 H s
# 111 4.582606 4 Cl py 16 4.287364 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.841422D-01
# MO Center= 2.1D-02, -9.5D-01, -9.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.486472 2 C s 14 -17.538254 1 C s
# 72 -13.517228 3 C s 45 8.312301 2 C py
# 15 5.155243 1 C px 186 -5.027775 7 H s
# 17 -4.123844 1 C pz 206 3.636756 9 H s
# 196 3.610407 8 H s 16 -2.620836 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.013292D-01
# MO Center= -1.4D-01, -4.4D-01, -3.7D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.077214 2 C s 72 -17.275498 3 C s
# 14 -5.048521 1 C s 46 4.654481 2 C pz
# 73 4.650186 3 C px 75 4.241877 3 C pz
# 45 3.828308 2 C py 216 -3.273680 10 H s
# 74 3.106184 3 C py 196 2.963345 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.177462D-01
# MO Center= 1.8D-01, -4.7D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.889127 2 C s 72 -19.909129 3 C s
# 74 7.466087 3 C py 109 -6.743457 4 Cl s
# 45 6.589722 2 C py 75 4.701718 3 C pz
# 46 4.636028 2 C pz 44 3.811620 2 C px
# 14 -3.766829 1 C s 10 3.422325 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.243544D-01
# MO Center= -3.6D-01, -2.6D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.550843 2 C s 14 -23.620453 1 C s
# 72 -17.913562 3 C s 109 7.030685 4 Cl s
# 46 -5.537578 2 C pz 39 -5.398563 2 C s
# 45 4.564644 2 C py 17 -4.541331 1 C pz
# 15 3.856304 1 C px 235 -3.331028 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.290361D-01
# MO Center= -2.1D-01, -6.9D-01, -5.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.117404 1 C s 43 -18.747219 2 C s
# 46 8.036403 2 C pz 17 5.693953 1 C pz
# 72 -5.474728 3 C s 109 -3.971776 4 Cl s
# 45 2.903340 2 C py 93 2.475109 4 Cl s
# 75 2.418376 3 C pz 205 2.418136 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.384692D-01
# MO Center= 5.5D-02, -7.5D-01, -7.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.383173 3 C s 43 15.276422 2 C s
# 14 -9.079367 1 C s 10 -5.832065 1 C s
# 46 5.831223 2 C pz 73 5.560266 3 C px
# 226 4.634341 11 H s 39 4.418936 2 C s
# 109 3.206464 4 Cl s 74 3.069419 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.490967D-01
# MO Center= 2.1D-01, -2.8D-01, -1.7D-03, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.826826 1 C s 43 -23.741946 2 C s
# 72 9.119130 3 C s 68 6.133890 3 C s
# 45 -5.539817 2 C py 17 4.252874 1 C pz
# 39 -4.263554 2 C s 15 -3.764194 1 C px
# 109 3.274712 4 Cl s 46 3.179966 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.558120D-01
# MO Center= -2.0D-01, -7.2D-01, -6.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.226528 3 C s 43 -17.673745 2 C s
# 109 -6.973617 4 Cl s 75 -5.622254 3 C pz
# 45 -4.862066 2 C py 44 -3.300384 2 C px
# 215 -2.209633 10 H s 138 2.072622 5 O s
# 195 2.055646 8 H s 39 -1.972101 2 C s
#
# Vector 64 Occ=0.000000D+00 E= 2.678417D-01
# MO Center= 7.9D-02, -9.1D-01, 4.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.144514 3 C s 14 -18.589761 1 C s
# 109 -8.254315 4 Cl s 46 -7.457018 2 C pz
# 206 7.038643 9 H s 45 6.296511 2 C py
# 43 -4.795998 2 C s 75 -4.273854 3 C pz
# 205 4.244183 9 H s 216 -4.172255 10 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.697389D-01
# MO Center= -7.7D-02, -3.2D-01, -8.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.853107 3 C s 14 -23.233684 1 C s
# 109 -8.061122 4 Cl s 46 -5.846715 2 C pz
# 75 -4.907615 3 C pz 17 -4.879467 1 C pz
# 195 4.300779 8 H s 45 -2.879966 2 C py
# 196 2.771848 8 H s 215 -2.737846 10 H s
#
# Vector 66 Occ=0.000000D+00 E= 2.913572D-01
# MO Center= 2.1D-01, -7.6D-01, -6.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.258977 3 C s 43 -25.428137 2 C s
# 109 -13.733168 4 Cl s 45 -5.827258 2 C py
# 15 -5.049848 1 C px 73 -4.715626 3 C px
# 75 -4.594040 3 C pz 225 -3.703849 11 H s
# 186 3.626636 7 H s 74 3.517897 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.015104D-01
# MO Center= 2.5D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.915126 2 C s 14 -12.673344 1 C s
# 72 -8.623666 3 C s 17 -7.642645 1 C pz
# 44 6.772686 2 C px 196 -5.297651 8 H s
# 74 5.266714 3 C py 186 4.775316 7 H s
# 46 4.209250 2 C pz 15 -3.849603 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154487D-01
# MO Center= 1.6D-02, -7.6D-01, -2.7D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.084718 3 C s 109 -11.246112 4 Cl s
# 43 10.019797 2 C s 45 6.404835 2 C py
# 14 -5.390777 1 C s 46 -5.349083 2 C pz
# 206 4.460544 9 H s 215 -3.657223 10 H s
# 44 3.520946 2 C px 185 -3.394872 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.470956D-01
# MO Center= -2.7D-01, -1.6D+00, -4.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.879917 1 C s 43 -19.507141 2 C s
# 45 9.530659 2 C py 46 7.992363 2 C pz
# 206 7.276758 9 H s 140 -4.672100 5 O py
# 72 -4.636397 3 C s 186 -4.581812 7 H s
# 235 4.358944 12 H s 16 -3.984292 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 3.486984D-01
# MO Center= -3.8D-01, -9.1D-01, 1.3D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.557548 2 C s 138 -9.329777 5 O s
# 186 -5.783960 7 H s 109 -4.734691 4 Cl s
# 15 4.642391 1 C px 16 -4.285930 1 C py
# 45 4.225094 2 C py 167 -4.157556 6 O s
# 39 4.012247 2 C s 72 3.481185 3 C s
#
# Vector 71 Occ=0.000000D+00 E= 3.537913D-01
# MO Center= -4.7D-01, -8.9D-01, -1.0D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.151979 2 C s 72 -12.455418 3 C s
# 167 11.915813 6 O s 14 -7.107431 1 C s
# 245 -6.851208 13 H s 46 5.238013 2 C pz
# 138 5.040975 5 O s 15 4.819351 1 C px
# 45 4.452226 2 C py 235 -4.207614 12 H s
#
# Vector 72 Occ=0.000000D+00 E= 3.729578D-01
# MO Center= -9.8D-02, -4.0D-01, -2.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.406945 2 C s 14 -20.289534 1 C s
# 138 -11.973774 5 O s 45 8.689903 2 C py
# 167 6.772377 6 O s 109 -5.079004 4 Cl s
# 206 4.932157 9 H s 72 -4.666616 3 C s
# 73 -4.465677 3 C px 235 4.284117 12 H s
#
# Vector 73 Occ=0.000000D+00 E= 3.820601D-01
# MO Center= 1.7D-01, 1.1D+00, 5.3D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.198904 3 C s 39 -9.023761 2 C s
# 14 -7.511565 1 C s 46 -4.754394 2 C pz
# 43 3.286094 2 C s 44 -2.827792 2 C px
# 35 2.675329 2 C s 196 2.466084 8 H s
# 109 -2.320932 4 Cl s 45 2.296743 2 C py
#
# Vector 74 Occ=0.000000D+00 E= 3.971691D-01
# MO Center= 5.3D-02, 4.7D-01, -1.0D-02, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.168594 1 C s 138 -5.923009 5 O s
# 39 5.197678 2 C s 72 5.156821 3 C s
# 109 -4.341960 4 Cl s 196 -3.706200 8 H s
# 15 -3.350660 1 C px 68 -3.011450 3 C s
# 46 2.817772 2 C pz 195 -2.499313 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081312D-01
# MO Center= 1.2D-01, 6.8D-01, 4.3D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.001780 1 C s 43 -10.699075 2 C s
# 45 -8.724715 2 C py 196 -5.739223 8 H s
# 73 -5.148576 3 C px 206 -4.937642 9 H s
# 39 4.682746 2 C s 15 -4.640970 1 C px
# 10 4.155778 1 C s 16 4.110154 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.256115D-01
# MO Center= 1.1D-01, 5.9D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.911112 2 C s 109 -7.482583 4 Cl s
# 72 5.420206 3 C s 14 -5.109547 1 C s
# 68 4.364494 3 C s 138 -3.600898 5 O s
# 74 3.276066 3 C py 45 3.114529 2 C py
# 215 -2.782556 10 H s 206 2.093075 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.376638D-01
# MO Center= 1.6D-01, 5.6D-01, 5.6D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.265013 2 C s 68 -6.694537 3 C s
# 43 -5.973142 2 C s 72 4.551089 3 C s
# 10 -4.366520 1 C s 75 -2.944118 3 C pz
# 46 -2.909057 2 C pz 235 -2.873616 12 H s
# 138 2.527304 5 O s 14 -2.344927 1 C s
#
# Vector 78 Occ=0.000000D+00 E= 4.529049D-01
# MO Center= 1.9D-01, 1.0D+00, 7.5D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.491263 1 C s 72 -10.782893 3 C s
# 43 -9.268540 2 C s 109 8.101598 4 Cl s
# 68 -4.883908 3 C s 45 -3.149246 2 C py
# 10 2.764889 1 C s 167 -2.726468 6 O s
# 138 2.705782 5 O s 46 2.472411 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.631429D-01
# MO Center= -1.5D-01, 8.3D-01, -1.2D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.226502 3 C s 68 5.982090 3 C s
# 43 -5.242924 2 C s 39 -4.292051 2 C s
# 138 3.729489 5 O s 235 -3.451697 12 H s
# 109 -2.578699 4 Cl s 64 -1.615740 3 C s
# 185 1.614967 7 H s 108 -1.567587 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.658661D-01
# MO Center= -1.1D-01, 1.2D+00, 8.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.111073 2 C s 72 -8.318218 3 C s
# 68 -3.494952 3 C s 14 -3.139900 1 C s
# 39 -3.127987 2 C s 75 3.069482 3 C pz
# 10 2.619084 1 C s 226 -2.606815 11 H s
# 216 2.556693 10 H s 73 -2.504859 3 C px
#
# Vector 81 Occ=0.000000D+00 E= 4.748470D-01
# MO Center= 2.9D-01, -5.0D-01, -2.3D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.382606 1 C s 43 -13.757716 2 C s
# 10 12.429282 1 C s 167 -7.956709 6 O s
# 39 -5.532512 2 C s 196 -4.413042 8 H s
# 68 -4.291010 3 C s 6 -3.715190 1 C s
# 45 -3.240940 2 C py 195 -2.978959 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.971843D-01
# MO Center= 5.0D-01, 5.7D-01, 4.5D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.882098 2 C s 72 -12.693496 3 C s
# 14 -11.855932 1 C s 68 -6.313081 3 C s
# 109 4.658362 4 Cl s 10 -3.882897 1 C s
# 17 -3.897885 1 C pz 45 3.698454 2 C py
# 226 3.566900 11 H s 73 3.307117 3 C px
#
# Vector 83 Occ=0.000000D+00 E= 5.086711D-01
# MO Center= 4.4D-01, -3.8D-01, 3.8D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.560916 3 C s 43 -18.616508 2 C s
# 39 5.289606 2 C s 68 -4.719110 3 C s
# 45 -4.547708 2 C py 46 -3.011162 2 C pz
# 14 2.896690 1 C s 42 2.754573 2 C pz
# 11 -2.267006 1 C px 109 -2.263326 4 Cl s
#
# Vector 84 Occ=0.000000D+00 E= 5.216664D-01
# MO Center= 6.2D-01, -1.6D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.790157 2 C s 14 -17.198877 1 C s
# 72 -14.128824 3 C s 10 -12.310109 1 C s
# 68 -6.154725 3 C s 45 5.492956 2 C py
# 39 4.432597 2 C s 74 3.586610 3 C py
# 167 3.563136 6 O s 138 -3.522562 5 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.258065D-01
# MO Center= -4.0D-02, -3.2D-01, 4.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.159249 1 C s 43 -6.433379 2 C s
# 72 6.284276 3 C s 235 4.175054 12 H s
# 14 3.867881 1 C s 138 -3.791991 5 O s
# 225 3.052847 11 H s 45 -2.750122 2 C py
# 109 -2.340303 4 Cl s 93 2.217281 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.389965D-01
# MO Center= 3.6D-01, -3.8D-01, -1.7D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.133206 1 C s 93 4.017381 4 Cl s
# 68 3.885448 3 C s 245 -3.751927 13 H s
# 39 3.282222 2 C s 72 -2.967067 3 C s
# 216 2.939969 10 H s 10 -2.689929 1 C s
# 43 -2.202905 2 C s 185 1.911595 7 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.473135D-01
# MO Center= 2.6D-01, -2.5D-01, -4.9D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.002781 2 C s 72 -12.513915 3 C s
# 14 -11.401033 1 C s 39 7.974142 2 C s
# 45 5.793119 2 C py 109 -3.932094 4 Cl s
# 68 -3.629386 3 C s 138 -2.844533 5 O s
# 15 2.761208 1 C px 74 2.765308 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.542567D-01
# MO Center= 9.1D-02, -3.8D-01, 1.9D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.306101 2 C s 14 -9.836587 1 C s
# 39 -7.771376 2 C s 109 -7.116375 4 Cl s
# 10 6.779661 1 C s 45 4.407712 2 C py
# 138 -4.230670 5 O s 42 3.410254 2 C pz
# 235 2.987630 12 H s 46 -2.901386 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.767020D-01
# MO Center= 6.9D-02, 5.3D-02, 2.9D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.012687 3 C s 68 10.359257 3 C s
# 109 -8.325230 4 Cl s 10 -7.258715 1 C s
# 43 -6.928792 2 C s 225 -4.277798 11 H s
# 215 -4.026406 10 H s 235 3.840170 12 H s
# 45 -3.743449 2 C py 75 -3.480976 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.817987D-01
# MO Center= 5.0D-01, -3.9D-01, -3.9D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.666189 2 C s 72 -8.955062 3 C s
# 39 -6.800423 2 C s 14 -6.658132 1 C s
# 13 4.444441 1 C pz 45 3.373696 2 C py
# 93 3.232379 4 Cl s 15 3.074577 1 C px
# 40 -2.770070 2 C px 195 2.620523 8 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.920387D-01
# MO Center= 4.8D-02, -2.9D-01, 6.0D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.890395 3 C s 43 10.017311 2 C s
# 14 -9.670857 1 C s 68 8.757453 3 C s
# 45 7.794750 2 C py 39 -7.127918 2 C s
# 93 -5.603832 4 Cl s 215 -5.206840 10 H s
# 46 -4.877907 2 C pz 109 -4.095148 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.028030D-01
# MO Center= 5.3D-01, -6.3D-01, 4.3D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.349584 1 C s 10 11.784135 1 C s
# 43 -6.747363 2 C s 39 -4.770199 2 C s
# 72 4.217875 3 C s 185 -4.031466 7 H s
# 225 -3.819693 11 H s 138 -3.569380 5 O s
# 245 -3.250854 13 H s 6 -2.800794 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.185222D-01
# MO Center= 4.6D-02, -4.1D-01, 1.3D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.020658 2 C s 72 -11.593204 3 C s
# 39 10.575733 2 C s 14 -10.517779 1 C s
# 205 -6.275040 9 H s 93 -4.100365 4 Cl s
# 206 -3.960866 9 H s 109 3.831745 4 Cl s
# 10 -3.527727 1 C s 235 -3.202199 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.275744D-01
# MO Center= 3.5D-01, -1.0D-01, -1.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.773250 1 C s 43 -9.838496 2 C s
# 68 6.953293 3 C s 46 6.010587 2 C pz
# 93 5.154497 4 Cl s 72 -4.508701 3 C s
# 17 4.106635 1 C pz 109 -3.732662 4 Cl s
# 42 -3.648610 2 C pz 74 3.182085 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.460325D-01
# MO Center= 3.2D-01, -5.7D-01, -3.4D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.857675 3 C s 43 17.844452 2 C s
# 109 6.222967 4 Cl s 14 -4.483575 1 C s
# 75 3.682724 3 C pz 215 3.687106 10 H s
# 44 3.330117 2 C px 138 -3.125324 5 O s
# 11 -2.942837 1 C px 134 2.638493 5 O s
#
# Vector 96 Occ=0.000000D+00 E= 6.516190D-01
# MO Center= 2.2D-01, 5.8D-02, -2.6D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.005145 1 C s 39 5.702578 2 C s
# 10 4.706346 1 C s 195 -4.527146 8 H s
# 167 -4.486106 6 O s 72 3.460553 3 C s
# 109 -3.181001 4 Cl s 205 -2.778908 9 H s
# 93 2.526101 4 Cl s 68 -2.343853 3 C s
#
# Vector 97 Occ=0.000000D+00 E= 6.742668D-01
# MO Center= 1.9D-01, -4.4D-02, 1.2D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.054685 1 C s 39 13.942578 2 C s
# 43 -12.906585 2 C s 72 -10.803520 3 C s
# 109 8.648620 4 Cl s 93 -4.634771 4 Cl s
# 17 4.263357 1 C pz 74 -3.975138 3 C py
# 44 -3.590491 2 C px 35 -3.259460 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.898129D-01
# MO Center= 3.8D-02, -5.5D-01, -3.8D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.683385 1 C s 167 -9.243856 6 O s
# 68 7.091602 3 C s 138 -6.696457 5 O s
# 43 4.506826 2 C s 6 -4.002196 1 C s
# 40 -3.910813 2 C px 72 3.815271 3 C s
# 245 3.811209 13 H s 45 -3.329894 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.036333D-01
# MO Center= 1.2D-02, -3.7D-01, 7.0D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.055866 3 C s 43 -17.964087 2 C s
# 39 16.505379 2 C s 68 -9.222267 3 C s
# 138 -4.828250 5 O s 109 -4.562716 4 Cl s
# 46 -4.536206 2 C pz 35 -4.407264 2 C s
# 75 -3.937071 3 C pz 14 -3.869984 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 7.277855D-01
# MO Center= -6.8D-02, -7.2D-01, -6.5D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.846556 2 C s 14 -7.728343 1 C s
# 10 6.435721 1 C s 72 -5.496964 3 C s
# 39 -3.260035 2 C s 45 2.758870 2 C py
# 17 -2.661814 1 C pz 46 -2.281150 2 C pz
# 235 -2.265924 12 H s 163 -2.220668 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.473781D-01
# MO Center= -5.9D-03, 9.1D-02, 6.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.478897 2 C s 43 -7.005345 2 C s
# 138 -6.816328 5 O s 14 6.556829 1 C s
# 72 4.357181 3 C s 10 4.332893 1 C s
# 167 -4.060857 6 O s 68 2.978212 3 C s
# 235 2.976380 12 H s 69 -2.470511 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.146922D-01
# MO Center= -3.7D-01, -1.4D-01, 1.2D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -10.500652 2 C s 10 10.135833 1 C s
# 68 6.009922 3 C s 14 5.608090 1 C s
# 72 -4.544359 3 C s 43 -4.497023 2 C s
# 6 -2.905747 1 C s 167 -2.823693 6 O s
# 109 2.131277 4 Cl s 134 2.073547 5 O s
#
# Vector 103 Occ=0.000000D+00 E= 8.388785D-01
# MO Center= -9.7D-03, 3.8D-01, 4.2D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.385895 3 C s 93 6.784377 4 Cl s
# 43 -6.689144 2 C s 138 4.342959 5 O s
# 68 -3.986457 3 C s 45 -3.713633 2 C py
# 41 -2.752298 2 C py 92 -2.625158 4 Cl s
# 40 2.376910 2 C px 167 -2.375446 6 O s
#
# Vector 104 Occ=0.000000D+00 E= 8.514634D-01
# MO Center= 3.1D-01, -2.2D-01, -2.1D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.077928 2 C s 10 -10.184530 1 C s
# 93 -5.723018 4 Cl s 72 -3.789492 3 C s
# 35 -3.220689 2 C s 68 3.227199 3 C s
# 6 2.472652 1 C s 13 -2.442643 1 C pz
# 43 2.138224 2 C s 92 2.135873 4 Cl s
#
# Vector 105 Occ=0.000000D+00 E= 8.588703D-01
# MO Center= -2.5D-02, 1.2D-01, 2.5D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.961799 3 C s 39 -7.477938 2 C s
# 14 4.295449 1 C s 45 -3.951522 2 C py
# 43 -3.875486 2 C s 64 -3.238696 3 C s
# 41 -3.045928 2 C py 167 -2.962886 6 O s
# 71 -2.348365 3 C pz 206 -2.161804 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.035407D-01
# MO Center= 1.1D-01, -7.1D-01, -3.4D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.739624 1 C s 43 -6.494444 2 C s
# 72 5.643254 3 C s 39 -5.405752 2 C s
# 14 4.132656 1 C s 42 3.805880 2 C pz
# 45 -3.369890 2 C py 6 -3.263593 1 C s
# 167 -3.192317 6 O s 68 -2.942345 3 C s
#
# Vector 107 Occ=0.000000D+00 E= 9.189615D-01
# MO Center= -1.0D-01, -4.3D-01, 1.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.769884 2 C s 68 -6.004860 3 C s
# 138 -5.000821 5 O s 10 -4.650074 1 C s
# 45 3.928731 2 C py 93 3.926347 4 Cl s
# 43 3.311783 2 C s 134 2.807035 5 O s
# 109 -2.645275 4 Cl s 41 2.631306 2 C py
#
# Vector 108 Occ=0.000000D+00 E= 9.357407D-01
# MO Center= 3.1D-01, -5.0D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.726189 2 C s 72 -5.133986 3 C s
# 14 -4.198524 1 C s 40 -2.494044 2 C px
# 93 2.494139 4 Cl s 167 2.477971 6 O s
# 134 -2.368338 5 O s 11 2.047335 1 C px
# 13 1.798686 1 C pz 71 1.710153 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.876766D-01
# MO Center= -2.2D-01, -8.7D-01, -6.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.315681 2 C s 72 6.035640 3 C s
# 109 -4.517865 4 Cl s 42 -3.182011 2 C pz
# 138 -3.078200 5 O s 10 -2.923198 1 C s
# 13 -2.799317 1 C pz 41 2.730766 2 C py
# 167 -2.519079 6 O s 164 -2.357872 6 O px
#
# Vector 110 Occ=0.000000D+00 E= 1.002028D+00
# MO Center= 3.0D-01, -4.8D-01, -1.4D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.901779 3 C s 10 5.021046 1 C s
# 68 -3.809035 3 C s 12 -3.560337 1 C py
# 43 -3.507384 2 C s 134 -3.452079 5 O s
# 14 2.982303 1 C s 69 2.674934 3 C px
# 167 -2.680969 6 O s 163 -2.276619 6 O s
#
# Vector 111 Occ=0.000000D+00 E= 1.026910D+00
# MO Center= -2.0D-01, -5.1D-01, -6.1D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.854459 2 C s 138 -6.104244 5 O s
# 14 -3.387479 1 C s 167 -3.154409 6 O s
# 40 -3.095997 2 C px 45 2.761978 2 C py
# 109 -2.586791 4 Cl s 46 -2.521497 2 C pz
# 72 2.495121 3 C s 71 -2.054815 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.038815D+00
# MO Center= -4.0D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.696036 2 C s 14 -9.027567 1 C s
# 10 -4.883924 1 C s 39 4.841107 2 C s
# 93 -3.838806 4 Cl s 46 -3.735749 2 C pz
# 163 2.837319 6 O s 134 -2.822801 5 O s
# 40 -2.499851 2 C px 69 2.329542 3 C px
#
# Vector 113 Occ=0.000000D+00 E= 1.077293D+00
# MO Center= 3.7D-01, -4.7D-01, -2.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.126203 2 C s 43 4.720884 2 C s
# 68 -3.693523 3 C s 41 2.846033 2 C py
# 138 -2.807194 5 O s 42 -2.732389 2 C pz
# 10 -2.459561 1 C s 93 2.390059 4 Cl s
# 11 2.348062 1 C px 12 -2.274450 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088375D+00
# MO Center= -4.6D-02, -8.2D-01, -4.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.242714 2 C s 10 3.982416 1 C s
# 138 -3.575785 5 O s 163 3.508012 6 O s
# 72 -3.471291 3 C s 68 -3.315107 3 C s
# 206 -2.846126 9 H s 45 -2.695705 2 C py
# 167 -2.403683 6 O s 93 2.144270 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.099553D+00
# MO Center= 6.5D-02, -8.0D-01, -6.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.744057 2 C s 14 -18.816606 1 C s
# 10 -7.302850 1 C s 138 -7.087258 5 O s
# 167 6.750976 6 O s 39 6.178051 2 C s
# 72 -6.009194 3 C s 45 5.581163 2 C py
# 68 -4.529373 3 C s 134 3.521000 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103018D+00
# MO Center= 2.6D-01, -6.9D-01, -2.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.819094 1 C s 43 -7.804134 2 C s
# 10 3.826346 1 C s 134 3.049971 5 O s
# 46 2.801664 2 C pz 11 -2.014145 1 C px
# 45 -1.926987 2 C py 93 1.763709 4 Cl s
# 71 -1.625875 3 C pz 196 -1.516776 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117223D+00
# MO Center= -6.2D-01, -8.4D-01, 7.2D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.680335 2 C s 138 -7.519041 5 O s
# 14 -7.289240 1 C s 45 3.559864 2 C py
# 10 -3.110716 1 C s 39 2.638224 2 C s
# 109 -2.323616 4 Cl s 134 2.273762 5 O s
# 15 1.962385 1 C px 135 -1.832789 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122162D+00
# MO Center= 7.2D-02, -8.8D-01, -5.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.047974 2 C s 10 -7.029854 1 C s
# 43 5.861816 2 C s 68 -5.021803 3 C s
# 14 -3.154560 1 C s 134 -2.425674 5 O s
# 42 -2.132627 2 C pz 163 2.102420 6 O s
# 64 1.978092 3 C s 72 -1.900651 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149826D+00
# MO Center= 2.7D-01, -8.3D-01, -8.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.357241 2 C s 14 9.689523 1 C s
# 163 8.063783 6 O s 10 -6.611965 1 C s
# 167 -4.220961 6 O s 138 3.072847 5 O s
# 46 2.740558 2 C pz 11 2.638992 1 C px
# 39 2.142820 2 C s 159 -2.033289 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.155963D+00
# MO Center= -1.8D-01, -6.5D-01, 2.0D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.114871 2 C s 39 3.570085 2 C s
# 41 -3.343111 2 C py 68 3.048108 3 C s
# 10 -2.557519 1 C s 71 -2.042817 3 C pz
# 205 -1.968708 9 H s 138 -1.950494 5 O s
# 70 -1.636480 3 C py 163 -1.574350 6 O s
#
# Vector 121 Occ=0.000000D+00 E= 1.177312D+00
# MO Center= -1.3D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.103427 2 C s 72 -9.400709 3 C s
# 10 -8.347954 1 C s 39 6.724132 2 C s
# 14 -5.456726 1 C s 68 -5.034263 3 C s
# 44 3.918990 2 C px 167 3.644405 6 O s
# 46 3.428350 2 C pz 134 -3.364364 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.191079D+00
# MO Center= -1.7D-01, -6.1D-01, -2.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.764116 2 C s 163 -5.971357 6 O s
# 72 -5.372054 3 C s 45 4.620954 2 C py
# 14 -3.683623 1 C s 134 -3.154130 5 O s
# 68 -2.963618 3 C s 167 2.902570 6 O s
# 15 2.877573 1 C px 41 2.790037 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.214785D+00
# MO Center= 2.7D-01, -4.7D-01, 1.5D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.716876 3 C s 14 5.244153 1 C s
# 10 5.094017 1 C s 43 -4.807812 2 C s
# 138 -4.620140 5 O s 68 4.131103 3 C s
# 134 4.030160 5 O s 39 -3.961265 2 C s
# 167 -2.569218 6 O s 109 -2.500322 4 Cl s
#
# Vector 124 Occ=0.000000D+00 E= 1.221033D+00
# MO Center= 3.6D-01, -5.5D-01, -4.9D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.119634 3 C s 72 7.364186 3 C s
# 134 -5.209210 5 O s 43 -4.385377 2 C s
# 40 -4.271922 2 C px 10 3.783895 1 C s
# 71 -2.942099 3 C pz 12 -2.767215 1 C py
# 64 -2.522329 3 C s 163 -2.283433 6 O s
#
# Vector 125 Occ=0.000000D+00 E= 1.226981D+00
# MO Center= 1.9D-01, -4.2D-01, 3.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.073327 1 C s 39 -5.740880 2 C s
# 40 3.611372 2 C px 14 2.649461 1 C s
# 70 2.657347 3 C py 68 2.588224 3 C s
# 41 -2.533908 2 C py 6 -2.519345 1 C s
# 11 -2.517937 1 C px 93 -2.465325 4 Cl s
#
# Vector 126 Occ=0.000000D+00 E= 1.264763D+00
# MO Center= 4.8D-02, -5.9D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.820891 3 C s 43 7.243735 2 C s
# 68 -6.522533 3 C s 134 -3.438925 5 O s
# 42 2.993481 2 C pz 11 -2.590226 1 C px
# 109 2.189914 4 Cl s 225 1.827087 11 H s
# 14 -1.791269 1 C s 64 1.625975 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272947D+00
# MO Center= 3.2D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.525784 2 C s 39 4.634133 2 C s
# 138 -3.400850 5 O s 134 -3.307596 5 O s
# 68 -2.965849 3 C s 40 -2.917577 2 C px
# 14 -2.752132 1 C s 10 2.708878 1 C s
# 93 -2.175481 4 Cl s 64 2.003947 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.310209D+00
# MO Center= 2.8D-01, -3.2D-01, -2.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.730999 1 C s 43 -3.944820 2 C s
# 35 -2.417130 2 C s 70 -2.366500 3 C py
# 46 2.206146 2 C pz 58 -2.133255 2 C dzz
# 72 1.946209 3 C s 13 1.915005 1 C pz
# 42 -1.873862 2 C pz 196 -1.753989 8 H s
#
# Vector 129 Occ=0.000000D+00 E= 1.315946D+00
# MO Center= 3.2D-01, -4.4D-01, -2.9D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.740070 3 C s 43 7.814665 2 C s
# 10 -7.560857 1 C s 14 -5.514855 1 C s
# 64 -4.026308 3 C s 71 -3.914659 3 C pz
# 72 -3.157634 3 C s 13 -2.778497 1 C pz
# 85 -2.748921 3 C dyy 6 2.525829 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321487D+00
# MO Center= 3.8D-01, -4.1D-01, -1.7D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.373539 1 C s 10 6.578812 1 C s
# 72 -5.539595 3 C s 43 -5.074336 2 C s
# 39 -3.984688 2 C s 41 -3.941274 2 C py
# 109 2.951735 4 Cl s 215 2.934794 10 H s
# 13 2.857230 1 C pz 93 2.833506 4 Cl s
#
# Vector 131 Occ=0.000000D+00 E= 1.365149D+00
# MO Center= 2.4D-01, -5.2D-01, -5.4D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.488393 2 C s 68 -5.252801 3 C s
# 43 -5.011177 2 C s 134 4.302762 5 O s
# 13 4.066422 1 C pz 42 3.454092 2 C pz
# 163 3.465061 6 O s 71 3.416714 3 C pz
# 167 2.891609 6 O s 12 2.778165 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391249D+00
# MO Center= 1.6D-01, -4.0D-01, -2.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.183782 2 C s 10 -3.979973 1 C s
# 72 -3.725071 3 C s 163 -3.742736 6 O s
# 68 3.399494 3 C s 39 2.638312 2 C s
# 6 2.353365 1 C s 29 2.205202 1 C dzz
# 195 2.196315 8 H s 167 2.107148 6 O s
#
# Vector 133 Occ=0.000000D+00 E= 1.400030D+00
# MO Center= 1.2D-01, -5.4D-01, -2.5D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.475649 1 C s 68 4.700340 3 C s
# 6 -4.134267 1 C s 134 -4.105952 5 O s
# 163 3.373937 6 O s 43 -3.052935 2 C s
# 45 -2.996044 2 C py 14 2.973090 1 C s
# 27 -2.945108 1 C dyy 29 -2.843088 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.411937D+00
# MO Center= 6.7D-03, -7.9D-01, -4.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.175447 1 C s 43 -5.559648 2 C s
# 39 -5.492130 2 C s 68 5.446368 3 C s
# 14 3.372282 1 C s 235 3.125817 12 H s
# 163 -2.995564 6 O s 167 -2.965423 6 O s
# 245 2.955479 13 H s 41 -2.686012 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425095D+00
# MO Center= 1.0D-01, -8.6D-01, -4.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.039995 1 C s 14 8.975486 1 C s
# 72 -5.470004 3 C s 43 -4.217085 2 C s
# 167 -3.133367 6 O s 68 3.079260 3 C s
# 134 -3.084823 5 O s 6 -2.962626 1 C s
# 109 2.884653 4 Cl s 40 -2.540515 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457847D+00
# MO Center= 3.2D-01, -6.8D-01, 1.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.514232 3 C s 10 4.179655 1 C s
# 194 3.432464 8 H s 138 2.911029 5 O s
# 163 2.598224 6 O s 42 2.584629 2 C pz
# 27 -2.481734 1 C dyy 6 -2.330324 1 C s
# 12 -2.313679 1 C py 40 2.212543 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 1.463981D+00
# MO Center= 3.0D-01, -7.2D-01, 9.4D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.083906 2 C s 10 4.701410 1 C s
# 68 -4.432303 3 C s 205 -3.522450 9 H s
# 72 -2.836671 3 C s 206 -2.513908 9 H s
# 11 -2.452369 1 C px 45 -2.401305 2 C py
# 64 2.178069 3 C s 134 -2.098346 5 O s
#
# Vector 138 Occ=0.000000D+00 E= 1.469027D+00
# MO Center= -3.4D-01, -4.7D-01, 3.1D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.100211 3 C s 39 -3.928977 2 C s
# 42 3.867047 2 C pz 235 3.567709 12 H s
# 64 -3.195155 3 C s 134 -2.783553 5 O s
# 138 -2.780380 5 O s 82 -2.728030 3 C dxx
# 6 2.653141 1 C s 35 2.300241 2 C s
#
# Vector 139 Occ=0.000000D+00 E= 1.482969D+00
# MO Center= 3.5D-01, -3.6D-01, -3.7D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.083042 1 C s 72 -5.187503 3 C s
# 39 -4.285957 2 C s 11 3.410020 1 C px
# 46 2.926560 2 C pz 134 2.592085 5 O s
# 41 -2.547221 2 C py 68 -2.557144 3 C s
# 35 2.532279 2 C s 40 2.518784 2 C px
#
# Vector 140 Occ=0.000000D+00 E= 1.525748D+00
# MO Center= 8.5D-01, -1.6D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.712000 3 C s 14 4.754010 1 C s
# 39 -3.525734 2 C s 85 -3.497284 3 C dyy
# 87 -3.258561 3 C dzz 64 -2.923782 3 C s
# 215 -2.862374 10 H s 185 -2.610831 7 H s
# 82 -2.328467 3 C dxx 10 2.311228 1 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.546625D+00
# MO Center= 2.8D-01, -4.1D-01, -2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.105561 3 C s 64 3.939388 3 C s
# 39 -3.894684 2 C s 184 -3.399620 7 H s
# 24 3.360726 1 C dxx 68 -3.181880 3 C s
# 82 3.125377 3 C dxx 14 -2.978488 1 C s
# 43 -2.434809 2 C s 6 2.401482 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.570734D+00
# MO Center= 4.9D-01, -6.2D-01, 2.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.149378 3 C s 14 -6.736507 1 C s
# 39 5.400141 2 C s 45 -3.931774 2 C py
# 205 -3.861174 9 H s 41 -3.831500 2 C py
# 109 -2.935183 4 Cl s 204 -2.929258 9 H s
# 215 -2.773822 10 H s 214 -2.634580 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593802D+00
# MO Center= 1.8D-01, -5.9D-01, 8.0D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.707126 2 C s 10 7.324949 1 C s
# 14 7.346904 1 C s 72 -5.390305 3 C s
# 58 -4.145379 2 C dzz 35 -3.656123 2 C s
# 53 -3.318483 2 C dxx 167 -3.129492 6 O s
# 205 -2.983064 9 H s 195 -2.918668 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609265D+00
# MO Center= 1.1D-01, -5.7D-01, 7.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.857740 3 C s 10 9.601657 1 C s
# 43 -7.129962 2 C s 167 -4.819409 6 O s
# 138 -4.578343 5 O s 6 -4.477172 1 C s
# 24 -3.668310 1 C dxx 27 -2.829369 1 C dyy
# 29 -2.774716 1 C dzz 224 -2.674547 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.619892D+00
# MO Center= 1.5D-02, -3.2D-01, 1.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.987097 2 C s 68 -9.820695 3 C s
# 43 -6.726079 2 C s 72 6.545430 3 C s
# 35 -5.630910 2 C s 56 -4.675354 2 C dyy
# 53 -4.098722 2 C dxx 41 3.798074 2 C py
# 64 3.471616 3 C s 82 3.153266 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640258D+00
# MO Center= 2.4D-01, -6.3D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 23.044211 2 C s 10 -16.305260 1 C s
# 35 -7.477088 2 C s 56 -6.400758 2 C dyy
# 6 5.563798 1 C s 14 5.366804 1 C s
# 58 -5.118054 2 C dzz 68 -4.599275 3 C s
# 27 4.486261 1 C dyy 53 -4.174150 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.695278D+00
# MO Center= -5.9D-02, -4.9D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.651134 1 C s 39 -8.289005 2 C s
# 204 -3.560441 9 H s 57 -3.330575 2 C dyz
# 35 3.308575 2 C s 41 -3.203511 2 C py
# 56 3.109388 2 C dyy 43 2.973151 2 C s
# 24 -2.551440 1 C dxx 42 2.511943 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.800372D+00
# MO Center= 7.3D-02, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.652692 4 Cl s 72 9.332097 3 C s
# 109 -7.312926 4 Cl s 43 -6.073324 2 C s
# 122 -5.148357 4 Cl dyy 119 -5.027136 4 Cl dxx
# 124 -5.023218 4 Cl dzz 68 -4.967682 3 C s
# 10 3.490603 1 C s 64 2.715856 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860606D+00
# MO Center= -4.9D-01, -7.4D-01, -7.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.171857 2 C s 14 -6.051064 1 C s
# 39 5.028507 2 C s 68 -3.553345 3 C s
# 72 -3.287373 3 C s 41 2.588540 2 C py
# 45 1.861727 2 C py 93 1.778024 4 Cl s
# 10 -1.595344 1 C s 57 1.507649 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.914110D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.240955 1 C s 39 -2.355076 2 C s
# 72 -2.195030 3 C s 10 2.179067 1 C s
# 134 -1.616374 5 O s 6 -1.601742 1 C s
# 27 -1.573413 1 C dyy 194 1.555024 8 H s
# 55 -1.159113 2 C dxz 138 1.135108 5 O s
#
# Vector 151 Occ=0.000000D+00 E= 2.006202D+00
# MO Center= -1.9D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.360370 3 C s 43 4.022235 2 C s
# 42 -2.115257 2 C pz 46 1.614786 2 C pz
# 14 1.493236 1 C s 54 -1.367839 2 C dxy
# 224 -1.164707 11 H s 39 -0.989523 2 C s
# 74 0.979547 3 C py 27 0.923649 1 C dyy
#
# Vector 152 Occ=0.000000D+00 E= 2.043068D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.660176 2 C s 10 4.065040 1 C s
# 68 -3.841140 3 C s 72 -3.717216 3 C s
# 55 2.540631 2 C dxz 24 -2.084011 1 C dxx
# 14 -1.987303 1 C s 25 -1.555751 1 C dxy
# 109 1.517672 4 Cl s 6 -1.489332 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 2.121331D+00
# MO Center= -8.3D-01, -7.6D-01, -2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.949458 1 C s 72 3.585170 3 C s
# 134 -2.787092 5 O s 39 -2.770868 2 C s
# 54 -2.358083 2 C dxy 35 2.145911 2 C s
# 204 -1.963456 9 H s 43 1.697532 2 C s
# 135 -1.667339 5 O px 41 -1.650921 2 C py
#
# Vector 154 Occ=0.000000D+00 E= 2.178507D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.281030 6 O s 14 -1.984700 1 C s
# 26 -1.887552 1 C dxz 138 1.896905 5 O s
# 68 -1.718992 3 C s 167 1.597014 6 O s
# 55 -1.545817 2 C dxz 165 1.377659 6 O py
# 10 -1.293379 1 C s 234 1.244224 12 H s
#
# Vector 155 Occ=0.000000D+00 E= 2.231853D+00
# MO Center= 1.7D-01, -1.1D+00, -1.5D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.183247 6 O s 43 -4.754534 2 C s
# 10 -4.437881 1 C s 12 2.275316 1 C py
# 14 2.268026 1 C s 28 -2.175637 1 C dyz
# 134 2.056531 5 O s 165 1.819906 6 O py
# 166 1.801914 6 O pz 164 1.743548 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.273973D+00
# MO Center= -5.8D-01, -2.4D-01, -6.0D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.328090 2 C s 39 4.553692 2 C s
# 134 -4.303044 5 O s 40 -3.670930 2 C px
# 138 -3.633148 5 O s 135 -3.030339 5 O px
# 109 -2.768786 4 Cl s 163 -2.764511 6 O s
# 68 2.558312 3 C s 234 -2.080557 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322099D+00
# MO Center= 6.3D-03, 1.3D+00, 5.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.146102 2 C s 163 2.763215 6 O s
# 244 -2.518845 13 H s 103 -1.897618 4 Cl px
# 100 1.681696 4 Cl px 134 -1.594786 5 O s
# 164 -1.396472 6 O px 72 -1.379748 3 C s
# 10 1.254986 1 C s 106 1.249001 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329348D+00
# MO Center= -1.8D-03, -7.9D-01, -1.2D+00, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.347888 6 O s 244 -6.989686 13 H s
# 164 -3.995247 6 O px 250 -2.879240 13 H px
# 72 2.711426 3 C s 134 -2.564554 5 O s
# 167 -2.194340 6 O s 245 1.945097 13 H s
# 45 -1.593364 2 C py 168 1.550207 6 O px
#
# Vector 159 Occ=0.000000D+00 E= 2.369273D+00
# MO Center= -7.4D-01, -7.7D-02, 6.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.828581 2 C s 234 6.238862 12 H s
# 134 -5.980507 5 O s 72 -5.221697 3 C s
# 136 -3.623112 5 O py 14 -3.534705 1 C s
# 241 -2.441895 12 H py 39 -1.806839 2 C s
# 244 1.789682 13 H s 164 1.479354 6 O px
#
# Vector 160 Occ=0.000000D+00 E= 2.376151D+00
# MO Center= 4.6D-03, 1.4D+00, 6.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.190033 2 C s 39 -4.091167 2 C s
# 14 -2.863924 1 C s 134 2.593731 5 O s
# 72 -2.280919 3 C s 105 -1.933210 4 Cl pz
# 244 -1.754462 13 H s 102 1.633648 4 Cl pz
# 163 1.454527 6 O s 41 -1.317381 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424819D+00
# MO Center= 7.2D-02, 1.7D+00, 9.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.991999 2 C s 39 4.886924 2 C s
# 14 -3.570962 1 C s 68 -2.766863 3 C s
# 10 -2.664902 1 C s 134 -2.050760 5 O s
# 115 1.831021 4 Cl dxz 72 -1.357916 3 C s
# 121 -1.351782 4 Cl dxz 45 1.239299 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.449273D+00
# MO Center= -1.7D-01, 1.1D+00, 6.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.273678 2 C s 134 4.615029 5 O s
# 234 -3.808131 12 H s 68 -3.783718 3 C s
# 136 2.238936 5 O py 35 -2.019009 2 C s
# 10 -1.612920 1 C s 71 1.607634 3 C pz
# 241 1.495444 12 H py 53 -1.484463 2 C dxx
#
# Vector 163 Occ=0.000000D+00 E= 2.460120D+00
# MO Center= -7.1D-02, 9.2D-01, 6.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.361367 2 C s 10 -3.063308 1 C s
# 138 -2.781762 5 O s 35 -2.697288 2 C s
# 56 -2.362544 2 C dyy 68 -2.349342 3 C s
# 72 1.988336 3 C s 58 -1.943723 2 C dzz
# 104 1.851015 4 Cl py 234 -1.781368 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.530388D+00
# MO Center= 9.6D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.666628 2 C s 14 -2.717309 1 C s
# 138 -1.473805 5 O s 114 -1.425581 4 Cl dxy
# 45 1.274031 2 C py 120 1.254464 4 Cl dxy
# 40 -1.199031 2 C px 215 -1.180331 10 H s
# 73 1.128990 3 C px 214 1.002601 10 H s
#
# Vector 165 Occ=0.000000D+00 E= 2.605189D+00
# MO Center= 9.2D-02, 1.4D+00, 7.9D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.993532 2 C s 138 -2.285886 5 O s
# 10 -1.982243 1 C s 35 -1.945035 2 C s
# 163 1.875515 6 O s 68 -1.851077 3 C s
# 41 1.813915 2 C py 72 1.642973 3 C s
# 56 -1.596792 2 C dyy 123 -1.510539 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638925D+00
# MO Center= 1.6D-01, -7.4D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.898565 1 C s 43 -3.910902 2 C s
# 10 3.210108 1 C s 93 2.278607 4 Cl s
# 167 -2.234396 6 O s 184 2.036668 7 H s
# 11 -1.601131 1 C px 163 1.569114 6 O s
# 45 -1.502080 2 C py 194 -1.475628 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.689271D+00
# MO Center= -2.1D-01, 7.5D-01, 5.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -6.272560 4 Cl s 43 5.881405 2 C s
# 68 4.706510 3 C s 14 -3.256656 1 C s
# 39 -3.130433 2 C s 138 -2.475710 5 O s
# 134 1.922662 5 O s 119 1.727077 4 Cl dxx
# 124 1.705468 4 Cl dzz 92 1.540506 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712659D+00
# MO Center= -5.4D-01, -1.7D-01, -3.7D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.880709 2 C s 72 -9.307071 3 C s
# 14 -8.379744 1 C s 39 -5.190071 2 C s
# 45 3.311905 2 C py 93 2.129944 4 Cl s
# 134 2.022891 5 O s 138 -1.907616 5 O s
# 68 -1.785298 3 C s 15 1.617578 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.773756D+00
# MO Center= 4.7D-01, -4.1D-01, 6.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.289727 3 C s 214 3.073801 10 H s
# 204 -2.930005 9 H s 68 -2.643562 3 C s
# 138 -2.031204 5 O s 109 -2.019083 4 Cl s
# 43 -1.883421 2 C s 163 -1.741462 6 O s
# 41 -1.704470 2 C py 224 1.706395 11 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.806953D+00
# MO Center= 2.5D-01, -8.5D-03, 5.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.582821 11 H s 69 2.536980 3 C px
# 14 -2.304882 1 C s 214 -2.134212 10 H s
# 194 -2.079816 8 H s 71 -1.633322 3 C pz
# 39 1.368645 2 C s 134 -1.287683 5 O s
# 163 -1.251523 6 O s 244 -1.172105 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847783D+00
# MO Center= 8.2D-01, -6.4D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.729180 1 C s 184 3.885804 7 H s
# 68 2.911364 3 C s 43 -2.777985 2 C s
# 11 -2.137583 1 C px 41 -2.094049 2 C py
# 10 -1.830250 1 C s 204 -1.399794 9 H s
# 39 -1.363635 2 C s 183 -1.196752 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.921165D+00
# MO Center= 1.1D-01, -2.9D-01, -3.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.431981 2 C s 194 -2.558314 8 H s
# 72 -2.408286 3 C s 224 -2.404695 11 H s
# 35 -2.100562 2 C s 184 1.811527 7 H s
# 14 -1.728926 1 C s 244 -1.700548 13 H s
# 12 1.601956 1 C py 134 -1.607043 5 O s
#
# Vector 173 Occ=0.000000D+00 E= 3.014454D+00
# MO Center= 2.7D-01, -9.4D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.740294 9 H s 41 3.696509 2 C py
# 14 2.398040 1 C s 134 -2.125071 5 O s
# 214 1.554369 10 H s 56 -1.458202 2 C dyy
# 203 -1.199201 9 H s 35 -1.098797 2 C s
# 57 1.099763 2 C dyz 211 1.039698 9 H py
#
# Vector 174 Occ=0.000000D+00 E= 3.044639D+00
# MO Center= 4.5D-01, -2.9D-01, 1.1D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.842907 2 C s 194 -3.216058 8 H s
# 14 -3.169797 1 C s 10 2.982325 1 C s
# 68 -2.944746 3 C s 72 -2.653047 3 C s
# 214 2.492121 10 H s 163 -2.154007 6 O s
# 184 -2.151977 7 H s 167 2.121287 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.134259D+00
# MO Center= 2.0D-01, -7.8D-01, 2.5D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.551789 1 C s 204 -2.993389 9 H s
# 224 -2.968571 11 H s 167 -2.703188 6 O s
# 41 -2.488002 2 C py 14 2.382427 1 C s
# 68 2.319730 3 C s 72 -2.176386 3 C s
# 138 -2.049790 5 O s 43 1.859825 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190354D+00
# MO Center= 9.8D-02, -3.1D-01, 7.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.589308 5 O s 214 -2.502841 10 H s
# 43 2.361806 2 C s 138 -2.085851 5 O s
# 69 1.661716 3 C px 224 1.435267 11 H s
# 151 -1.324945 5 O dyy 153 -1.178789 5 O dzz
# 148 -1.039909 5 O dxx 10 1.033111 1 C s
#
# Vector 177 Occ=0.000000D+00 E= 3.202052D+00
# MO Center= 4.6D-01, -7.7D-01, -7.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.597935 2 C s 14 5.541927 1 C s
# 163 5.388516 6 O s 39 3.849162 2 C s
# 167 -3.140274 6 O s 68 -2.881837 3 C s
# 10 -2.066046 1 C s 177 -1.688374 6 O dxx
# 194 -1.690470 8 H s 180 -1.553283 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.275469D+00
# MO Center= 4.0D-01, -7.3D-01, -7.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.484265 2 C s 163 -4.979772 6 O s
# 14 -4.600563 1 C s 72 -3.403724 3 C s
# 167 3.079274 6 O s 204 -1.578528 9 H s
# 214 -1.584386 10 H s 177 1.401528 6 O dxx
# 244 1.376587 13 H s 180 1.191486 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.302995D+00
# MO Center= -5.5D-01, -5.2D-01, -2.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.880075 5 O s 138 -5.158402 5 O s
# 43 4.937437 2 C s 163 2.259684 6 O s
# 14 -2.127313 1 C s 151 -2.114610 5 O dyy
# 10 -2.048142 1 C s 153 -2.039372 5 O dzz
# 184 1.986076 7 H s 148 -1.965973 5 O dxx
#
# Vector 180 Occ=0.000000D+00 E= 3.351253D+00
# MO Center= 4.3D-01, 1.6D-02, 5.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.477178 2 C pz 70 2.471744 3 C py
# 10 2.194561 1 C s 134 -2.141254 5 O s
# 66 1.667696 3 C py 41 1.577546 2 C py
# 104 1.578924 4 Cl py 86 -1.495440 3 C dyz
# 163 -1.479740 6 O s 39 1.420194 2 C s
#
# Vector 181 Occ=0.000000D+00 E= 3.368514D+00
# MO Center= 4.0D-01, -2.5D-01, 4.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.531973 6 O s 68 -3.670971 3 C s
# 72 -3.166371 3 C s 10 -2.831877 1 C s
# 214 -2.678427 10 H s 64 2.253714 3 C s
# 224 -2.092330 11 H s 82 2.050618 3 C dxx
# 194 2.029728 8 H s 14 1.918158 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.407058D+00
# MO Center= 4.0D-01, -4.5D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.597887 1 C s 43 -3.030528 2 C s
# 13 2.806939 1 C pz 163 2.658744 6 O s
# 68 -2.450007 3 C s 39 -2.377757 2 C s
# 14 2.200930 1 C s 64 2.157310 3 C s
# 42 2.081939 2 C pz 72 1.826653 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.457283D+00
# MO Center= 4.0D-01, -3.7D-01, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.681006 2 C s 163 -4.870175 6 O s
# 14 -3.727090 1 C s 72 -1.907477 3 C s
# 138 -1.638288 5 O s 184 1.628675 7 H s
# 28 1.314776 1 C dyz 39 -1.229328 2 C s
# 45 1.214749 2 C py 7 -1.190746 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.483829D+00
# MO Center= 1.5D-01, -5.5D-01, 3.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.212674 5 O s 43 -3.270856 2 C s
# 163 2.758436 6 O s 40 2.603720 2 C px
# 14 2.423503 1 C s 39 -1.766791 2 C s
# 135 1.745307 5 O px 36 1.695503 2 C px
# 214 1.654827 10 H s 72 1.597736 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.499171D+00
# MO Center= 3.0D-01, -3.0D-01, 6.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.907714 5 O s 138 -1.397231 5 O s
# 72 1.383476 3 C s 39 -1.334133 2 C s
# 41 1.313736 2 C py 135 1.179418 5 O px
# 184 1.182407 7 H s 163 -1.132284 6 O s
# 204 1.133477 9 H s 86 1.092199 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509318D+00
# MO Center= 4.5D-01, -3.4D-01, 2.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.793546 2 C s 72 -3.795685 3 C s
# 68 2.603640 3 C s 224 -2.587385 11 H s
# 42 -2.037489 2 C pz 65 -1.702895 3 C px
# 25 -1.522927 1 C dxy 10 -1.453287 1 C s
# 11 1.434121 1 C px 69 -1.373082 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.532625D+00
# MO Center= 3.6D-01, -3.2D-01, 4.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.481157 1 C s 204 2.520404 9 H s
# 134 2.340623 5 O s 214 2.257372 10 H s
# 72 -2.236515 3 C s 35 -2.013853 2 C s
# 138 -1.818442 5 O s 83 1.599961 3 C dxy
# 64 -1.558199 3 C s 69 -1.439352 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563874D+00
# MO Center= 4.1D-01, -5.5D-01, -2.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.186408 1 C s 163 3.051317 6 O s
# 39 -2.998018 2 C s 43 -2.415983 2 C s
# 194 2.219720 8 H s 68 2.177323 3 C s
# 13 2.127882 1 C pz 224 2.031254 11 H s
# 71 -2.000757 3 C pz 184 -1.871350 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597501D+00
# MO Center= 5.0D-01, -4.0D-01, -1.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.392031 3 C s 194 2.786525 8 H s
# 12 -2.135348 1 C py 39 2.007411 2 C s
# 8 -1.823617 1 C py 41 1.785332 2 C py
# 68 -1.513886 3 C s 109 -1.497922 4 Cl s
# 184 -1.406301 7 H s 11 1.370960 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.626424D+00
# MO Center= 3.7D-01, -4.8D-01, -1.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -4.382251 2 C s 10 3.992825 1 C s
# 55 2.094734 2 C dxz 163 -1.905096 6 O s
# 35 1.767566 2 C s 42 1.714224 2 C pz
# 28 1.672265 1 C dyz 41 -1.650249 2 C py
# 83 1.465662 3 C dxy 69 -1.422270 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642588D+00
# MO Center= 2.6D-01, -6.8D-01, -2.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.377689 2 C s 10 6.125878 1 C s
# 43 -4.628598 2 C s 14 3.603482 1 C s
# 6 -3.425352 1 C s 68 3.288733 3 C s
# 167 -2.815858 6 O s 194 2.746216 8 H s
# 57 -2.707097 2 C dyz 214 -2.424900 10 H s
#
# Vector 192 Occ=0.000000D+00 E= 3.671273D+00
# MO Center= 3.2D-01, -7.2D-01, -5.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -2.198773 2 C dxz 14 2.113175 1 C s
# 72 -1.678929 3 C s 40 1.615388 2 C px
# 7 1.605870 1 C px 13 -1.610025 1 C pz
# 42 -1.556486 2 C pz 29 -1.420356 1 C dzz
# 38 -1.218341 2 C pz 58 1.104079 2 C dzz
#
# Vector 193 Occ=0.000000D+00 E= 3.675387D+00
# MO Center= 1.4D-01, -7.3D-01, -1.0D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.335233 5 O s 43 2.251020 2 C s
# 54 -1.793472 2 C dxy 163 -1.786384 6 O s
# 184 1.701076 7 H s 58 1.627047 2 C dzz
# 24 -1.529661 1 C dxx 26 1.523583 1 C dxz
# 68 -1.468326 3 C s 14 -1.358221 1 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.685691D+00
# MO Center= 4.9D-01, -4.1D-01, 3.2D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.912326 3 C s 14 2.048647 1 C s
# 57 -1.606690 2 C dyz 224 -1.436120 11 H s
# 72 -1.425914 3 C s 25 1.288214 1 C dxy
# 71 -1.225714 3 C pz 163 1.177315 6 O s
# 184 1.179344 7 H s 10 -1.083337 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.710075D+00
# MO Center= 1.9D-01, -6.1D-01, 8.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.204898 10 H s 57 2.082990 2 C dyz
# 194 1.843253 8 H s 43 1.830563 2 C s
# 84 -1.701875 3 C dxz 54 -1.658765 2 C dxy
# 224 -1.581653 11 H s 65 -1.447970 3 C px
# 28 1.320665 1 C dyz 14 -1.262577 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.739474D+00
# MO Center= 1.5D-01, -5.4D-01, -5.0D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.760659 9 H s 39 3.729250 2 C s
# 56 -3.707681 2 C dyy 134 -3.651395 5 O s
# 184 2.670439 7 H s 35 -2.504820 2 C s
# 24 -1.974782 1 C dxx 43 1.949246 2 C s
# 40 -1.785227 2 C px 7 -1.564046 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.821865D+00
# MO Center= -1.2D-01, -3.6D-01, -2.7D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.909932 2 C s 58 -1.887260 2 C dzz
# 25 1.382012 1 C dxy 214 1.385759 10 H s
# 35 -1.328592 2 C s 83 1.335069 3 C dxy
# 65 -1.292509 3 C px 40 -1.250646 2 C px
# 224 -1.172572 11 H s 43 1.163417 2 C s
#
# Vector 198 Occ=0.000000D+00 E= 3.860637D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.047759 2 C s 14 4.006823 1 C s
# 39 -2.764934 2 C s 10 2.446468 1 C s
# 72 -1.547700 3 C s 109 1.225201 4 Cl s
# 17 1.170260 1 C pz 248 0.903861 13 H py
# 42 0.897911 2 C pz 194 -0.751538 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.884326D+00
# MO Center= -2.2D-01, -3.3D-01, 1.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.252286 3 C s 72 1.950646 3 C s
# 14 -1.912119 1 C s 43 -1.887515 2 C s
# 39 -1.579483 2 C s 54 1.387253 2 C dxy
# 64 -1.302962 3 C s 28 -1.091578 1 C dyz
# 57 1.067001 2 C dyz 10 -1.002838 1 C s
#
# Vector 200 Occ=0.000000D+00 E= 3.911602D+00
# MO Center= 2.0D-01, -2.8D-01, 3.3D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.858901 2 C s 39 2.593517 2 C s
# 72 -2.272199 3 C s 68 -1.782763 3 C s
# 14 -1.738523 1 C s 134 -1.649182 5 O s
# 205 -0.969055 9 H s 58 -0.915830 2 C dzz
# 69 0.827094 3 C px 163 0.813851 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.953558D+00
# MO Center= 5.7D-01, -2.4D-01, 9.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.730208 2 C s 14 -2.284325 1 C s
# 72 -2.008890 3 C s 39 1.514135 2 C s
# 69 -1.286477 3 C px 138 -1.136992 5 O s
# 41 -1.071280 2 C py 205 -0.999919 9 H s
# 44 0.913047 2 C px 215 0.873803 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.988767D+00
# MO Center= 7.2D-01, -3.2D-01, -4.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.963169 2 C s 72 -2.331811 3 C s
# 39 0.883165 2 C s 163 0.870941 6 O s
# 45 0.830563 2 C py 195 -0.792465 8 H s
# 25 0.780109 1 C dxy 188 0.755272 7 H py
# 191 -0.757217 7 H py 11 -0.703690 1 C px
#
# Vector 203 Occ=0.000000D+00 E= 4.027832D+00
# MO Center= 6.8D-01, -5.2D-01, -3.2D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.139933 2 C s 72 -1.713898 3 C s
# 204 -1.283165 9 H s 41 -1.203007 2 C py
# 205 -0.965919 9 H s 10 0.893096 1 C s
# 12 0.838956 1 C py 69 -0.796408 3 C px
# 163 -0.789152 6 O s 215 0.780399 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.047438D+00
# MO Center= -1.4D-01, -5.6D-01, 2.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.075675 2 C s 72 -3.424052 3 C s
# 134 -2.430015 5 O s 40 -2.091218 2 C px
# 14 -2.006512 1 C s 10 1.981361 1 C s
# 41 -1.600390 2 C py 39 -1.435440 2 C s
# 135 -1.162715 5 O px 204 -1.167471 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.081041D+00
# MO Center= 1.7D-01, -7.5D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.007693 3 C s 43 -2.905980 2 C s
# 39 -1.981880 2 C s 10 1.895216 1 C s
# 42 1.636303 2 C pz 11 -1.422009 1 C px
# 109 -1.149912 4 Cl s 184 1.030078 7 H s
# 163 1.004203 6 O s 224 -0.975645 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.101085D+00
# MO Center= 1.4D-01, -5.4D-01, -3.7D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.648006 1 C s 43 -1.639954 2 C s
# 39 -1.447399 2 C s 68 1.391541 3 C s
# 72 1.294888 3 C s 36 0.929852 2 C px
# 224 -0.920089 11 H s 70 -0.820339 3 C py
# 135 0.780604 5 O px 93 0.757544 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.127067D+00
# MO Center= -4.7D-02, -8.4D-01, -1.1D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.295892 1 C s 10 2.027380 1 C s
# 72 -1.533048 3 C s 184 1.334059 7 H s
# 12 1.156542 1 C py 194 -1.100143 8 H s
# 46 1.037847 2 C pz 68 -0.987436 3 C s
# 204 -0.958789 9 H s 43 -0.893006 2 C s
#
# Vector 208 Occ=0.000000D+00 E= 4.162975D+00
# MO Center= 4.8D-01, -4.1D-01, 4.0D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.786882 3 C s 39 -2.180455 2 C s
# 71 -1.804809 3 C pz 163 -1.612651 6 O s
# 134 1.518506 5 O s 64 -1.347445 3 C s
# 72 -1.330526 3 C s 93 -1.313586 4 Cl s
# 82 -1.122201 3 C dxx 13 -1.057574 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.194637D+00
# MO Center= 3.8D-01, -5.7D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.481168 1 C s 39 -2.868157 2 C s
# 68 2.352768 3 C s 11 -1.796224 1 C px
# 12 -1.567264 1 C py 72 1.492528 3 C s
# 163 -1.433087 6 O s 204 -1.432410 9 H s
# 35 1.376307 2 C s 6 -1.189093 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201195D+00
# MO Center= -1.6D-01, -7.6D-01, -1.1D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.883143 1 C s 43 -2.189627 2 C s
# 235 1.569651 12 H s 42 -1.446091 2 C pz
# 46 1.116142 2 C pz 234 -1.063632 12 H s
# 224 1.025331 11 H s 41 -1.009385 2 C py
# 136 0.988116 5 O py 212 0.902400 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.229949D+00
# MO Center= 4.7D-01, -1.7D-01, 5.9D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.480680 3 C s 68 2.351859 3 C s
# 10 -1.903886 1 C s 14 -1.828237 1 C s
# 39 -1.468390 2 C s 109 -1.243129 4 Cl s
# 163 1.145471 6 O s 204 -1.025691 9 H s
# 40 1.018948 2 C px 134 1.020353 5 O s
#
# Vector 212 Occ=0.000000D+00 E= 4.250620D+00
# MO Center= -1.4D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.250384 3 C s 14 2.076945 1 C s
# 163 1.864553 6 O s 245 -1.847351 13 H s
# 12 1.474245 1 C py 109 1.347456 4 Cl s
# 41 -1.200866 2 C py 235 -1.153039 12 H s
# 13 0.960896 1 C pz 177 -0.953669 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.287641D+00
# MO Center= -7.8D-01, -7.7D-01, -4.8D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.947357 2 C s 134 3.290594 5 O s
# 39 -2.490048 2 C s 14 -2.193863 1 C s
# 72 -1.977791 3 C s 40 1.418302 2 C px
# 204 -1.300370 9 H s 235 -1.210166 12 H s
# 93 -1.090739 4 Cl s 151 -1.085208 5 O dyy
#
# Vector 214 Occ=0.000000D+00 E= 4.297816D+00
# MO Center= 1.3D-01, -7.1D-02, -6.4D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.467656 2 C s 39 4.721737 2 C s
# 41 3.171452 2 C py 35 -2.348255 2 C s
# 72 -2.118783 3 C s 14 -1.951185 1 C s
# 204 1.891617 9 H s 45 1.816856 2 C py
# 68 -1.768674 3 C s 56 -1.739360 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.344047D+00
# MO Center= 1.2D-01, -1.0D+00, -3.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.991253 3 C s 14 -2.157535 1 C s
# 68 1.492890 3 C s 184 1.465406 7 H s
# 42 -1.285127 2 C pz 39 1.188920 2 C s
# 38 1.050473 2 C pz 11 -1.033301 1 C px
# 109 -0.972872 4 Cl s 235 -0.967720 12 H s
#
# Vector 216 Occ=0.000000D+00 E= 4.575799D+00
# MO Center= 1.2D-01, 1.6D+00, 8.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.920178 4 Cl s 92 6.322972 4 Cl s
# 119 -4.452461 4 Cl dxx 124 -4.435213 4 Cl dzz
# 122 -4.399284 4 Cl dyy 109 -3.998430 4 Cl s
# 91 -3.667557 4 Cl s 113 -3.125690 4 Cl dxx
# 116 -3.120061 4 Cl dyy 118 -3.132705 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.607273D+00
# MO Center= 5.3D-01, -3.3D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.479644 4 Cl s 72 -2.893092 3 C s
# 43 -2.102781 2 C s 68 -2.062410 3 C s
# 92 1.656931 4 Cl s 205 1.371623 9 H s
# 124 -1.320083 4 Cl dzz 215 1.264099 10 H s
# 119 -1.251814 4 Cl dxx 41 1.162415 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803404D+00
# MO Center= 6.0D-01, -3.7D-01, 5.3D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.778648 3 C s 14 -2.340007 1 C s
# 43 -1.595577 2 C s 109 -1.577441 4 Cl s
# 38 -1.515151 2 C pz 42 -1.057033 2 C pz
# 67 -0.939194 3 C pz 215 -0.912901 10 H s
# 6 -0.896181 1 C s 9 -0.858044 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.950358D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.052105 2 C s 72 -3.312332 3 C s
# 39 -1.613417 2 C s 14 -1.578804 1 C s
# 205 -1.426475 9 H s 37 1.218230 2 C py
# 68 1.161348 3 C s 206 -1.095482 9 H s
# 109 1.053778 4 Cl s 10 1.017827 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036395D+00
# MO Center= 4.8D-01, -2.6D-01, 4.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.092686 2 C s 10 -0.965820 1 C s
# 65 0.893155 3 C px 184 0.811691 7 H s
# 224 0.764841 11 H s 43 -0.699439 2 C s
# 7 -0.644665 1 C px 68 -0.647284 3 C s
# 229 -0.638899 11 H pz 217 0.630813 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089836D+00
# MO Center= 4.7D-01, -9.9D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.116441 2 C s 14 -1.271389 1 C s
# 72 -1.177952 3 C s 134 -0.921956 5 O s
# 161 -0.833599 6 O py 45 0.773242 2 C py
# 162 0.776900 6 O pz 17 -0.758966 1 C pz
# 163 -0.717257 6 O s 214 0.712060 10 H s
#
# Vector 222 Occ=0.000000D+00 E= 5.133255D+00
# MO Center= 5.4D-01, -9.1D-01, -8.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.160767 2 C s 196 1.131932 8 H s
# 72 1.065819 3 C s 10 -1.011203 1 C s
# 15 0.927357 1 C px 16 -0.900380 1 C py
# 44 -0.899684 2 C px 161 0.861317 6 O py
# 65 -0.853841 3 C px 14 -0.836860 1 C s
#
# Vector 223 Occ=0.000000D+00 E= 5.189595D+00
# MO Center= -1.1D+00, -7.2D-01, -6.3D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.906475 1 C s 68 1.544979 3 C s
# 133 -1.543622 5 O pz 46 1.495017 2 C pz
# 129 1.172849 5 O pz 137 1.165675 5 O pz
# 42 -1.054302 2 C pz 10 -0.810768 1 C s
# 45 0.806570 2 C py 109 -0.787645 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.587150D+00
# MO Center= -1.1D+00, -7.3D-01, 3.8D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.507154 2 C s 131 1.547927 5 O px
# 134 -1.432909 5 O s 35 -1.279257 2 C s
# 53 -1.226591 2 C dxx 72 1.114496 3 C s
# 127 -1.055885 5 O px 36 0.950523 2 C px
# 132 0.902422 5 O py 148 0.834673 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617344D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.029627 1 C s 39 -1.357764 2 C s
# 162 1.267879 6 O pz 161 1.066052 6 O py
# 8 0.912516 1 C py 138 -0.877311 5 O s
# 158 -0.872203 6 O pz 6 -0.801252 1 C s
# 177 0.763997 6 O dxx 57 0.754126 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.991682D+00
# MO Center= -7.3D-01, -1.0D+00, -9.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.685745 2 C s 72 -1.977010 3 C s
# 39 -1.549945 2 C s 132 -1.317118 5 O py
# 160 -1.296486 6 O px 41 -1.199973 2 C py
# 234 1.089925 12 H s 204 -1.047166 9 H s
# 151 -1.034727 5 O dyy 244 -1.001283 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.011516D+00
# MO Center= -6.3D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.058307 2 C s 160 -1.446686 6 O px
# 244 -1.338149 13 H s 234 -1.295226 12 H s
# 132 1.214935 5 O py 56 -0.990687 2 C dyy
# 177 0.979470 6 O dxx 156 0.858880 6 O px
# 14 0.795622 1 C s 151 0.785532 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.918742D+00
# MO Center= -5.7D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.813091 2 C s 14 -2.005022 1 C s
# 10 -1.303185 1 C s 146 1.295086 5 O dyz
# 172 -1.067769 6 O dxy 72 -0.936365 3 C s
# 173 0.883483 6 O dxz 152 -0.812714 5 O dyz
# 45 0.787726 2 C py 41 0.766694 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.956455D+00
# MO Center= -6.7D-01, -1.2D+00, -9.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.398471 5 O dyz 43 1.192907 2 C s
# 72 -1.127212 3 C s 39 1.119223 2 C s
# 172 1.024415 6 O dxy 152 -0.901807 5 O dyz
# 173 -0.886250 6 O dxz 10 -0.795997 1 C s
# 178 -0.649660 6 O dxy 57 0.564590 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033340D+00
# MO Center= -6.3D-01, -1.2D+00, -9.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.394412 3 C s 144 1.255499 5 O dxz
# 10 -1.211067 1 C s 150 -0.897260 5 O dxz
# 43 -0.657050 2 C s 55 -0.627162 2 C dxz
# 172 -0.586425 6 O dxy 176 0.585493 6 O dzz
# 134 -0.575724 5 O s 174 -0.571053 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.055671D+00
# MO Center= -4.8D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.156740 1 C s 134 -1.037835 5 O s
# 144 -1.031932 5 O dxz 14 0.991873 1 C s
# 42 -0.798743 2 C pz 150 0.732562 5 O dxz
# 176 0.666119 6 O dzz 174 -0.657810 6 O dyy
# 72 -0.563376 3 C s 175 -0.515902 6 O dyz
#
# Vector 232 Occ=0.000000D+00 E= 7.127576D+00
# MO Center= -1.1D+00, -9.0D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.850742 2 C s 134 1.608681 5 O s
# 143 -1.442996 5 O dxy 43 -1.291271 2 C s
# 234 -1.222506 12 H s 136 1.146464 5 O py
# 149 1.104520 5 O dxy 10 -1.015411 1 C s
# 35 -0.928868 2 C s 54 0.862992 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.173997D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.943123 6 O s 14 -1.648706 1 C s
# 43 1.438873 2 C s 173 1.176745 6 O dxz
# 144 1.121048 5 O dxz 244 -0.996832 13 H s
# 179 -0.904735 6 O dxz 164 -0.887137 6 O px
# 175 -0.890975 6 O dyz 150 -0.870209 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.271829D+00
# MO Center= 1.4D-01, -1.6D+00, -2.0D+00, r^2= 7.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.398396 6 O s 43 -2.033728 2 C s
# 175 -1.543612 6 O dyz 181 1.423734 6 O dyz
# 6 -1.296446 1 C s 244 -1.212367 13 H s
# 14 1.135584 1 C s 166 1.114780 6 O pz
# 165 1.070385 6 O py 134 1.020279 5 O s
#
# Vector 235 Occ=0.000000D+00 E= 7.299514D+00
# MO Center= -1.2D+00, -8.6D-01, -2.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.405507 5 O s 43 -2.163603 2 C s
# 135 1.422673 5 O px 40 1.326482 2 C px
# 234 -1.307406 12 H s 35 -1.230679 2 C s
# 153 -1.107393 5 O dzz 143 1.056236 5 O dxy
# 138 1.030516 5 O s 68 -0.960833 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487471D+00
# MO Center= -1.2D+00, -9.0D-01, -3.2D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.457315 2 C s 234 -1.744078 12 H s
# 138 -1.731634 5 O s 135 -1.445281 5 O px
# 39 1.377215 2 C s 136 1.306041 5 O py
# 40 -1.120819 2 C px 151 1.082415 5 O dyy
# 109 -0.990627 4 Cl s 145 -0.993163 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.496526D+00
# MO Center= -6.1D-02, -1.5D+00, -1.8D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.256944 2 C s 244 1.911262 13 H s
# 164 1.612014 6 O px 72 -1.416231 3 C s
# 14 -1.332777 1 C s 171 1.041901 6 O dxx
# 177 -1.036807 6 O dxx 10 -0.974496 1 C s
# 45 0.949227 2 C py 250 0.947532 13 H px
#
# Vector 238 Occ=0.000000D+00 E= 8.757190D+00
# MO Center= 4.8D-01, 6.8D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.088121 3 C s 64 6.005566 3 C s
# 76 -3.130873 3 C dxx 79 -3.124205 3 C dyy
# 81 -3.118573 3 C dzz 82 -2.754858 3 C dxx
# 87 -2.738072 3 C dzz 85 -2.686934 3 C dyy
# 10 -2.082394 1 C s 72 1.929910 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.840198D+00
# MO Center= 3.6D-01, -7.0D-01, -4.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.754526 1 C s 39 -7.313031 2 C s
# 6 3.880841 1 C s 35 -3.359952 2 C s
# 68 2.943374 3 C s 27 -2.398398 1 C dyy
# 18 -2.340812 1 C dxx 21 -2.349088 1 C dyy
# 24 -2.332647 1 C dxx 29 -2.321417 1 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.843512D+00
# MO Center= 2.6D-01, -7.5D-01, -3.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.139764 2 C s 10 4.604170 1 C s
# 43 -4.158125 2 C s 6 4.127579 1 C s
# 14 4.070765 1 C s 35 4.067118 2 C s
# 56 -2.633691 2 C dyy 58 -2.499367 2 C dzz
# 47 -2.478976 2 C dxx 52 -2.483051 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434134D+01
# MO Center= 8.7D-02, 1.9D+00, 9.2D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.353116 4 Cl s 92 4.869519 4 Cl s
# 90 -3.142705 4 Cl s 113 -2.636911 4 Cl dxx
# 116 -2.644257 4 Cl dyy 118 -2.636574 4 Cl dzz
# 119 -2.111187 4 Cl dxx 124 -2.111888 4 Cl dzz
# 122 -2.077949 4 Cl dyy 109 -1.637104 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776708D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.702841 6 O s 163 6.195366 6 O s
# 43 -5.160153 2 C s 14 4.973268 1 C s
# 174 -3.306660 6 O dyy 176 -3.304601 6 O dzz
# 171 -3.286831 6 O dxx 167 -3.115406 6 O s
# 182 -2.719408 6 O dzz 180 -2.705278 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781838D+01
# MO Center= -1.4D+00, -7.7D-01, 1.1D-02, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.623992 5 O s 134 6.567058 5 O s
# 43 5.863577 2 C s 138 -3.908048 5 O s
# 142 -3.303644 5 O dxx 147 -3.313051 5 O dzz
# 145 -3.296339 5 O dyy 14 -3.046853 1 C s
# 148 -2.795701 5 O dxx 153 -2.775279 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602180D+01
# MO Center= 8.8D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.227756 4 Cl px 94 3.202591 4 Cl px
# 100 -2.306905 4 Cl px 103 1.267483 4 Cl px
# 99 -1.163719 4 Cl pz 96 -1.154643 4 Cl pz
# 102 0.831862 4 Cl pz 106 -0.618274 4 Cl px
# 105 -0.458401 4 Cl pz 98 0.449826 4 Cl py
#
# Vector 245 Occ=0.000000D+00 E= 2.615220D+01
# MO Center= 8.8D-02, 1.9D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.446498 2 C s 99 -3.262522 4 Cl pz
# 96 -3.240882 4 Cl pz 102 2.353748 4 Cl pz
# 72 -2.040300 3 C s 39 -1.875700 2 C s
# 14 -1.818104 1 C s 105 -1.329285 4 Cl pz
# 97 -1.123345 4 Cl px 94 -1.115963 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717962D+01
# MO Center= 9.6D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.524360 4 Cl py 98 3.514264 4 Cl py
# 101 -2.754448 4 Cl py 104 2.020166 4 Cl py
# 39 1.767798 2 C s 68 1.743725 3 C s
# 93 -1.147792 4 Cl s 70 0.903332 3 C py
# 92 0.783554 4 Cl s 134 -0.710321 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504667D+01
# MO Center= 4.2D-01, -2.6D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.701826 3 C s 64 5.183722 3 C s
# 39 4.405599 2 C s 60 -4.223598 3 C s
# 43 -3.507749 2 C s 14 3.024583 1 C s
# 85 -2.874789 3 C dyy 87 -2.720815 3 C dzz
# 82 -2.705602 3 C dxx 79 -2.611288 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550715D+01
# MO Center= 5.0D-01, -6.4D-01, -7.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.331372 1 C s 39 6.810958 2 C s
# 6 4.689303 1 C s 2 -3.865100 1 C s
# 68 -3.619734 3 C s 14 3.531281 1 C s
# 43 -3.075156 2 C s 24 -2.670221 1 C dxx
# 29 -2.667365 1 C dzz 27 -2.487514 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587668D+01
# MO Center= 1.9D-01, -7.2D-01, -1.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.638934 2 C s 10 -7.065124 1 C s
# 68 -3.880985 3 C s 31 -3.747645 2 C s
# 35 3.762213 2 C s 56 -3.019303 2 C dyy
# 53 -2.888017 2 C dxx 58 -2.833006 2 C dzz
# 2 2.429724 1 C s 50 -2.323250 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.730964D+01
# MO Center= 8.3D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.933903 6 O s 159 5.143726 6 O s
# 14 4.801130 1 C s 43 -4.471803 2 C s
# 155 -4.178817 6 O s 167 -3.247349 6 O s
# 154 2.606787 6 O s 180 -2.373495 6 O dyy
# 182 -2.381759 6 O dzz 177 -2.354739 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771732D+01
# MO Center= -1.3D+00, -8.3D-01, -1.3D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.489641 2 C s 134 6.474873 5 O s
# 130 5.106008 5 O s 14 -4.390153 1 C s
# 138 -4.258759 5 O s 126 -4.210972 5 O s
# 125 2.613795 5 O s 148 -2.508264 5 O dxx
# 151 -2.464856 5 O dyy 153 -2.470562 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211144D+02
# MO Center= 8.7D-02, 1.9D+00, 9.2D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979113 4 Cl s 90 -1.766595 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201070 4 Cl s
# 92 1.088644 4 Cl s 91 0.776469 4 Cl s
# 113 -0.623604 4 Cl dxx 116 -0.625004 4 Cl dyy
# 118 -0.623528 4 Cl dzz 119 -0.469048 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.03743013 y = 0.10974380 z = 0.04807145
#
# moments of inertia (a.u.)
# ------------------
# 1222.127318363505 -46.327699213355 19.963836481304
# -46.327699213355 722.060584524410 -446.118307768168
# 19.963836481304 -446.118307768168 868.526383892686
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.214552 0.490048 0.490048 -0.765544
# 1 0 1 0 0.133293 -0.310996 -0.310996 0.755284
# 1 0 0 1 0.590659 -0.344937 -0.344937 1.280533
#
# 2 2 0 0 -31.918165 -70.120690 -70.120690 108.323214
# 2 1 1 0 -1.147177 -11.452547 -11.452547 21.757916
# 2 1 0 1 2.917868 5.422752 5.422752 -7.927635
# 2 0 2 0 -36.671551 -192.868002 -192.868002 349.064453
# 2 0 1 1 -3.908415 -114.312915 -114.312915 224.717414
# 2 0 0 2 -34.593554 -164.277417 -164.277417 293.961281
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.249544 -1.239923 -2.185917 -0.000047 0.000191 -0.000035
# 2 C -0.063834 -1.560516 0.362272 0.000406 -0.000054 -0.000094
# 3 C 0.884406 0.196285 2.424057 -0.000165 0.000136 -0.000094
# 4 Cl 0.164756 3.503120 1.747656 0.000060 -0.000096 -0.000008
# 5 O -2.739374 -1.419848 0.063335 -0.000208 0.000003 0.000289
# 6 O 0.393480 -3.076482 -3.939534 0.000051 -0.000063 0.000027
# 7 H 3.279928 -1.523339 -1.976486 -0.000077 0.000002 0.000074
# 8 H 0.941689 0.675451 -2.904391 0.000032 -0.000055 0.000045
# 9 H 0.294935 -3.484553 1.023557 -0.000047 0.000109 -0.000019
# 10 H 2.921821 0.079952 2.643263 -0.000025 -0.000100 0.000095
# 11 H -0.037889 -0.210581 4.208825 0.000044 -0.000014 -0.000062
# 12 H -3.193325 0.334756 -0.141334 0.000071 -0.000116 -0.000184
# 13 H -1.427110 -3.073885 -3.875928 -0.000095 0.000057 -0.000032
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 98.19 |
# ----------------------------------------
# | WALL | 0.12 | 98.16 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 10 -729.30248398 -2.1D-06 0.00012 0.00005 0.00155 0.00469 4100.5
# ok ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52647 -0.00012
# 2 Stretch 1 6 1.41805 0.00002
# 3 Stretch 1 7 1.09050 -0.00007
# 4 Stretch 1 8 1.09472 -0.00007
# 5 Stretch 2 3 1.51870 -0.00012
# 6 Stretch 2 5 1.42659 0.00012
# 7 Stretch 2 9 1.09323 -0.00012
# 8 Stretch 3 4 1.82628 -0.00010
# 9 Stretch 3 10 1.08612 -0.00001
# 10 Stretch 3 11 1.08469 -0.00007
# 11 Stretch 5 12 0.96516 -0.00011
# 12 Stretch 6 13 0.96400 0.00009
# 13 Bend 1 2 3 114.59214 -0.00002
# 14 Bend 1 2 5 110.37228 0.00002
# 15 Bend 1 2 9 107.89067 0.00004
# 16 Bend 1 6 13 107.18379 -0.00002
# 17 Bend 2 1 6 110.88285 -0.00001
# 18 Bend 2 1 7 110.09249 -0.00006
# 19 Bend 2 1 8 109.99523 0.00002
# 20 Bend 2 3 4 112.13812 0.00000
# 21 Bend 2 3 10 111.71640 -0.00000
# 22 Bend 2 3 11 110.81547 -0.00001
# 23 Bend 2 5 12 108.03845 -0.00002
# 24 Bend 3 2 5 112.06368 0.00000
# 25 Bend 3 2 9 106.42547 -0.00001
# 26 Bend 4 3 10 106.39363 0.00001
# 27 Bend 4 3 11 105.48702 0.00002
# 28 Bend 5 2 9 104.85920 -0.00003
# 29 Bend 6 1 7 106.67852 0.00004
# 30 Bend 6 1 8 111.08374 -0.00000
# 31 Bend 7 1 8 108.01428 0.00001
# 32 Bend 10 3 11 110.02351 -0.00002
# 33 Torsion 1 2 3 4 66.07962 -0.00003
# 34 Torsion 1 2 3 10 -53.26152 -0.00004
# 35 Torsion 1 2 3 11 -176.33508 -0.00001
# 36 Torsion 1 2 5 12 -76.99969 0.00008
# 37 Torsion 2 1 6 13 48.53730 0.00004
# 38 Torsion 3 2 1 6 175.43626 0.00001
# 39 Torsion 3 2 1 7 57.61944 0.00000
# 40 Torsion 3 2 1 8 -61.29634 0.00002
# 41 Torsion 3 2 5 12 52.01472 0.00007
# 42 Torsion 4 3 2 5 -60.69008 -0.00004
# 43 Torsion 4 3 2 9 -174.76746 0.00000
# 44 Torsion 5 2 1 6 -56.92894 0.00002
# 45 Torsion 5 2 1 7 -174.74576 0.00001
# 46 Torsion 5 2 1 8 66.33846 0.00002
# 47 Torsion 5 2 3 10 179.96877 -0.00006
# 48 Torsion 5 2 3 11 56.89521 -0.00002
# 49 Torsion 6 1 2 9 57.10828 0.00001
# 50 Torsion 7 1 2 9 -60.70853 0.00000
# 51 Torsion 7 1 6 13 168.41454 -0.00001
# 52 Torsion 8 1 2 9 -179.62431 0.00002
# 53 Torsion 8 1 6 13 -74.10095 0.00003
# 54 Torsion 9 2 3 10 65.89139 -0.00001
# 55 Torsion 9 2 3 11 -57.18217 0.00002
# 56 Torsion 9 2 5 12 167.05192 0.00004
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 4100.1
# Time prior to 1st pass: 4100.1
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024775196 -1.04D+03 7.88D-05 5.76D-05 4133.6
# d= 0,ls=0.0,diis 2 -729.3024864637 -8.94D-06 1.08D-05 1.14D-06 4167.2
# d= 0,ls=0.0,diis 3 -729.3024864829 -1.92D-08 5.42D-06 1.36D-06 4200.7
#
#
# Total DFT energy = -729.302486482908
# One electron energy = -1616.317448535655
# Coulomb energy = 641.870022243636
# Exchange-Corr. energy = -64.376813398175
# Nuclear repulsion energy = 309.521753207285
#
# Numeric. integr. density = 57.999969465709
#
# Total iterative time = 100.6s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015597D+02
# MO Center= 8.4D-02, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915295D+01
# MO Center= -1.4D+00, -7.5D-01, 3.2D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037234 5 O s 43 0.034782 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913416D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463334 6 O s
# 43 -0.038000 2 C s 163 0.034515 6 O s
# 14 0.034263 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025318D+01
# MO Center= 4.2D-01, 9.9D-03, 1.2D+00, r^2= 2.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.535648 3 C s 60 0.429554 3 C s
# 30 0.180432 2 C s 31 0.144643 2 C s
# 68 0.061143 3 C s 39 0.029812 2 C s
# 64 0.029375 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025279D+01
# MO Center= 1.7D-02, -7.3D-01, 3.0D-01, r^2= 2.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.535752 2 C s 31 0.429265 2 C s
# 59 -0.180473 3 C s 60 -0.144620 3 C s
# 39 0.083962 2 C s 68 -0.032085 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023034D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453001 1 C s
# 10 0.071445 1 C s 6 0.028629 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473823D+00
# MO Center= 8.4D-02, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500755 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.238058D+00
# MO Center= 8.4D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.183086 4 Cl py 98 0.319920 4 Cl py
# 94 -0.260039 4 Cl px 96 -0.232715 4 Cl pz
# 97 -0.070315 4 Cl px 99 -0.062925 4 Cl pz
# 101 0.050813 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228814D+00
# MO Center= 8.4D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.893556 4 Cl px 96 0.776114 4 Cl pz
# 95 0.349075 4 Cl py 97 0.241548 4 Cl px
# 99 0.209803 4 Cl pz 98 0.094366 4 Cl py
# 100 0.037756 4 Cl px 102 0.032785 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228383D+00
# MO Center= 8.4D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.930659 4 Cl pz 94 -0.810277 4 Cl px
# 99 0.251575 4 Cl pz 97 -0.219032 4 Cl px
# 102 0.039285 4 Cl pz 100 -0.034208 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057340D+00
# MO Center= -9.3D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.447904 5 O s 134 0.296293 5 O s
# 159 0.204588 6 O s 35 0.159303 2 C s
# 126 -0.151709 5 O s 163 0.132834 6 O s
# 125 -0.098420 5 O s 6 0.092833 1 C s
# 233 0.079465 12 H s 155 -0.069577 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026243D+00
# MO Center= -1.4D-01, -1.3D+00, -1.5D+00, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.468871 6 O s 163 0.301775 6 O s
# 130 -0.233840 5 O s 155 -0.157654 6 O s
# 134 -0.155959 5 O s 6 0.123799 1 C s
# 154 -0.102224 6 O s 43 -0.100720 2 C s
# 243 0.082988 13 H s 126 0.078797 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.723694D-01
# MO Center= 1.8D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.556369 4 Cl s 91 -0.311656 4 Cl s
# 64 0.270268 3 C s 93 0.211342 4 Cl s
# 90 -0.172743 4 Cl s 130 -0.101763 5 O s
# 109 0.095382 4 Cl s 60 -0.094871 3 C s
# 35 0.087440 2 C s 89 0.084607 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754848D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.342940 4 Cl s 35 -0.306456 2 C s
# 6 -0.210698 1 C s 91 -0.190798 4 Cl s
# 64 -0.168674 3 C s 43 0.144842 2 C s
# 93 0.143794 4 Cl s 130 0.136104 5 O s
# 159 0.111111 6 O s 31 0.108413 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.936898D-01
# MO Center= 4.4D-01, -2.6D-01, -7.9D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318465 1 C s 64 -0.291559 3 C s
# 92 0.232236 4 Cl s 91 -0.130483 4 Cl s
# 159 -0.127810 6 O s 93 0.121440 4 Cl s
# 68 -0.113044 3 C s 2 -0.110064 1 C s
# 38 -0.109734 2 C pz 60 0.099830 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.279865D-01
# MO Center= -1.6D-01, -5.1D-01, 1.7D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252351 2 C s 64 -0.206672 3 C s
# 43 -0.179805 2 C s 6 -0.167983 1 C s
# 92 0.158119 4 Cl s 131 0.140940 5 O px
# 132 -0.128027 5 O py 234 -0.101841 12 H s
# 93 0.098762 4 Cl s 127 0.095770 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.409774D-01
# MO Center= -2.5D-02, -8.7D-01, -7.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.207405 6 O px 156 0.143431 6 O px
# 43 0.137134 2 C s 164 0.134042 6 O px
# 244 -0.130055 13 H s 132 -0.120669 5 O py
# 8 -0.115102 1 C py 9 -0.113065 1 C pz
# 37 -0.112056 2 C py 67 0.107298 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.105427D-01
# MO Center= -1.4D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.169883 5 O px 36 0.157637 2 C px
# 135 -0.130634 5 O px 127 -0.115391 5 O px
# 132 0.115116 5 O py 234 0.110973 12 H s
# 8 -0.109138 1 C py 32 0.107795 2 C px
# 194 -0.106209 8 H s 204 0.098462 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.016964D-01
# MO Center= 1.4D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.204625 3 C px 214 0.162455 10 H s
# 61 0.145271 3 C px 14 -0.125216 1 C s
# 38 -0.124239 2 C pz 69 0.124769 3 C px
# 134 0.121005 5 O s 213 0.120508 10 H s
# 37 -0.114692 2 C py 132 -0.114874 5 O py
#
# Vector 20 Occ=2.000000D+00 E=-4.628166D-01
# MO Center= 2.2D-01, -4.1D-01, -4.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.151219 4 Cl py 8 0.148404 1 C py
# 160 -0.136554 6 O px 162 -0.116633 6 O pz
# 7 0.113209 1 C px 194 0.105007 8 H s
# 4 0.102594 1 C py 67 0.102412 3 C pz
# 95 -0.098091 4 Cl py 244 0.096981 13 H s
#
# Vector 21 Occ=2.000000D+00 E=-4.594371D-01
# MO Center= 1.5D-01, -3.8D-01, 2.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.163798 3 C pz 224 0.151471 11 H s
# 162 0.120265 6 O pz 65 -0.116388 3 C px
# 7 -0.114816 1 C px 63 0.114067 3 C pz
# 223 0.114169 11 H s 71 0.113488 3 C pz
# 166 0.100370 6 O pz 38 -0.099279 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.359171D-01
# MO Center= 5.4D-01, -1.9D-01, -3.8D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.223987 4 Cl py 161 0.170988 6 O py
# 7 -0.156158 1 C px 184 -0.147694 7 H s
# 95 -0.146224 4 Cl py 66 -0.134817 3 C py
# 165 0.134907 6 O py 9 -0.133521 1 C pz
# 93 0.126558 4 Cl s 157 0.116055 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042570D-01
# MO Center= -1.7D-01, -1.2D-01, 2.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.270050 4 Cl py 131 0.190917 5 O px
# 95 -0.175338 4 Cl py 135 0.156667 5 O px
# 101 0.130923 4 Cl py 127 0.129817 5 O px
# 107 0.126512 4 Cl py 93 0.116442 4 Cl s
# 161 -0.114551 6 O py 66 -0.105118 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.669223D-01
# MO Center= -3.2D-01, -6.6D-01, -1.4D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.260631 2 C s 72 -0.204058 3 C s
# 132 0.189700 5 O py 204 0.162323 9 H s
# 37 -0.160074 2 C py 162 -0.160120 6 O pz
# 136 0.152704 5 O py 134 -0.149664 5 O s
# 166 -0.142092 6 O pz 128 0.133312 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.541475D-01
# MO Center= -1.3D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.185180 6 O px 163 -0.185478 6 O s
# 133 0.173695 5 O pz 162 0.159958 6 O pz
# 137 0.158162 5 O pz 164 -0.141815 6 O px
# 166 0.137338 6 O pz 159 -0.131432 6 O s
# 156 -0.130251 6 O px 161 0.126611 6 O py
#
# Vector 26 Occ=2.000000D+00 E=-3.281536D-01
# MO Center= -4.1D-02, 1.2D+00, 6.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.407124 2 C s 105 0.406613 4 Cl pz
# 108 0.282640 4 Cl pz 96 -0.253179 4 Cl pz
# 103 0.227899 4 Cl px 102 0.191678 4 Cl pz
# 72 -0.181088 3 C s 106 0.160388 4 Cl px
# 104 0.156382 4 Cl py 14 -0.144421 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.211916D-01
# MO Center= 1.1D-01, 1.3D+00, 6.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.419973 4 Cl px 106 0.290654 4 Cl px
# 105 -0.282513 4 Cl pz 94 -0.260824 4 Cl px
# 100 0.197799 4 Cl px 108 -0.197666 4 Cl pz
# 96 0.175944 4 Cl pz 102 -0.133655 4 Cl pz
# 196 0.114303 8 H s 43 -0.101717 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.146659D-01
# MO Center= -4.9D-01, -4.4D-01, -2.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.302919 5 O pz 137 0.292821 5 O pz
# 129 0.209607 5 O pz 103 -0.205796 4 Cl px
# 72 0.200307 3 C s 43 -0.164650 2 C s
# 161 -0.157995 6 O py 106 -0.145277 4 Cl px
# 165 -0.136819 6 O py 94 0.127232 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.805875D-01
# MO Center= 6.0D-02, -9.5D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.281475 2 C s 162 0.249753 6 O pz
# 166 0.245061 6 O pz 161 -0.223760 6 O py
# 165 -0.209388 6 O py 14 -0.205279 1 C s
# 158 0.172958 6 O pz 105 0.159872 4 Cl pz
# 157 -0.154161 6 O py 137 -0.143470 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.856369D-02
# MO Center= 2.3D-01, 6.8D-01, 9.7D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.785632 3 C s 109 -2.211204 4 Cl s
# 43 -1.196623 2 C s 74 1.105672 3 C py
# 111 0.881041 4 Cl py 216 -0.782298 10 H s
# 196 0.616331 8 H s 68 0.559581 3 C s
# 45 -0.530549 2 C py 226 -0.488036 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.582108D-02
# MO Center= 2.9D-01, -2.0D-01, 7.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.319856 1 C s 72 3.175289 3 C s
# 43 -1.500405 2 C s 226 -1.193859 11 H s
# 206 -0.942957 9 H s 216 -0.928455 10 H s
# 45 -0.788933 2 C py 196 -0.703882 8 H s
# 186 -0.541932 7 H s 236 -0.492813 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.083261D-03
# MO Center= -4.0D-01, -2.6D-02, -5.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.587687 10 H s 72 1.276894 3 C s
# 109 -1.114765 4 Cl s 73 -1.041482 3 C px
# 246 -0.998401 13 H s 46 -0.944206 2 C pz
# 236 -0.868705 12 H s 111 0.633256 4 Cl py
# 186 0.596774 7 H s 196 -0.578306 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.149178D-02
# MO Center= 4.7D-01, -5.1D-01, 4.8D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.894289 1 C s 226 2.615657 11 H s
# 43 -2.420200 2 C s 186 -1.863315 7 H s
# 72 -1.365945 3 C s 73 1.116477 3 C px
# 45 -1.029932 2 C py 206 -0.973729 9 H s
# 216 -0.882405 10 H s 236 0.797122 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.342161D-02
# MO Center= 3.9D-01, -1.3D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.925212 9 H s 45 2.313188 2 C py
# 43 -1.990971 2 C s 216 -1.272717 10 H s
# 196 -0.967223 8 H s 186 -0.928464 7 H s
# 205 0.766997 9 H s 73 0.682530 3 C px
# 14 0.672587 1 C s 236 -0.613470 12 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.520750D-02
# MO Center= 2.5D-01, 5.3D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.476719 1 C s 43 -7.958431 2 C s
# 196 -4.084670 8 H s 226 -3.404027 11 H s
# 216 2.963315 10 H s 45 -1.956723 2 C py
# 72 1.954477 3 C s 73 -1.833816 3 C px
# 236 1.614020 12 H s 15 -1.373509 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.779907D-02
# MO Center= 6.6D-01, -3.5D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.280142 2 C s 72 -11.600169 3 C s
# 216 3.260046 10 H s 186 -2.887184 7 H s
# 75 2.624660 3 C pz 45 2.164210 2 C py
# 246 1.720729 13 H s 15 1.589026 1 C px
# 109 1.335152 4 Cl s 236 -1.256446 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.778151D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.987884 9 H s 186 3.895042 7 H s
# 196 -3.433510 8 H s 43 3.394003 2 C s
# 226 3.216786 11 H s 45 -2.766282 2 C py
# 14 -2.406666 1 C s 75 -1.570924 3 C pz
# 16 1.420447 1 C py 17 -1.374597 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.358880D-02
# MO Center= 5.2D-01, -3.1D-01, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.180146 3 C s 43 -8.750187 2 C s
# 44 -2.730572 2 C px 75 -2.505848 3 C pz
# 186 -2.375917 7 H s 15 2.066157 1 C px
# 45 -1.870536 2 C py 109 -1.864653 4 Cl s
# 196 1.725117 8 H s 73 -1.476564 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.096905D-02
# MO Center= 2.1D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.724368 3 C s 109 -4.437716 4 Cl s
# 43 -3.071808 2 C s 111 2.408796 4 Cl py
# 74 2.260409 3 C py 73 -1.452013 3 C px
# 226 -1.426114 11 H s 44 1.335792 2 C px
# 196 -1.313855 8 H s 206 1.214198 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.051288D-02
# MO Center= 2.5D-01, -3.2D-01, 3.8D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.780920 2 C s 14 -8.791713 1 C s
# 72 -7.092557 3 C s 45 5.221066 2 C py
# 206 3.556320 9 H s 75 2.670274 3 C pz
# 17 -2.589909 1 C pz 138 -2.589931 5 O s
# 73 2.230271 3 C px 15 2.043323 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.036679D-02
# MO Center= -1.2D-01, 3.4D-01, -1.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.833786 1 C s 43 -4.808731 2 C s
# 15 -3.615459 1 C px 17 3.398289 1 C pz
# 46 2.471506 2 C pz 167 -2.366692 6 O s
# 206 -1.947725 9 H s 72 -1.927838 3 C s
# 138 -1.649435 5 O s 45 -1.610508 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 9.550985D-02
# MO Center= -1.4D-01, -4.4D-01, -6.6D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.709831 2 C s 14 -8.963973 1 C s
# 72 -8.188530 3 C s 75 4.298780 3 C pz
# 16 2.861213 1 C py 167 2.404765 6 O s
# 186 2.364833 7 H s 216 -2.309166 10 H s
# 44 2.054886 2 C px 246 2.051683 13 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.001344D-01
# MO Center= 2.9D-01, -3.2D-01, 4.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.380544 7 H s 206 -4.330492 9 H s
# 14 4.221700 1 C s 43 3.782429 2 C s
# 216 -3.033188 10 H s 72 -2.722082 3 C s
# 75 2.547174 3 C pz 109 2.557949 4 Cl s
# 15 -2.274853 1 C px 17 2.237609 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089337D-01
# MO Center= 9.2D-01, -2.6D-01, 7.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.866508 3 C s 43 4.745125 2 C s
# 206 -3.416300 9 H s 45 -3.169980 2 C py
# 186 -2.933214 7 H s 15 2.701203 1 C px
# 14 -2.226445 1 C s 226 -2.152487 11 H s
# 216 -2.078293 10 H s 73 1.572305 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.121095D-01
# MO Center= -6.9D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -8.110175 3 C s 43 7.552831 2 C s
# 44 2.889340 2 C px 236 2.719240 12 H s
# 14 -2.519980 1 C s 110 1.822988 4 Cl px
# 206 -1.671306 9 H s 112 1.615585 4 Cl pz
# 109 1.266775 4 Cl s 73 -0.862574 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164188D-01
# MO Center= 7.5D-01, 1.7D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.702933 3 C s 43 -7.067338 2 C s
# 14 3.590248 1 C s 16 -3.549439 1 C py
# 216 -2.968657 10 H s 196 2.921073 8 H s
# 109 -2.728698 4 Cl s 186 -2.690174 7 H s
# 236 1.770528 12 H s 206 -1.659632 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.197430D-01
# MO Center= 3.0D-02, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.876994 2 C s 72 -17.694620 3 C s
# 46 9.612294 2 C pz 45 7.208835 2 C py
# 74 5.461530 3 C py 73 5.116219 3 C px
# 216 -3.886407 10 H s 14 -3.601619 1 C s
# 109 -2.420227 4 Cl s 186 2.381312 7 H s
#
# Vector 48 Occ=0.000000D+00 E= 1.262272D-01
# MO Center= 1.1D+00, -4.0D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.221695 3 C s 73 -5.514975 3 C px
# 226 -5.494136 11 H s 14 -5.215897 1 C s
# 216 4.922103 10 H s 45 -4.306164 2 C py
# 186 4.270198 7 H s 206 -3.833733 9 H s
# 43 3.197723 2 C s 44 2.988570 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.282018D-01
# MO Center= 1.6D-01, 1.4D-01, 2.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 -4.612100 8 H s 206 4.545809 9 H s
# 45 4.276783 2 C py 46 -4.264463 2 C pz
# 226 -3.720111 11 H s 73 -3.459883 3 C px
# 74 -3.436770 3 C py 109 3.447782 4 Cl s
# 17 -3.010574 1 C pz 43 2.950423 2 C s
#
# Vector 50 Occ=0.000000D+00 E= 1.382681D-01
# MO Center= 2.3D-02, 5.3D-01, -8.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.686279 1 C s 43 -22.873778 2 C s
# 46 9.759019 2 C pz 196 -8.483957 8 H s
# 15 -5.279915 1 C px 45 -3.561304 2 C py
# 74 3.204975 3 C py 167 -3.064649 6 O s
# 236 2.299494 12 H s 17 2.270154 1 C pz
#
# Vector 51 Occ=0.000000D+00 E= 1.441364D-01
# MO Center= 4.0D-01, -7.6D-01, 8.2D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.558049 2 C s 72 -31.911061 3 C s
# 206 -7.539122 9 H s 109 7.427850 4 Cl s
# 14 -5.027057 1 C s 226 4.707750 11 H s
# 44 4.347966 2 C px 196 -3.656156 8 H s
# 46 3.465509 2 C pz 17 -3.053016 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.498377D-01
# MO Center= 8.1D-01, -6.3D-01, 3.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.020571 3 C s 14 -16.360532 1 C s
# 45 -7.671676 2 C py 186 7.606083 7 H s
# 46 -6.872148 2 C pz 75 -6.842278 3 C pz
# 43 -6.758741 2 C s 17 -6.029969 1 C pz
# 226 5.948853 11 H s 216 -5.872639 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.650065D-01
# MO Center= 1.1D-01, -3.8D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.479901 2 C s 14 18.425284 1 C s
# 72 -8.338338 3 C s 46 7.541405 2 C pz
# 109 7.257323 4 Cl s 17 5.255864 1 C pz
# 138 4.156890 5 O s 45 -3.897155 2 C py
# 75 3.374942 3 C pz 226 -2.853970 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.741797D-01
# MO Center= 3.1D-01, -1.0D-01, -6.8D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.338554 2 C s 14 -20.697228 1 C s
# 72 -12.228658 3 C s 44 6.267625 2 C px
# 75 5.687075 3 C pz 74 5.538109 3 C py
# 17 -4.845725 1 C pz 196 -4.673534 8 H s
# 109 -4.638048 4 Cl s 10 -3.520870 1 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.771394D-01
# MO Center= 4.9D-01, -1.8D-01, 3.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.279483 2 C s 109 -14.900711 4 Cl s
# 14 -13.279909 1 C s 74 7.981849 3 C py
# 44 7.082443 2 C px 72 6.062791 3 C s
# 17 -5.160113 1 C pz 196 -4.836269 8 H s
# 111 4.568216 4 Cl py 16 4.260703 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.841402D-01
# MO Center= 2.3D-02, -9.5D-01, -9.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.463291 2 C s 14 -17.676528 1 C s
# 72 -13.329559 3 C s 45 8.281069 2 C py
# 15 5.188599 1 C px 186 -5.044636 7 H s
# 17 -4.158115 1 C pz 206 3.631111 9 H s
# 196 3.599811 8 H s 16 -2.625227 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.013517D-01
# MO Center= -1.4D-01, -4.4D-01, -3.6D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.803298 2 C s 72 -17.161619 3 C s
# 14 -4.805648 1 C s 46 4.712652 2 C pz
# 73 4.644236 3 C px 75 4.219608 3 C pz
# 45 3.811592 2 C py 216 -3.275135 10 H s
# 74 3.120974 3 C py 196 2.978659 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.176876D-01
# MO Center= 1.8D-01, -4.6D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.412766 2 C s 72 -20.102410 3 C s
# 74 7.477764 3 C py 109 -6.724928 4 Cl s
# 45 6.687243 2 C py 75 4.728596 3 C pz
# 46 4.535555 2 C pz 14 -4.289418 1 C s
# 44 3.864437 2 C px 10 3.379697 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.242169D-01
# MO Center= -3.7D-01, -2.5D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.603006 2 C s 14 -24.099526 1 C s
# 72 -17.537851 3 C s 109 7.225211 4 Cl s
# 46 -5.805558 2 C pz 39 -5.326601 2 C s
# 17 -4.655361 1 C pz 45 4.416577 2 C py
# 15 3.886111 1 C px 235 -3.354792 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.290489D-01
# MO Center= -2.2D-01, -7.1D-01, -5.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.613593 1 C s 43 -18.364361 2 C s
# 46 7.897407 2 C pz 72 -5.727674 3 C s
# 17 5.597427 1 C pz 109 -3.787175 4 Cl s
# 45 2.969500 2 C py 39 -2.469212 2 C s
# 75 2.463193 3 C pz 93 2.448223 4 Cl s
#
# Vector 61 Occ=0.000000D+00 E= 2.384102D-01
# MO Center= 5.2D-02, -7.6D-01, -7.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.127144 3 C s 43 15.116686 2 C s
# 14 -9.098729 1 C s 10 -5.828460 1 C s
# 46 5.796706 2 C pz 73 5.525586 3 C px
# 226 4.609758 11 H s 39 4.377570 2 C s
# 109 3.197029 4 Cl s 74 3.067812 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.491601D-01
# MO Center= 2.1D-01, -2.7D-01, 9.8D-03, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.864162 1 C s 43 -23.833796 2 C s
# 72 9.206974 3 C s 68 6.165492 3 C s
# 45 -5.533429 2 C py 39 -4.320743 2 C s
# 17 4.238093 1 C pz 15 -3.780976 1 C px
# 109 3.278046 4 Cl s 46 3.104500 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.557397D-01
# MO Center= -2.0D-01, -7.2D-01, -6.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.489693 3 C s 43 -17.797398 2 C s
# 109 -6.987658 4 Cl s 75 -5.618459 3 C pz
# 45 -4.896780 2 C py 44 -3.323999 2 C px
# 215 -2.221899 10 H s 138 2.081328 5 O s
# 39 -2.023852 2 C s 195 2.018261 8 H s
#
# Vector 64 Occ=0.000000D+00 E= 2.680239D-01
# MO Center= 7.7D-02, -9.1D-01, 4.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.096244 3 C s 14 -18.446169 1 C s
# 109 -8.255042 4 Cl s 46 -7.416525 2 C pz
# 206 7.034372 9 H s 45 6.298153 2 C py
# 43 -4.847391 2 C s 75 -4.260090 3 C pz
# 205 4.242958 9 H s 216 -4.161490 10 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.697045D-01
# MO Center= -6.9D-02, -3.1D-01, -8.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 27.047519 3 C s 14 -23.541281 1 C s
# 109 -8.142970 4 Cl s 46 -5.969732 2 C pz
# 17 -4.931797 1 C pz 75 -4.941638 3 C pz
# 195 4.306902 8 H s 45 -2.804056 2 C py
# 196 2.791047 8 H s 215 -2.758292 10 H s
#
# Vector 66 Occ=0.000000D+00 E= 2.914200D-01
# MO Center= 2.0D-01, -7.7D-01, -6.9D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.095795 3 C s 43 -25.315732 2 C s
# 109 -13.715343 4 Cl s 45 -5.817152 2 C py
# 15 -5.049539 1 C px 73 -4.726164 3 C px
# 75 -4.560808 3 C pz 225 -3.686950 11 H s
# 186 3.621240 7 H s 74 3.516394 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014925D-01
# MO Center= 2.5D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.846367 2 C s 14 -12.674243 1 C s
# 72 -8.546396 3 C s 17 -7.640313 1 C pz
# 44 6.775533 2 C px 74 5.275828 3 C py
# 196 -5.271619 8 H s 186 4.768817 7 H s
# 46 4.227429 2 C pz 15 -3.842222 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154700D-01
# MO Center= 1.8D-02, -7.5D-01, -2.8D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.998811 3 C s 109 -11.242311 4 Cl s
# 43 10.207295 2 C s 45 6.358582 2 C py
# 14 -5.456222 1 C s 46 -5.325498 2 C pz
# 206 4.403984 9 H s 215 -3.661871 10 H s
# 44 3.547468 2 C px 185 -3.396252 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.471101D-01
# MO Center= -2.9D-01, -1.7D+00, -4.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.875756 1 C s 43 -20.075469 2 C s
# 45 9.456446 2 C py 46 8.003017 2 C pz
# 206 7.321288 9 H s 72 -4.720578 3 C s
# 140 -4.688918 5 O py 186 -4.401608 7 H s
# 235 4.391794 12 H s 205 4.071992 9 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.485290D-01
# MO Center= -3.6D-01, -8.8D-01, 3.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.388505 2 C s 138 -9.172356 5 O s
# 186 -6.011922 7 H s 15 4.825671 1 C px
# 109 -4.787946 4 Cl s 45 4.630897 2 C py
# 16 -4.465925 1 C py 39 3.994636 2 C s
# 14 3.782468 1 C s 167 -3.689034 6 O s
#
# Vector 71 Occ=0.000000D+00 E= 3.537881D-01
# MO Center= -4.7D-01, -9.0D-01, -1.1D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.111258 2 C s 72 -12.508950 3 C s
# 167 12.092542 6 O s 14 -7.038982 1 C s
# 245 -6.817354 13 H s 46 5.351016 2 C pz
# 138 5.357942 5 O s 15 4.646654 1 C px
# 45 4.290266 2 C py 235 -4.162514 12 H s
#
# Vector 72 Occ=0.000000D+00 E= 3.729390D-01
# MO Center= -1.0D-01, -3.9D-01, -2.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.531691 2 C s 14 -20.403974 1 C s
# 138 -11.996529 5 O s 45 8.728711 2 C py
# 167 6.733736 6 O s 109 -5.142925 4 Cl s
# 206 4.946288 9 H s 72 -4.508176 3 C s
# 73 -4.456423 3 C px 46 -4.244345 2 C pz
#
# Vector 73 Occ=0.000000D+00 E= 3.820102D-01
# MO Center= 1.7D-01, 1.1D+00, 5.3D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.261906 3 C s 39 -9.059232 2 C s
# 14 -7.298784 1 C s 46 -4.703174 2 C pz
# 43 2.974793 2 C s 44 -2.862090 2 C px
# 35 2.682374 2 C s 196 2.476405 8 H s
# 74 -2.270988 3 C py 109 -2.247254 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.970801D-01
# MO Center= 5.2D-02, 4.6D-01, -1.3D-02, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.217748 1 C s 138 -5.941984 5 O s
# 39 5.214514 2 C s 72 5.116426 3 C s
# 109 -4.342661 4 Cl s 196 -3.714671 8 H s
# 15 -3.354258 1 C px 68 -3.013548 3 C s
# 46 2.836584 2 C pz 195 -2.508822 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081399D-01
# MO Center= 1.2D-01, 6.8D-01, 4.3D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.979882 1 C s 43 -10.639037 2 C s
# 45 -8.682803 2 C py 196 -5.730538 8 H s
# 73 -5.153343 3 C px 206 -4.908795 9 H s
# 39 4.707893 2 C s 15 -4.625654 1 C px
# 10 4.112036 1 C s 16 4.120990 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.255847D-01
# MO Center= 1.1D-01, 5.8D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.247678 2 C s 109 -7.540271 4 Cl s
# 14 -5.416275 1 C s 72 5.420996 3 C s
# 68 4.430075 3 C s 138 -3.647232 5 O s
# 74 3.276552 3 C py 45 3.219839 2 C py
# 215 -2.810535 10 H s 206 2.138188 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.377058D-01
# MO Center= 1.6D-01, 5.6D-01, 5.6D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.195122 2 C s 68 -6.637051 3 C s
# 43 -5.920621 2 C s 72 4.735856 3 C s
# 10 -4.344067 1 C s 46 -2.983850 2 C pz
# 75 -2.971847 3 C pz 235 -2.854792 12 H s
# 14 -2.575930 1 C s 138 2.506972 5 O s
#
# Vector 78 Occ=0.000000D+00 E= 4.529829D-01
# MO Center= 1.9D-01, 1.0D+00, 7.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.418335 1 C s 72 -10.797935 3 C s
# 43 -9.174376 2 C s 109 8.117564 4 Cl s
# 68 -4.950528 3 C s 45 -3.121501 2 C py
# 10 2.784815 1 C s 167 -2.728573 6 O s
# 138 2.693314 5 O s 46 2.436437 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.632238D-01
# MO Center= -1.6D-01, 8.3D-01, -1.2D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.214835 3 C s 68 6.000456 3 C s
# 43 -5.347505 2 C s 39 -4.240346 2 C s
# 138 3.755896 5 O s 235 -3.476170 12 H s
# 109 -2.530457 4 Cl s 64 -1.622740 3 C s
# 185 1.615233 7 H s 108 -1.568784 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.658201D-01
# MO Center= -1.1D-01, 1.2D+00, 8.8D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.108194 2 C s 72 -8.245518 3 C s
# 68 -3.447159 3 C s 14 -3.214861 1 C s
# 39 -3.089001 2 C s 75 3.071044 3 C pz
# 226 -2.618448 11 H s 216 2.546290 10 H s
# 10 2.495540 1 C s 73 -2.499543 3 C px
#
# Vector 81 Occ=0.000000D+00 E= 4.747543D-01
# MO Center= 2.9D-01, -5.0D-01, -2.3D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.337019 1 C s 43 -13.618374 2 C s
# 10 12.444039 1 C s 167 -7.929462 6 O s
# 39 -5.600027 2 C s 196 -4.405506 8 H s
# 68 -4.255013 3 C s 6 -3.715732 1 C s
# 45 -3.210424 2 C py 195 -2.982947 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.967788D-01
# MO Center= 5.0D-01, 5.7D-01, 4.5D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.572032 2 C s 72 -12.451615 3 C s
# 14 -11.739250 1 C s 68 -6.329282 3 C s
# 109 4.632953 4 Cl s 10 -3.899757 1 C s
# 17 -3.890560 1 C pz 45 3.627813 2 C py
# 226 3.546990 11 H s 225 3.301131 11 H s
#
# Vector 83 Occ=0.000000D+00 E= 5.087768D-01
# MO Center= 4.5D-01, -3.8D-01, 3.8D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.647222 3 C s 43 -18.801042 2 C s
# 39 5.313811 2 C s 68 -4.699242 3 C s
# 45 -4.595026 2 C py 14 3.063457 1 C s
# 46 -2.966225 2 C pz 42 2.753376 2 C pz
# 109 -2.301024 4 Cl s 11 -2.268839 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.218325D-01
# MO Center= 6.2D-01, -1.6D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.921164 2 C s 14 -17.287014 1 C s
# 72 -14.186753 3 C s 10 -12.296988 1 C s
# 68 -6.178654 3 C s 45 5.496618 2 C py
# 39 4.466438 2 C s 74 3.602839 3 C py
# 138 -3.557184 5 O s 167 3.553761 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.258218D-01
# MO Center= -3.0D-02, -3.2D-01, 4.2D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.251378 1 C s 43 -6.321315 2 C s
# 72 6.184383 3 C s 235 4.160925 12 H s
# 14 3.830991 1 C s 138 -3.783672 5 O s
# 225 3.065774 11 H s 45 -2.687908 2 C py
# 109 -2.314110 4 Cl s 206 -2.199313 9 H s
#
# Vector 86 Occ=0.000000D+00 E= 5.389230D-01
# MO Center= 3.5D-01, -3.8D-01, -1.6D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.150286 1 C s 93 4.041483 4 Cl s
# 68 3.925385 3 C s 245 -3.737041 13 H s
# 39 3.257422 2 C s 72 -2.948303 3 C s
# 216 2.945072 10 H s 10 -2.597533 1 C s
# 43 -2.209465 2 C s 185 1.877886 7 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.473426D-01
# MO Center= 2.6D-01, -2.6D-01, -6.0D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.596799 2 C s 72 -12.309277 3 C s
# 14 -11.172457 1 C s 39 8.023398 2 C s
# 45 5.705237 2 C py 109 -3.897103 4 Cl s
# 68 -3.629640 3 C s 138 -2.794181 5 O s
# 15 2.734867 1 C px 74 2.742316 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.545399D-01
# MO Center= 9.2D-02, -3.8D-01, 1.9D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.728536 2 C s 14 -10.036467 1 C s
# 39 -7.663257 2 C s 109 -7.204937 4 Cl s
# 10 6.740637 1 C s 45 4.497475 2 C py
# 138 -4.286183 5 O s 42 3.437801 2 C pz
# 235 2.996030 12 H s 46 -2.916749 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.766449D-01
# MO Center= 6.2D-02, 4.6D-02, 3.4D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.421201 3 C s 68 10.479346 3 C s
# 109 -8.294703 4 Cl s 43 -7.333135 2 C s
# 10 -7.234353 1 C s 225 -4.375440 11 H s
# 215 -4.108187 10 H s 45 -3.834405 2 C py
# 235 3.852532 12 H s 75 -3.523257 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.817962D-01
# MO Center= 5.1D-01, -3.9D-01, -4.5D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.448400 2 C s 72 -8.045132 3 C s
# 39 -6.985895 2 C s 14 -6.841945 1 C s
# 13 4.463981 1 C pz 45 3.291118 2 C py
# 15 3.098768 1 C px 93 3.063970 4 Cl s
# 40 -2.760961 2 C px 195 2.723068 8 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.921647D-01
# MO Center= 2.6D-02, -3.1D-01, 5.9D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.860483 3 C s 43 9.717265 2 C s
# 14 -9.228856 1 C s 68 8.700621 3 C s
# 45 7.854090 2 C py 39 -7.243959 2 C s
# 93 -5.558551 4 Cl s 215 -5.093253 10 H s
# 46 -4.848429 2 C pz 109 -4.074809 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.028851D-01
# MO Center= 5.4D-01, -6.2D-01, 4.7D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.672289 1 C s 10 11.903276 1 C s
# 43 -6.923745 2 C s 39 -4.610861 2 C s
# 185 -4.015115 7 H s 72 3.779040 3 C s
# 225 -3.744863 11 H s 138 -3.494000 5 O s
# 245 -3.226395 13 H s 6 -2.820483 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.183846D-01
# MO Center= 4.4D-02, -4.0D-01, 1.3D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.972540 2 C s 72 -11.410394 3 C s
# 14 -10.691060 1 C s 39 10.485459 2 C s
# 205 -6.216889 9 H s 93 -4.128703 4 Cl s
# 206 -3.919758 9 H s 109 3.777607 4 Cl s
# 10 -3.655972 1 C s 235 -3.227872 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.275037D-01
# MO Center= 3.5D-01, -1.0D-01, -1.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.759564 1 C s 43 -9.666924 2 C s
# 68 6.879616 3 C s 46 6.022994 2 C pz
# 93 5.157580 4 Cl s 72 -4.767724 3 C s
# 17 4.089902 1 C pz 42 -3.625972 2 C pz
# 109 -3.631993 4 Cl s 74 3.171037 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.455994D-01
# MO Center= 3.2D-01, -5.7D-01, -3.6D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.878108 3 C s 43 18.207467 2 C s
# 109 6.213445 4 Cl s 14 -4.205081 1 C s
# 75 3.711357 3 C pz 215 3.630408 10 H s
# 44 3.346202 2 C px 138 -3.199007 5 O s
# 11 -2.962625 1 C px 12 2.627296 1 C py
#
# Vector 96 Occ=0.000000D+00 E= 6.515899D-01
# MO Center= 2.2D-01, 5.7D-02, -2.2D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.988368 1 C s 39 5.775661 2 C s
# 10 4.635748 1 C s 167 -4.515262 6 O s
# 72 4.432197 3 C s 195 -4.388530 8 H s
# 109 -3.524234 4 Cl s 205 -2.744761 9 H s
# 93 2.598160 4 Cl s 68 -2.185214 3 C s
#
# Vector 97 Occ=0.000000D+00 E= 6.744463D-01
# MO Center= 1.9D-01, -5.5D-02, 1.0D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.250051 1 C s 39 14.006298 2 C s
# 43 -13.153955 2 C s 72 -10.653997 3 C s
# 109 8.620852 4 Cl s 93 -4.611127 4 Cl s
# 17 4.296550 1 C pz 74 -3.975384 3 C py
# 44 -3.624047 2 C px 35 -3.275737 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.900420D-01
# MO Center= 4.0D-02, -5.5D-01, -3.9D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.701680 1 C s 167 -9.248265 6 O s
# 68 7.068163 3 C s 138 -6.691087 5 O s
# 43 4.874764 2 C s 6 -4.007063 1 C s
# 40 -3.903363 2 C px 245 3.783335 13 H s
# 72 3.624005 3 C s 45 -3.253721 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.038063D-01
# MO Center= 1.1D-02, -3.7D-01, 6.9D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.027203 3 C s 43 -17.794432 2 C s
# 39 16.518405 2 C s 68 -9.232507 3 C s
# 138 -4.845004 5 O s 109 -4.593870 4 Cl s
# 46 -4.544947 2 C pz 35 -4.415118 2 C s
# 14 -3.976551 1 C s 75 -3.927797 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.277745D-01
# MO Center= -6.7D-02, -7.1D-01, -6.4D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.597354 2 C s 14 -7.701963 1 C s
# 10 6.384745 1 C s 72 -5.363518 3 C s
# 39 -3.205164 2 C s 45 2.743574 2 C py
# 17 -2.641744 1 C pz 46 -2.282701 2 C pz
# 235 -2.256399 12 H s 163 -2.208253 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.471820D-01
# MO Center= -5.4D-03, 8.8D-02, 6.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.547464 2 C s 43 -6.952946 2 C s
# 138 -6.809001 5 O s 14 6.551895 1 C s
# 72 4.330241 3 C s 10 4.282951 1 C s
# 167 -4.042710 6 O s 235 2.972190 12 H s
# 68 2.937143 3 C s 69 -2.456799 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.150120D-01
# MO Center= -3.6D-01, -1.3D-01, 1.4D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -10.299935 2 C s 10 10.062611 1 C s
# 68 5.862948 3 C s 14 5.560350 1 C s
# 72 -4.551952 3 C s 43 -4.474139 2 C s
# 6 -2.893002 1 C s 167 -2.771357 6 O s
# 109 2.117858 4 Cl s 93 -2.101607 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.388615D-01
# MO Center= -1.5D-02, 3.6D-01, 4.1D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.264048 3 C s 43 6.699688 2 C s
# 93 -6.706872 4 Cl s 138 -4.367205 5 O s
# 68 3.774359 3 C s 45 3.745228 2 C py
# 41 2.786858 2 C py 92 2.598725 4 Cl s
# 40 -2.379940 2 C px 167 2.389115 6 O s
#
# Vector 104 Occ=0.000000D+00 E= 8.516041D-01
# MO Center= 3.1D-01, -2.1D-01, -2.1D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.103156 2 C s 10 -10.275717 1 C s
# 93 -5.791901 4 Cl s 72 -3.883103 3 C s
# 68 3.264698 3 C s 35 -3.228122 2 C s
# 6 2.501912 1 C s 13 -2.442800 1 C pz
# 43 2.239784 2 C s 92 2.162030 4 Cl s
#
# Vector 105 Occ=0.000000D+00 E= 8.585968D-01
# MO Center= -3.3D-02, 1.3D-01, 2.5D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.103367 3 C s 39 -7.649444 2 C s
# 14 4.305489 1 C s 45 -3.909295 2 C py
# 43 -3.836991 2 C s 64 -3.270759 3 C s
# 41 -3.024963 2 C py 167 -2.983154 6 O s
# 71 -2.365506 3 C pz 206 -2.137159 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.034585D-01
# MO Center= 1.2D-01, -7.0D-01, -3.3D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.623582 1 C s 43 -6.501008 2 C s
# 72 5.685289 3 C s 39 -5.264212 2 C s
# 14 4.171651 1 C s 42 3.798707 2 C pz
# 45 -3.327894 2 C py 6 -3.226289 1 C s
# 167 -3.162726 6 O s 68 -2.997704 3 C s
#
# Vector 107 Occ=0.000000D+00 E= 9.192324D-01
# MO Center= -1.1D-01, -4.4D-01, 8.7D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.828032 2 C s 68 -5.894585 3 C s
# 138 -5.014403 5 O s 10 -4.856077 1 C s
# 45 4.003313 2 C py 93 3.885226 4 Cl s
# 43 3.521651 2 C s 134 2.799211 5 O s
# 109 -2.636299 4 Cl s 41 2.614084 2 C py
#
# Vector 108 Occ=0.000000D+00 E= 9.356302D-01
# MO Center= 3.1D-01, -5.0D-01, -3.4D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.680386 2 C s 72 -5.120742 3 C s
# 14 -4.181873 1 C s 40 -2.488563 2 C px
# 167 2.479618 6 O s 93 2.466621 4 Cl s
# 134 -2.383690 5 O s 11 2.061026 1 C px
# 13 1.782774 1 C pz 71 1.705331 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.877041D-01
# MO Center= -2.1D-01, -8.7D-01, -6.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.304313 2 C s 72 5.934695 3 C s
# 109 -4.521352 4 Cl s 42 -3.212183 2 C pz
# 138 -3.112775 5 O s 10 -3.023910 1 C s
# 13 -2.804108 1 C pz 41 2.711213 2 C py
# 167 -2.469518 6 O s 45 2.346264 2 C py
#
# Vector 110 Occ=0.000000D+00 E= 1.002037D+00
# MO Center= 2.9D-01, -4.9D-01, -1.5D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.034177 3 C s 10 5.076568 1 C s
# 68 -3.838985 3 C s 43 -3.595328 2 C s
# 12 -3.571908 1 C py 134 -3.435656 5 O s
# 14 3.029534 1 C s 167 -2.731105 6 O s
# 69 2.658131 3 C px 163 -2.256905 6 O s
#
# Vector 111 Occ=0.000000D+00 E= 1.026843D+00
# MO Center= -2.0D-01, -5.1D-01, -6.0D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.780735 2 C s 138 -6.118961 5 O s
# 14 -3.350587 1 C s 167 -3.129637 6 O s
# 40 -3.091972 2 C px 45 2.742284 2 C py
# 109 -2.601442 4 Cl s 72 2.515866 3 C s
# 46 -2.492362 2 C pz 71 -2.072293 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.039078D+00
# MO Center= -4.0D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.724413 2 C s 14 -9.010708 1 C s
# 10 -4.853019 1 C s 39 4.842561 2 C s
# 93 -3.852156 4 Cl s 46 -3.745783 2 C pz
# 163 2.866167 6 O s 134 -2.828873 5 O s
# 40 -2.509000 2 C px 135 -2.341011 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.077179D+00
# MO Center= 3.6D-01, -4.7D-01, -2.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.110637 2 C s 43 4.739463 2 C s
# 68 -3.687451 3 C s 41 2.852666 2 C py
# 138 -2.841287 5 O s 42 -2.727535 2 C pz
# 10 -2.399232 1 C s 93 2.382569 4 Cl s
# 11 2.341404 1 C px 12 -2.260138 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088239D+00
# MO Center= -3.6D-02, -8.2D-01, -4.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.987932 2 C s 10 4.079965 1 C s
# 163 3.511741 6 O s 138 -3.491817 5 O s
# 72 -3.383042 3 C s 68 -3.311015 3 C s
# 206 -2.865060 9 H s 45 -2.776087 2 C py
# 167 -2.397775 6 O s 93 2.156989 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.099740D+00
# MO Center= 5.6D-02, -8.0D-01, -6.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.948472 2 C s 14 -18.899091 1 C s
# 10 -7.319471 1 C s 138 -7.164604 5 O s
# 167 6.741245 6 O s 39 6.221532 2 C s
# 72 -6.044931 3 C s 45 5.626813 2 C py
# 68 -4.554594 3 C s 134 3.507289 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103067D+00
# MO Center= 2.7D-01, -7.0D-01, -2.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.863166 1 C s 43 -7.831677 2 C s
# 10 3.807467 1 C s 134 3.060735 5 O s
# 46 2.799559 2 C pz 11 -2.008755 1 C px
# 45 -1.903915 2 C py 93 1.760983 4 Cl s
# 71 -1.623917 3 C pz 196 -1.518564 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117339D+00
# MO Center= -6.1D-01, -8.3D-01, 8.0D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.534205 2 C s 138 -7.436765 5 O s
# 14 -7.238207 1 C s 45 3.495099 2 C py
# 10 -3.156657 1 C s 39 2.710795 2 C s
# 109 -2.311756 4 Cl s 134 2.219622 5 O s
# 15 1.958068 1 C px 135 -1.833439 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122126D+00
# MO Center= 7.2D-02, -8.8D-01, -6.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.004526 2 C s 10 -6.959869 1 C s
# 43 5.553482 2 C s 68 -5.045677 3 C s
# 14 -3.050424 1 C s 134 -2.466820 5 O s
# 42 -2.135146 2 C pz 163 2.089175 6 O s
# 64 1.984048 3 C s 72 -1.822752 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149920D+00
# MO Center= 2.7D-01, -8.3D-01, -8.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.195789 2 C s 14 9.656707 1 C s
# 163 7.998917 6 O s 10 -6.660591 1 C s
# 167 -4.220581 6 O s 138 3.026086 5 O s
# 46 2.755926 2 C pz 11 2.643303 1 C px
# 39 2.208069 2 C s 159 -2.020389 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.156127D+00
# MO Center= -1.9D-01, -6.5D-01, 2.8D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.541391 2 C s 39 3.548314 2 C s
# 41 -3.352456 2 C py 68 3.084001 3 C s
# 10 -2.436716 1 C s 138 -2.125197 5 O s
# 71 -2.024675 3 C pz 205 -1.992316 9 H s
# 163 -1.711932 6 O s 70 -1.649077 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177352D+00
# MO Center= -1.4D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.157544 2 C s 72 -9.426605 3 C s
# 10 -8.363578 1 C s 39 6.760195 2 C s
# 14 -5.489787 1 C s 68 -5.032049 3 C s
# 44 3.926677 2 C px 167 3.672480 6 O s
# 46 3.433476 2 C pz 134 -3.415960 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.190899D+00
# MO Center= -1.6D-01, -6.1D-01, -2.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.627339 2 C s 163 -6.003789 6 O s
# 72 -5.271245 3 C s 45 4.588756 2 C py
# 14 -3.623382 1 C s 134 -3.116868 5 O s
# 68 -2.921872 3 C s 15 2.891255 1 C px
# 167 2.884008 6 O s 41 2.793169 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.214489D+00
# MO Center= 2.6D-01, -4.8D-01, 1.4D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.460536 3 C s 14 5.253606 1 C s
# 10 5.066781 1 C s 43 -4.656326 2 C s
# 138 -4.650834 5 O s 134 4.243750 5 O s
# 39 -4.032990 2 C s 68 3.952709 3 C s
# 167 -2.582621 6 O s 109 -2.448802 4 Cl s
#
# Vector 124 Occ=0.000000D+00 E= 1.221001D+00
# MO Center= 3.7D-01, -5.4D-01, -4.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.296481 3 C s 72 7.592037 3 C s
# 134 -5.049821 5 O s 43 -4.671370 2 C s
# 40 -4.299740 2 C px 10 3.963018 1 C s
# 71 -2.988369 3 C pz 12 -2.840401 1 C py
# 64 -2.570695 3 C s 163 -2.319387 6 O s
#
# Vector 125 Occ=0.000000D+00 E= 1.226814D+00
# MO Center= 1.9D-01, -4.2D-01, 3.9D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.985306 1 C s 39 -5.633262 2 C s
# 40 3.607260 2 C px 70 2.668445 3 C py
# 6 -2.521360 1 C s 41 -2.495068 2 C py
# 68 2.496127 3 C s 11 -2.471078 1 C px
# 93 -2.481242 4 Cl s 14 2.423489 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.264611D+00
# MO Center= 5.1D-02, -5.8D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.691418 3 C s 43 7.150359 2 C s
# 68 -6.476691 3 C s 134 -3.455063 5 O s
# 42 3.010297 2 C pz 11 -2.609352 1 C px
# 109 2.157714 4 Cl s 225 1.818561 11 H s
# 14 -1.754234 1 C s 64 1.611498 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272941D+00
# MO Center= 3.3D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.479133 2 C s 39 4.617894 2 C s
# 138 -3.416683 5 O s 134 -3.313132 5 O s
# 40 -2.935225 2 C px 68 -2.894897 3 C s
# 10 2.732970 1 C s 14 -2.695479 1 C s
# 93 -2.178190 4 Cl s 64 1.984824 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.309889D+00
# MO Center= 2.8D-01, -3.2D-01, -2.8D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.671408 1 C s 43 -3.978105 2 C s
# 35 -2.404910 2 C s 70 -2.305154 3 C py
# 46 2.202111 2 C pz 58 -2.113655 2 C dzz
# 72 2.046699 3 C s 13 1.873006 1 C pz
# 42 -1.864479 2 C pz 196 -1.731284 8 H s
#
# Vector 129 Occ=0.000000D+00 E= 1.316103D+00
# MO Center= 3.2D-01, -4.4D-01, -3.0D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.689522 3 C s 43 7.891095 2 C s
# 10 -7.706534 1 C s 14 -5.638961 1 C s
# 64 -4.031406 3 C s 71 -3.881536 3 C pz
# 72 -3.104188 3 C s 13 -2.818666 1 C pz
# 85 -2.746043 3 C dyy 6 2.556450 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321278D+00
# MO Center= 3.8D-01, -4.2D-01, -1.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.367333 1 C s 10 6.442048 1 C s
# 72 -5.587675 3 C s 43 -4.953698 2 C s
# 39 -4.034063 2 C s 41 -3.951200 2 C py
# 109 2.929667 4 Cl s 215 2.896705 10 H s
# 13 2.841353 1 C pz 70 -2.827312 3 C py
#
# Vector 131 Occ=0.000000D+00 E= 1.365391D+00
# MO Center= 2.5D-01, -5.1D-01, -5.3D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.466710 2 C s 68 -5.283394 3 C s
# 43 -5.011752 2 C s 134 4.305592 5 O s
# 13 4.068494 1 C pz 163 3.507387 6 O s
# 42 3.453365 2 C pz 71 3.432316 3 C pz
# 167 2.874209 6 O s 12 2.805071 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391255D+00
# MO Center= 1.5D-01, -4.0D-01, -2.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.167991 2 C s 10 -4.127003 1 C s
# 72 -3.709049 3 C s 163 -3.702980 6 O s
# 68 3.310743 3 C s 39 2.691812 2 C s
# 6 2.403675 1 C s 29 2.236496 1 C dzz
# 195 2.196371 8 H s 167 2.169801 6 O s
#
# Vector 133 Occ=0.000000D+00 E= 1.400271D+00
# MO Center= 1.2D-01, -5.4D-01, -2.7D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.450832 1 C s 68 4.717915 3 C s
# 6 -4.126730 1 C s 134 -4.115970 5 O s
# 163 3.352110 6 O s 45 -2.978003 2 C py
# 43 -2.957812 2 C s 27 -2.935085 1 C dyy
# 14 2.893227 1 C s 29 -2.836020 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.411956D+00
# MO Center= 1.3D-02, -8.0D-01, -4.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.186292 1 C s 39 -5.455732 2 C s
# 43 -5.372109 2 C s 68 5.393698 3 C s
# 14 3.301442 1 C s 235 3.093959 12 H s
# 163 -3.004723 6 O s 167 -2.971934 6 O s
# 245 2.961979 13 H s 41 -2.674625 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425270D+00
# MO Center= 1.1D-01, -8.6D-01, -4.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.083028 1 C s 14 8.997826 1 C s
# 72 -5.474596 3 C s 43 -4.201397 2 C s
# 167 -3.134989 6 O s 68 3.108162 3 C s
# 134 -3.086086 5 O s 6 -2.972155 1 C s
# 109 2.878672 4 Cl s 40 -2.543287 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457685D+00
# MO Center= 2.9D-01, -6.9D-01, 1.5D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.544141 3 C s 10 4.179597 1 C s
# 194 3.324638 8 H s 138 2.861256 5 O s
# 42 2.699501 2 C pz 163 2.581533 6 O s
# 27 -2.383697 1 C dyy 6 -2.273920 1 C s
# 12 -2.274027 1 C py 40 2.162276 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 1.463866D+00
# MO Center= 3.1D-01, -7.2D-01, 5.3D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.043725 2 C s 10 4.524921 1 C s
# 68 -4.200938 3 C s 205 -3.498368 9 H s
# 72 -2.703949 3 C s 11 -2.494154 1 C px
# 206 -2.496916 9 H s 45 -2.377029 2 C py
# 64 2.150993 3 C s 134 -2.135978 5 O s
#
# Vector 138 Occ=0.000000D+00 E= 1.469226D+00
# MO Center= -3.2D-01, -4.7D-01, 3.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.287221 3 C s 42 3.866984 2 C pz
# 39 -3.821285 2 C s 235 3.589824 12 H s
# 64 -3.222640 3 C s 138 -2.905176 5 O s
# 134 -2.832086 5 O s 82 -2.741210 3 C dxx
# 6 2.673542 1 C s 27 2.281593 1 C dyy
#
# Vector 139 Occ=0.000000D+00 E= 1.483128D+00
# MO Center= 3.3D-01, -3.6D-01, -3.6D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.091972 1 C s 72 -5.196834 3 C s
# 39 -4.504107 2 C s 11 3.380377 1 C px
# 46 2.936470 2 C pz 35 2.629656 2 C s
# 41 -2.573802 2 C py 58 2.541091 2 C dzz
# 134 2.489141 5 O s 40 2.466099 2 C px
#
# Vector 140 Occ=0.000000D+00 E= 1.525666D+00
# MO Center= 8.5D-01, -1.5D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.741759 3 C s 14 4.835084 1 C s
# 39 -3.550016 2 C s 85 -3.509664 3 C dyy
# 87 -3.265583 3 C dzz 64 -2.940152 3 C s
# 215 -2.849985 10 H s 185 -2.607481 7 H s
# 10 2.347374 1 C s 82 -2.342524 3 C dxx
#
# Vector 141 Occ=0.000000D+00 E= 1.546111D+00
# MO Center= 2.8D-01, -4.1D-01, -2.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.127658 3 C s 39 -4.001253 2 C s
# 64 3.929520 3 C s 184 -3.395043 7 H s
# 24 3.355805 1 C dxx 68 -3.149485 3 C s
# 82 3.123956 3 C dxx 14 -3.072276 1 C s
# 6 2.391774 1 C s 43 -2.379548 2 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.570643D+00
# MO Center= 4.8D-01, -6.2D-01, 2.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.144399 3 C s 14 -6.788438 1 C s
# 39 5.377295 2 C s 45 -3.953231 2 C py
# 205 -3.888710 9 H s 41 -3.860470 2 C py
# 204 -2.955599 9 H s 109 -2.928145 4 Cl s
# 215 -2.764283 10 H s 214 -2.623851 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593630D+00
# MO Center= 1.7D-01, -5.9D-01, 8.0D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.590160 2 C s 10 7.403394 1 C s
# 14 7.418870 1 C s 72 -5.375388 3 C s
# 58 -4.143217 2 C dzz 35 -3.633883 2 C s
# 53 -3.277826 2 C dxx 167 -3.145113 6 O s
# 205 -2.949365 9 H s 195 -2.914835 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609161D+00
# MO Center= 1.1D-01, -5.7D-01, 8.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.825902 3 C s 10 9.505649 1 C s
# 43 -7.058699 2 C s 167 -4.786758 6 O s
# 138 -4.558105 5 O s 6 -4.454499 1 C s
# 24 -3.643235 1 C dxx 27 -2.802873 1 C dyy
# 29 -2.749948 1 C dzz 224 -2.656721 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.619364D+00
# MO Center= 2.0D-02, -3.2D-01, 1.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.028422 2 C s 68 -9.804862 3 C s
# 43 -6.837577 2 C s 72 6.642857 3 C s
# 35 -5.645463 2 C s 56 -4.692035 2 C dyy
# 53 -4.100450 2 C dxx 41 3.791895 2 C py
# 64 3.478798 3 C s 82 3.137757 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640383D+00
# MO Center= 2.4D-01, -6.3D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 23.022050 2 C s 10 -16.314162 1 C s
# 35 -7.460449 2 C s 56 -6.387011 2 C dyy
# 6 5.577457 1 C s 14 5.321644 1 C s
# 58 -5.110061 2 C dzz 68 -4.614987 3 C s
# 27 4.494651 1 C dyy 53 -4.174516 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.694800D+00
# MO Center= -6.1D-02, -4.8D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.712771 1 C s 39 -8.248653 2 C s
# 204 -3.541498 9 H s 35 3.297501 2 C s
# 57 -3.305031 2 C dyz 41 -3.160904 2 C py
# 43 3.106590 2 C s 56 3.101730 2 C dyy
# 24 -2.572947 1 C dxx 42 2.516075 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.800169D+00
# MO Center= 6.9D-02, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.657693 4 Cl s 72 9.353510 3 C s
# 109 -7.316664 4 Cl s 43 -6.102305 2 C s
# 122 -5.148456 4 Cl dyy 119 -5.027996 4 Cl dxx
# 124 -5.023382 4 Cl dzz 68 -4.950001 3 C s
# 10 3.497859 1 C s 64 2.720699 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860598D+00
# MO Center= -4.9D-01, -7.4D-01, -6.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.166427 2 C s 14 -6.053819 1 C s
# 39 5.090417 2 C s 68 -3.579601 3 C s
# 72 -3.244870 3 C s 41 2.624562 2 C py
# 45 1.864000 2 C py 93 1.846760 4 Cl s
# 10 -1.636999 1 C s 57 1.523402 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.914831D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.189249 1 C s 39 -2.325655 2 C s
# 10 2.161926 1 C s 72 -2.171650 3 C s
# 134 -1.625748 5 O s 6 -1.602252 1 C s
# 27 -1.572314 1 C dyy 194 1.559128 8 H s
# 55 -1.163270 2 C dxz 179 1.131609 6 O dxz
#
# Vector 151 Occ=0.000000D+00 E= 2.006386D+00
# MO Center= -1.9D-01, -1.0D+00, -7.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.402333 3 C s 43 4.098178 2 C s
# 42 -2.120974 2 C pz 46 1.603447 2 C pz
# 14 1.443379 1 C s 54 -1.372459 2 C dxy
# 224 -1.162866 11 H s 39 -0.983096 2 C s
# 74 0.978928 3 C py 27 0.924485 1 C dyy
#
# Vector 152 Occ=0.000000D+00 E= 2.043023D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.666957 2 C s 10 4.024750 1 C s
# 68 -3.846363 3 C s 72 -3.714941 3 C s
# 55 2.534417 2 C dxz 24 -2.080283 1 C dxx
# 14 -1.999556 1 C s 25 -1.559027 1 C dxy
# 109 1.517643 4 Cl s 6 -1.478855 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 2.121174D+00
# MO Center= -8.3D-01, -7.6D-01, -2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.978812 1 C s 72 3.566900 3 C s
# 134 -2.785632 5 O s 39 -2.762977 2 C s
# 54 -2.356830 2 C dxy 35 2.138758 2 C s
# 204 -1.956420 9 H s 43 1.741179 2 C s
# 135 -1.662231 5 O px 41 -1.636104 2 C py
#
# Vector 154 Occ=0.000000D+00 E= 2.178397D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.274138 6 O s 14 -1.968775 1 C s
# 26 -1.887978 1 C dxz 138 1.887593 5 O s
# 68 -1.680834 3 C s 167 1.583642 6 O s
# 55 -1.545015 2 C dxz 165 1.374866 6 O py
# 10 -1.245578 1 C s 234 1.251430 12 H s
#
# Vector 155 Occ=0.000000D+00 E= 2.232076D+00
# MO Center= 1.8D-01, -1.1D+00, -1.5D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.216957 6 O s 43 -4.750977 2 C s
# 10 -4.442025 1 C s 12 2.289659 1 C py
# 14 2.291659 1 C s 28 -2.184707 1 C dyz
# 134 2.047154 5 O s 165 1.825735 6 O py
# 166 1.813992 6 O pz 164 1.740432 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274041D+00
# MO Center= -5.8D-01, -2.3D-01, -5.5D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.282825 2 C s 39 4.589497 2 C s
# 134 -4.280223 5 O s 40 -3.663022 2 C px
# 138 -3.647239 5 O s 135 -3.035004 5 O px
# 109 -2.787771 4 Cl s 163 -2.721556 6 O s
# 68 2.560938 3 C s 234 -2.105465 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322124D+00
# MO Center= 1.3D-03, 1.3D+00, 5.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.234518 2 C s 163 2.704422 6 O s
# 244 -2.470556 13 H s 103 -1.901098 4 Cl px
# 100 1.684572 4 Cl px 134 -1.622619 5 O s
# 72 -1.411682 3 C s 164 -1.366289 6 O px
# 10 1.246277 1 C s 14 -1.246549 1 C s
#
# Vector 158 Occ=0.000000D+00 E= 2.329389D+00
# MO Center= -1.8D-03, -8.0D-01, -1.2D+00, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.360421 6 O s 244 -7.007435 13 H s
# 164 -4.007266 6 O px 250 -2.886431 13 H px
# 72 2.727387 3 C s 134 -2.569291 5 O s
# 167 -2.200741 6 O s 245 1.946241 13 H s
# 45 -1.612069 2 C py 168 1.553263 6 O px
#
# Vector 159 Occ=0.000000D+00 E= 2.368940D+00
# MO Center= -7.4D-01, -5.9D-02, 8.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.007851 2 C s 234 6.250387 12 H s
# 134 -5.936641 5 O s 72 -5.293481 3 C s
# 14 -3.627946 1 C s 136 -3.633162 5 O py
# 241 -2.441381 12 H py 39 -1.949100 2 C s
# 244 1.736157 13 H s 35 1.448556 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.375938D+00
# MO Center= -3.4D-03, 1.4D+00, 6.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.889849 2 C s 39 -4.074873 2 C s
# 134 2.803587 5 O s 14 -2.754233 1 C s
# 72 -2.084418 3 C s 105 -1.925589 4 Cl pz
# 244 -1.823266 13 H s 102 1.627642 4 Cl pz
# 163 1.508331 6 O s 41 -1.308166 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424668D+00
# MO Center= 7.0D-02, 1.7D+00, 9.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.952491 2 C s 39 4.923091 2 C s
# 14 -3.543193 1 C s 68 -2.796049 3 C s
# 10 -2.667062 1 C s 134 -2.014384 5 O s
# 115 1.831271 4 Cl dxz 121 -1.352058 4 Cl dxz
# 72 -1.329496 3 C s 45 1.224417 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.448835D+00
# MO Center= -1.7D-01, 1.2D+00, 6.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.203261 2 C s 134 4.580282 5 O s
# 68 -3.743558 3 C s 234 -3.761007 12 H s
# 136 2.212629 5 O py 35 -1.992051 2 C s
# 10 -1.641653 1 C s 71 1.601213 3 C pz
# 53 -1.472084 2 C dxx 241 1.478382 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.459915D+00
# MO Center= -7.1D-02, 9.2D-01, 6.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.347685 2 C s 10 -3.091756 1 C s
# 138 -2.763332 5 O s 35 -2.701031 2 C s
# 56 -2.360280 2 C dyy 68 -2.350234 3 C s
# 72 1.994434 3 C s 58 -1.938043 2 C dzz
# 104 1.846515 4 Cl py 234 -1.819394 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.530378D+00
# MO Center= 9.4D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.707484 2 C s 14 -2.754518 1 C s
# 138 -1.488839 5 O s 114 -1.421861 4 Cl dxy
# 45 1.281281 2 C py 120 1.251119 4 Cl dxy
# 40 -1.203170 2 C px 215 -1.185588 10 H s
# 73 1.130767 3 C px 39 1.020201 2 C s
#
# Vector 165 Occ=0.000000D+00 E= 2.605428D+00
# MO Center= 9.0D-02, 1.4D+00, 7.9D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.972347 2 C s 138 -2.263602 5 O s
# 10 -1.996375 1 C s 35 -1.941063 2 C s
# 163 1.864012 6 O s 68 -1.841907 3 C s
# 41 1.819816 2 C py 72 1.638253 3 C s
# 56 -1.590580 2 C dyy 123 -1.514188 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638896D+00
# MO Center= 1.5D-01, -7.5D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.909263 1 C s 43 -3.885124 2 C s
# 10 3.201432 1 C s 93 2.267923 4 Cl s
# 167 -2.237542 6 O s 184 2.049661 7 H s
# 11 -1.598507 1 C px 163 1.578771 6 O s
# 45 -1.479143 2 C py 194 -1.469897 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.689502D+00
# MO Center= -2.1D-01, 7.6D-01, 5.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -6.289769 4 Cl s 43 5.806599 2 C s
# 68 4.673559 3 C s 14 -3.243473 1 C s
# 39 -3.012967 2 C s 138 -2.482591 5 O s
# 134 1.918933 5 O s 119 1.731928 4 Cl dxx
# 124 1.713062 4 Cl dzz 92 1.545747 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712745D+00
# MO Center= -5.5D-01, -1.7D-01, -3.9D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.886466 2 C s 72 -9.245671 3 C s
# 14 -8.404065 1 C s 39 -5.184498 2 C s
# 45 3.312621 2 C py 93 2.087452 4 Cl s
# 134 2.032660 5 O s 138 -1.934722 5 O s
# 68 -1.765228 3 C s 15 1.626416 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.773637D+00
# MO Center= 4.8D-01, -4.0D-01, 6.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.281742 3 C s 214 3.107155 10 H s
# 204 -2.936120 9 H s 68 -2.682890 3 C s
# 138 -2.030848 5 O s 109 -2.017307 4 Cl s
# 43 -1.909036 2 C s 163 -1.720573 6 O s
# 41 -1.690158 2 C py 224 1.661095 11 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.807226D+00
# MO Center= 2.5D-01, -1.1D-02, 5.3D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.595224 11 H s 69 2.512359 3 C px
# 14 -2.430646 1 C s 194 -2.101806 8 H s
# 214 -2.094155 10 H s 71 -1.638356 3 C pz
# 39 1.323201 2 C s 134 -1.275059 5 O s
# 163 -1.278433 6 O s 244 -1.168202 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847636D+00
# MO Center= 8.2D-01, -6.4D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.664725 1 C s 184 3.895846 7 H s
# 68 2.922849 3 C s 43 -2.691970 2 C s
# 11 -2.148668 1 C px 41 -2.093924 2 C py
# 10 -1.831290 1 C s 204 -1.394181 9 H s
# 39 -1.350216 2 C s 183 -1.200482 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.921132D+00
# MO Center= 1.1D-01, -2.8D-01, -3.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.371168 2 C s 194 -2.575620 8 H s
# 72 -2.427912 3 C s 224 -2.413993 11 H s
# 35 -2.087721 2 C s 184 1.792105 7 H s
# 14 -1.766392 1 C s 244 -1.696098 13 H s
# 12 1.603491 1 C py 134 -1.592051 5 O s
#
# Vector 173 Occ=0.000000D+00 E= 3.013810D+00
# MO Center= 2.7D-01, -9.4D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.735041 9 H s 41 3.680681 2 C py
# 14 2.394811 1 C s 134 -2.087658 5 O s
# 214 1.590124 10 H s 56 -1.441471 2 C dyy
# 203 -1.202010 9 H s 57 1.095580 2 C dyz
# 35 -1.077802 2 C s 211 1.037453 9 H py
#
# Vector 174 Occ=0.000000D+00 E= 3.044298D+00
# MO Center= 4.5D-01, -2.9D-01, 1.3D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.850915 2 C s 194 -3.204227 8 H s
# 14 -3.161325 1 C s 10 3.010566 1 C s
# 68 -2.948898 3 C s 72 -2.671051 3 C s
# 214 2.472694 10 H s 184 -2.155579 7 H s
# 163 -2.143739 6 O s 167 2.102112 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.134144D+00
# MO Center= 2.0D-01, -7.8D-01, 1.7D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.562388 1 C s 204 -2.980476 9 H s
# 224 -2.947348 11 H s 167 -2.711946 6 O s
# 41 -2.476722 2 C py 14 2.388203 1 C s
# 68 2.297890 3 C s 72 -2.199798 3 C s
# 138 -2.046932 5 O s 43 1.872334 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190418D+00
# MO Center= 1.1D-01, -3.0D-01, 7.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.550366 5 O s 214 -2.496273 10 H s
# 43 2.271159 2 C s 138 -2.047670 5 O s
# 69 1.670100 3 C px 224 1.474221 11 H s
# 151 -1.310877 5 O dyy 153 -1.165364 5 O dzz
# 73 -1.031771 3 C px 148 -1.027576 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201928D+00
# MO Center= 4.6D-01, -7.7D-01, -7.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.618809 2 C s 14 5.541180 1 C s
# 163 5.391939 6 O s 39 3.845037 2 C s
# 167 -3.136887 6 O s 68 -2.879248 3 C s
# 10 -2.101151 1 C s 177 -1.689130 6 O dxx
# 194 -1.681710 8 H s 180 -1.554519 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.275262D+00
# MO Center= 4.0D-01, -7.3D-01, -7.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.437473 2 C s 163 -4.984863 6 O s
# 14 -4.569423 1 C s 72 -3.421654 3 C s
# 167 3.087380 6 O s 214 -1.590924 10 H s
# 204 -1.578826 9 H s 177 1.403478 6 O dxx
# 244 1.377985 13 H s 180 1.193548 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.302652D+00
# MO Center= -5.5D-01, -5.2D-01, -3.7D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.891700 5 O s 138 -5.166234 5 O s
# 43 4.996913 2 C s 163 2.219590 6 O s
# 14 -2.156955 1 C s 151 -2.119484 5 O dyy
# 153 -2.043052 5 O dzz 10 -2.028959 1 C s
# 148 -1.969692 5 O dxx 184 1.966023 7 H s
#
# Vector 180 Occ=0.000000D+00 E= 3.351389D+00
# MO Center= 4.3D-01, 1.9D-02, 5.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.477774 2 C pz 70 2.475583 3 C py
# 10 2.168965 1 C s 134 -2.135628 5 O s
# 66 1.667827 3 C py 41 1.592139 2 C py
# 104 1.578483 4 Cl py 86 -1.499921 3 C dyz
# 39 1.452136 2 C s 163 -1.442987 6 O s
#
# Vector 181 Occ=0.000000D+00 E= 3.368632D+00
# MO Center= 4.0D-01, -2.5D-01, 4.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.574446 6 O s 68 -3.660774 3 C s
# 72 -3.129162 3 C s 10 -2.847862 1 C s
# 214 -2.678934 10 H s 64 2.252685 3 C s
# 224 -2.083250 11 H s 82 2.046995 3 C dxx
# 194 2.027743 8 H s 14 1.930569 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.407241D+00
# MO Center= 4.0D-01, -4.5D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.612562 1 C s 43 -3.086452 2 C s
# 13 2.812237 1 C pz 163 2.681492 6 O s
# 68 -2.438323 3 C s 39 -2.392001 2 C s
# 14 2.245290 1 C s 64 2.156874 3 C s
# 42 2.078236 2 C pz 72 1.838237 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.457695D+00
# MO Center= 4.0D-01, -3.7D-01, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.699278 2 C s 163 -4.864950 6 O s
# 14 -3.742362 1 C s 72 -1.916181 3 C s
# 138 -1.631657 5 O s 184 1.618815 7 H s
# 28 1.310389 1 C dyz 45 1.213225 2 C py
# 39 -1.202130 2 C s 7 -1.186294 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.484029D+00
# MO Center= 1.5D-01, -5.5D-01, 3.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.238154 5 O s 43 -3.195222 2 C s
# 163 2.682259 6 O s 40 2.594575 2 C px
# 14 2.375956 1 C s 39 -1.816760 2 C s
# 135 1.755991 5 O px 36 1.705539 2 C px
# 214 1.676627 10 H s 72 1.568958 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.499213D+00
# MO Center= 3.0D-01, -3.0D-01, 6.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.868617 5 O s 138 -1.432644 5 O s
# 39 -1.326138 2 C s 41 1.314358 2 C py
# 72 1.291317 3 C s 163 -1.202497 6 O s
# 184 1.182753 7 H s 135 1.156414 5 O px
# 204 1.145236 9 H s 86 1.106575 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509219D+00
# MO Center= 4.5D-01, -3.4D-01, 1.6D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.813170 3 C s 43 3.791290 2 C s
# 68 2.607842 3 C s 224 -2.598360 11 H s
# 42 -2.044348 2 C pz 65 -1.685269 3 C px
# 25 -1.532660 1 C dxy 10 -1.479087 1 C s
# 11 1.447609 1 C px 69 -1.361016 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.532369D+00
# MO Center= 3.6D-01, -3.1D-01, 4.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.491210 1 C s 204 2.497736 9 H s
# 134 2.352689 5 O s 72 -2.268686 3 C s
# 214 2.245342 10 H s 35 -2.003443 2 C s
# 138 -1.808975 5 O s 83 1.607308 3 C dxy
# 64 -1.553202 3 C s 69 -1.444973 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563858D+00
# MO Center= 4.1D-01, -5.6D-01, -2.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.186092 1 C s 163 3.035661 6 O s
# 39 -2.987593 2 C s 43 -2.422094 2 C s
# 194 2.242672 8 H s 68 2.158741 3 C s
# 13 2.129160 1 C pz 224 2.020882 11 H s
# 71 -1.986353 3 C pz 184 -1.878757 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597623D+00
# MO Center= 5.0D-01, -4.0D-01, -1.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.362666 3 C s 194 2.763541 8 H s
# 12 -2.128492 1 C py 39 2.008137 2 C s
# 8 -1.820509 1 C py 41 1.781628 2 C py
# 68 -1.536888 3 C s 109 -1.497235 4 Cl s
# 184 -1.402976 7 H s 11 1.364060 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.626851D+00
# MO Center= 3.7D-01, -4.9D-01, -1.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.327017 2 C s 10 -3.929510 1 C s
# 55 -2.135688 2 C dxz 163 1.882567 6 O s
# 35 -1.770461 2 C s 42 -1.766423 2 C pz
# 28 -1.643421 1 C dyz 41 1.634720 2 C py
# 83 -1.448977 3 C dxy 69 1.409628 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642570D+00
# MO Center= 2.6D-01, -6.8D-01, -2.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.467660 2 C s 10 6.215435 1 C s
# 43 -4.630404 2 C s 14 3.570558 1 C s
# 6 -3.417227 1 C s 68 3.268109 3 C s
# 167 -2.804966 6 O s 194 2.748988 8 H s
# 57 -2.706468 2 C dyz 41 -2.386901 2 C py
#
# Vector 192 Occ=0.000000D+00 E= 3.671175D+00
# MO Center= 3.2D-01, -7.3D-01, -5.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.210785 1 C s 55 -2.208962 2 C dxz
# 72 -1.674175 3 C s 7 1.645818 1 C px
# 40 1.634500 2 C px 13 -1.581262 1 C pz
# 42 -1.502805 2 C pz 29 -1.458565 1 C dzz
# 38 -1.211596 2 C pz 58 1.024845 2 C dzz
#
# Vector 193 Occ=0.000000D+00 E= 3.675812D+00
# MO Center= 1.4D-01, -7.3D-01, -8.2D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.357444 5 O s 43 2.203378 2 C s
# 54 -1.824953 2 C dxy 163 -1.762411 6 O s
# 58 1.688035 2 C dzz 184 1.674956 7 H s
# 24 -1.526236 1 C dxx 26 1.532612 1 C dxz
# 68 -1.420799 3 C s 14 -1.217808 1 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.685815D+00
# MO Center= 5.0D-01, -4.0D-01, 3.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.927019 3 C s 14 2.017973 1 C s
# 57 -1.577689 2 C dyz 72 -1.441275 3 C s
# 224 -1.442548 11 H s 25 1.293293 1 C dxy
# 71 -1.235377 3 C pz 163 1.200998 6 O s
# 184 1.197366 7 H s 10 -1.089831 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.710231D+00
# MO Center= 1.8D-01, -6.2D-01, 7.6D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.210393 10 H s 57 2.118052 2 C dyz
# 43 1.872179 2 C s 194 1.821836 8 H s
# 84 -1.682984 3 C dxz 54 -1.636673 2 C dxy
# 224 -1.543960 11 H s 65 -1.436736 3 C px
# 28 1.320978 1 C dyz 14 -1.303309 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.739417D+00
# MO Center= 1.5D-01, -5.4D-01, -4.8D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.736307 9 H s 39 3.705224 2 C s
# 56 -3.693555 2 C dyy 134 -3.642499 5 O s
# 184 2.656358 7 H s 35 -2.481934 2 C s
# 24 -1.978039 1 C dxx 43 1.921567 2 C s
# 40 -1.766986 2 C px 7 -1.555480 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.821177D+00
# MO Center= -1.2D-01, -3.6D-01, -2.9D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.865249 2 C s 58 -1.881391 2 C dzz
# 25 1.383519 1 C dxy 214 1.387567 10 H s
# 83 1.334065 3 C dxy 35 -1.323161 2 C s
# 65 -1.292054 3 C px 40 -1.253552 2 C px
# 224 -1.176949 11 H s 69 -1.162268 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.860558D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.045565 2 C s 14 4.023806 1 C s
# 39 -2.744981 2 C s 10 2.447186 1 C s
# 72 -1.551164 3 C s 109 1.228456 4 Cl s
# 17 1.170950 1 C pz 248 0.902028 13 H py
# 42 0.886931 2 C pz 194 -0.751734 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.884126D+00
# MO Center= -2.1D-01, -3.4D-01, 1.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.226881 3 C s 72 1.920600 3 C s
# 14 -1.885672 1 C s 43 -1.876187 2 C s
# 39 -1.574117 2 C s 54 1.381579 2 C dxy
# 64 -1.296885 3 C s 28 -1.091936 1 C dyz
# 57 1.062400 2 C dyz 204 1.001245 9 H s
#
# Vector 200 Occ=0.000000D+00 E= 3.911497D+00
# MO Center= 1.9D-01, -2.7D-01, 2.8D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.862860 2 C s 39 2.616052 2 C s
# 72 -2.283781 3 C s 68 -1.812624 3 C s
# 14 -1.715087 1 C s 134 -1.634998 5 O s
# 205 -0.969914 9 H s 58 -0.925167 2 C dzz
# 69 0.829167 3 C px 163 0.819020 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.953190D+00
# MO Center= 5.7D-01, -2.4D-01, 9.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.751554 2 C s 14 -2.306030 1 C s
# 72 -2.009676 3 C s 39 1.520822 2 C s
# 69 -1.275667 3 C px 138 -1.133919 5 O s
# 41 -1.073856 2 C py 205 -1.007057 9 H s
# 44 0.911888 2 C px 215 0.866126 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.988384D+00
# MO Center= 7.2D-01, -3.2D-01, -4.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.958697 2 C s 72 -2.338499 3 C s
# 39 0.872708 2 C s 163 0.865537 6 O s
# 45 0.823844 2 C py 195 -0.794686 8 H s
# 25 0.779414 1 C dxy 188 0.752796 7 H py
# 191 -0.756009 7 H py 13 -0.709809 1 C pz
#
# Vector 203 Occ=0.000000D+00 E= 4.027872D+00
# MO Center= 6.8D-01, -5.2D-01, -3.0D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.115861 2 C s 72 -1.725776 3 C s
# 204 -1.296886 9 H s 41 -1.215826 2 C py
# 205 -0.969276 9 H s 10 0.914815 1 C s
# 12 0.843447 1 C py 69 -0.807208 3 C px
# 163 -0.804484 6 O s 215 0.788215 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.047539D+00
# MO Center= -1.4D-01, -5.6D-01, 2.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.069047 2 C s 72 -3.403459 3 C s
# 134 -2.434035 5 O s 40 -2.096247 2 C px
# 14 -2.020070 1 C s 10 1.989347 1 C s
# 41 -1.594115 2 C py 39 -1.433561 2 C s
# 135 -1.160427 5 O px 204 -1.162649 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080768D+00
# MO Center= 1.7D-01, -7.5D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.974101 3 C s 43 -2.872184 2 C s
# 39 -1.983651 2 C s 10 1.896439 1 C s
# 42 1.642614 2 C pz 11 -1.421583 1 C px
# 109 -1.155748 4 Cl s 184 1.033812 7 H s
# 163 1.004359 6 O s 224 -0.978072 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.101135D+00
# MO Center= 1.4D-01, -5.3D-01, -3.4D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.657490 1 C s 43 -1.641823 2 C s
# 39 -1.422365 2 C s 68 1.382201 3 C s
# 72 1.275867 3 C s 36 0.931810 2 C px
# 224 -0.917398 11 H s 70 -0.825800 3 C py
# 135 0.784903 5 O px 93 0.771384 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.126878D+00
# MO Center= -4.5D-02, -8.3D-01, -1.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.308577 1 C s 10 2.030767 1 C s
# 72 -1.536937 3 C s 184 1.324612 7 H s
# 12 1.148985 1 C py 194 -1.097165 8 H s
# 46 1.041696 2 C pz 68 -0.992315 3 C s
# 204 -0.949289 9 H s 43 -0.903879 2 C s
#
# Vector 208 Occ=0.000000D+00 E= 4.163131D+00
# MO Center= 4.8D-01, -4.1D-01, 3.9D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.795628 3 C s 39 -2.184293 2 C s
# 71 -1.804980 3 C pz 163 -1.639030 6 O s
# 134 1.516563 5 O s 64 -1.353122 3 C s
# 72 -1.326220 3 C s 93 -1.319509 4 Cl s
# 82 -1.126373 3 C dxx 13 -1.071819 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.194418D+00
# MO Center= 3.9D-01, -5.8D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.471053 1 C s 39 -2.843346 2 C s
# 68 2.312302 3 C s 11 -1.799887 1 C px
# 12 -1.559779 1 C py 72 1.514400 3 C s
# 204 -1.419457 9 H s 163 -1.410727 6 O s
# 35 1.365384 2 C s 6 -1.181717 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201212D+00
# MO Center= -1.6D-01, -7.7D-01, 4.5D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.887733 1 C s 43 -2.137162 2 C s
# 235 1.561494 12 H s 42 -1.444245 2 C pz
# 46 1.114741 2 C pz 234 -1.058652 12 H s
# 41 -1.030661 2 C py 224 1.023304 11 H s
# 136 0.986884 5 O py 212 0.908639 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.229679D+00
# MO Center= 4.7D-01, -1.7D-01, 5.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.469888 3 C s 68 2.340009 3 C s
# 10 -1.907156 1 C s 14 -1.831727 1 C s
# 39 -1.457527 2 C s 109 -1.247520 4 Cl s
# 163 1.130617 6 O s 134 1.013501 5 O s
# 204 -1.018377 9 H s 40 1.006134 2 C px
#
# Vector 212 Occ=0.000000D+00 E= 4.250848D+00
# MO Center= -1.4D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.217422 3 C s 14 2.076387 1 C s
# 163 1.880221 6 O s 245 -1.843726 13 H s
# 12 1.487604 1 C py 109 1.339422 4 Cl s
# 41 -1.202547 2 C py 235 -1.142157 12 H s
# 13 0.968168 1 C pz 177 -0.954106 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.287406D+00
# MO Center= -7.9D-01, -7.6D-01, -4.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.864458 2 C s 134 3.299051 5 O s
# 39 -2.552219 2 C s 14 -2.175072 1 C s
# 72 -1.952311 3 C s 40 1.398867 2 C px
# 204 -1.329551 9 H s 235 -1.189254 12 H s
# 41 -1.111187 2 C py 93 -1.096762 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.297517D+00
# MO Center= 1.4D-01, -8.3D-02, -6.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.485079 2 C s 39 4.622290 2 C s
# 41 3.133980 2 C py 35 -2.317446 2 C s
# 72 -2.114256 3 C s 14 -1.991467 1 C s
# 204 1.852222 9 H s 45 1.794794 2 C py
# 68 -1.747602 3 C s 56 -1.704429 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.343939D+00
# MO Center= 1.1D-01, -1.0D+00, -3.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.014931 3 C s 14 -2.205275 1 C s
# 68 1.508639 3 C s 184 1.460123 7 H s
# 42 -1.281715 2 C pz 39 1.176457 2 C s
# 38 1.049510 2 C pz 11 -1.030451 1 C px
# 109 -0.980242 4 Cl s 235 -0.975541 12 H s
#
# Vector 216 Occ=0.000000D+00 E= 4.575654D+00
# MO Center= 1.2D-01, 1.6D+00, 8.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.903608 4 Cl s 92 6.314997 4 Cl s
# 119 -4.446339 4 Cl dxx 124 -4.428579 4 Cl dzz
# 122 -4.393669 4 Cl dyy 109 -4.001049 4 Cl s
# 91 -3.662671 4 Cl s 113 -3.121517 4 Cl dxx
# 116 -3.115656 4 Cl dyy 118 -3.128751 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.607013D+00
# MO Center= 5.2D-01, -3.2D-01, 3.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.529346 4 Cl s 72 -2.891172 3 C s
# 43 -2.098684 2 C s 68 -2.057168 3 C s
# 92 1.683848 4 Cl s 205 1.368521 9 H s
# 124 -1.338594 4 Cl dzz 119 -1.270507 4 Cl dxx
# 215 1.263919 10 H s 41 1.154432 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803474D+00
# MO Center= 6.0D-01, -3.7D-01, 5.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.785294 3 C s 14 -2.348036 1 C s
# 43 -1.598151 2 C s 109 -1.578569 4 Cl s
# 38 -1.514840 2 C pz 42 -1.057551 2 C pz
# 67 -0.940171 3 C pz 215 -0.912928 10 H s
# 6 -0.893713 1 C s 9 -0.858986 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.950134D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.043774 2 C s 72 -3.304809 3 C s
# 39 -1.608226 2 C s 14 -1.577995 1 C s
# 205 -1.426512 9 H s 37 1.216011 2 C py
# 68 1.153988 3 C s 206 -1.097076 9 H s
# 109 1.052807 4 Cl s 10 1.021767 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036115D+00
# MO Center= 4.8D-01, -2.7D-01, 4.0D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.094734 2 C s 10 -0.977880 1 C s
# 65 0.887139 3 C px 184 0.813124 7 H s
# 224 0.759651 11 H s 43 -0.683705 2 C s
# 7 -0.649351 1 C px 68 -0.649680 3 C s
# 229 -0.636907 11 H pz 217 0.628158 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089662D+00
# MO Center= 4.7D-01, -9.8D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.131940 2 C s 14 -1.279227 1 C s
# 72 -1.182078 3 C s 134 -0.921368 5 O s
# 161 -0.829424 6 O py 45 0.775438 2 C py
# 162 0.775775 6 O pz 17 -0.759557 1 C pz
# 163 -0.719715 6 O s 214 0.717801 10 H s
#
# Vector 222 Occ=0.000000D+00 E= 5.133179D+00
# MO Center= 5.4D-01, -9.2D-01, -8.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.162380 2 C s 196 1.129484 8 H s
# 72 1.070711 3 C s 10 -1.012344 1 C s
# 15 0.922219 1 C px 16 -0.897915 1 C py
# 44 -0.897217 2 C px 161 0.864325 6 O py
# 65 -0.853347 3 C px 14 -0.845108 1 C s
#
# Vector 223 Occ=0.000000D+00 E= 5.189362D+00
# MO Center= -1.1D+00, -7.2D-01, -6.7D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.930437 1 C s 68 1.546454 3 C s
# 133 -1.544825 5 O pz 46 1.495749 2 C pz
# 129 1.173856 5 O pz 137 1.165571 5 O pz
# 42 -1.053025 2 C pz 10 -0.797037 1 C s
# 45 0.795769 2 C py 109 -0.777947 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.587137D+00
# MO Center= -1.1D+00, -7.3D-01, 3.8D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.504680 2 C s 131 1.547429 5 O px
# 134 -1.429208 5 O s 35 -1.278603 2 C s
# 53 -1.226808 2 C dxx 72 1.137312 3 C s
# 127 -1.055544 5 O px 36 0.949989 2 C px
# 132 0.902777 5 O py 148 0.834248 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617475D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.029403 1 C s 39 -1.359048 2 C s
# 162 1.266039 6 O pz 161 1.068355 6 O py
# 8 0.912812 1 C py 138 -0.876457 5 O s
# 158 -0.870922 6 O pz 6 -0.799859 1 C s
# 177 0.764918 6 O dxx 57 0.755212 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.991214D+00
# MO Center= -7.4D-01, -1.0D+00, -9.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.699197 2 C s 72 -1.984525 3 C s
# 39 -1.553150 2 C s 132 -1.325415 5 O py
# 160 -1.288479 6 O px 41 -1.200826 2 C py
# 234 1.101859 12 H s 204 -1.049358 9 H s
# 151 -1.039374 5 O dyy 244 -0.992731 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.011123D+00
# MO Center= -6.2D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.023471 2 C s 160 -1.453560 6 O px
# 244 -1.342390 13 H s 234 -1.282488 12 H s
# 132 1.207254 5 O py 56 -0.980710 2 C dyy
# 177 0.983019 6 O dxx 156 0.863084 6 O px
# 14 0.783111 1 C s 151 0.779254 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.918745D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.817203 2 C s 14 -2.005673 1 C s
# 10 -1.308751 1 C s 146 1.293255 5 O dyz
# 172 -1.068064 6 O dxy 72 -0.936281 3 C s
# 173 0.888788 6 O dxz 152 -0.811575 5 O dyz
# 45 0.789362 2 C py 41 0.776552 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.956655D+00
# MO Center= -6.7D-01, -1.2D+00, -9.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.403208 5 O dyz 43 1.200521 2 C s
# 39 1.133248 2 C s 72 -1.118825 3 C s
# 172 1.022776 6 O dxy 152 -0.904587 5 O dyz
# 173 -0.885484 6 O dxz 10 -0.805943 1 C s
# 178 -0.648754 6 O dxy 57 0.570314 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033520D+00
# MO Center= -6.3D-01, -1.2D+00, -9.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.393060 3 C s 144 1.258731 5 O dxz
# 10 -1.212468 1 C s 150 -0.899597 5 O dxz
# 43 -0.654784 2 C s 55 -0.628493 2 C dxz
# 172 -0.587870 6 O dxy 176 0.584315 6 O dzz
# 134 -0.569443 5 O s 174 -0.569092 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.055787D+00
# MO Center= -4.7D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.146280 1 C s 134 -1.044018 5 O s
# 144 -1.026759 5 O dxz 14 0.983114 1 C s
# 42 -0.801362 2 C pz 150 0.728591 5 O dxz
# 176 0.668877 6 O dzz 174 -0.660261 6 O dyy
# 72 -0.573304 3 C s 6 -0.512869 1 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.127494D+00
# MO Center= -1.1D+00, -9.0D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.812240 2 C s 134 1.618703 5 O s
# 143 -1.441952 5 O dxy 43 -1.313260 2 C s
# 234 -1.221603 12 H s 136 1.147196 5 O py
# 149 1.103732 5 O dxy 10 -1.015220 1 C s
# 35 -0.917897 2 C s 54 0.861657 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.173816D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.940736 6 O s 14 -1.637587 1 C s
# 43 1.410549 2 C s 173 1.173082 6 O dxz
# 144 1.122152 5 O dxz 244 -0.996793 13 H s
# 179 -0.901654 6 O dxz 175 -0.891835 6 O dyz
# 164 -0.886983 6 O px 150 -0.871189 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.271751D+00
# MO Center= 1.4D-01, -1.6D+00, -2.0D+00, r^2= 7.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.397313 6 O s 43 -2.013972 2 C s
# 175 -1.543056 6 O dyz 181 1.423347 6 O dyz
# 6 -1.297660 1 C s 244 -1.209281 13 H s
# 14 1.144141 1 C s 166 1.110955 6 O pz
# 165 1.072625 6 O py 134 0.976465 5 O s
#
# Vector 235 Occ=0.000000D+00 E= 7.299446D+00
# MO Center= -1.2D+00, -8.5D-01, -2.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.412709 5 O s 43 -2.176745 2 C s
# 135 1.423441 5 O px 40 1.332820 2 C px
# 234 -1.310004 12 H s 35 -1.232794 2 C s
# 153 -1.109868 5 O dzz 143 1.061377 5 O dxy
# 138 1.031076 5 O s 68 -0.963990 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487659D+00
# MO Center= -1.2D+00, -9.0D-01, -3.1D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.483405 2 C s 234 -1.752928 12 H s
# 138 -1.741102 5 O s 135 -1.452549 5 O px
# 39 1.385310 2 C s 136 1.313872 5 O py
# 40 -1.121002 2 C px 151 1.089017 5 O dyy
# 109 -0.997982 4 Cl s 145 -0.998979 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.496386D+00
# MO Center= -4.9D-02, -1.5D+00, -1.8D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.235640 2 C s 244 1.916807 13 H s
# 164 1.618061 6 O px 72 -1.426283 3 C s
# 14 -1.324896 1 C s 171 1.046159 6 O dxx
# 177 -1.042455 6 O dxx 10 -0.990341 1 C s
# 250 0.950488 13 H px 45 0.944015 2 C py
#
# Vector 238 Occ=0.000000D+00 E= 8.757163D+00
# MO Center= 4.8D-01, 6.9D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.095581 3 C s 64 6.007183 3 C s
# 76 -3.132167 3 C dxx 79 -3.125462 3 C dyy
# 81 -3.119804 3 C dzz 82 -2.756286 3 C dxx
# 87 -2.739394 3 C dzz 85 -2.688645 3 C dyy
# 10 -2.066697 1 C s 72 1.917906 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.840452D+00
# MO Center= 3.6D-01, -7.0D-01, -4.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.767002 1 C s 39 -7.306232 2 C s
# 6 3.887972 1 C s 35 -3.356860 2 C s
# 68 2.921958 3 C s 27 -2.402247 1 C dyy
# 18 -2.344617 1 C dxx 21 -2.352897 1 C dyy
# 24 -2.336046 1 C dxx 29 -2.325088 1 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.843250D+00
# MO Center= 2.6D-01, -7.5D-01, -3.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.141238 2 C s 10 4.597691 1 C s
# 43 -4.158586 2 C s 6 4.122523 1 C s
# 14 4.085381 1 C s 35 4.073669 2 C s
# 56 -2.634020 2 C dyy 58 -2.500313 2 C dzz
# 47 -2.481365 2 C dxx 52 -2.485277 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434120D+01
# MO Center= 8.3D-02, 1.9D+00, 9.3D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.353516 4 Cl s 92 4.869286 4 Cl s
# 90 -3.142706 4 Cl s 113 -2.636880 4 Cl dxx
# 116 -2.644233 4 Cl dyy 118 -2.636545 4 Cl dzz
# 119 -2.111222 4 Cl dxx 124 -2.111906 4 Cl dzz
# 122 -2.077947 4 Cl dyy 109 -1.637216 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776699D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.703801 6 O s 163 6.196975 6 O s
# 43 -5.173229 2 C s 14 4.982718 1 C s
# 174 -3.307130 6 O dyy 176 -3.305051 6 O dzz
# 171 -3.287286 6 O dxx 167 -3.116640 6 O s
# 182 -2.719873 6 O dzz 180 -2.705664 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781846D+01
# MO Center= -1.4D+00, -7.7D-01, 1.0D-02, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.625153 5 O s 134 6.566856 5 O s
# 43 5.855302 2 C s 138 -3.905838 5 O s
# 142 -3.304109 5 O dxx 147 -3.313554 5 O dzz
# 145 -3.296753 5 O dyy 14 -3.038336 1 C s
# 148 -2.795987 5 O dxx 153 -2.775557 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602178D+01
# MO Center= 8.5D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.226738 4 Cl px 94 3.201584 4 Cl px
# 100 -2.306200 4 Cl px 103 1.267152 4 Cl px
# 99 -1.163881 4 Cl pz 96 -1.154805 4 Cl pz
# 102 0.831978 4 Cl pz 106 -0.618319 4 Cl px
# 98 0.456748 4 Cl py 105 -0.458433 4 Cl pz
#
# Vector 245 Occ=0.000000D+00 E= 2.615149D+01
# MO Center= 8.4D-02, 1.9D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.457564 2 C s 99 -3.262527 4 Cl pz
# 96 -3.240871 4 Cl pz 102 2.353665 4 Cl pz
# 72 -2.035153 3 C s 39 -1.861170 2 C s
# 14 -1.831525 1 C s 105 -1.329144 4 Cl pz
# 97 -1.122951 4 Cl px 94 -1.115567 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717983D+01
# MO Center= 9.3D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.523373 4 Cl py 98 3.513268 4 Cl py
# 101 -2.753772 4 Cl py 104 2.020032 4 Cl py
# 39 1.766732 2 C s 68 1.742826 3 C s
# 93 -1.149416 4 Cl s 70 0.903762 3 C py
# 92 0.783351 4 Cl s 134 -0.706857 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504603D+01
# MO Center= 4.2D-01, -2.5D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.705840 3 C s 64 5.182694 3 C s
# 39 4.387895 2 C s 60 -4.223880 3 C s
# 43 -3.508148 2 C s 14 3.039365 1 C s
# 85 -2.875646 3 C dyy 87 -2.721249 3 C dzz
# 82 -2.706577 3 C dxx 79 -2.611413 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550676D+01
# MO Center= 5.0D-01, -6.4D-01, -6.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.315381 1 C s 39 6.831900 2 C s
# 6 4.683349 1 C s 2 -3.858461 1 C s
# 68 -3.634078 3 C s 14 3.545397 1 C s
# 43 -3.075470 2 C s 24 -2.664298 1 C dxx
# 29 -2.661924 1 C dzz 27 -2.482248 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587741D+01
# MO Center= 1.9D-01, -7.2D-01, -1.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.629474 2 C s 10 -7.088819 1 C s
# 68 -3.863666 3 C s 31 -3.743491 2 C s
# 35 3.757230 2 C s 56 -3.016985 2 C dyy
# 53 -2.885042 2 C dxx 58 -2.829776 2 C dzz
# 2 2.439629 1 C s 50 -2.320728 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.730950D+01
# MO Center= 8.4D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.935137 6 O s 159 5.144488 6 O s
# 14 4.809034 1 C s 43 -4.480637 2 C s
# 155 -4.179451 6 O s 167 -3.248779 6 O s
# 154 2.607181 6 O s 180 -2.373850 6 O dyy
# 182 -2.382162 6 O dzz 177 -2.355099 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771730D+01
# MO Center= -1.3D+00, -8.3D-01, -1.4D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.488628 2 C s 134 6.474483 5 O s
# 130 5.106861 5 O s 14 -4.387370 1 C s
# 138 -4.257183 5 O s 126 -4.211601 5 O s
# 125 2.614189 5 O s 148 -2.508531 5 O dxx
# 151 -2.465359 5 O dyy 153 -2.470781 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211143D+02
# MO Center= 8.4D-02, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766595 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201196 4 Cl s
# 92 1.088582 4 Cl s 91 0.776476 4 Cl s
# 113 -0.623598 4 Cl dxx 116 -0.625000 4 Cl dyy
# 118 -0.623522 4 Cl dzz 119 -0.469065 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.03926368 y = 0.10951480 z = 0.04827009
#
# moments of inertia (a.u.)
# ------------------
# 1222.375126022352 -45.411360105335 20.335304662981
# -45.411360105335 722.183328393252 -446.668107888560
# 20.335304662981 -446.668107888560 868.617899042356
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.215725 0.538169 0.538169 -0.860612
# 1 0 1 0 0.136149 -0.303684 -0.303684 0.743518
# 1 0 0 1 0.592904 -0.349155 -0.349155 1.291214
#
# 2 2 0 0 -31.918469 -70.124894 -70.124894 108.331320
# 2 1 1 0 -1.142222 -11.219596 -11.219596 21.296970
# 2 1 0 1 2.910375 5.520816 5.520816 -8.131257
# 2 0 2 0 -36.676007 -192.895332 -192.895332 349.114656
# 2 0 1 1 -3.908378 -114.451297 -114.451297 224.994216
# 2 0 0 2 -34.588288 -164.309620 -164.309620 294.030952
#
# Line search:
# step= 1.00 grad=-3.3D-06 hess= 7.8D-07 energy= -729.302486 mode=accept
# new step= 1.00 predicted energy= -729.302486
#
# --------
# Step 11
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.66165343 -0.65734757 -1.15659736
# 2 C 6.0000 -0.03404779 -0.82544743 0.19128098
# 3 C 6.0000 0.46781764 0.10452779 1.28233523
# 4 Cl 17.0000 0.08387474 1.85357410 0.92595469
# 5 O 8.0000 -1.44975591 -0.75039834 0.03200983
# 6 O 8.0000 0.20876769 -1.62924651 -2.08448908
# 7 H 1.0000 1.73613454 -0.80739438 -1.04535494
# 8 H 1.0000 0.50030486 0.35636960 -1.53749849
# 9 H 1.0000 0.15480239 -1.84371482 0.54188020
# 10 H 1.0000 1.54627505 0.04410763 1.39654962
# 11 H 1.0000 -0.01841785 -0.11287723 2.22740651
# 12 H 1.0000 -1.69030992 0.17870952 -0.07056980
# 13 H 1.0000 -0.75471008 -1.62574493 -2.05264068
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.5217532073
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.8606123434 0.7435183008 1.2912142918
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 4203.5
# Time prior to 1st pass: 4203.5
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024865952 -1.04D+03 2.48D-06 1.10D-07 4237.6
# d= 0,ls=0.0,diis 2 -729.3024865781 1.71D-08 4.24D-06 3.20D-07 4271.1
#
#
# Total DFT energy = -729.302486578075
# One electron energy = -1616.317739357834
# Coulomb energy = 641.870410727473
# Exchange-Corr. energy = -64.376911154999
# Nuclear repulsion energy = 309.521753207285
#
# Numeric. integr. density = 57.999969467694
#
# Total iterative time = 67.6s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015597D+02
# MO Center= 8.4D-02, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915295D+01
# MO Center= -1.4D+00, -7.5D-01, 3.2D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037233 5 O s 43 0.034780 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913433D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463334 6 O s
# 43 -0.037997 2 C s 163 0.034513 6 O s
# 14 0.034260 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025315D+01
# MO Center= 4.2D-01, 1.0D-02, 1.2D+00, r^2= 2.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.535777 3 C s 60 0.429657 3 C s
# 30 0.180048 2 C s 31 0.144336 2 C s
# 68 0.061166 3 C s 39 0.029752 2 C s
# 64 0.029378 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025275D+01
# MO Center= 1.7D-02, -7.3D-01, 3.0D-01, r^2= 2.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.535881 2 C s 31 0.429368 2 C s
# 59 -0.180090 3 C s 60 -0.144313 3 C s
# 39 0.083984 2 C s 68 -0.032041 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023031D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453001 1 C s
# 10 0.071446 1 C s 6 0.028629 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473828D+00
# MO Center= 8.4D-02, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500755 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.238063D+00
# MO Center= 8.4D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.183078 4 Cl py 98 0.319918 4 Cl py
# 94 -0.260086 4 Cl px 96 -0.232702 4 Cl pz
# 97 -0.070328 4 Cl px 99 -0.062922 4 Cl pz
# 101 0.050813 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228820D+00
# MO Center= 8.4D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.893555 4 Cl px 96 0.776103 4 Cl pz
# 95 0.349102 4 Cl py 97 0.241548 4 Cl px
# 99 0.209799 4 Cl pz 98 0.094373 4 Cl py
# 100 0.037756 4 Cl px 102 0.032784 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228388D+00
# MO Center= 8.4D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.930672 4 Cl pz 94 -0.810263 4 Cl px
# 99 0.251578 4 Cl pz 97 -0.219029 4 Cl px
# 102 0.039286 4 Cl pz 100 -0.034207 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057345D+00
# MO Center= -9.3D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.447745 5 O s 134 0.296187 5 O s
# 159 0.204940 6 O s 35 0.159258 2 C s
# 126 -0.151655 5 O s 163 0.133057 6 O s
# 125 -0.098385 5 O s 6 0.092907 1 C s
# 233 0.079435 12 H s 155 -0.069694 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026289D+00
# MO Center= -1.4D-01, -1.3D+00, -1.5D+00, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.468757 6 O s 163 0.301694 6 O s
# 130 -0.234157 5 O s 155 -0.157612 6 O s
# 134 -0.156169 5 O s 6 0.123703 1 C s
# 154 -0.102196 6 O s 43 -0.100700 2 C s
# 243 0.082960 13 H s 126 0.078904 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.723603D-01
# MO Center= 1.8D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.556399 4 Cl s 91 -0.311672 4 Cl s
# 64 0.270246 3 C s 93 0.211354 4 Cl s
# 90 -0.172752 4 Cl s 130 -0.101751 5 O s
# 109 0.095383 4 Cl s 60 -0.094864 3 C s
# 35 0.087429 2 C s 89 0.084612 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754747D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.342902 4 Cl s 35 -0.306452 2 C s
# 6 -0.210729 1 C s 91 -0.190777 4 Cl s
# 64 -0.168677 3 C s 43 0.144797 2 C s
# 93 0.143780 4 Cl s 130 0.136103 5 O s
# 159 0.111104 6 O s 31 0.108412 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.936860D-01
# MO Center= 4.4D-01, -2.6D-01, -7.9D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318465 1 C s 64 -0.291548 3 C s
# 92 0.232226 4 Cl s 91 -0.130478 4 Cl s
# 159 -0.127791 6 O s 93 0.121436 4 Cl s
# 68 -0.113044 3 C s 2 -0.110066 1 C s
# 38 -0.109725 2 C pz 60 0.099828 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.279826D-01
# MO Center= -1.6D-01, -5.1D-01, 1.7D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252348 2 C s 64 -0.206698 3 C s
# 43 -0.179856 2 C s 6 -0.167937 1 C s
# 92 0.158126 4 Cl s 131 0.140940 5 O px
# 132 -0.128026 5 O py 234 -0.101839 12 H s
# 93 0.098766 4 Cl s 127 0.095771 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.409901D-01
# MO Center= -2.5D-02, -8.7D-01, -7.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.207474 6 O px 156 0.143481 6 O px
# 43 0.137069 2 C s 164 0.134086 6 O px
# 244 -0.130082 13 H s 132 -0.120638 5 O py
# 8 -0.115134 1 C py 9 -0.113064 1 C pz
# 37 -0.112022 2 C py 67 0.107236 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.105369D-01
# MO Center= -1.4D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.169860 5 O px 36 0.157629 2 C px
# 135 -0.130616 5 O px 127 -0.115375 5 O px
# 132 0.115166 5 O py 234 0.110996 12 H s
# 8 -0.109114 1 C py 32 0.107790 2 C px
# 194 -0.106199 8 H s 204 0.098443 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.016876D-01
# MO Center= 1.4D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.204604 3 C px 214 0.162440 10 H s
# 61 0.145255 3 C px 14 -0.125267 1 C s
# 38 -0.124192 2 C pz 69 0.124757 3 C px
# 134 0.121030 5 O s 213 0.120497 10 H s
# 37 -0.114741 2 C py 132 -0.114873 5 O py
#
# Vector 20 Occ=2.000000D+00 E=-4.628209D-01
# MO Center= 2.2D-01, -4.1D-01, -4.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.151168 4 Cl py 8 0.148428 1 C py
# 160 -0.136448 6 O px 162 -0.116776 6 O pz
# 7 0.113383 1 C px 194 0.105005 8 H s
# 4 0.102609 1 C py 67 0.102257 3 C pz
# 95 -0.098057 4 Cl py 244 0.096912 13 H s
#
# Vector 21 Occ=2.000000D+00 E=-4.594357D-01
# MO Center= 1.5D-01, -3.8D-01, 2.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.163869 3 C pz 224 0.151547 11 H s
# 162 0.120223 6 O pz 65 -0.116439 3 C px
# 7 -0.114720 1 C px 63 0.114114 3 C pz
# 223 0.114229 11 H s 71 0.113532 3 C pz
# 166 0.100338 6 O pz 38 -0.099117 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.359210D-01
# MO Center= 5.4D-01, -1.9D-01, -3.8D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.223967 4 Cl py 161 0.171045 6 O py
# 7 -0.156105 1 C px 184 -0.147660 7 H s
# 95 -0.146210 4 Cl py 66 -0.134813 3 C py
# 165 0.134954 6 O py 9 -0.133536 1 C pz
# 93 0.126543 4 Cl s 157 0.116096 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042564D-01
# MO Center= -1.7D-01, -1.2D-01, 2.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.270086 4 Cl py 131 0.190911 5 O px
# 95 -0.175362 4 Cl py 135 0.156664 5 O px
# 101 0.130941 4 Cl py 127 0.129814 5 O px
# 107 0.126526 4 Cl py 93 0.116459 4 Cl s
# 161 -0.114572 6 O py 66 -0.105127 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.669271D-01
# MO Center= -3.2D-01, -6.6D-01, -1.4D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.260662 2 C s 72 -0.204122 3 C s
# 132 0.189522 5 O py 204 0.162317 9 H s
# 37 -0.160055 2 C py 162 -0.160352 6 O pz
# 136 0.152556 5 O py 134 -0.149525 5 O s
# 166 -0.142290 6 O pz 128 0.133187 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.541753D-01
# MO Center= -1.3D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.185089 6 O px 163 -0.185341 6 O s
# 133 0.173635 5 O pz 162 0.159735 6 O pz
# 137 0.158112 5 O pz 164 -0.141739 6 O px
# 166 0.137133 6 O pz 159 -0.131325 6 O s
# 156 -0.130188 6 O px 161 0.126546 6 O py
#
# Vector 26 Occ=2.000000D+00 E=-3.281500D-01
# MO Center= -4.1D-02, 1.2D+00, 6.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.407113 2 C s 105 0.406626 4 Cl pz
# 108 0.282649 4 Cl pz 96 -0.253187 4 Cl pz
# 103 0.227851 4 Cl px 102 0.191684 4 Cl pz
# 72 -0.181054 3 C s 106 0.160355 4 Cl px
# 104 0.156386 4 Cl py 14 -0.144436 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.211944D-01
# MO Center= 1.1D-01, 1.3D+00, 6.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.419755 4 Cl px 106 0.290500 4 Cl px
# 105 -0.282456 4 Cl pz 94 -0.260689 4 Cl px
# 100 0.197698 4 Cl px 108 -0.197634 4 Cl pz
# 96 0.175909 4 Cl pz 102 -0.133628 4 Cl pz
# 196 0.114373 8 H s 43 -0.101767 2 C s
#
# Vector 28 Occ=2.000000D+00 E=-3.146733D-01
# MO Center= -4.9D-01, -4.4D-01, -2.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.302790 5 O pz 137 0.292687 5 O pz
# 129 0.209517 5 O pz 103 -0.206281 4 Cl px
# 72 0.200223 3 C s 43 -0.164398 2 C s
# 161 -0.157977 6 O py 106 -0.145611 4 Cl px
# 165 -0.136803 6 O py 94 0.127532 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.806196D-01
# MO Center= 5.9D-02, -9.5D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.281638 2 C s 162 0.249659 6 O pz
# 166 0.244958 6 O pz 161 -0.223629 6 O py
# 165 -0.209262 6 O py 14 -0.205226 1 C s
# 158 0.172895 6 O pz 105 0.160009 4 Cl pz
# 157 -0.154072 6 O py 137 -0.143651 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.855780D-02
# MO Center= 2.3D-01, 6.8D-01, 9.7D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.785298 3 C s 109 -2.211247 4 Cl s
# 43 -1.196181 2 C s 74 1.105743 3 C py
# 111 0.881072 4 Cl py 216 -0.782321 10 H s
# 196 0.616578 8 H s 68 0.559511 3 C s
# 45 -0.530441 2 C py 226 -0.487926 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.581903D-02
# MO Center= 2.9D-01, -2.0D-01, 7.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.320129 1 C s 72 3.176080 3 C s
# 43 -1.500824 2 C s 226 -1.193918 11 H s
# 206 -0.943109 9 H s 216 -0.928475 10 H s
# 45 -0.789158 2 C py 196 -0.703843 8 H s
# 186 -0.541998 7 H s 236 -0.492731 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.084537D-03
# MO Center= -4.0D-01, -2.6D-02, -5.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.587545 10 H s 72 1.277266 3 C s
# 109 -1.114982 4 Cl s 73 -1.041328 3 C px
# 246 -0.998759 13 H s 46 -0.943881 2 C pz
# 236 -0.868097 12 H s 111 0.633423 4 Cl py
# 186 0.596613 7 H s 196 -0.578024 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.149211D-02
# MO Center= 4.7D-01, -5.1D-01, 4.8D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.894176 1 C s 226 2.615218 11 H s
# 43 -2.419380 2 C s 186 -1.862982 7 H s
# 72 -1.366409 3 C s 73 1.116345 3 C px
# 45 -1.031277 2 C py 206 -0.976156 9 H s
# 216 -0.882037 10 H s 236 0.797907 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.342287D-02
# MO Center= 3.9D-01, -1.3D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.924829 9 H s 45 2.312444 2 C py
# 43 -1.992981 2 C s 216 -1.272752 10 H s
# 196 -0.967899 8 H s 186 -0.929634 7 H s
# 205 0.767018 9 H s 73 0.682839 3 C px
# 14 0.675926 1 C s 236 -0.613286 12 H s
#
# Vector 35 Occ=0.000000D+00 E= 3.520930D-02
# MO Center= 2.5D-01, 5.3D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.477340 1 C s 43 -7.961318 2 C s
# 196 -4.084601 8 H s 226 -3.404314 11 H s
# 216 2.962950 10 H s 45 -1.957080 2 C py
# 72 1.956588 3 C s 73 -1.833988 3 C px
# 236 1.614278 12 H s 15 -1.373875 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.779927D-02
# MO Center= 6.6D-01, -3.5D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.278152 2 C s 72 -11.599043 3 C s
# 216 3.260772 10 H s 186 -2.886859 7 H s
# 75 2.624442 3 C pz 45 2.163286 2 C py
# 246 1.720586 13 H s 15 1.588605 1 C px
# 109 1.335126 4 Cl s 236 -1.256238 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.778206D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.987994 9 H s 186 3.895394 7 H s
# 196 -3.433961 8 H s 43 3.393404 2 C s
# 226 3.216827 11 H s 45 -2.766512 2 C py
# 14 -2.406073 1 C s 75 -1.571023 3 C pz
# 16 1.420517 1 C py 17 -1.374690 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.358993D-02
# MO Center= 5.2D-01, -3.1D-01, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.179862 3 C s 43 -8.749625 2 C s
# 44 -2.730518 2 C px 75 -2.505795 3 C pz
# 186 -2.375404 7 H s 15 2.066105 1 C px
# 45 -1.870905 2 C py 109 -1.864348 4 Cl s
# 196 1.724866 8 H s 73 -1.476504 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.097101D-02
# MO Center= 2.1D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.725216 3 C s 109 -4.437564 4 Cl s
# 43 -3.073535 2 C s 111 2.408674 4 Cl py
# 74 2.260265 3 C py 73 -1.452092 3 C px
# 226 -1.426238 11 H s 44 1.335601 2 C px
# 196 -1.313696 8 H s 206 1.214018 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.051458D-02
# MO Center= 2.5D-01, -3.2D-01, 3.8D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.780486 2 C s 14 -8.791715 1 C s
# 72 -7.091382 3 C s 45 5.221071 2 C py
# 206 3.556471 9 H s 75 2.669885 3 C pz
# 17 -2.590140 1 C pz 138 -2.589973 5 O s
# 73 2.230011 3 C px 15 2.043666 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.036813D-02
# MO Center= -1.2D-01, 3.4D-01, -1.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.833961 1 C s 43 -4.809325 2 C s
# 15 -3.615634 1 C px 17 3.398606 1 C pz
# 46 2.471172 2 C pz 167 -2.366735 6 O s
# 206 -1.948122 9 H s 72 -1.928029 3 C s
# 138 -1.649495 5 O s 45 -1.610959 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 9.550980D-02
# MO Center= -1.4D-01, -4.4D-01, -6.6D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.715286 2 C s 14 -8.966962 1 C s
# 72 -8.191668 3 C s 75 4.299329 3 C pz
# 16 2.860927 1 C py 167 2.404985 6 O s
# 186 2.364904 7 H s 216 -2.309603 10 H s
# 44 2.055124 2 C px 246 2.051847 13 H s
#
# Vector 43 Occ=0.000000D+00 E= 1.001351D-01
# MO Center= 2.9D-01, -3.2D-01, 4.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.380795 7 H s 206 -4.329560 9 H s
# 14 4.219889 1 C s 43 3.783028 2 C s
# 216 -3.033037 10 H s 72 -2.722609 3 C s
# 75 2.547038 3 C pz 109 2.557974 4 Cl s
# 15 -2.274733 1 C px 17 2.237196 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089358D-01
# MO Center= 9.2D-01, -2.6D-01, 7.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.864844 3 C s 43 4.746885 2 C s
# 206 -3.416874 9 H s 45 -3.170231 2 C py
# 186 -2.932707 7 H s 15 2.700804 1 C px
# 14 -2.225894 1 C s 226 -2.152691 11 H s
# 216 -2.077849 10 H s 73 1.572134 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.121108D-01
# MO Center= -6.9D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -8.112208 3 C s 43 7.554309 2 C s
# 44 2.889536 2 C px 236 2.718906 12 H s
# 14 -2.520472 1 C s 110 1.822878 4 Cl px
# 206 -1.670720 9 H s 112 1.615716 4 Cl pz
# 109 1.266513 4 Cl s 73 -0.862341 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164188D-01
# MO Center= 7.5D-01, 1.7D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.702249 3 C s 43 -7.067241 2 C s
# 14 3.592011 1 C s 16 -3.549063 1 C py
# 216 -2.968153 10 H s 196 2.920885 8 H s
# 109 -2.727356 4 Cl s 186 -2.690800 7 H s
# 236 1.770861 12 H s 206 -1.661003 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.197415D-01
# MO Center= 3.0D-02, -1.1D+00, -1.0D+00, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.876983 2 C s 72 -17.694104 3 C s
# 46 9.612336 2 C pz 45 7.209354 2 C py
# 74 5.461224 3 C py 73 5.115269 3 C px
# 216 -3.885571 10 H s 14 -3.598655 1 C s
# 109 -2.419911 4 Cl s 186 2.380463 7 H s
#
# Vector 48 Occ=0.000000D+00 E= 1.262307D-01
# MO Center= 1.1D+00, -4.0D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.222891 3 C s 73 -5.514794 3 C px
# 226 -5.493473 11 H s 14 -5.217187 1 C s
# 216 4.921633 10 H s 45 -4.307288 2 C py
# 186 4.271165 7 H s 206 -3.834434 9 H s
# 43 3.197682 2 C s 44 2.988647 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.282034D-01
# MO Center= 1.6D-01, 1.4D-01, 2.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 -4.613760 8 H s 206 4.544656 9 H s
# 45 4.274423 2 C py 46 -4.265447 2 C pz
# 226 -3.721039 11 H s 73 -3.461686 3 C px
# 74 -3.437291 3 C py 109 3.448139 4 Cl s
# 17 -3.010579 1 C pz 43 2.946583 2 C s
#
# Vector 50 Occ=0.000000D+00 E= 1.382693D-01
# MO Center= 2.3D-02, 5.3D-01, -8.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.686728 1 C s 43 -22.877789 2 C s
# 46 9.758742 2 C pz 196 -8.483586 8 H s
# 15 -5.280438 1 C px 45 -3.562037 2 C py
# 74 3.205043 3 C py 167 -3.064647 6 O s
# 236 2.299613 12 H s 17 2.270670 1 C pz
#
# Vector 51 Occ=0.000000D+00 E= 1.441380D-01
# MO Center= 4.0D-01, -7.6D-01, 8.2D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.557967 2 C s 72 -31.911766 3 C s
# 206 -7.539427 9 H s 109 7.427874 4 Cl s
# 14 -5.025450 1 C s 226 4.707727 11 H s
# 44 4.347726 2 C px 196 -3.656824 8 H s
# 46 3.465668 2 C pz 17 -3.052878 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.498384D-01
# MO Center= 8.1D-01, -6.3D-01, 3.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.017760 3 C s 14 -16.364489 1 C s
# 45 -7.670151 2 C py 186 7.605300 7 H s
# 46 -6.872074 2 C pz 75 -6.842197 3 C pz
# 43 -6.752785 2 C s 17 -6.030563 1 C pz
# 226 5.949658 11 H s 216 -5.873260 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.650069D-01
# MO Center= 1.2D-01, -3.8D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.472985 2 C s 14 18.422477 1 C s
# 72 -8.342577 3 C s 46 7.542100 2 C pz
# 109 7.257327 4 Cl s 17 5.255482 1 C pz
# 138 4.156852 5 O s 45 -3.896546 2 C py
# 75 3.375862 3 C pz 226 -2.853667 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.741819D-01
# MO Center= 3.1D-01, -1.0D-01, -6.6D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.348834 2 C s 14 -20.705766 1 C s
# 72 -12.221148 3 C s 44 6.272005 2 C px
# 75 5.686954 3 C pz 74 5.542945 3 C py
# 17 -4.849232 1 C pz 196 -4.677040 8 H s
# 109 -4.647809 4 Cl s 10 -3.521710 1 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.771400D-01
# MO Center= 4.9D-01, -1.8D-01, 3.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.254537 2 C s 109 -14.897617 4 Cl s
# 14 -13.267957 1 C s 74 7.978243 3 C py
# 44 7.078065 2 C px 72 6.069809 3 C s
# 17 -5.157008 1 C pz 196 -4.832370 8 H s
# 111 4.567217 4 Cl py 16 4.257870 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 1.841365D-01
# MO Center= 2.3D-02, -9.5D-01, -9.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.469276 2 C s 14 -17.676440 1 C s
# 72 -13.337280 3 C s 45 8.282478 2 C py
# 15 5.189257 1 C px 186 -5.044994 7 H s
# 17 -4.157292 1 C pz 206 3.631068 9 H s
# 196 3.600821 8 H s 16 -2.625710 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.013549D-01
# MO Center= -1.4D-01, -4.4D-01, -3.6D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.808701 2 C s 72 -17.163642 3 C s
# 14 -4.807927 1 C s 46 4.712778 2 C pz
# 73 4.645157 3 C px 75 4.219678 3 C pz
# 45 3.812944 2 C py 216 -3.275639 10 H s
# 74 3.121762 3 C py 196 2.978841 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.176896D-01
# MO Center= 1.8D-01, -4.6D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.401164 2 C s 72 -20.093100 3 C s
# 74 7.478194 3 C py 109 -6.729099 4 Cl s
# 45 6.685673 2 C py 75 4.727031 3 C pz
# 46 4.536483 2 C pz 14 -4.280842 1 C s
# 44 3.863882 2 C px 10 3.380151 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.242199D-01
# MO Center= -3.7D-01, -2.5D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.618269 2 C s 14 -24.103350 1 C s
# 72 -17.546848 3 C s 109 7.221652 4 Cl s
# 46 -5.803192 2 C pz 39 -5.326991 2 C s
# 17 -4.656009 1 C pz 45 4.419694 2 C py
# 15 3.887050 1 C px 235 -3.354918 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.290476D-01
# MO Center= -2.2D-01, -7.1D-01, -5.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.617501 1 C s 43 -18.371336 2 C s
# 46 7.897402 2 C pz 72 -5.722026 3 C s
# 17 5.597834 1 C pz 109 -3.787581 4 Cl s
# 45 2.967100 2 C py 39 -2.469804 2 C s
# 75 2.463198 3 C pz 93 2.448216 4 Cl s
#
# Vector 61 Occ=0.000000D+00 E= 2.384110D-01
# MO Center= 5.2D-02, -7.6D-01, -7.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.122430 3 C s 43 15.106686 2 C s
# 14 -9.089469 1 C s 10 -5.827526 1 C s
# 46 5.798684 2 C pz 73 5.525677 3 C px
# 226 4.609494 11 H s 39 4.376723 2 C s
# 109 3.195042 4 Cl s 74 3.068355 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.491641D-01
# MO Center= 2.1D-01, -2.7D-01, 1.0D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.857727 1 C s 43 -23.823318 2 C s
# 72 9.201361 3 C s 68 6.165970 3 C s
# 45 -5.532268 2 C py 39 -4.321826 2 C s
# 17 4.236680 1 C pz 15 -3.780145 1 C px
# 109 3.279720 4 Cl s 46 3.102817 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.557392D-01
# MO Center= -2.0D-01, -7.2D-01, -6.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.489454 3 C s 43 -17.802678 2 C s
# 109 -6.987185 4 Cl s 75 -5.617120 3 C pz
# 45 -4.896679 2 C py 44 -3.325283 2 C px
# 215 -2.221678 10 H s 138 2.081379 5 O s
# 39 -2.025396 2 C s 195 2.016227 8 H s
#
# Vector 64 Occ=0.000000D+00 E= 2.680283D-01
# MO Center= 7.7D-02, -9.1D-01, 4.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.105445 3 C s 14 -18.460557 1 C s
# 109 -8.257708 4 Cl s 46 -7.419633 2 C pz
# 206 7.034671 9 H s 45 6.297647 2 C py
# 43 -4.844466 2 C s 75 -4.262270 3 C pz
# 205 4.242470 9 H s 216 -4.162151 10 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.697034D-01
# MO Center= -6.9D-02, -3.1D-01, -8.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 27.035173 3 C s 14 -23.533049 1 C s
# 109 -8.138111 4 Cl s 46 -5.965839 2 C pz
# 17 -4.930539 1 C pz 75 -4.940495 3 C pz
# 195 4.307157 8 H s 45 -2.809102 2 C py
# 196 2.789919 8 H s 215 -2.756668 10 H s
#
# Vector 66 Occ=0.000000D+00 E= 2.914202D-01
# MO Center= 2.0D-01, -7.7D-01, -7.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 36.102431 3 C s 43 -25.323650 2 C s
# 109 -13.715667 4 Cl s 45 -5.817516 2 C py
# 15 -5.048921 1 C px 73 -4.725877 3 C px
# 75 -4.561629 3 C pz 225 -3.687143 11 H s
# 186 3.621048 7 H s 74 3.515246 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014861D-01
# MO Center= 2.5D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.840983 2 C s 14 -12.670912 1 C s
# 72 -8.542422 3 C s 17 -7.639818 1 C pz
# 44 6.776131 2 C px 74 5.276982 3 C py
# 196 -5.272227 8 H s 186 4.769789 7 H s
# 46 4.229321 2 C pz 15 -3.843958 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154688D-01
# MO Center= 1.8D-02, -7.5D-01, -2.8D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.000961 3 C s 109 -11.243126 4 Cl s
# 43 10.204420 2 C s 45 6.359062 2 C py
# 14 -5.454402 1 C s 46 -5.325403 2 C pz
# 206 4.404567 9 H s 215 -3.661955 10 H s
# 44 3.547373 2 C px 185 -3.396240 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.471074D-01
# MO Center= -2.8D-01, -1.7D+00, -4.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.885592 1 C s 43 -20.062421 2 C s
# 45 9.460006 2 C py 46 8.001880 2 C pz
# 206 7.320420 9 H s 72 -4.714906 3 C s
# 140 -4.688780 5 O py 186 -4.409250 7 H s
# 235 4.391297 12 H s 205 4.069521 9 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.485285D-01
# MO Center= -3.6D-01, -8.8D-01, 3.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.400096 2 C s 138 -9.170157 5 O s
# 186 -6.005606 7 H s 15 4.822651 1 C px
# 109 -4.784521 4 Cl s 45 4.615796 2 C py
# 16 -4.461236 1 C py 39 3.994112 2 C s
# 14 3.761983 1 C s 167 -3.696878 6 O s
#
# Vector 71 Occ=0.000000D+00 E= 3.537864D-01
# MO Center= -4.7D-01, -9.0D-01, -1.1D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.124199 2 C s 72 -12.509174 3 C s
# 167 12.092677 6 O s 14 -7.041611 1 C s
# 245 -6.818078 13 H s 46 5.349733 2 C pz
# 138 5.351549 5 O s 15 4.649345 1 C px
# 45 4.294873 2 C py 235 -4.161712 12 H s
#
# Vector 72 Occ=0.000000D+00 E= 3.729377D-01
# MO Center= -1.0D-01, -3.9D-01, -2.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.528788 2 C s 14 -20.398886 1 C s
# 138 -11.999859 5 O s 45 8.729750 2 C py
# 167 6.731656 6 O s 109 -5.144228 4 Cl s
# 206 4.947363 9 H s 72 -4.507162 3 C s
# 73 -4.457108 3 C px 235 4.266781 12 H s
#
# Vector 73 Occ=0.000000D+00 E= 3.820140D-01
# MO Center= 1.7D-01, 1.1D+00, 5.3D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.260016 3 C s 39 -9.057944 2 C s
# 14 -7.302367 1 C s 46 -4.703253 2 C pz
# 43 2.979740 2 C s 44 -2.861125 2 C px
# 35 2.682059 2 C s 196 2.475762 8 H s
# 74 -2.270573 3 C py 109 -2.247757 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.970829D-01
# MO Center= 5.2D-02, 4.6D-01, -1.3D-02, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.220009 1 C s 138 -5.940971 5 O s
# 39 5.214643 2 C s 72 5.117061 3 C s
# 109 -4.342237 4 Cl s 196 -3.714833 8 H s
# 15 -3.354526 1 C px 68 -3.013283 3 C s
# 46 2.837171 2 C pz 195 -2.508853 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081443D-01
# MO Center= 1.2D-01, 6.8D-01, 4.3D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.978358 1 C s 43 -10.637762 2 C s
# 45 -8.682566 2 C py 196 -5.730276 8 H s
# 73 -5.153487 3 C px 206 -4.908676 9 H s
# 39 4.707851 2 C s 15 -4.625309 1 C px
# 10 4.111676 1 C s 16 4.121022 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 4.255883D-01
# MO Center= 1.1D-01, 5.8D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.246327 2 C s 109 -7.539715 4 Cl s
# 14 -5.415193 1 C s 72 5.421136 3 C s
# 68 4.428584 3 C s 138 -3.646500 5 O s
# 74 3.276136 3 C py 45 3.219633 2 C py
# 215 -2.810330 10 H s 206 2.138144 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.377106D-01
# MO Center= 1.6D-01, 5.6D-01, 5.6D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.194871 2 C s 68 -6.636748 3 C s
# 43 -5.922395 2 C s 72 4.736275 3 C s
# 10 -4.344228 1 C s 46 -2.983730 2 C pz
# 75 -2.971933 3 C pz 235 -2.855011 12 H s
# 14 -2.575814 1 C s 138 2.507429 5 O s
#
# Vector 78 Occ=0.000000D+00 E= 4.529869D-01
# MO Center= 1.9D-01, 1.0D+00, 7.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.419650 1 C s 72 -10.797591 3 C s
# 43 -9.176035 2 C s 109 8.118006 4 Cl s
# 68 -4.951566 3 C s 45 -3.121772 2 C py
# 10 2.785227 1 C s 167 -2.729146 6 O s
# 138 2.693434 5 O s 46 2.436336 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.632260D-01
# MO Center= -1.6D-01, 8.3D-01, -1.2D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.215106 3 C s 68 6.000943 3 C s
# 43 -5.347506 2 C s 39 -4.240300 2 C s
# 138 3.756344 5 O s 235 -3.476321 12 H s
# 109 -2.530550 4 Cl s 64 -1.622921 3 C s
# 185 1.615344 7 H s 108 -1.568773 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.658230D-01
# MO Center= -1.1D-01, 1.2D+00, 8.8D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.106679 2 C s 72 -8.245020 3 C s
# 68 -3.447117 3 C s 14 -3.214421 1 C s
# 39 -3.088753 2 C s 75 3.070898 3 C pz
# 226 -2.618422 11 H s 216 2.546275 10 H s
# 10 2.495270 1 C s 73 -2.499557 3 C px
#
# Vector 81 Occ=0.000000D+00 E= 4.747573D-01
# MO Center= 2.9D-01, -5.0D-01, -2.3D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.336098 1 C s 43 -13.617847 2 C s
# 10 12.444204 1 C s 167 -7.929107 6 O s
# 39 -5.600226 2 C s 196 -4.405367 8 H s
# 68 -4.255003 3 C s 6 -3.715786 1 C s
# 45 -3.210122 2 C py 195 -2.983068 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.967825D-01
# MO Center= 5.0D-01, 5.7D-01, 4.5D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.570034 2 C s 72 -12.449632 3 C s
# 14 -11.739114 1 C s 68 -6.329751 3 C s
# 109 4.632950 4 Cl s 10 -3.900431 1 C s
# 17 -3.890512 1 C pz 45 3.627359 2 C py
# 226 3.546829 11 H s 225 3.300958 11 H s
#
# Vector 83 Occ=0.000000D+00 E= 5.087809D-01
# MO Center= 4.5D-01, -3.8D-01, 3.8D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.647870 3 C s 43 -18.800751 2 C s
# 39 5.313853 2 C s 68 -4.698490 3 C s
# 45 -4.594711 2 C py 14 3.063859 1 C s
# 46 -2.966070 2 C pz 42 2.753286 2 C pz
# 109 -2.301999 4 Cl s 11 -2.268749 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.218376D-01
# MO Center= 6.2D-01, -1.6D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.918283 2 C s 14 -17.284253 1 C s
# 72 -14.185674 3 C s 10 -12.294485 1 C s
# 68 -6.179254 3 C s 45 5.495461 2 C py
# 39 4.466128 2 C s 74 3.602683 3 C py
# 138 -3.558467 5 O s 167 3.552961 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.258255D-01
# MO Center= -3.0D-02, -3.2D-01, 4.2D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.255517 1 C s 43 -6.341680 2 C s
# 72 6.191623 3 C s 235 4.160692 12 H s
# 14 3.842549 1 C s 138 -3.781187 5 O s
# 225 3.064852 11 H s 45 -2.691685 2 C py
# 109 -2.312151 4 Cl s 206 -2.199768 9 H s
#
# Vector 86 Occ=0.000000D+00 E= 5.389218D-01
# MO Center= 3.5D-01, -3.8D-01, -1.6D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.158174 1 C s 93 4.039115 4 Cl s
# 68 3.927461 3 C s 245 -3.738116 13 H s
# 39 3.255777 2 C s 72 -2.945057 3 C s
# 216 2.945346 10 H s 10 -2.599968 1 C s
# 43 -2.223577 2 C s 185 1.879200 7 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.473422D-01
# MO Center= 2.6D-01, -2.6D-01, -5.9D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.593576 2 C s 72 -12.309327 3 C s
# 14 -11.168128 1 C s 39 8.024552 2 C s
# 45 5.704330 2 C py 109 -3.898642 4 Cl s
# 68 -3.628080 3 C s 138 -2.794465 5 O s
# 15 2.734102 1 C px 74 2.742532 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.545441D-01
# MO Center= 9.2D-02, -3.8D-01, 1.9D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.726500 2 C s 14 -10.034602 1 C s
# 39 -7.663565 2 C s 109 -7.204375 4 Cl s
# 10 6.740553 1 C s 45 4.496889 2 C py
# 138 -4.285443 5 O s 42 3.437500 2 C pz
# 235 2.995752 12 H s 46 -2.916660 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.766498D-01
# MO Center= 6.2D-02, 4.6D-02, 3.4D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.418573 3 C s 68 10.478676 3 C s
# 109 -8.294902 4 Cl s 43 -7.331641 2 C s
# 10 -7.234933 1 C s 225 -4.374887 11 H s
# 215 -4.107774 10 H s 45 -3.834287 2 C py
# 235 3.852905 12 H s 75 -3.523042 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.818009D-01
# MO Center= 5.1D-01, -3.9D-01, -4.5D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.450527 2 C s 72 -8.046486 3 C s
# 39 -6.985318 2 C s 14 -6.843357 1 C s
# 13 4.463995 1 C pz 45 3.291452 2 C py
# 15 3.098928 1 C px 93 3.063920 4 Cl s
# 40 -2.760957 2 C px 195 2.722972 8 H s
#
# Vector 91 Occ=0.000000D+00 E= 5.921694D-01
# MO Center= 2.6D-02, -3.1D-01, 5.9D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.861783 3 C s 43 9.717817 2 C s
# 14 -9.228331 1 C s 68 8.701448 3 C s
# 45 7.854474 2 C py 39 -7.244834 2 C s
# 93 -5.559090 4 Cl s 215 -5.093066 10 H s
# 46 -4.848658 2 C pz 109 -4.075641 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.028882D-01
# MO Center= 5.4D-01, -6.2D-01, 4.7D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.670563 1 C s 10 11.902717 1 C s
# 43 -6.922337 2 C s 39 -4.609346 2 C s
# 185 -4.015041 7 H s 72 3.777571 3 C s
# 225 -3.744580 11 H s 138 -3.493083 5 O s
# 245 -3.225995 13 H s 6 -2.820218 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.183880D-01
# MO Center= 4.4D-02, -4.0D-01, 1.3D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.971556 2 C s 72 -11.409160 3 C s
# 14 -10.692372 1 C s 39 10.485421 2 C s
# 205 -6.216812 9 H s 93 -4.129153 4 Cl s
# 206 -3.919752 9 H s 109 3.777706 4 Cl s
# 10 -3.656001 1 C s 235 -3.227772 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.275062D-01
# MO Center= 3.5D-01, -1.0D-01, -1.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.759201 1 C s 43 -9.666144 2 C s
# 68 6.879672 3 C s 46 6.022561 2 C pz
# 93 5.157314 4 Cl s 72 -4.767166 3 C s
# 17 4.089865 1 C pz 42 -3.625979 2 C pz
# 109 -3.632011 4 Cl s 74 3.170880 3 C py
#
# Vector 95 Occ=0.000000D+00 E= 6.456021D-01
# MO Center= 3.2D-01, -5.7D-01, -3.6D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.876284 3 C s 43 18.206556 2 C s
# 109 6.212112 4 Cl s 14 -4.203543 1 C s
# 75 3.711389 3 C pz 215 3.630289 10 H s
# 44 3.346297 2 C px 138 -3.199108 5 O s
# 11 -2.962516 1 C px 12 2.627414 1 C py
#
# Vector 96 Occ=0.000000D+00 E= 6.515941D-01
# MO Center= 2.2D-01, 5.7D-02, -2.2D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.991123 1 C s 39 5.777681 2 C s
# 10 4.635302 1 C s 167 -4.515453 6 O s
# 72 4.432691 3 C s 195 -4.388681 8 H s
# 109 -3.523819 4 Cl s 205 -2.744609 9 H s
# 93 2.597671 4 Cl s 68 -2.184953 3 C s
#
# Vector 97 Occ=0.000000D+00 E= 6.744483D-01
# MO Center= 1.9D-01, -5.5D-02, 1.0D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.248849 1 C s 39 14.005509 2 C s
# 43 -13.154580 2 C s 72 -10.654829 3 C s
# 109 8.621587 4 Cl s 93 -4.611217 4 Cl s
# 17 4.296481 1 C pz 74 -3.975722 3 C py
# 44 -3.623917 2 C px 35 -3.275550 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.900442D-01
# MO Center= 4.0D-02, -5.5D-01, -3.9D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.701717 1 C s 167 -9.248328 6 O s
# 68 7.067222 3 C s 138 -6.691932 5 O s
# 43 4.874994 2 C s 6 -4.007071 1 C s
# 40 -3.903416 2 C px 245 3.783388 13 H s
# 72 3.624447 3 C s 45 -3.253699 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.038101D-01
# MO Center= 1.1D-02, -3.7D-01, 6.9D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.027940 3 C s 43 -17.795038 2 C s
# 39 16.517347 2 C s 68 -9.233234 3 C s
# 138 -4.844197 5 O s 109 -4.593937 4 Cl s
# 46 -4.545238 2 C pz 35 -4.414756 2 C s
# 14 -3.977015 1 C s 75 -3.927967 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.277744D-01
# MO Center= -6.7D-02, -7.1D-01, -6.4D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.598555 2 C s 14 -7.701307 1 C s
# 10 6.383033 1 C s 72 -5.366100 3 C s
# 39 -3.205164 2 C s 45 2.744309 2 C py
# 17 -2.641448 1 C pz 46 -2.282308 2 C pz
# 235 -2.256742 12 H s 163 -2.208085 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.471859D-01
# MO Center= -5.4D-03, 8.8D-02, 6.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.548095 2 C s 43 -6.952874 2 C s
# 138 -6.808779 5 O s 14 6.551755 1 C s
# 72 4.330418 3 C s 10 4.282252 1 C s
# 167 -4.042582 6 O s 235 2.972115 12 H s
# 68 2.937096 3 C s 69 -2.456766 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.150150D-01
# MO Center= -3.6D-01, -1.3D-01, 1.4D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -10.301705 2 C s 10 10.064276 1 C s
# 68 5.863127 3 C s 14 5.559948 1 C s
# 72 -4.552399 3 C s 43 -4.473337 2 C s
# 6 -2.893402 1 C s 167 -2.771394 6 O s
# 109 2.117971 4 Cl s 93 -2.101646 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.388656D-01
# MO Center= -1.5D-02, 3.6D-01, 4.1D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.263473 3 C s 43 6.699524 2 C s
# 93 -6.706221 4 Cl s 138 -4.367160 5 O s
# 68 3.773351 3 C s 45 3.745191 2 C py
# 41 2.786873 2 C py 92 2.598477 4 Cl s
# 40 -2.379968 2 C px 167 2.389320 6 O s
#
# Vector 104 Occ=0.000000D+00 E= 8.516060D-01
# MO Center= 3.1D-01, -2.1D-01, -2.1D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.101464 2 C s 10 -10.275222 1 C s
# 93 -5.792929 4 Cl s 72 -3.884428 3 C s
# 68 3.267938 3 C s 35 -3.227837 2 C s
# 6 2.501779 1 C s 13 -2.442777 1 C pz
# 43 2.239301 2 C s 92 2.162376 4 Cl s
#
# Vector 105 Occ=0.000000D+00 E= 8.586013D-01
# MO Center= -3.3D-02, 1.3D-01, 2.5D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.102933 3 C s 39 -7.652028 2 C s
# 14 4.304963 1 C s 45 -3.909225 2 C py
# 43 -3.836444 2 C s 64 -3.270589 3 C s
# 41 -3.025025 2 C py 167 -2.983405 6 O s
# 71 -2.365574 3 C pz 206 -2.137103 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.034580D-01
# MO Center= 1.2D-01, -7.0D-01, -3.3D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.623744 1 C s 43 -6.502037 2 C s
# 72 5.686158 3 C s 39 -5.264500 2 C s
# 14 4.171615 1 C s 42 3.798633 2 C pz
# 45 -3.328516 2 C py 6 -3.226369 1 C s
# 167 -3.163182 6 O s 68 -2.997265 3 C s
#
# Vector 107 Occ=0.000000D+00 E= 9.192364D-01
# MO Center= -1.1D-01, -4.4D-01, 8.8D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.826752 2 C s 68 -5.894457 3 C s
# 138 -5.014235 5 O s 10 -4.853913 1 C s
# 45 4.002961 2 C py 93 3.885563 4 Cl s
# 43 3.521726 2 C s 134 2.798742 5 O s
# 109 -2.636260 4 Cl s 41 2.613812 2 C py
#
# Vector 108 Occ=0.000000D+00 E= 9.356327D-01
# MO Center= 3.1D-01, -5.0D-01, -3.4D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.679109 2 C s 72 -5.121116 3 C s
# 14 -4.181504 1 C s 40 -2.488522 2 C px
# 167 2.479687 6 O s 93 2.466216 4 Cl s
# 134 -2.384123 5 O s 11 2.060708 1 C px
# 13 1.783352 1 C pz 71 1.705024 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.877025D-01
# MO Center= -2.1D-01, -8.7D-01, -6.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.304552 2 C s 72 5.935299 3 C s
# 109 -4.521929 4 Cl s 42 -3.212082 2 C pz
# 138 -3.113809 5 O s 10 -3.023096 1 C s
# 13 -2.804123 1 C pz 41 2.711355 2 C py
# 167 -2.470009 6 O s 45 2.346581 2 C py
#
# Vector 110 Occ=0.000000D+00 E= 1.002039D+00
# MO Center= 2.9D-01, -4.9D-01, -1.5D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.034045 3 C s 10 5.077986 1 C s
# 68 -3.838311 3 C s 43 -3.595376 2 C s
# 12 -3.571813 1 C py 134 -3.435612 5 O s
# 14 3.030297 1 C s 167 -2.731633 6 O s
# 69 2.658135 3 C px 163 -2.257135 6 O s
#
# Vector 111 Occ=0.000000D+00 E= 1.026844D+00
# MO Center= -2.0D-01, -5.1D-01, -6.0D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.776433 2 C s 138 -6.117875 5 O s
# 14 -3.346966 1 C s 167 -3.129062 6 O s
# 40 -3.090881 2 C px 45 2.741379 2 C py
# 109 -2.600152 4 Cl s 72 2.514093 3 C s
# 46 -2.490710 2 C pz 71 -2.072429 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.039076D+00
# MO Center= -4.0D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.727581 2 C s 14 -9.010884 1 C s
# 10 -4.852572 1 C s 39 4.843675 2 C s
# 93 -3.851731 4 Cl s 46 -3.746317 2 C pz
# 163 2.866551 6 O s 134 -2.828558 5 O s
# 40 -2.510018 2 C px 135 -2.341429 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.077180D+00
# MO Center= 3.6D-01, -4.7D-01, -2.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.109731 2 C s 43 4.733016 2 C s
# 68 -3.686152 3 C s 41 2.852378 2 C py
# 138 -2.839877 5 O s 42 -2.727411 2 C pz
# 10 -2.398532 1 C s 93 2.382323 4 Cl s
# 11 2.340860 1 C px 12 -2.260155 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088237D+00
# MO Center= -3.6D-02, -8.2D-01, -4.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.993240 2 C s 10 4.078991 1 C s
# 138 -3.493629 5 O s 163 3.510754 6 O s
# 72 -3.384329 3 C s 68 -3.311747 3 C s
# 206 -2.864699 9 H s 45 -2.774827 2 C py
# 167 -2.396463 6 O s 93 2.157525 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.099734D+00
# MO Center= 5.6D-02, -8.0D-01, -6.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.948556 2 C s 14 -18.899506 1 C s
# 10 -7.318162 1 C s 138 -7.164836 5 O s
# 167 6.742130 6 O s 39 6.221880 2 C s
# 72 -6.044008 3 C s 45 5.627444 2 C py
# 68 -4.554489 3 C s 134 3.507381 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103066D+00
# MO Center= 2.7D-01, -7.0D-01, -2.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.865730 1 C s 43 -7.832875 2 C s
# 10 3.808892 1 C s 134 3.060835 5 O s
# 46 2.800306 2 C pz 11 -2.009639 1 C px
# 45 -1.904457 2 C py 93 1.760664 4 Cl s
# 71 -1.623654 3 C pz 196 -1.518962 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117339D+00
# MO Center= -6.1D-01, -8.3D-01, 7.9D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.531851 2 C s 138 -7.436889 5 O s
# 14 -7.238352 1 C s 45 3.496131 2 C py
# 10 -3.151939 1 C s 39 2.704187 2 C s
# 109 -2.311230 4 Cl s 134 2.221042 5 O s
# 15 1.957026 1 C px 135 -1.832462 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122120D+00
# MO Center= 7.2D-02, -8.8D-01, -6.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.005582 2 C s 10 -6.960232 1 C s
# 43 5.567576 2 C s 68 -5.044381 3 C s
# 14 -3.056679 1 C s 134 -2.463791 5 O s
# 42 -2.134790 2 C pz 163 2.087725 6 O s
# 64 1.983474 3 C s 72 -1.822397 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 1.149913D+00
# MO Center= 2.7D-01, -8.3D-01, -8.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.186999 2 C s 14 9.652703 1 C s
# 163 7.997656 6 O s 10 -6.664569 1 C s
# 167 -4.219452 6 O s 138 3.022996 5 O s
# 46 2.755983 2 C pz 11 2.643611 1 C px
# 39 2.212461 2 C s 159 -2.019924 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.156128D+00
# MO Center= -1.9D-01, -6.5D-01, 2.9D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.550024 2 C s 39 3.548153 2 C s
# 41 -3.352462 2 C py 68 3.083334 3 C s
# 10 -2.432474 1 C s 138 -2.127310 5 O s
# 71 -2.024239 3 C pz 205 -1.993087 9 H s
# 163 -1.717122 6 O s 70 -1.649444 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177336D+00
# MO Center= -1.4D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.155147 2 C s 72 -9.425437 3 C s
# 10 -8.363019 1 C s 39 6.760428 2 C s
# 14 -5.488996 1 C s 68 -5.032436 3 C s
# 44 3.926937 2 C px 167 3.672714 6 O s
# 46 3.433657 2 C pz 134 -3.417565 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.190898D+00
# MO Center= -1.6D-01, -6.1D-01, -2.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.625874 2 C s 163 -6.003219 6 O s
# 72 -5.270258 3 C s 45 4.588525 2 C py
# 14 -3.622482 1 C s 134 -3.116783 5 O s
# 68 -2.921162 3 C s 15 2.891185 1 C px
# 167 2.883670 6 O s 41 2.793315 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.214494D+00
# MO Center= 2.6D-01, -4.8D-01, 1.4D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.459919 3 C s 14 5.252719 1 C s
# 10 5.067531 1 C s 43 -4.654747 2 C s
# 138 -4.651089 5 O s 134 4.244384 5 O s
# 39 -4.033401 2 C s 68 3.952003 3 C s
# 167 -2.582428 6 O s 109 -2.448844 4 Cl s
#
# Vector 124 Occ=0.000000D+00 E= 1.221000D+00
# MO Center= 3.7D-01, -5.4D-01, -4.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.297978 3 C s 72 7.593946 3 C s
# 134 -5.048455 5 O s 43 -4.674658 2 C s
# 40 -4.298654 2 C px 10 3.965599 1 C s
# 71 -2.988702 3 C pz 12 -2.840730 1 C py
# 64 -2.571045 3 C s 163 -2.319013 6 O s
#
# Vector 125 Occ=0.000000D+00 E= 1.226819D+00
# MO Center= 1.9D-01, -4.2D-01, 3.9D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.983837 1 C s 39 -5.632760 2 C s
# 40 3.608714 2 C px 70 2.668465 3 C py
# 6 -2.521424 1 C s 41 -2.495133 2 C py
# 68 2.493471 3 C s 11 -2.471108 1 C px
# 93 -2.480571 4 Cl s 14 2.423217 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.264615D+00
# MO Center= 5.1D-02, -5.8D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.691485 3 C s 43 7.150802 2 C s
# 68 -6.477201 3 C s 134 -3.455362 5 O s
# 42 3.010360 2 C pz 11 -2.609334 1 C px
# 109 2.157536 4 Cl s 225 1.818595 11 H s
# 14 -1.754760 1 C s 64 1.611615 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272945D+00
# MO Center= 3.3D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.478423 2 C s 39 4.617405 2 C s
# 138 -3.416830 5 O s 134 -3.313062 5 O s
# 40 -2.935292 2 C px 68 -2.893973 3 C s
# 10 2.733616 1 C s 14 -2.694781 1 C s
# 93 -2.178244 4 Cl s 64 1.984554 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.309893D+00
# MO Center= 2.8D-01, -3.2D-01, -2.8D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.671504 1 C s 43 -3.978690 2 C s
# 35 -2.405067 2 C s 70 -2.305029 3 C py
# 46 2.201901 2 C pz 58 -2.113727 2 C dzz
# 72 2.046925 3 C s 13 1.873165 1 C pz
# 42 -1.864351 2 C pz 196 -1.731196 8 H s
#
# Vector 129 Occ=0.000000D+00 E= 1.316105D+00
# MO Center= 3.2D-01, -4.4D-01, -3.0D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.689328 3 C s 43 7.889576 2 C s
# 10 -7.703923 1 C s 14 -5.636098 1 C s
# 64 -4.031098 3 C s 71 -3.881852 3 C pz
# 72 -3.107053 3 C s 13 -2.817291 1 C pz
# 85 -2.746284 3 C dyy 6 2.556011 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321281D+00
# MO Center= 3.8D-01, -4.2D-01, -1.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.369684 1 C s 10 6.445472 1 C s
# 72 -5.585971 3 C s 43 -4.958025 2 C s
# 39 -4.033661 2 C s 41 -3.950467 2 C py
# 109 2.929911 4 Cl s 215 2.897252 10 H s
# 13 2.843001 1 C pz 70 -2.827296 3 C py
#
# Vector 131 Occ=0.000000D+00 E= 1.365396D+00
# MO Center= 2.5D-01, -5.1D-01, -5.3D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.466626 2 C s 68 -5.283875 3 C s
# 43 -5.012044 2 C s 134 4.305279 5 O s
# 13 4.068135 1 C pz 163 3.507695 6 O s
# 42 3.453513 2 C pz 71 3.432562 3 C pz
# 167 2.874085 6 O s 12 2.805027 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391258D+00
# MO Center= 1.5D-01, -4.0D-01, -2.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.167711 2 C s 10 -4.127454 1 C s
# 72 -3.708730 3 C s 163 -3.703610 6 O s
# 68 3.310475 3 C s 39 2.690985 2 C s
# 6 2.404240 1 C s 29 2.236889 1 C dzz
# 195 2.196630 8 H s 167 2.170024 6 O s
#
# Vector 133 Occ=0.000000D+00 E= 1.400275D+00
# MO Center= 1.2D-01, -5.4D-01, -2.7D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.450624 1 C s 68 4.718530 3 C s
# 6 -4.126476 1 C s 134 -4.115677 5 O s
# 163 3.351201 6 O s 45 -2.977733 2 C py
# 43 -2.956467 2 C s 27 -2.935070 1 C dyy
# 14 2.892244 1 C s 29 -2.835785 1 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 1.411955D+00
# MO Center= 1.2D-02, -8.0D-01, -4.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.181429 1 C s 39 -5.457229 2 C s
# 43 -5.371239 2 C s 68 5.391616 3 C s
# 14 3.297016 1 C s 235 3.094314 12 H s
# 163 -3.003903 6 O s 167 -2.970262 6 O s
# 245 2.962651 13 H s 41 -2.673786 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425266D+00
# MO Center= 1.1D-01, -8.6D-01, -4.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.089029 1 C s 14 8.998865 1 C s
# 72 -5.474016 3 C s 43 -4.202574 2 C s
# 167 -3.136711 6 O s 68 3.111539 3 C s
# 134 -3.087220 5 O s 6 -2.973716 1 C s
# 109 2.878302 4 Cl s 40 -2.544250 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457690D+00
# MO Center= 2.9D-01, -6.9D-01, 1.5D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.543622 3 C s 10 4.179235 1 C s
# 194 3.324598 8 H s 138 2.861014 5 O s
# 42 2.699652 2 C pz 163 2.581319 6 O s
# 27 -2.383508 1 C dyy 6 -2.273590 1 C s
# 12 -2.274055 1 C py 40 2.162247 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 1.463870D+00
# MO Center= 3.1D-01, -7.2D-01, 5.3D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.043863 2 C s 10 4.525066 1 C s
# 68 -4.198470 3 C s 205 -3.498869 9 H s
# 72 -2.702262 3 C s 11 -2.494660 1 C px
# 206 -2.497065 9 H s 45 -2.377528 2 C py
# 64 2.149832 3 C s 134 -2.137283 5 O s
#
# Vector 138 Occ=0.000000D+00 E= 1.469231D+00
# MO Center= -3.2D-01, -4.7D-01, 3.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.288592 3 C s 42 3.866977 2 C pz
# 39 -3.820501 2 C s 235 3.590184 12 H s
# 64 -3.223233 3 C s 138 -2.905499 5 O s
# 134 -2.831604 5 O s 82 -2.741706 3 C dxx
# 6 2.674055 1 C s 27 2.281587 1 C dyy
#
# Vector 139 Occ=0.000000D+00 E= 1.483134D+00
# MO Center= 3.3D-01, -3.6D-01, -3.6D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.092212 1 C s 72 -5.197261 3 C s
# 39 -4.504007 2 C s 11 3.380176 1 C px
# 46 2.936634 2 C pz 35 2.629740 2 C s
# 41 -2.574010 2 C py 58 2.541092 2 C dzz
# 134 2.488895 5 O s 40 2.465960 2 C px
#
# Vector 140 Occ=0.000000D+00 E= 1.525675D+00
# MO Center= 8.5D-01, -1.5D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.741535 3 C s 14 4.834860 1 C s
# 39 -3.549781 2 C s 85 -3.509553 3 C dyy
# 87 -3.265602 3 C dzz 64 -2.940117 3 C s
# 215 -2.849967 10 H s 185 -2.607522 7 H s
# 10 2.347422 1 C s 82 -2.342497 3 C dxx
#
# Vector 141 Occ=0.000000D+00 E= 1.546115D+00
# MO Center= 2.8D-01, -4.1D-01, -2.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.127705 3 C s 39 -4.000897 2 C s
# 64 3.929533 3 C s 184 -3.395037 7 H s
# 24 3.355892 1 C dxx 68 -3.149668 3 C s
# 82 3.123887 3 C dxx 14 -3.072329 1 C s
# 6 2.391798 1 C s 43 -2.379899 2 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.570651D+00
# MO Center= 4.8D-01, -6.2D-01, 2.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.144631 3 C s 14 -6.788212 1 C s
# 39 5.376298 2 C s 45 -3.953111 2 C py
# 205 -3.888590 9 H s 41 -3.860470 2 C py
# 204 -2.955683 9 H s 109 -2.928201 4 Cl s
# 215 -2.764423 10 H s 214 -2.623808 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593640D+00
# MO Center= 1.7D-01, -5.9D-01, 8.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.589223 2 C s 10 7.403004 1 C s
# 14 7.418681 1 C s 72 -5.376147 3 C s
# 58 -4.143108 2 C dzz 35 -3.633596 2 C s
# 53 -3.277702 2 C dxx 167 -3.144812 6 O s
# 205 -2.949395 9 H s 195 -2.914721 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609168D+00
# MO Center= 1.1D-01, -5.7D-01, 8.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.824446 3 C s 10 9.506047 1 C s
# 43 -7.057412 2 C s 167 -4.786625 6 O s
# 138 -4.558049 5 O s 6 -4.454721 1 C s
# 24 -3.643240 1 C dxx 27 -2.803075 1 C dyy
# 29 -2.750016 1 C dzz 224 -2.656503 11 H s
#
# Vector 145 Occ=0.000000D+00 E= 1.619373D+00
# MO Center= 2.0D-02, -3.2D-01, 1.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.028535 2 C s 68 -9.804792 3 C s
# 43 -6.839294 2 C s 72 6.644729 3 C s
# 35 -5.645533 2 C s 56 -4.692233 2 C dyy
# 53 -4.100290 2 C dxx 41 3.791767 2 C py
# 64 3.479116 3 C s 82 3.137757 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640385D+00
# MO Center= 2.4D-01, -6.3D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 23.022540 2 C s 10 -16.313220 1 C s
# 35 -7.460593 2 C s 56 -6.387144 2 C dyy
# 6 5.577122 1 C s 14 5.321905 1 C s
# 58 -5.110182 2 C dzz 68 -4.614860 3 C s
# 27 4.494423 1 C dyy 53 -4.174684 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.694805D+00
# MO Center= -6.1D-02, -4.8D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.713659 1 C s 39 -8.249537 2 C s
# 204 -3.541663 9 H s 35 3.297781 2 C s
# 57 -3.305010 2 C dyz 41 -3.161119 2 C py
# 43 3.106410 2 C s 56 3.101984 2 C dyy
# 24 -2.573068 1 C dxx 42 2.516175 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.800170D+00
# MO Center= 6.9D-02, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.657617 4 Cl s 72 9.353857 3 C s
# 109 -7.316639 4 Cl s 43 -6.102851 2 C s
# 122 -5.148408 4 Cl dyy 119 -5.027961 4 Cl dxx
# 124 -5.023343 4 Cl dzz 68 -4.949735 3 C s
# 10 3.498537 1 C s 64 2.720725 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860587D+00
# MO Center= -4.9D-01, -7.4D-01, -6.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.166495 2 C s 14 -6.054568 1 C s
# 39 5.091551 2 C s 68 -3.580033 3 C s
# 72 -3.243938 3 C s 41 2.624787 2 C py
# 45 1.863878 2 C py 93 1.847653 4 Cl s
# 10 -1.637799 1 C s 57 1.522990 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.914812D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.187430 1 C s 39 -2.324487 2 C s
# 72 -2.172868 3 C s 10 2.161525 1 C s
# 134 -1.625752 5 O s 6 -1.602262 1 C s
# 27 -1.572492 1 C dyy 194 1.559191 8 H s
# 55 -1.163348 2 C dxz 179 1.131464 6 O dxz
#
# Vector 151 Occ=0.000000D+00 E= 2.006372D+00
# MO Center= -1.9D-01, -1.0D+00, -7.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.402215 3 C s 43 4.097609 2 C s
# 42 -2.121308 2 C pz 46 1.603587 2 C pz
# 14 1.443835 1 C s 54 -1.372335 2 C dxy
# 224 -1.162736 11 H s 39 -0.982668 2 C s
# 74 0.978985 3 C py 27 0.924686 1 C dyy
#
# Vector 152 Occ=0.000000D+00 E= 2.043013D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.667190 2 C s 10 4.024871 1 C s
# 68 -3.846584 3 C s 72 -3.714889 3 C s
# 55 2.534455 2 C dxz 24 -2.080450 1 C dxx
# 14 -1.999726 1 C s 25 -1.559127 1 C dxy
# 109 1.517601 4 Cl s 6 -1.479012 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 2.121174D+00
# MO Center= -8.3D-01, -7.6D-01, -2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.978540 1 C s 72 3.566841 3 C s
# 134 -2.785511 5 O s 39 -2.763449 2 C s
# 54 -2.357106 2 C dxy 35 2.138865 2 C s
# 204 -1.956462 9 H s 43 1.740864 2 C s
# 135 -1.662095 5 O px 41 -1.636207 2 C py
#
# Vector 154 Occ=0.000000D+00 E= 2.178380D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.274044 6 O s 14 -1.968585 1 C s
# 26 -1.887983 1 C dxz 138 1.887675 5 O s
# 68 -1.680716 3 C s 167 1.583615 6 O s
# 55 -1.545296 2 C dxz 165 1.374821 6 O py
# 10 -1.245925 1 C s 234 1.251225 12 H s
#
# Vector 155 Occ=0.000000D+00 E= 2.232051D+00
# MO Center= 1.8D-01, -1.1D+00, -1.5D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.217460 6 O s 43 -4.751302 2 C s
# 10 -4.442113 1 C s 12 2.289750 1 C py
# 14 2.291561 1 C s 28 -2.184801 1 C dyz
# 134 2.047053 5 O s 165 1.825853 6 O py
# 166 1.814158 6 O pz 164 1.740377 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274040D+00
# MO Center= -5.8D-01, -2.3D-01, -5.5D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.282681 2 C s 39 4.589458 2 C s
# 134 -4.280018 5 O s 40 -3.662916 2 C px
# 138 -3.647237 5 O s 135 -3.035014 5 O px
# 109 -2.787635 4 Cl s 163 -2.722111 6 O s
# 68 2.560744 3 C s 234 -2.105654 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322122D+00
# MO Center= 1.3D-03, 1.3D+00, 5.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.233249 2 C s 163 2.712030 6 O s
# 244 -2.477966 13 H s 103 -1.900163 4 Cl px
# 100 1.683751 4 Cl px 134 -1.625057 5 O s
# 72 -1.408575 3 C s 164 -1.370577 6 O px
# 10 1.247917 1 C s 14 -1.246777 1 C s
#
# Vector 158 Occ=0.000000D+00 E= 2.329368D+00
# MO Center= -1.7D-03, -8.0D-01, -1.2D+00, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.357640 6 O s 244 -7.005250 13 H s
# 164 -4.006186 6 O px 250 -2.885528 13 H px
# 72 2.729542 3 C s 134 -2.566879 5 O s
# 167 -2.200476 6 O s 245 1.945645 13 H s
# 45 -1.612883 2 C py 168 1.552842 6 O px
#
# Vector 159 Occ=0.000000D+00 E= 2.368938D+00
# MO Center= -7.4D-01, -5.9D-02, 8.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.007317 2 C s 234 6.250765 12 H s
# 134 -5.937465 5 O s 72 -5.292977 3 C s
# 14 -3.627805 1 C s 136 -3.633362 5 O py
# 241 -2.441562 12 H py 39 -1.948963 2 C s
# 244 1.735201 13 H s 35 1.448617 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.375936D+00
# MO Center= -3.4D-03, 1.4D+00, 6.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.890783 2 C s 39 -4.074863 2 C s
# 134 2.803294 5 O s 14 -2.754488 1 C s
# 72 -2.085319 3 C s 105 -1.925653 4 Cl pz
# 244 -1.822099 13 H s 102 1.627694 4 Cl pz
# 163 1.507314 6 O s 41 -1.308226 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424668D+00
# MO Center= 7.0D-02, 1.7D+00, 9.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.952539 2 C s 39 4.923057 2 C s
# 14 -3.543201 1 C s 68 -2.796138 3 C s
# 10 -2.667080 1 C s 134 -2.014386 5 O s
# 115 1.831278 4 Cl dxz 121 -1.352065 4 Cl dxz
# 72 -1.329597 3 C s 45 1.224414 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.448835D+00
# MO Center= -1.7D-01, 1.2D+00, 6.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.204044 2 C s 134 4.580410 5 O s
# 68 -3.743608 3 C s 234 -3.761224 12 H s
# 136 2.212763 5 O py 35 -1.992278 2 C s
# 10 -1.641916 1 C s 71 1.601220 3 C pz
# 53 -1.472168 2 C dxx 241 1.478464 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.459918D+00
# MO Center= -7.1D-02, 9.2D-01, 6.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.347337 2 C s 10 -3.091546 1 C s
# 138 -2.763255 5 O s 35 -2.700899 2 C s
# 56 -2.360208 2 C dyy 68 -2.350048 3 C s
# 72 1.994385 3 C s 58 -1.937997 2 C dzz
# 104 1.846589 4 Cl py 234 -1.819081 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.530379D+00
# MO Center= 9.4D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.707467 2 C s 14 -2.754438 1 C s
# 138 -1.488870 5 O s 114 -1.421862 4 Cl dxy
# 45 1.281282 2 C py 120 1.251129 4 Cl dxy
# 40 -1.203194 2 C px 215 -1.185600 10 H s
# 73 1.130761 3 C px 39 1.020414 2 C s
#
# Vector 165 Occ=0.000000D+00 E= 2.605429D+00
# MO Center= 9.0D-02, 1.4D+00, 7.9D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.972441 2 C s 138 -2.263623 5 O s
# 10 -1.996267 1 C s 35 -1.941087 2 C s
# 163 1.863945 6 O s 68 -1.841902 3 C s
# 41 1.819807 2 C py 72 1.638300 3 C s
# 56 -1.590593 2 C dyy 123 -1.514196 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638886D+00
# MO Center= 1.5D-01, -7.5D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.910386 1 C s 43 -3.886904 2 C s
# 10 3.201322 1 C s 93 2.267195 4 Cl s
# 167 -2.237773 6 O s 184 2.049574 7 H s
# 11 -1.598462 1 C px 163 1.578934 6 O s
# 45 -1.479575 2 C py 194 -1.469853 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.689506D+00
# MO Center= -2.1D-01, 7.6D-01, 5.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -6.290116 4 Cl s 43 5.805423 2 C s
# 68 4.673682 3 C s 14 -3.243100 1 C s
# 39 -3.012324 2 C s 138 -2.482452 5 O s
# 134 1.918659 5 O s 119 1.732014 4 Cl dxx
# 124 1.713165 4 Cl dzz 92 1.545854 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712746D+00
# MO Center= -5.5D-01, -1.7D-01, -3.8D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.886534 2 C s 72 -9.245526 3 C s
# 14 -8.403706 1 C s 39 -5.184809 2 C s
# 45 3.312496 2 C py 93 2.087156 4 Cl s
# 134 2.032832 5 O s 138 -1.935043 5 O s
# 68 -1.764752 3 C s 15 1.626408 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.773648D+00
# MO Center= 4.8D-01, -4.0D-01, 6.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.281861 3 C s 214 3.107048 10 H s
# 204 -2.936307 9 H s 68 -2.682762 3 C s
# 138 -2.030779 5 O s 109 -2.017292 4 Cl s
# 43 -1.909505 2 C s 163 -1.720522 6 O s
# 41 -1.690335 2 C py 224 1.661343 11 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.807233D+00
# MO Center= 2.5D-01, -1.0D-02, 5.3D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.595137 11 H s 69 2.512423 3 C px
# 14 -2.430243 1 C s 194 -2.101851 8 H s
# 214 -2.094410 10 H s 71 -1.638397 3 C pz
# 39 1.323266 2 C s 134 -1.275130 5 O s
# 163 -1.278362 6 O s 244 -1.168272 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847645D+00
# MO Center= 8.2D-01, -6.4D-01, -5.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.664534 1 C s 184 3.895945 7 H s
# 68 2.923198 3 C s 43 -2.691736 2 C s
# 11 -2.148655 1 C px 41 -2.093763 2 C py
# 10 -1.831407 1 C s 204 -1.393932 9 H s
# 39 -1.349878 2 C s 183 -1.200514 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.921136D+00
# MO Center= 1.1D-01, -2.8D-01, -3.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.371112 2 C s 194 -2.575718 8 H s
# 72 -2.427812 3 C s 224 -2.414105 11 H s
# 35 -2.087744 2 C s 184 1.791766 7 H s
# 14 -1.766808 1 C s 244 -1.695957 13 H s
# 12 1.603461 1 C py 134 -1.591953 5 O s
#
# Vector 173 Occ=0.000000D+00 E= 3.013822D+00
# MO Center= 2.7D-01, -9.4D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.735132 9 H s 41 3.680738 2 C py
# 14 2.395035 1 C s 134 -2.087579 5 O s
# 214 1.590251 10 H s 56 -1.441502 2 C dyy
# 203 -1.202028 9 H s 57 1.095577 2 C dyz
# 35 -1.077864 2 C s 211 1.037499 9 H py
#
# Vector 174 Occ=0.000000D+00 E= 3.044305D+00
# MO Center= 4.5D-01, -2.9D-01, 1.3D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.851517 2 C s 194 -3.204070 8 H s
# 14 -3.162085 1 C s 10 3.010435 1 C s
# 68 -2.948792 3 C s 72 -2.670991 3 C s
# 214 2.472655 10 H s 184 -2.155657 7 H s
# 163 -2.144564 6 O s 167 2.102637 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.134149D+00
# MO Center= 2.0D-01, -7.8D-01, 1.7D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.562210 1 C s 204 -2.980079 9 H s
# 224 -2.947210 11 H s 167 -2.712604 6 O s
# 41 -2.476487 2 C py 14 2.389357 1 C s
# 68 2.297356 3 C s 72 -2.199721 3 C s
# 138 -2.046827 5 O s 43 1.871113 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190429D+00
# MO Center= 1.1D-01, -3.0D-01, 7.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.551052 5 O s 214 -2.496274 10 H s
# 43 2.272497 2 C s 138 -2.048281 5 O s
# 69 1.669978 3 C px 224 1.473921 11 H s
# 151 -1.311115 5 O dyy 153 -1.165575 5 O dzz
# 73 -1.031729 3 C px 148 -1.027815 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201920D+00
# MO Center= 4.6D-01, -7.7D-01, -7.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.619809 2 C s 14 5.541628 1 C s
# 163 5.393239 6 O s 39 3.845000 2 C s
# 167 -3.137243 6 O s 68 -2.879401 3 C s
# 10 -2.101572 1 C s 177 -1.689355 6 O dxx
# 194 -1.681498 8 H s 180 -1.554738 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.275260D+00
# MO Center= 4.0D-01, -7.3D-01, -7.7D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.436619 2 C s 163 -4.984478 6 O s
# 14 -4.568344 1 C s 72 -3.421951 3 C s
# 167 3.086834 6 O s 214 -1.590785 10 H s
# 204 -1.578626 9 H s 177 1.403199 6 O dxx
# 244 1.378123 13 H s 180 1.193331 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.302658D+00
# MO Center= -5.5D-01, -5.2D-01, -3.7D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.891796 5 O s 138 -5.166181 5 O s
# 43 4.997051 2 C s 163 2.219509 6 O s
# 14 -2.157138 1 C s 151 -2.119470 5 O dyy
# 153 -2.043044 5 O dzz 10 -2.029194 1 C s
# 148 -1.969677 5 O dxx 184 1.966026 7 H s
#
# Vector 180 Occ=0.000000D+00 E= 3.351401D+00
# MO Center= 4.3D-01, 1.9D-02, 5.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.477671 2 C pz 70 2.475639 3 C py
# 10 2.168924 1 C s 134 -2.135245 5 O s
# 66 1.667893 3 C py 41 1.592292 2 C py
# 104 1.578554 4 Cl py 86 -1.499870 3 C dyz
# 39 1.452292 2 C s 163 -1.442512 6 O s
#
# Vector 181 Occ=0.000000D+00 E= 3.368645D+00
# MO Center= 4.0D-01, -2.5D-01, 4.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.574210 6 O s 68 -3.660829 3 C s
# 72 -3.129311 3 C s 10 -2.847676 1 C s
# 214 -2.678994 10 H s 64 2.252730 3 C s
# 224 -2.083296 11 H s 82 2.047038 3 C dxx
# 194 2.027662 8 H s 14 1.930369 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.407255D+00
# MO Center= 4.0D-01, -4.5D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.612561 1 C s 43 -3.086814 2 C s
# 13 2.812311 1 C pz 163 2.681457 6 O s
# 68 -2.438181 3 C s 39 -2.392087 2 C s
# 14 2.245439 1 C s 64 2.156769 3 C s
# 42 2.078177 2 C pz 72 1.838394 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.457706D+00
# MO Center= 4.0D-01, -3.7D-01, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.699098 2 C s 163 -4.864665 6 O s
# 14 -3.741747 1 C s 72 -1.916260 3 C s
# 138 -1.631911 5 O s 184 1.618946 7 H s
# 28 1.310357 1 C dyz 45 1.213298 2 C py
# 39 -1.202062 2 C s 7 -1.186367 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.484046D+00
# MO Center= 1.5D-01, -5.5D-01, 3.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.237846 5 O s 43 -3.194597 2 C s
# 163 2.681541 6 O s 40 2.594511 2 C px
# 14 2.375160 1 C s 39 -1.816862 2 C s
# 135 1.755927 5 O px 36 1.705498 2 C px
# 214 1.676450 10 H s 72 1.568873 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.499227D+00
# MO Center= 3.0D-01, -3.0D-01, 6.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.868996 5 O s 138 -1.432492 5 O s
# 39 -1.325828 2 C s 41 1.314551 2 C py
# 72 1.291682 3 C s 163 -1.201518 6 O s
# 184 1.182634 7 H s 135 1.156582 5 O px
# 204 1.145396 9 H s 86 1.106535 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509233D+00
# MO Center= 4.5D-01, -3.4D-01, 1.6D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.812906 3 C s 43 3.790728 2 C s
# 68 2.607742 3 C s 224 -2.598272 11 H s
# 42 -2.044359 2 C pz 65 -1.685330 3 C px
# 25 -1.532724 1 C dxy 10 -1.479129 1 C s
# 11 1.447661 1 C px 69 -1.361069 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.532383D+00
# MO Center= 3.6D-01, -3.1D-01, 4.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.491216 1 C s 204 2.497623 9 H s
# 134 2.352551 5 O s 72 -2.268586 3 C s
# 214 2.245357 10 H s 35 -2.003393 2 C s
# 138 -1.808845 5 O s 83 1.607317 3 C dxy
# 64 -1.553159 3 C s 69 -1.444979 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563871D+00
# MO Center= 4.1D-01, -5.6D-01, -2.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.185968 1 C s 163 3.035375 6 O s
# 39 -2.987564 2 C s 43 -2.421862 2 C s
# 194 2.242676 8 H s 68 2.158756 3 C s
# 13 2.129094 1 C pz 224 2.020954 11 H s
# 71 -1.986353 3 C pz 184 -1.878847 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597637D+00
# MO Center= 5.0D-01, -4.0D-01, -1.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.362825 3 C s 194 2.763593 8 H s
# 12 -2.128554 1 C py 39 2.008107 2 C s
# 8 -1.820536 1 C py 41 1.781583 2 C py
# 68 -1.536828 3 C s 109 -1.497247 4 Cl s
# 184 -1.402777 7 H s 11 1.364001 1 C px
#
# Vector 190 Occ=0.000000D+00 E= 3.626865D+00
# MO Center= 3.7D-01, -4.9D-01, -1.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.327835 2 C s 10 -3.930439 1 C s
# 55 -2.135233 2 C dxz 163 1.882772 6 O s
# 35 -1.770613 2 C s 42 -1.766102 2 C pz
# 28 -1.643689 1 C dyz 41 1.634948 2 C py
# 83 -1.449094 3 C dxy 69 1.409690 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642581D+00
# MO Center= 2.6D-01, -6.8D-01, -2.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.467278 2 C s 10 6.214988 1 C s
# 43 -4.629939 2 C s 14 3.570160 1 C s
# 6 -3.417145 1 C s 68 3.268357 3 C s
# 167 -2.804967 6 O s 194 2.748870 8 H s
# 57 -2.706425 2 C dyz 41 -2.386636 2 C py
#
# Vector 192 Occ=0.000000D+00 E= 3.671183D+00
# MO Center= 3.2D-01, -7.3D-01, -5.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.211755 1 C s 55 -2.209334 2 C dxz
# 72 -1.673672 3 C s 7 1.645870 1 C px
# 40 1.634527 2 C px 13 -1.581330 1 C pz
# 42 -1.503129 2 C pz 29 -1.458833 1 C dzz
# 38 -1.211712 2 C pz 58 1.024649 2 C dzz
#
# Vector 193 Occ=0.000000D+00 E= 3.675829D+00
# MO Center= 1.4D-01, -7.3D-01, -8.2D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.357538 5 O s 43 2.203220 2 C s
# 54 -1.824888 2 C dxy 163 -1.762358 6 O s
# 58 1.688068 2 C dzz 184 1.674498 7 H s
# 24 -1.526067 1 C dxx 26 1.532617 1 C dxz
# 68 -1.421470 3 C s 14 -1.217742 1 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.685829D+00
# MO Center= 5.0D-01, -4.0D-01, 3.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.926677 3 C s 14 2.017516 1 C s
# 57 -1.577853 2 C dyz 72 -1.441349 3 C s
# 224 -1.442671 11 H s 25 1.293275 1 C dxy
# 71 -1.235287 3 C pz 163 1.200461 6 O s
# 184 1.197662 7 H s 10 -1.089728 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.710248D+00
# MO Center= 1.8D-01, -6.2D-01, 7.6D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.210494 10 H s 57 2.118302 2 C dyz
# 43 1.872432 2 C s 194 1.821675 8 H s
# 84 -1.682909 3 C dxz 54 -1.636555 2 C dxy
# 224 -1.543875 11 H s 65 -1.436749 3 C px
# 28 1.320909 1 C dyz 14 -1.303286 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.739433D+00
# MO Center= 1.5D-01, -5.4D-01, -4.8D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.736340 9 H s 39 3.705159 2 C s
# 56 -3.693577 2 C dyy 134 -3.642449 5 O s
# 184 2.656229 7 H s 35 -2.481874 2 C s
# 24 -1.977992 1 C dxx 43 1.921499 2 C s
# 40 -1.766885 2 C px 7 -1.555337 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.821189D+00
# MO Center= -1.2D-01, -3.6D-01, -2.9D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.865010 2 C s 58 -1.881405 2 C dzz
# 25 1.383461 1 C dxy 214 1.387623 10 H s
# 83 1.334072 3 C dxy 35 -1.323154 2 C s
# 65 -1.292088 3 C px 40 -1.253602 2 C px
# 224 -1.176970 11 H s 69 -1.162309 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.860550D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.046326 2 C s 14 4.023767 1 C s
# 39 -2.745394 2 C s 10 2.447110 1 C s
# 72 -1.550639 3 C s 109 1.228406 4 Cl s
# 17 1.170979 1 C pz 248 0.902043 13 H py
# 42 0.887128 2 C pz 194 -0.751790 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.884137D+00
# MO Center= -2.1D-01, -3.4D-01, 1.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.226999 3 C s 72 1.920864 3 C s
# 14 -1.885887 1 C s 43 -1.876241 2 C s
# 39 -1.574136 2 C s 54 1.381633 2 C dxy
# 64 -1.296938 3 C s 28 -1.091954 1 C dyz
# 57 1.062485 2 C dyz 204 1.001312 9 H s
#
# Vector 200 Occ=0.000000D+00 E= 3.911506D+00
# MO Center= 1.9D-01, -2.7D-01, 2.8D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.862400 2 C s 39 2.615849 2 C s
# 72 -2.283513 3 C s 68 -1.812494 3 C s
# 14 -1.715019 1 C s 134 -1.635060 5 O s
# 205 -0.969860 9 H s 58 -0.925166 2 C dzz
# 69 0.829172 3 C px 163 0.819020 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.953199D+00
# MO Center= 5.7D-01, -2.4D-01, 9.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.751095 2 C s 14 -2.305989 1 C s
# 72 -2.009403 3 C s 39 1.520552 2 C s
# 69 -1.275658 3 C px 138 -1.133898 5 O s
# 41 -1.073862 2 C py 205 -1.007011 9 H s
# 44 0.911815 2 C px 215 0.866111 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.988390D+00
# MO Center= 7.2D-01, -3.2D-01, -4.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.959185 2 C s 72 -2.338828 3 C s
# 39 0.872904 2 C s 163 0.865487 6 O s
# 45 0.823834 2 C py 195 -0.794718 8 H s
# 25 0.779450 1 C dxy 188 0.752790 7 H py
# 191 -0.756022 7 H py 13 -0.709742 1 C pz
#
# Vector 203 Occ=0.000000D+00 E= 4.027878D+00
# MO Center= 6.8D-01, -5.2D-01, -3.0D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.115307 2 C s 72 -1.725394 3 C s
# 204 -1.296831 9 H s 41 -1.215690 2 C py
# 205 -0.969230 9 H s 10 0.914748 1 C s
# 12 0.843483 1 C py 69 -0.807178 3 C px
# 163 -0.804513 6 O s 215 0.788163 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.047546D+00
# MO Center= -1.4D-01, -5.6D-01, 2.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.068897 2 C s 72 -3.403289 3 C s
# 134 -2.433975 5 O s 40 -2.096233 2 C px
# 14 -2.020018 1 C s 10 1.989394 1 C s
# 41 -1.594154 2 C py 39 -1.433689 2 C s
# 135 -1.160371 5 O px 204 -1.162697 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080778D+00
# MO Center= 1.7D-01, -7.5D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.974237 3 C s 43 -2.872309 2 C s
# 39 -1.983515 2 C s 10 1.896319 1 C s
# 42 1.642609 2 C pz 11 -1.421579 1 C px
# 109 -1.155781 4 Cl s 184 1.033819 7 H s
# 163 1.004373 6 O s 224 -0.978075 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.101143D+00
# MO Center= 1.4D-01, -5.3D-01, -3.4D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.657387 1 C s 43 -1.642273 2 C s
# 39 -1.422090 2 C s 68 1.382085 3 C s
# 72 1.276448 3 C s 36 0.931792 2 C px
# 224 -0.917473 11 H s 70 -0.825630 3 C py
# 135 0.784984 5 O px 93 0.771436 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.126879D+00
# MO Center= -4.5D-02, -8.3D-01, -1.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.308643 1 C s 10 2.030741 1 C s
# 72 -1.537022 3 C s 184 1.324665 7 H s
# 12 1.148844 1 C py 194 -1.097212 8 H s
# 46 1.041747 2 C pz 68 -0.991815 3 C s
# 204 -0.949191 9 H s 43 -0.903739 2 C s
#
# Vector 208 Occ=0.000000D+00 E= 4.163139D+00
# MO Center= 4.8D-01, -4.1D-01, 3.9D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.795602 3 C s 39 -2.184017 2 C s
# 71 -1.804974 3 C pz 163 -1.638912 6 O s
# 134 1.516546 5 O s 64 -1.353123 3 C s
# 72 -1.326191 3 C s 93 -1.319537 4 Cl s
# 82 -1.126370 3 C dxx 13 -1.071853 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.194416D+00
# MO Center= 3.9D-01, -5.8D-01, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.471077 1 C s 39 -2.843643 2 C s
# 68 2.312268 3 C s 11 -1.799908 1 C px
# 12 -1.559406 1 C py 72 1.514111 3 C s
# 204 -1.419463 9 H s 163 -1.410223 6 O s
# 35 1.365468 2 C s 6 -1.181735 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201216D+00
# MO Center= -1.6D-01, -7.7D-01, 4.6D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.887683 1 C s 43 -2.137195 2 C s
# 235 1.561689 12 H s 42 -1.443875 2 C pz
# 46 1.114607 2 C pz 234 -1.058551 12 H s
# 41 -1.030869 2 C py 224 1.023192 11 H s
# 136 0.986819 5 O py 212 0.908650 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.229689D+00
# MO Center= 4.7D-01, -1.7D-01, 5.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.469799 3 C s 68 2.339996 3 C s
# 10 -1.907126 1 C s 14 -1.831537 1 C s
# 39 -1.457701 2 C s 109 -1.247468 4 Cl s
# 163 1.130665 6 O s 134 1.013601 5 O s
# 204 -1.018420 9 H s 40 1.006121 2 C px
#
# Vector 212 Occ=0.000000D+00 E= 4.250830D+00
# MO Center= -1.4D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.217638 3 C s 14 2.077299 1 C s
# 163 1.880614 6 O s 245 -1.843538 13 H s
# 12 1.488069 1 C py 109 1.339469 4 Cl s
# 41 -1.202357 2 C py 235 -1.141730 12 H s
# 13 0.968358 1 C pz 177 -0.954094 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.287407D+00
# MO Center= -7.9D-01, -7.6D-01, -4.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.866078 2 C s 134 3.298911 5 O s
# 39 -2.550986 2 C s 14 -2.175359 1 C s
# 72 -1.953059 3 C s 40 1.399136 2 C px
# 204 -1.329253 9 H s 235 -1.189907 12 H s
# 41 -1.110623 2 C py 93 -1.096798 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.297524D+00
# MO Center= 1.4D-01, -8.3D-02, -6.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.484086 2 C s 39 4.622974 2 C s
# 41 3.134211 2 C py 35 -2.317625 2 C s
# 72 -2.113721 3 C s 14 -1.990863 1 C s
# 204 1.852538 9 H s 45 1.794858 2 C py
# 68 -1.747579 3 C s 56 -1.704671 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.343942D+00
# MO Center= 1.1D-01, -1.0D+00, -3.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.015199 3 C s 14 -2.205092 1 C s
# 68 1.508624 3 C s 184 1.460114 7 H s
# 42 -1.281728 2 C pz 39 1.176491 2 C s
# 38 1.049537 2 C pz 11 -1.030406 1 C px
# 109 -0.980290 4 Cl s 235 -0.975504 12 H s
#
# Vector 216 Occ=0.000000D+00 E= 4.575656D+00
# MO Center= 1.2D-01, 1.6D+00, 8.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.903777 4 Cl s 92 6.315068 4 Cl s
# 119 -4.446397 4 Cl dxx 124 -4.428640 4 Cl dzz
# 122 -4.393715 4 Cl dyy 109 -4.000988 4 Cl s
# 91 -3.662716 4 Cl s 113 -3.121554 4 Cl dxx
# 116 -3.115697 4 Cl dyy 118 -3.128788 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.607020D+00
# MO Center= 5.2D-01, -3.2D-01, 3.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.528801 4 Cl s 72 -2.891218 3 C s
# 43 -2.098670 2 C s 68 -2.057120 3 C s
# 92 1.683544 4 Cl s 205 1.368547 9 H s
# 124 -1.338388 4 Cl dzz 119 -1.270301 4 Cl dxx
# 215 1.263914 10 H s 41 1.154444 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803487D+00
# MO Center= 6.0D-01, -3.7D-01, 5.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.785311 3 C s 14 -2.347931 1 C s
# 43 -1.598161 2 C s 109 -1.578571 4 Cl s
# 38 -1.514858 2 C pz 42 -1.057569 2 C pz
# 67 -0.940183 3 C pz 215 -0.912938 10 H s
# 6 -0.893703 1 C s 9 -0.859011 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.950147D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.043753 2 C s 72 -3.304858 3 C s
# 39 -1.608223 2 C s 14 -1.577960 1 C s
# 205 -1.426492 9 H s 37 1.216019 2 C py
# 68 1.153984 3 C s 206 -1.097066 9 H s
# 109 1.052823 4 Cl s 10 1.021742 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036124D+00
# MO Center= 4.8D-01, -2.7D-01, 4.0D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.094820 2 C s 10 -0.977996 1 C s
# 65 0.887091 3 C px 184 0.813149 7 H s
# 224 0.759599 11 H s 43 -0.683851 2 C s
# 7 -0.649380 1 C px 68 -0.649730 3 C s
# 229 -0.636881 11 H pz 217 0.628131 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089619D+00
# MO Center= 4.7D-01, -9.8D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.132229 2 C s 14 -1.278174 1 C s
# 72 -1.183252 3 C s 134 -0.920833 5 O s
# 161 -0.830453 6 O py 45 0.774858 2 C py
# 162 0.776645 6 O pz 17 -0.760235 1 C pz
# 163 -0.720052 6 O s 214 0.716842 10 H s
#
# Vector 222 Occ=0.000000D+00 E= 5.133141D+00
# MO Center= 5.4D-01, -9.1D-01, -8.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.162789 2 C s 196 1.128745 8 H s
# 72 1.069323 3 C s 10 -1.011720 1 C s
# 15 0.922133 1 C px 16 -0.897569 1 C py
# 44 -0.896517 2 C px 161 0.863345 6 O py
# 65 -0.854272 3 C px 14 -0.846775 1 C s
#
# Vector 223 Occ=0.000000D+00 E= 5.189361D+00
# MO Center= -1.1D+00, -7.2D-01, -6.7D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.930371 1 C s 68 1.546449 3 C s
# 133 -1.544810 5 O pz 46 1.495643 2 C pz
# 129 1.173844 5 O pz 137 1.165549 5 O pz
# 42 -1.053022 2 C pz 10 -0.797150 1 C s
# 45 0.795799 2 C py 109 -0.777917 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.587138D+00
# MO Center= -1.1D+00, -7.3D-01, 3.8D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.504409 2 C s 131 1.547406 5 O px
# 134 -1.429102 5 O s 35 -1.278598 2 C s
# 53 -1.226832 2 C dxx 72 1.137280 3 C s
# 127 -1.055524 5 O px 36 0.949972 2 C px
# 132 0.902741 5 O py 148 0.834225 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617403D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.029568 1 C s 39 -1.359953 2 C s
# 162 1.266000 6 O pz 161 1.068334 6 O py
# 8 0.912816 1 C py 138 -0.876392 5 O s
# 158 -0.870888 6 O pz 6 -0.799874 1 C s
# 177 0.764915 6 O dxx 57 0.755188 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.991180D+00
# MO Center= -7.3D-01, -1.0D+00, -9.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.700040 2 C s 72 -1.985621 3 C s
# 39 -1.549458 2 C s 132 -1.323199 5 O py
# 160 -1.291147 6 O px 41 -1.199725 2 C py
# 234 1.099500 12 H s 204 -1.048025 9 H s
# 151 -1.037950 5 O dyy 244 -0.995214 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.011084D+00
# MO Center= -6.3D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.026297 2 C s 160 -1.451182 6 O px
# 244 -1.340571 13 H s 234 -1.284515 12 H s
# 132 1.209680 5 O py 56 -0.982107 2 C dyy
# 177 0.981512 6 O dxx 156 0.861652 6 O px
# 14 0.784579 1 C s 151 0.781156 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.918694D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.815875 2 C s 14 -2.005880 1 C s
# 10 -1.307950 1 C s 146 1.291654 5 O dyz
# 172 -1.069245 6 O dxy 72 -0.934968 3 C s
# 173 0.889764 6 O dxz 152 -0.810541 5 O dyz
# 45 0.789008 2 C py 41 0.776475 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.956611D+00
# MO Center= -6.8D-01, -1.2D+00, -9.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.404611 5 O dyz 43 1.203781 2 C s
# 39 1.133904 2 C s 72 -1.119949 3 C s
# 172 1.021646 6 O dxy 152 -0.905466 5 O dyz
# 173 -0.884496 6 O dxz 10 -0.807219 1 C s
# 178 -0.648063 6 O dxy 57 0.570864 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033474D+00
# MO Center= -6.3D-01, -1.2D+00, -9.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.393384 3 C s 144 1.257490 5 O dxz
# 10 -1.211442 1 C s 150 -0.898705 5 O dxz
# 43 -0.654840 2 C s 55 -0.628072 2 C dxz
# 172 -0.587477 6 O dxy 176 0.585099 6 O dzz
# 134 -0.570497 5 O s 174 -0.569862 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.055733D+00
# MO Center= -4.8D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.146941 1 C s 134 -1.042906 5 O s
# 144 -1.027899 5 O dxz 14 0.982566 1 C s
# 42 -0.801412 2 C pz 150 0.729393 5 O dxz
# 176 0.668402 6 O dzz 174 -0.659798 6 O dyy
# 72 -0.573837 3 C s 6 -0.513051 1 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.127477D+00
# MO Center= -1.1D+00, -9.0D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.811968 2 C s 134 1.619040 5 O s
# 143 -1.442272 5 O dxy 43 -1.312723 2 C s
# 234 -1.221728 12 H s 136 1.147328 5 O py
# 149 1.103963 5 O dxy 10 -1.015505 1 C s
# 35 -0.917764 2 C s 54 0.861762 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.173757D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.940786 6 O s 14 -1.637652 1 C s
# 43 1.410150 2 C s 173 1.172955 6 O dxz
# 144 1.122574 5 O dxz 244 -0.996768 13 H s
# 179 -0.901582 6 O dxz 175 -0.891674 6 O dyz
# 164 -0.886965 6 O px 150 -0.871475 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.271664D+00
# MO Center= 1.4D-01, -1.6D+00, -2.0D+00, r^2= 7.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.397182 6 O s 43 -2.013192 2 C s
# 175 -1.542977 6 O dyz 181 1.423301 6 O dyz
# 6 -1.297705 1 C s 244 -1.209135 13 H s
# 14 1.143988 1 C s 166 1.110841 6 O pz
# 165 1.072625 6 O py 134 0.974583 5 O s
#
# Vector 235 Occ=0.000000D+00 E= 7.299433D+00
# MO Center= -1.2D+00, -8.5D-01, -2.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.413228 5 O s 43 -2.177993 2 C s
# 135 1.423618 5 O px 40 1.333123 2 C px
# 234 -1.310219 12 H s 35 -1.233041 2 C s
# 153 -1.110008 5 O dzz 143 1.061455 5 O dxy
# 138 1.031220 5 O s 68 -0.964203 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487644D+00
# MO Center= -1.2D+00, -9.0D-01, -3.1D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.475478 2 C s 234 -1.750019 12 H s
# 138 -1.740543 5 O s 135 -1.450819 5 O px
# 39 1.383789 2 C s 136 1.311690 5 O py
# 40 -1.120888 2 C px 151 1.087428 5 O dyy
# 109 -0.998121 4 Cl s 145 -0.997461 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.496311D+00
# MO Center= -5.3D-02, -1.5D+00, -1.8D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.244425 2 C s 244 1.914767 13 H s
# 164 1.616069 6 O px 72 -1.423053 3 C s
# 14 -1.328374 1 C s 171 1.044643 6 O dxx
# 177 -1.040751 6 O dxx 10 -0.987103 1 C s
# 45 0.946590 2 C py 250 0.949346 13 H px
#
# Vector 238 Occ=0.000000D+00 E= 8.757188D+00
# MO Center= 4.8D-01, 6.9D-02, 1.2D+00, r^2= 9.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.095530 3 C s 64 6.007144 3 C s
# 76 -3.132146 3 C dxx 79 -3.125442 3 C dyy
# 81 -3.119783 3 C dzz 82 -2.756267 3 C dxx
# 87 -2.739379 3 C dzz 85 -2.688629 3 C dyy
# 10 -2.066960 1 C s 72 1.917939 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.840472D+00
# MO Center= 3.6D-01, -7.0D-01, -4.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.775438 1 C s 39 -7.291193 2 C s
# 6 3.895548 1 C s 35 -3.349326 2 C s
# 68 2.921119 3 C s 27 -2.405452 1 C dyy
# 18 -2.348463 1 C dxx 21 -2.356744 1 C dyy
# 24 -2.339533 1 C dxx 29 -2.328345 1 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.843271D+00
# MO Center= 2.6D-01, -7.5D-01, -3.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.154730 2 C s 10 4.583315 1 C s
# 43 -4.156074 2 C s 6 4.115325 1 C s
# 14 4.082485 1 C s 35 4.079869 2 C s
# 56 -2.638112 2 C dyy 58 -2.503941 2 C dzz
# 47 -2.485160 2 C dxx 52 -2.488997 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434120D+01
# MO Center= 8.3D-02, 1.9D+00, 9.3D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.353518 4 Cl s 92 4.869287 4 Cl s
# 90 -3.142706 4 Cl s 113 -2.636881 4 Cl dxx
# 116 -2.644234 4 Cl dyy 118 -2.636546 4 Cl dzz
# 119 -2.111223 4 Cl dxx 124 -2.111907 4 Cl dzz
# 122 -2.077948 4 Cl dyy 109 -1.637215 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776689D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.703940 6 O s 163 6.197114 6 O s
# 43 -5.174325 2 C s 14 4.983282 1 C s
# 174 -3.307193 6 O dyy 176 -3.305112 6 O dzz
# 171 -3.287348 6 O dxx 167 -3.116704 6 O s
# 182 -2.719929 6 O dzz 180 -2.705716 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781845D+01
# MO Center= -1.4D+00, -7.7D-01, 1.1D-02, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.625304 5 O s 134 6.566961 5 O s
# 43 5.854318 2 C s 138 -3.905765 5 O s
# 142 -3.304173 5 O dxx 147 -3.313617 5 O dzz
# 145 -3.296817 5 O dyy 14 -3.037391 1 C s
# 148 -2.796037 5 O dxx 153 -2.775607 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602178D+01
# MO Center= 8.5D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.226739 4 Cl px 94 3.201585 4 Cl px
# 100 -2.306201 4 Cl px 103 1.267153 4 Cl px
# 99 -1.163878 4 Cl pz 96 -1.154802 4 Cl pz
# 102 0.831976 4 Cl pz 106 -0.618320 4 Cl px
# 98 0.456746 4 Cl py 105 -0.458432 4 Cl pz
#
# Vector 245 Occ=0.000000D+00 E= 2.615149D+01
# MO Center= 8.4D-02, 1.9D+00, 9.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.457561 2 C s 99 -3.262528 4 Cl pz
# 96 -3.240872 4 Cl pz 102 2.353666 4 Cl pz
# 72 -2.035152 3 C s 39 -1.861170 2 C s
# 14 -1.831524 1 C s 105 -1.329144 4 Cl pz
# 97 -1.122948 4 Cl px 94 -1.115565 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717983D+01
# MO Center= 9.3D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.523373 4 Cl py 98 3.513268 4 Cl py
# 101 -2.753772 4 Cl py 104 2.020033 4 Cl py
# 39 1.766734 2 C s 68 1.742824 3 C s
# 93 -1.149415 4 Cl s 70 0.903762 3 C py
# 92 0.783352 4 Cl s 134 -0.706857 5 O s
#
# Vector 247 Occ=0.000000D+00 E= 3.504606D+01
# MO Center= 4.2D-01, -2.5D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.705837 3 C s 64 5.182692 3 C s
# 39 4.387895 2 C s 60 -4.223879 3 C s
# 43 -3.508171 2 C s 14 3.039377 1 C s
# 85 -2.875645 3 C dyy 87 -2.721248 3 C dzz
# 82 -2.706576 3 C dxx 79 -2.611412 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550679D+01
# MO Center= 5.0D-01, -6.4D-01, -6.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.315450 1 C s 39 6.831787 2 C s
# 6 4.683370 1 C s 2 -3.858485 1 C s
# 68 -3.634046 3 C s 14 3.545390 1 C s
# 43 -3.075459 2 C s 24 -2.664318 1 C dxx
# 29 -2.661943 1 C dzz 27 -2.482268 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587744D+01
# MO Center= 1.9D-01, -7.2D-01, -1.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.629544 2 C s 10 -7.088734 1 C s
# 68 -3.863697 3 C s 31 -3.743513 2 C s
# 35 3.757252 2 C s 56 -3.017003 2 C dyy
# 53 -2.885059 2 C dxx 58 -2.829795 2 C dzz
# 2 2.439589 1 C s 50 -2.320741 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.730937D+01
# MO Center= 8.4D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.935312 6 O s 159 5.144625 6 O s
# 14 4.809427 1 C s 43 -4.481306 2 C s
# 155 -4.179561 6 O s 167 -3.248874 6 O s
# 154 2.607248 6 O s 180 -2.373916 6 O dyy
# 182 -2.382231 6 O dzz 177 -2.355167 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771729D+01
# MO Center= -1.3D+00, -8.3D-01, -1.4D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.488236 2 C s 134 6.474639 5 O s
# 130 5.106994 5 O s 14 -4.386948 1 C s
# 138 -4.257215 5 O s 126 -4.211709 5 O s
# 125 2.614257 5 O s 148 -2.508593 5 O dxx
# 151 -2.465420 5 O dyy 153 -2.470843 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211143D+02
# MO Center= 8.4D-02, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766595 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201196 4 Cl s
# 92 1.088582 4 Cl s 91 0.776476 4 Cl s
# 113 -0.623598 4 Cl dxx 116 -0.625000 4 Cl dyy
# 118 -0.623522 4 Cl dzz 119 -0.469065 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.03926368 y = 0.10951480 z = 0.04827009
#
# moments of inertia (a.u.)
# ------------------
# 1222.375126022352 -45.411360105335 20.335304662981
# -45.411360105335 722.183328393252 -446.668107888560
# 20.335304662981 -446.668107888560 868.617899042356
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.215716 0.538164 0.538164 -0.860612
# 1 0 1 0 0.136272 -0.303623 -0.303623 0.743518
# 1 0 0 1 0.593106 -0.349054 -0.349054 1.291214
#
# 2 2 0 0 -31.918399 -70.124859 -70.124859 108.331320
# 2 1 1 0 -1.141851 -11.219410 -11.219410 21.296970
# 2 1 0 1 2.910890 5.521074 5.521074 -8.131257
# 2 0 2 0 -36.677453 -192.896055 -192.896055 349.114656
# 2 0 1 1 -3.909594 -114.451905 -114.451905 224.994216
# 2 0 0 2 -34.589368 -164.310160 -164.310160 294.030952
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.250344 -1.242207 -2.185652 -0.000323 -0.000127 0.000070
# 2 C -0.064341 -1.559869 0.361469 0.000461 0.000106 -0.000214
# 3 C 0.884047 0.197529 2.423262 -0.000168 0.000426 -0.000082
# 4 Cl 0.158500 3.502747 1.749801 0.000072 -0.000182 -0.000003
# 5 O -2.739641 -1.418047 0.060490 -0.000180 -0.000067 0.000215
# 6 O 0.394514 -3.078829 -3.939113 0.000100 -0.000096 -0.000008
# 7 H 3.280819 -1.525754 -1.975434 -0.000008 0.000096 0.000040
# 8 H 0.945439 0.673441 -2.905451 0.000111 0.000030 0.000041
# 9 H 0.292534 -3.484116 1.024005 -0.000067 0.000016 -0.000010
# 10 H 2.922036 0.083351 2.639096 0.000024 -0.000130 0.000079
# 11 H -0.034805 -0.213307 4.209188 0.000014 -0.000106 0.000012
# 12 H -3.194223 0.337712 -0.133358 0.000038 -0.000065 -0.000130
# 13 H -1.426195 -3.072212 -3.878928 -0.000074 0.000099 -0.000009
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 98.23 |
# ----------------------------------------
# | WALL | 0.12 | 98.23 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 11 -729.30248658 -2.6D-06 0.00020 0.00005 0.00246 0.00798 4392.2
# ok ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52612 -0.00020
# 2 Stretch 1 6 1.41798 0.00000
# 3 Stretch 1 7 1.09060 -0.00002
# 4 Stretch 1 8 1.09487 -0.00000
# 5 Stretch 2 3 1.51892 -0.00001
# 6 Stretch 2 5 1.42661 0.00012
# 7 Stretch 2 9 1.09337 -0.00003
# 8 Stretch 3 4 1.82581 -0.00019
# 9 Stretch 3 10 1.08617 0.00004
# 10 Stretch 3 11 1.08483 0.00003
# 11 Stretch 5 12 0.96521 -0.00006
# 12 Stretch 6 13 0.96401 0.00007
# 13 Bend 1 2 3 114.60464 0.00001
# 14 Bend 1 2 5 110.36383 0.00001
# 15 Bend 1 2 9 107.88178 0.00002
# 16 Bend 1 6 13 107.16368 -0.00006
# 17 Bend 2 1 6 110.90714 0.00003
# 18 Bend 2 1 7 110.11373 -0.00004
# 19 Bend 2 1 8 110.00299 0.00001
# 20 Bend 2 3 4 112.13754 0.00000
# 21 Bend 2 3 10 111.68708 -0.00002
# 22 Bend 2 3 11 110.79198 -0.00005
# 23 Bend 2 5 12 108.04857 -0.00001
# 24 Bend 3 2 5 112.07798 -0.00000
# 25 Bend 3 2 9 106.42761 -0.00001
# 26 Bend 4 3 10 106.41580 0.00003
# 27 Bend 4 3 11 105.53164 0.00005
# 28 Bend 5 2 9 104.84443 -0.00003
# 29 Bend 6 1 7 106.68531 0.00003
# 30 Bend 6 1 8 111.09309 -0.00000
# 31 Bend 7 1 8 107.94240 -0.00003
# 32 Bend 10 3 11 110.01569 -0.00000
# 33 Torsion 1 2 3 4 66.26780 -0.00002
# 34 Torsion 1 2 3 10 -53.08106 -0.00004
# 35 Torsion 1 2 3 11 -176.10669 0.00001
# 36 Torsion 1 2 5 12 -77.42327 0.00004
# 37 Torsion 2 1 6 13 48.64791 0.00004
# 38 Torsion 3 2 1 6 175.43162 0.00001
# 39 Torsion 3 2 1 7 57.57820 -0.00002
# 40 Torsion 3 2 1 8 -61.26702 0.00003
# 41 Torsion 3 2 5 12 51.61257 0.00006
# 42 Torsion 4 3 2 5 -60.51328 -0.00004
# 43 Torsion 4 3 2 9 -174.58151 0.00000
# 44 Torsion 5 2 1 6 -56.91096 0.00002
# 45 Torsion 5 2 1 7 -174.76438 -0.00000
# 46 Torsion 5 2 1 8 66.39039 0.00005
# 47 Torsion 5 2 3 10 -179.86214 -0.00006
# 48 Torsion 5 2 3 11 57.11223 -0.00001
# 49 Torsion 6 1 2 9 57.09946 -0.00000
# 50 Torsion 7 1 2 9 -60.75396 -0.00003
# 51 Torsion 7 1 6 13 168.56874 0.00002
# 52 Torsion 8 1 2 9 -179.59919 0.00002
# 53 Torsion 8 1 6 13 -74.02390 0.00001
# 54 Torsion 9 2 3 10 66.06963 -0.00002
# 55 Torsion 9 2 3 11 -56.95601 0.00004
# 56 Torsion 9 2 5 12 166.65076 0.00003
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 4391.7
# Time prior to 1st pass: 4391.7
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024802746 -1.04D+03 7.73D-05 5.58D-05 4425.2
# d= 0,ls=0.0,diis 2 -729.3024885367 -8.26D-06 1.46D-05 3.81D-06 4458.7
# d= 0,ls=0.0,diis 3 -729.3024880958 4.41D-07 8.39D-06 9.36D-06 4492.2
#
#
# Total DFT energy = -729.302488095842
# One electron energy = -1616.338785012243
# Coulomb energy = 641.882950984602
# Exchange-Corr. energy = -64.377653478945
# Nuclear repulsion energy = 309.530999410744
#
# Numeric. integr. density = 57.999969707909
#
# Total iterative time = 100.5s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015598D+02
# MO Center= 8.1D-02, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915289D+01
# MO Center= -1.4D+00, -7.5D-01, 3.0D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037234 5 O s 43 0.034799 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913397D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.038068 2 C s 163 0.034522 6 O s
# 14 0.034306 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025327D+01
# MO Center= 4.3D-01, 3.9D-02, 1.2D+00, r^2= 1.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.544965 3 C s 60 0.437020 3 C s
# 30 0.149960 2 C s 31 0.120228 2 C s
# 68 0.062868 3 C s 64 0.029577 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025280D+01
# MO Center= 7.2D-04, -7.6D-01, 2.7D-01, r^2= 1.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.545067 2 C s 31 0.436732 2 C s
# 59 -0.150007 3 C s 60 -0.120189 3 C s
# 39 0.085533 2 C s 68 -0.028606 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023030D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453001 1 C s
# 10 0.071458 1 C s 6 0.028629 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473912D+00
# MO Center= 8.1D-02, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500755 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.238146D+00
# MO Center= 8.1D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.182832 4 Cl py 98 0.319852 4 Cl py
# 94 -0.261998 4 Cl px 96 -0.231805 4 Cl pz
# 97 -0.070845 4 Cl px 99 -0.062679 4 Cl pz
# 101 0.050803 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228904D+00
# MO Center= 8.1D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.895599 4 Cl px 96 0.773362 4 Cl pz
# 95 0.349947 4 Cl py 97 0.242100 4 Cl px
# 99 0.209059 4 Cl pz 98 0.094601 4 Cl py
# 100 0.037843 4 Cl px 102 0.032669 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228471D+00
# MO Center= 8.1D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.933174 4 Cl pz 94 -0.807384 4 Cl px
# 99 0.252255 4 Cl pz 97 -0.218251 4 Cl px
# 102 0.039392 4 Cl pz 100 -0.034086 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057326D+00
# MO Center= -9.3D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.448237 5 O s 134 0.296455 5 O s
# 159 0.203876 6 O s 35 0.159454 2 C s
# 126 -0.151819 5 O s 163 0.132396 6 O s
# 125 -0.098491 5 O s 6 0.092673 1 C s
# 233 0.079494 12 H s 155 -0.069340 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026158D+00
# MO Center= -1.4D-01, -1.3D+00, -1.6D+00, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469152 6 O s 163 0.302029 6 O s
# 130 -0.233151 5 O s 155 -0.157755 6 O s
# 134 -0.155405 5 O s 6 0.123976 1 C s
# 154 -0.102290 6 O s 43 -0.100910 2 C s
# 243 0.083051 13 H s 126 0.078561 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.724505D-01
# MO Center= 1.8D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.556523 4 Cl s 91 -0.311742 4 Cl s
# 64 0.270169 3 C s 93 0.211398 4 Cl s
# 90 -0.172791 4 Cl s 130 -0.101844 5 O s
# 109 0.095390 4 Cl s 60 -0.094850 3 C s
# 35 0.087315 2 C s 89 0.084631 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754990D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.342646 4 Cl s 35 -0.306437 2 C s
# 6 -0.210737 1 C s 91 -0.190639 4 Cl s
# 64 -0.168932 3 C s 43 0.144299 2 C s
# 93 0.143716 4 Cl s 130 0.136127 5 O s
# 159 0.111154 6 O s 31 0.108411 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.936617D-01
# MO Center= 4.4D-01, -2.6D-01, -7.7D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318363 1 C s 64 -0.291754 3 C s
# 92 0.232459 4 Cl s 91 -0.130607 4 Cl s
# 159 -0.127795 6 O s 93 0.121574 4 Cl s
# 68 -0.113144 3 C s 2 -0.110012 1 C s
# 38 -0.109701 2 C pz 60 0.099889 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.279991D-01
# MO Center= -1.6D-01, -5.1D-01, 1.4D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252307 2 C s 64 -0.206187 3 C s
# 43 -0.179119 2 C s 6 -0.168253 1 C s
# 92 0.157864 4 Cl s 131 0.140920 5 O px
# 132 -0.128189 5 O py 234 -0.101819 12 H s
# 93 0.098493 4 Cl s 127 0.095758 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.408777D-01
# MO Center= -2.4D-02, -8.7D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.207186 6 O px 156 0.143280 6 O px
# 43 0.137315 2 C s 164 0.133912 6 O px
# 244 -0.129931 13 H s 132 -0.120858 5 O py
# 8 -0.115254 1 C py 9 -0.112876 1 C pz
# 37 -0.112253 2 C py 67 0.107665 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.105903D-01
# MO Center= -1.4D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.169094 5 O px 36 0.156976 2 C px
# 135 -0.129977 5 O px 132 0.116979 5 O py
# 127 -0.114847 5 O px 234 0.111862 12 H s
# 8 -0.108725 1 C py 32 0.107374 2 C px
# 194 -0.105593 8 H s 204 0.098078 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.018105D-01
# MO Center= 1.4D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.205540 3 C px 214 0.162763 10 H s
# 61 0.145875 3 C px 14 -0.127191 1 C s
# 69 0.125440 3 C px 38 -0.122972 2 C pz
# 134 0.120718 5 O s 213 0.120728 10 H s
# 37 -0.115344 2 C py 132 -0.112703 5 O py
#
# Vector 20 Occ=2.000000D+00 E=-4.628407D-01
# MO Center= 2.2D-01, -3.9D-01, -3.7D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.151529 4 Cl py 8 0.146183 1 C py
# 160 -0.138265 6 O px 162 -0.112941 6 O pz
# 7 0.109448 1 C px 67 0.107736 3 C pz
# 194 0.104047 8 H s 4 0.101091 1 C py
# 95 -0.098324 4 Cl py 244 0.097960 13 H s
#
# Vector 21 Occ=2.000000D+00 E=-4.594053D-01
# MO Center= 1.5D-01, -4.0D-01, 2.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.160504 3 C pz 224 0.148410 11 H s
# 162 0.123848 6 O pz 7 -0.118667 1 C px
# 65 -0.114220 3 C px 63 0.111874 3 C pz
# 71 0.111492 3 C pz 223 0.111762 11 H s
# 166 0.103163 6 O pz 38 -0.102545 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.358283D-01
# MO Center= 5.4D-01, -1.9D-01, -3.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.224609 4 Cl py 161 0.170888 6 O py
# 7 -0.156179 1 C px 184 -0.147661 7 H s
# 95 -0.146607 4 Cl py 66 -0.134899 3 C py
# 165 0.134848 6 O py 9 -0.133428 1 C pz
# 93 0.126785 4 Cl s 157 0.115987 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042584D-01
# MO Center= -1.7D-01, -1.2D-01, 2.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.269665 4 Cl py 131 0.190699 5 O px
# 95 -0.175096 4 Cl py 135 0.156470 5 O px
# 101 0.130747 4 Cl py 127 0.129667 5 O px
# 107 0.126326 4 Cl py 93 0.116318 4 Cl s
# 161 -0.114806 6 O py 66 -0.105048 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.668227D-01
# MO Center= -3.3D-01, -6.5D-01, -1.2D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.261317 2 C s 72 -0.204096 3 C s
# 132 0.191465 5 O py 204 0.162115 9 H s
# 37 -0.160100 2 C py 162 -0.158015 6 O pz
# 136 0.154219 5 O py 134 -0.150704 5 O s
# 166 -0.140282 6 O pz 128 0.134546 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.541820D-01
# MO Center= -1.2D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.185885 6 O px 163 -0.186049 6 O s
# 133 0.174966 5 O pz 162 0.161837 6 O pz
# 137 0.159164 5 O pz 164 -0.142372 6 O px
# 166 0.139070 6 O pz 159 -0.132044 6 O s
# 156 -0.130749 6 O px 161 0.126656 6 O py
#
# Vector 26 Occ=2.000000D+00 E=-3.281904D-01
# MO Center= -4.1D-02, 1.2D+00, 7.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.408432 2 C s 105 0.406612 4 Cl pz
# 108 0.282685 4 Cl pz 96 -0.253164 4 Cl pz
# 103 0.228982 4 Cl px 102 0.191664 4 Cl pz
# 72 -0.181122 3 C s 106 0.161212 4 Cl px
# 104 0.156916 4 Cl py 14 -0.145487 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.212576D-01
# MO Center= 1.1D-01, 1.3D+00, 6.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.420991 4 Cl px 106 0.291396 4 Cl px
# 105 -0.282910 4 Cl pz 94 -0.261445 4 Cl px
# 100 0.198267 4 Cl px 108 -0.197833 4 Cl pz
# 96 0.176192 4 Cl pz 102 -0.133847 4 Cl pz
# 196 0.113899 8 H s 224 0.101511 11 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.146421D-01
# MO Center= -4.9D-01, -4.5D-01, -2.6D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.303697 5 O pz 137 0.293539 5 O pz
# 129 0.210145 5 O pz 72 0.201550 3 C s
# 103 -0.201885 4 Cl px 43 -0.167686 2 C s
# 161 -0.158993 6 O py 106 -0.142482 4 Cl px
# 165 -0.137694 6 O py 94 0.124801 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.804946D-01
# MO Center= 6.0D-02, -9.5D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.281753 2 C s 162 0.249884 6 O pz
# 166 0.245220 6 O pz 161 -0.223666 6 O py
# 165 -0.209291 6 O py 14 -0.206519 1 C s
# 158 0.173050 6 O pz 105 0.159150 4 Cl pz
# 157 -0.154092 6 O py 137 -0.143679 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.860464D-02
# MO Center= 2.4D-01, 6.8D-01, 9.8D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.800277 3 C s 109 -2.211087 4 Cl s
# 43 -1.200190 2 C s 74 1.104133 3 C py
# 111 0.880334 4 Cl py 216 -0.785443 10 H s
# 196 0.608649 8 H s 68 0.561889 3 C s
# 45 -0.534388 2 C py 226 -0.494368 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.580504D-02
# MO Center= 2.8D-01, -1.9D-01, 7.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.327987 1 C s 72 3.142064 3 C s
# 43 -1.491596 2 C s 226 -1.194689 11 H s
# 206 -0.940605 9 H s 216 -0.926291 10 H s
# 45 -0.782161 2 C py 196 -0.706859 8 H s
# 186 -0.540551 7 H s 236 -0.495170 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.161318D-03
# MO Center= -4.1D-01, -3.1D-02, -5.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.591326 10 H s 72 1.268574 3 C s
# 109 -1.109292 4 Cl s 73 -1.042770 3 C px
# 246 -1.004375 13 H s 46 -0.939406 2 C pz
# 236 -0.868151 12 H s 111 0.631212 4 Cl py
# 186 0.593637 7 H s 196 -0.586115 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.147592D-02
# MO Center= 4.8D-01, -5.0D-01, 4.8D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.910064 1 C s 226 2.619987 11 H s
# 43 -2.446361 2 C s 186 -1.872995 7 H s
# 72 -1.359944 3 C s 73 1.123746 3 C px
# 45 -1.003828 2 C py 206 -0.931225 9 H s
# 216 -0.902539 10 H s 236 0.790418 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.340088D-02
# MO Center= 3.8D-01, -1.3D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.936703 9 H s 45 2.326122 2 C py
# 43 -1.964264 2 C s 216 -1.260096 10 H s
# 196 -0.958956 8 H s 186 -0.899091 7 H s
# 205 0.767711 9 H s 73 0.666873 3 C px
# 236 -0.625094 12 H s 14 0.612494 1 C s
#
# Vector 35 Occ=0.000000D+00 E= 3.520736D-02
# MO Center= 2.4D-01, 5.3D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.479663 1 C s 43 -7.961215 2 C s
# 196 -4.088983 8 H s 226 -3.401468 11 H s
# 216 2.958528 10 H s 45 -1.952562 2 C py
# 72 1.941856 3 C s 73 -1.827481 3 C px
# 236 1.614048 12 H s 15 -1.374084 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.778751D-02
# MO Center= 6.6D-01, -3.5D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.294666 2 C s 72 -11.615849 3 C s
# 216 3.260619 10 H s 186 -2.894375 7 H s
# 75 2.631164 3 C pz 45 2.175421 2 C py
# 246 1.717344 13 H s 15 1.592201 1 C px
# 109 1.337538 4 Cl s 236 -1.257937 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.780195D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.989695 9 H s 186 3.894046 7 H s
# 43 3.433217 2 C s 196 -3.420848 8 H s
# 226 3.226014 11 H s 45 -2.759149 2 C py
# 14 -2.432949 1 C s 75 -1.571579 3 C pz
# 16 1.415444 1 C py 17 -1.379853 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.353322D-02
# MO Center= 5.1D-01, -3.1D-01, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.147740 3 C s 43 -8.766351 2 C s
# 44 -2.735787 2 C px 75 -2.504788 3 C pz
# 186 -2.379781 7 H s 15 2.060074 1 C px
# 45 -1.873242 2 C py 109 -1.843678 4 Cl s
# 196 1.721897 8 H s 73 -1.478224 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.096698D-02
# MO Center= 2.1D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.719536 3 C s 109 -4.445257 4 Cl s
# 43 -2.990059 2 C s 111 2.411733 4 Cl py
# 74 2.262689 3 C py 73 -1.452153 3 C px
# 226 -1.424679 11 H s 44 1.326311 2 C px
# 196 -1.309031 8 H s 206 1.225182 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.054137D-02
# MO Center= 2.5D-01, -3.3D-01, 3.4D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.776492 2 C s 14 -8.828177 1 C s
# 72 -7.088455 3 C s 45 5.218724 2 C py
# 206 3.565054 9 H s 75 2.664200 3 C pz
# 17 -2.600952 1 C pz 138 -2.590762 5 O s
# 73 2.225230 3 C px 15 2.057979 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.040421D-02
# MO Center= -1.1D-01, 3.3D-01, -1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.863782 1 C s 43 -4.794637 2 C s
# 15 -3.616963 1 C px 17 3.405475 1 C pz
# 46 2.479075 2 C pz 167 -2.367784 6 O s
# 72 -1.972473 3 C s 206 -1.946325 9 H s
# 138 -1.645987 5 O s 75 1.630701 3 C pz
#
# Vector 42 Occ=0.000000D+00 E= 9.550880D-02
# MO Center= -1.4D-01, -4.5D-01, -7.7D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.698088 2 C s 14 -8.963837 1 C s
# 72 -8.145346 3 C s 75 4.289405 3 C pz
# 16 2.874439 1 C py 167 2.409662 6 O s
# 186 2.383814 7 H s 216 -2.326607 10 H s
# 246 2.059924 13 H s 44 2.044998 2 C px
#
# Vector 43 Occ=0.000000D+00 E= 1.001585D-01
# MO Center= 2.9D-01, -3.2D-01, 4.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.357988 7 H s 206 -4.346206 9 H s
# 14 4.255635 1 C s 43 3.754593 2 C s
# 216 -3.031959 10 H s 72 -2.648246 3 C s
# 109 2.544583 4 Cl s 75 2.525112 3 C pz
# 15 -2.269839 1 C px 17 2.231015 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089424D-01
# MO Center= 9.2D-01, -2.5D-01, 7.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.835810 3 C s 43 4.770283 2 C s
# 206 -3.390688 9 H s 45 -3.153028 2 C py
# 186 -2.940136 7 H s 15 2.707766 1 C px
# 14 -2.262910 1 C s 226 -2.150429 11 H s
# 216 -2.061264 10 H s 73 1.572034 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.121249D-01
# MO Center= -6.9D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -8.198334 3 C s 43 7.596884 2 C s
# 44 2.884176 2 C px 236 2.712816 12 H s
# 14 -2.535178 1 C s 110 1.817950 4 Cl px
# 206 -1.664041 9 H s 112 1.624819 4 Cl pz
# 109 1.276901 4 Cl s 73 -0.849314 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164263D-01
# MO Center= 7.6D-01, 1.6D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.607849 3 C s 43 -6.926062 2 C s
# 14 3.541185 1 C s 16 -3.547842 1 C py
# 216 -2.996441 10 H s 196 2.926191 8 H s
# 109 -2.741802 4 Cl s 186 -2.689585 7 H s
# 236 1.786636 12 H s 206 -1.662175 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.197541D-01
# MO Center= 2.9D-02, -1.1D+00, -9.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.892321 2 C s 72 -17.740956 3 C s
# 46 9.637910 2 C pz 45 7.206673 2 C py
# 74 5.477993 3 C py 73 5.106908 3 C px
# 216 -3.866497 10 H s 14 -3.576099 1 C s
# 109 -2.425312 4 Cl s 186 2.436972 7 H s
#
# Vector 48 Occ=0.000000D+00 E= 1.261931D-01
# MO Center= 1.1D+00, -4.0D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.178315 3 C s 73 -5.488524 3 C px
# 226 -5.460322 11 H s 14 -5.198080 1 C s
# 216 4.922422 10 H s 45 -4.356027 2 C py
# 186 4.282123 7 H s 206 -3.878594 9 H s
# 43 3.194434 2 C s 44 2.972612 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.281986D-01
# MO Center= 1.5D-01, 1.4D-01, 2.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 -4.617905 8 H s 206 4.508332 9 H s
# 45 4.258582 2 C py 46 -4.222143 2 C pz
# 226 -3.759509 11 H s 73 -3.487290 3 C px
# 109 3.455001 4 Cl s 74 -3.421363 3 C py
# 43 3.059858 2 C s 17 -3.017143 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.382353D-01
# MO Center= 2.5D-02, 5.3D-01, -8.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.605745 1 C s 43 -22.786041 2 C s
# 46 9.705155 2 C pz 196 -8.506790 8 H s
# 15 -5.267891 1 C px 45 -3.552594 2 C py
# 74 3.189818 3 C py 167 -3.069562 6 O s
# 236 2.296737 12 H s 17 2.239735 1 C pz
#
# Vector 51 Occ=0.000000D+00 E= 1.441072D-01
# MO Center= 4.0D-01, -7.6D-01, 8.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.522040 2 C s 72 -31.843165 3 C s
# 206 -7.547231 9 H s 109 7.412288 4 Cl s
# 14 -5.084235 1 C s 226 4.754641 11 H s
# 44 4.353722 2 C px 196 -3.648470 8 H s
# 46 3.461315 2 C pz 17 -3.063296 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.498469D-01
# MO Center= 8.1D-01, -6.4D-01, 3.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.187859 3 C s 14 -16.363267 1 C s
# 45 -7.682061 2 C py 186 7.615548 7 H s
# 43 -6.895951 2 C s 46 -6.889936 2 C pz
# 75 -6.875144 3 C pz 17 -6.017442 1 C pz
# 226 5.932882 11 H s 216 -5.885445 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.650808D-01
# MO Center= 1.2D-01, -3.8D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.540208 2 C s 14 18.451535 1 C s
# 72 -8.327479 3 C s 46 7.541672 2 C pz
# 109 7.305776 4 Cl s 17 5.262031 1 C pz
# 138 4.173074 5 O s 45 -3.923246 2 C py
# 75 3.371309 3 C pz 226 -2.840978 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.742448D-01
# MO Center= 3.1D-01, -1.0D-01, -3.0D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.300256 2 C s 14 -20.732334 1 C s
# 72 -12.109006 3 C s 44 6.302006 2 C px
# 75 5.695034 3 C pz 74 5.537727 3 C py
# 17 -4.858611 1 C pz 196 -4.698260 8 H s
# 109 -4.671707 4 Cl s 10 -3.510433 1 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.771215D-01
# MO Center= 4.9D-01, -1.9D-01, 3.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.115196 2 C s 109 -14.857440 4 Cl s
# 14 -13.238939 1 C s 74 7.938689 3 C py
# 44 7.078646 2 C px 72 6.078222 3 C s
# 17 -5.142579 1 C pz 196 -4.813438 8 H s
# 111 4.553199 4 Cl py 73 -4.286687 3 C px
#
# Vector 56 Occ=0.000000D+00 E= 1.841958D-01
# MO Center= 2.5D-02, -9.5D-01, -9.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.484713 2 C s 14 -17.817815 1 C s
# 72 -13.156370 3 C s 45 8.251308 2 C py
# 15 5.209542 1 C px 186 -5.048158 7 H s
# 17 -4.203633 1 C pz 206 3.630528 9 H s
# 196 3.564014 8 H s 16 -2.610207 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.013920D-01
# MO Center= -1.5D-01, -4.4D-01, -3.6D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.576729 2 C s 72 -17.053194 3 C s
# 46 4.773154 2 C pz 73 4.643666 3 C px
# 14 -4.602843 1 C s 75 4.188944 3 C pz
# 45 3.805578 2 C py 216 -3.280866 10 H s
# 74 3.144482 3 C py 196 2.995516 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.176526D-01
# MO Center= 1.8D-01, -4.6D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.800585 2 C s 72 -20.252729 3 C s
# 74 7.470823 3 C py 45 6.762205 2 C py
# 109 -6.692681 4 Cl s 75 4.757917 3 C pz
# 14 -4.669367 1 C s 46 4.448454 2 C pz
# 44 3.901969 2 C px 10 3.360911 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.241035D-01
# MO Center= -3.7D-01, -2.4D-01, -2.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -26.661160 2 C s 14 24.526095 1 C s
# 72 17.161932 3 C s 109 -7.399711 4 Cl s
# 46 6.062814 2 C pz 39 5.272577 2 C s
# 17 4.761445 1 C pz 45 -4.269858 2 C py
# 15 -3.916564 1 C px 235 3.379661 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.290807D-01
# MO Center= -2.2D-01, -7.2D-01, -5.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.029280 1 C s 43 -17.838255 2 C s
# 46 7.765723 2 C pz 72 -6.078821 3 C s
# 17 5.482706 1 C pz 109 -3.594525 4 Cl s
# 45 3.059209 2 C py 39 -2.572955 2 C s
# 75 2.518602 3 C pz 205 2.455889 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.383613D-01
# MO Center= 5.1D-02, -7.6D-01, -7.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.022128 3 C s 43 15.204027 2 C s
# 14 -9.274183 1 C s 10 -5.810826 1 C s
# 46 5.741848 2 C pz 73 5.501598 3 C px
# 226 4.599091 11 H s 39 4.342748 2 C s
# 109 3.195517 4 Cl s 74 3.074924 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.491674D-01
# MO Center= 2.2D-01, -2.7D-01, 1.6D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.868821 1 C s 43 -23.841289 2 C s
# 72 9.195536 3 C s 68 6.186002 3 C s
# 45 -5.517972 2 C py 39 -4.345148 2 C s
# 17 4.222185 1 C pz 15 -3.800180 1 C px
# 109 3.298954 4 Cl s 46 3.058129 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.556813D-01
# MO Center= -2.0D-01, -7.3D-01, -6.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.717919 3 C s 43 -17.929333 2 C s
# 109 -7.002896 4 Cl s 75 -5.617724 3 C pz
# 45 -4.917027 2 C py 44 -3.349782 2 C px
# 215 -2.242220 10 H s 138 2.095564 5 O s
# 39 -2.072443 2 C s 140 2.017958 5 O py
#
# Vector 64 Occ=0.000000D+00 E= 2.681448D-01
# MO Center= 5.9D-02, -9.2D-01, 4.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.464341 3 C s 14 -17.784530 1 C s
# 109 -8.075270 4 Cl s 46 -7.243741 2 C pz
# 206 7.023609 9 H s 45 6.362007 2 C py
# 43 -4.853784 2 C s 205 4.262181 9 H s
# 75 -4.138705 3 C pz 216 -4.120091 10 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.696435D-01
# MO Center= -4.5D-02, -3.0D-01, -8.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 27.807807 3 C s 14 -24.217124 1 C s
# 109 -8.414097 4 Cl s 46 -6.236535 2 C pz
# 17 -5.053918 1 C pz 75 -5.071253 3 C pz
# 195 4.329158 8 H s 196 2.851534 8 H s
# 215 -2.851929 10 H s 10 -2.635956 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.914530D-01
# MO Center= 1.9D-01, -7.7D-01, -7.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 35.914539 3 C s 43 -25.189491 2 C s
# 109 -13.691889 4 Cl s 45 -5.816942 2 C py
# 15 -5.057684 1 C px 73 -4.744366 3 C px
# 75 -4.520346 3 C pz 225 -3.672296 11 H s
# 186 3.618702 7 H s 74 3.520498 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014804D-01
# MO Center= 2.5D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.818129 2 C s 14 -12.692464 1 C s
# 72 -8.516741 3 C s 17 -7.638511 1 C pz
# 44 6.777507 2 C px 74 5.271676 3 C py
# 196 -5.248852 8 H s 186 4.763122 7 H s
# 46 4.230145 2 C pz 15 -3.832353 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154818D-01
# MO Center= 1.9D-02, -7.5D-01, -3.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.869953 3 C s 109 -11.222871 4 Cl s
# 43 10.382509 2 C s 45 6.318051 2 C py
# 14 -5.493623 1 C s 46 -5.291726 2 C pz
# 206 4.350533 9 H s 215 -3.663621 10 H s
# 44 3.572099 2 C px 185 -3.395240 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.471163D-01
# MO Center= -3.2D-01, -1.7D+00, -3.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.714054 1 C s 43 -20.816372 2 C s
# 45 9.286249 2 C py 46 8.020471 2 C pz
# 206 7.350817 9 H s 72 -4.859666 3 C s
# 140 -4.704502 5 O py 235 4.433678 12 H s
# 205 4.180170 9 H s 186 -4.100411 7 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.483586D-01
# MO Center= -3.3D-01, -8.5D-01, 3.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.843336 2 C s 138 -9.035880 5 O s
# 186 -6.297508 7 H s 45 5.187050 2 C py
# 15 5.003490 1 C px 109 -4.865557 4 Cl s
# 16 -4.696524 1 C py 14 4.605533 1 C s
# 39 3.969270 2 C s 44 -3.508836 2 C px
#
# Vector 71 Occ=0.000000D+00 E= 3.537443D-01
# MO Center= -4.7D-01, -9.2D-01, -1.1D+00, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.178000 2 C s 72 -12.520059 3 C s
# 167 12.234186 6 O s 14 -7.082938 1 C s
# 245 -6.764803 13 H s 138 5.679053 5 O s
# 46 5.420936 2 C pz 15 4.478873 1 C px
# 235 -4.121417 12 H s 45 4.088651 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 3.729294D-01
# MO Center= -1.1D-01, -3.8D-01, -2.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.719519 2 C s 14 -20.541767 1 C s
# 138 -12.008752 5 O s 45 8.779378 2 C py
# 167 6.711799 6 O s 109 -5.202365 4 Cl s
# 206 4.956338 9 H s 73 -4.444478 3 C px
# 72 -4.388168 3 C s 46 -4.328613 2 C pz
#
# Vector 73 Occ=0.000000D+00 E= 3.819714D-01
# MO Center= 1.7D-01, 1.1D+00, 5.3D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.345604 3 C s 39 -9.097133 2 C s
# 14 -7.042587 1 C s 46 -4.642727 2 C pz
# 44 -2.897555 2 C px 35 2.689329 2 C s
# 43 2.606463 2 C s 196 2.485792 8 H s
# 74 -2.285964 3 C py 109 -2.174653 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.970236D-01
# MO Center= 4.9D-02, 4.6D-01, -1.7D-02, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.237502 1 C s 138 -5.977948 5 O s
# 39 5.240704 2 C s 72 5.064617 3 C s
# 109 -4.359654 4 Cl s 196 -3.722340 8 H s
# 15 -3.358480 1 C px 68 -3.022685 3 C s
# 46 2.853429 2 C pz 195 -2.520446 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081400D-01
# MO Center= 1.2D-01, 6.9D-01, 4.4D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.947749 1 C s 43 -10.563882 2 C s
# 45 -8.638504 2 C py 196 -5.723981 8 H s
# 73 -5.159131 3 C px 206 -4.878797 9 H s
# 39 4.724352 2 C s 15 -4.616314 1 C px
# 16 4.129783 1 C py 10 4.073963 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 4.255637D-01
# MO Center= 1.1D-01, 5.8D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.623820 2 C s 109 -7.591217 4 Cl s
# 14 -5.731720 1 C s 72 5.393091 3 C s
# 68 4.514047 3 C s 138 -3.698496 5 O s
# 45 3.328402 2 C py 74 3.282307 3 C py
# 215 -2.841816 10 H s 206 2.178614 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.377531D-01
# MO Center= 1.7D-01, 5.6D-01, 5.6D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.132916 2 C s 68 -6.578986 3 C s
# 43 -5.842245 2 C s 72 4.918954 3 C s
# 10 -4.317610 1 C s 46 -3.050529 2 C pz
# 75 -2.993224 3 C pz 235 -2.831764 12 H s
# 14 -2.797995 1 C s 138 2.477400 5 O s
#
# Vector 78 Occ=0.000000D+00 E= 4.530970D-01
# MO Center= 1.8D-01, 1.0D+00, 7.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.335580 1 C s 72 -10.797174 3 C s
# 43 -9.074543 2 C s 109 8.123517 4 Cl s
# 68 -4.991619 3 C s 45 -3.100123 2 C py
# 10 2.810322 1 C s 167 -2.735559 6 O s
# 138 2.686025 5 O s 46 2.394614 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.633106D-01
# MO Center= -1.7D-01, 8.4D-01, -1.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.210597 3 C s 68 6.009816 3 C s
# 43 -5.399081 2 C s 39 -4.208507 2 C s
# 138 3.768820 5 O s 235 -3.489920 12 H s
# 109 -2.491902 4 Cl s 64 -1.626232 3 C s
# 185 1.617190 7 H s 108 -1.569909 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.657871D-01
# MO Center= -1.2D-01, 1.2D+00, 8.8D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.110008 2 C s 72 -8.192600 3 C s
# 68 -3.423415 3 C s 14 -3.276436 1 C s
# 75 3.073285 3 C pz 39 -3.044186 2 C s
# 226 -2.627573 11 H s 216 2.540027 10 H s
# 73 -2.496195 3 C px 10 2.393544 1 C s
#
# Vector 81 Occ=0.000000D+00 E= 4.747395D-01
# MO Center= 2.9D-01, -5.0D-01, -2.2D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.302720 1 C s 43 -13.458979 2 C s
# 10 12.431484 1 C s 167 -7.910494 6 O s
# 39 -5.655789 2 C s 196 -4.406974 8 H s
# 68 -4.234138 3 C s 6 -3.709094 1 C s
# 45 -3.178561 2 C py 195 -2.987580 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.964293D-01
# MO Center= 5.0D-01, 5.7D-01, 4.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.303299 2 C s 72 -12.250272 3 C s
# 14 -11.634230 1 C s 68 -6.334101 3 C s
# 109 4.605294 4 Cl s 10 -3.930830 1 C s
# 17 -3.882044 1 C pz 45 3.571729 2 C py
# 226 3.534432 11 H s 225 3.294653 11 H s
#
# Vector 83 Occ=0.000000D+00 E= 5.088987D-01
# MO Center= 4.5D-01, -3.8D-01, 3.8D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.733439 3 C s 43 -18.997220 2 C s
# 39 5.328087 2 C s 68 -4.686474 3 C s
# 45 -4.641642 2 C py 14 3.232075 1 C s
# 46 -2.924891 2 C pz 42 2.752145 2 C pz
# 109 -2.330870 4 Cl s 11 -2.269052 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.219711D-01
# MO Center= 6.1D-01, -1.6D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 36.049121 2 C s 14 -17.374682 1 C s
# 72 -14.230636 3 C s 10 -12.275172 1 C s
# 68 -6.204151 3 C s 45 5.500529 2 C py
# 39 4.499211 2 C s 74 3.616360 3 C py
# 138 -3.595789 5 O s 167 3.548284 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.258956D-01
# MO Center= -1.8D-02, -3.1D-01, 4.3D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.352029 1 C s 43 -6.259146 2 C s
# 72 6.099176 3 C s 235 4.152111 12 H s
# 14 3.828402 1 C s 138 -3.773213 5 O s
# 225 3.082740 11 H s 45 -2.637184 2 C py
# 109 -2.282405 4 Cl s 39 -2.266622 2 C s
#
# Vector 86 Occ=0.000000D+00 E= 5.388755D-01
# MO Center= 3.5D-01, -3.7D-01, -1.5D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.142995 1 C s 93 4.078525 4 Cl s
# 68 3.929157 3 C s 245 -3.721580 13 H s
# 39 3.269020 2 C s 72 -2.949085 3 C s
# 216 2.950555 10 H s 10 -2.508266 1 C s
# 43 -2.169632 2 C s 185 1.838630 7 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.473752D-01
# MO Center= 2.6D-01, -2.8D-01, -7.6D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.294815 2 C s 72 -12.128640 3 C s
# 14 -11.019509 1 C s 39 8.013186 2 C s
# 45 5.659928 2 C py 109 -3.886067 4 Cl s
# 68 -3.618893 3 C s 138 -2.768320 5 O s
# 15 2.728498 1 C px 74 2.724926 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.548436D-01
# MO Center= 9.3D-02, -3.9D-01, 1.9D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.952263 2 C s 14 -10.130001 1 C s
# 39 -7.608653 2 C s 109 -7.285082 4 Cl s
# 10 6.699718 1 C s 45 4.543939 2 C py
# 138 -4.331535 5 O s 42 3.470341 2 C pz
# 235 3.021949 12 H s 46 -2.924070 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.765948D-01
# MO Center= 6.1D-02, 3.8D-02, 3.9D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.763496 3 C s 68 10.591926 3 C s
# 109 -8.258348 4 Cl s 43 -7.662750 2 C s
# 10 -7.232388 1 C s 225 -4.459842 11 H s
# 215 -4.185918 10 H s 45 -3.909925 2 C py
# 235 3.848571 12 H s 75 -3.556719 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.817711D-01
# MO Center= 5.2D-01, -3.8D-01, -5.1D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.238658 2 C s 39 -7.177769 2 C s
# 72 -7.180990 3 C s 14 -6.973975 1 C s
# 13 4.476031 1 C pz 45 3.232016 2 C py
# 15 3.119865 1 C px 93 2.877464 4 Cl s
# 195 2.808985 8 H s 40 -2.762030 2 C px
#
# Vector 91 Occ=0.000000D+00 E= 5.922650D-01
# MO Center= 5.3D-03, -3.2D-01, 5.8D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.802807 3 C s 43 9.370576 2 C s
# 14 -8.718750 1 C s 68 8.621112 3 C s
# 45 7.904339 2 C py 39 -7.344792 2 C s
# 93 -5.504871 4 Cl s 215 -4.972540 10 H s
# 46 -4.803518 2 C pz 109 -4.035203 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.029449D-01
# MO Center= 5.5D-01, -6.0D-01, 5.0D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.953201 1 C s 10 11.972697 1 C s
# 43 -7.053433 2 C s 39 -4.391081 2 C s
# 185 -3.995366 7 H s 225 -3.682685 11 H s
# 138 -3.428067 5 O s 72 3.387232 3 C s
# 245 -3.204974 13 H s 6 -2.828691 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.182800D-01
# MO Center= 4.1D-02, -3.8D-01, 1.3D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.933403 2 C s 72 -11.208794 3 C s
# 14 -10.895550 1 C s 39 10.448174 2 C s
# 205 -6.162663 9 H s 93 -4.168848 4 Cl s
# 206 -3.879332 9 H s 10 -3.799796 1 C s
# 109 3.728715 4 Cl s 235 -3.267427 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.274041D-01
# MO Center= 3.5D-01, -1.0D-01, -1.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.756312 1 C s 43 -9.399417 2 C s
# 68 6.782939 3 C s 46 6.049440 2 C pz
# 93 5.156533 4 Cl s 72 -5.122427 3 C s
# 17 4.071388 1 C pz 42 -3.596679 2 C pz
# 109 -3.507011 4 Cl s 75 3.185911 3 C pz
#
# Vector 95 Occ=0.000000D+00 E= 6.451323D-01
# MO Center= 3.1D-01, -5.7D-01, -3.8D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.986664 3 C s 43 18.607572 2 C s
# 109 6.268469 4 Cl s 14 -4.129839 1 C s
# 75 3.728625 3 C pz 215 3.591690 10 H s
# 44 3.367005 2 C px 138 -3.228055 5 O s
# 11 -2.968240 1 C px 12 2.659169 1 C py
#
# Vector 96 Occ=0.000000D+00 E= 6.515573D-01
# MO Center= 2.2D-01, 5.5D-02, -1.9D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.928936 1 C s 39 5.816898 2 C s
# 72 5.069791 3 C s 10 4.586948 1 C s
# 167 -4.529970 6 O s 195 -4.290698 8 H s
# 109 -3.729294 4 Cl s 205 -2.722188 9 H s
# 93 2.627938 4 Cl s 13 -2.162768 1 C pz
#
# Vector 97 Occ=0.000000D+00 E= 6.745584D-01
# MO Center= 1.8D-01, -6.4D-02, 9.1D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.390711 1 C s 39 14.093419 2 C s
# 43 -13.437942 2 C s 72 -10.416677 3 C s
# 109 8.577018 4 Cl s 93 -4.597688 4 Cl s
# 17 4.315199 1 C pz 74 -3.977803 3 C py
# 44 -3.654925 2 C px 35 -3.304540 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.902551D-01
# MO Center= 4.6D-02, -5.5D-01, -4.0D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.768390 1 C s 167 -9.243530 6 O s
# 68 7.059428 3 C s 138 -6.661723 5 O s
# 43 5.257023 2 C s 6 -4.023543 1 C s
# 40 -3.899951 2 C px 245 3.750990 13 H s
# 72 3.464238 3 C s 45 -3.172699 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.039399D-01
# MO Center= 1.1D-02, -3.6D-01, 6.6D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.979030 3 C s 43 -17.572162 2 C s
# 39 16.505834 2 C s 68 -9.232409 3 C s
# 138 -4.863408 5 O s 109 -4.625920 4 Cl s
# 46 -4.554130 2 C pz 35 -4.417797 2 C s
# 14 -4.102087 1 C s 75 -3.916839 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.276240D-01
# MO Center= -6.4D-02, -7.1D-01, -6.3D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.393330 2 C s 14 -7.676068 1 C s
# 10 6.308055 1 C s 72 -5.252401 3 C s
# 39 -3.122325 2 C s 45 2.733126 2 C py
# 17 -2.622823 1 C pz 46 -2.277840 2 C pz
# 235 -2.246782 12 H s 163 -2.198453 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.471605D-01
# MO Center= -3.4D-03, 8.7D-02, 6.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.546894 2 C s 43 -6.892325 2 C s
# 138 -6.803121 5 O s 14 6.542397 1 C s
# 72 4.304926 3 C s 10 4.280955 1 C s
# 167 -4.029295 6 O s 235 2.969946 12 H s
# 68 2.900596 3 C s 69 -2.445018 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.153488D-01
# MO Center= -3.6D-01, -1.3D-01, 1.5D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -10.112933 2 C s 10 9.986739 1 C s
# 68 5.711392 3 C s 14 5.516744 1 C s
# 72 -4.573029 3 C s 43 -4.438268 2 C s
# 6 -2.879307 1 C s 167 -2.719323 6 O s
# 93 -2.140882 4 Cl s 109 2.106397 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.389184D-01
# MO Center= -2.0D-02, 3.6D-01, 4.1D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.199783 3 C s 43 6.740733 2 C s
# 93 -6.693477 4 Cl s 138 -4.394900 5 O s
# 45 3.796993 2 C py 68 3.576027 3 C s
# 41 2.836397 2 C py 92 2.597063 4 Cl s
# 167 2.423672 6 O s 40 -2.364470 2 C px
#
# Vector 104 Occ=0.000000D+00 E= 8.517330D-01
# MO Center= 3.0D-01, -2.2D-01, -2.1D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.202103 2 C s 10 -10.375007 1 C s
# 93 -5.784352 4 Cl s 72 -3.888796 3 C s
# 35 -3.248482 2 C s 68 3.194555 3 C s
# 6 2.531304 1 C s 13 -2.455748 1 C pz
# 43 2.295261 2 C s 92 2.160206 4 Cl s
#
# Vector 105 Occ=0.000000D+00 E= 8.584181D-01
# MO Center= -3.7D-02, 1.3D-01, 2.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.263882 3 C s 39 -7.763922 2 C s
# 14 4.322810 1 C s 45 -3.853382 2 C py
# 43 -3.775509 2 C s 64 -3.309564 3 C s
# 41 -2.993488 2 C py 167 -2.990877 6 O s
# 71 -2.381885 3 C pz 206 -2.109100 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.033131D-01
# MO Center= 1.2D-01, -6.9D-01, -3.1D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.488528 1 C s 43 -6.492691 2 C s
# 72 5.719302 3 C s 39 -5.123574 2 C s
# 14 4.202703 1 C s 42 3.787888 2 C pz
# 45 -3.271320 2 C py 6 -3.182239 1 C s
# 167 -3.129033 6 O s 68 -3.045416 3 C s
#
# Vector 107 Occ=0.000000D+00 E= 9.194792D-01
# MO Center= -1.1D-01, -4.5D-01, 6.8D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.873986 2 C s 68 -5.796283 3 C s
# 10 -5.053806 1 C s 138 -5.025915 5 O s
# 45 4.080199 2 C py 93 3.847095 4 Cl s
# 43 3.734100 2 C s 134 2.792559 5 O s
# 109 -2.625228 4 Cl s 41 2.603132 2 C py
#
# Vector 108 Occ=0.000000D+00 E= 9.355054D-01
# MO Center= 3.1D-01, -5.0D-01, -3.4D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.650441 2 C s 72 -5.089543 3 C s
# 14 -4.186849 1 C s 40 -2.480634 2 C px
# 167 2.478974 6 O s 93 2.440037 4 Cl s
# 134 -2.393539 5 O s 11 2.072965 1 C px
# 13 1.764211 1 C pz 71 1.705244 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.876901D-01
# MO Center= -2.1D-01, -8.7D-01, -6.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.285135 2 C s 72 5.830300 3 C s
# 109 -4.513378 4 Cl s 42 -3.239057 2 C pz
# 10 -3.122492 1 C s 138 -3.137745 5 O s
# 13 -2.809182 1 C pz 41 2.687869 2 C py
# 167 -2.419616 6 O s 45 2.390756 2 C py
#
# Vector 110 Occ=0.000000D+00 E= 1.002135D+00
# MO Center= 2.9D-01, -4.9D-01, -1.6D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.160939 3 C s 10 5.131993 1 C s
# 68 -3.876768 3 C s 43 -3.674404 2 C s
# 12 -3.586289 1 C py 134 -3.422569 5 O s
# 14 3.077280 1 C s 167 -2.784826 6 O s
# 69 2.643817 3 C px 163 -2.230024 6 O s
#
# Vector 111 Occ=0.000000D+00 E= 1.026742D+00
# MO Center= -2.0D-01, -5.0D-01, -5.7D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.706588 2 C s 138 -6.133543 5 O s
# 14 -3.310062 1 C s 40 -3.082512 2 C px
# 167 -3.091338 6 O s 45 2.734058 2 C py
# 109 -2.615986 4 Cl s 72 2.518349 3 C s
# 46 -2.457056 2 C pz 71 -2.092091 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.039339D+00
# MO Center= -4.1D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.750563 2 C s 14 -8.974738 1 C s
# 39 4.851343 2 C s 10 -4.807378 1 C s
# 93 -3.862935 4 Cl s 46 -3.753899 2 C pz
# 163 2.898757 6 O s 134 -2.834510 5 O s
# 40 -2.520408 2 C px 135 -2.358735 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.077035D+00
# MO Center= 3.4D-01, -4.7D-01, -2.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.100253 2 C s 43 4.885615 2 C s
# 68 -3.703499 3 C s 138 -2.921441 5 O s
# 41 2.856757 2 C py 42 -2.723223 2 C pz
# 93 2.388739 4 Cl s 10 -2.344486 1 C s
# 11 2.348722 1 C px 12 -2.241459 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088131D+00
# MO Center= -2.3D-02, -8.1D-01, -4.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.729435 2 C s 10 4.182723 1 C s
# 163 3.516155 6 O s 138 -3.404410 5 O s
# 68 -3.291408 3 C s 72 -3.296174 3 C s
# 206 -2.879624 9 H s 45 -2.848607 2 C py
# 167 -2.390397 6 O s 93 2.154106 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.099929D+00
# MO Center= 5.2D-02, -8.0D-01, -6.5D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.055918 2 C s 14 -18.924057 1 C s
# 10 -7.302589 1 C s 138 -7.203620 5 O s
# 167 6.726439 6 O s 39 6.231052 2 C s
# 72 -6.069662 3 C s 45 5.645510 2 C py
# 68 -4.568778 3 C s 134 3.495241 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103112D+00
# MO Center= 2.7D-01, -7.0D-01, -2.9D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.967368 1 C s 43 -7.902239 2 C s
# 10 3.811184 1 C s 134 3.056133 5 O s
# 46 2.806668 2 C pz 11 -2.002289 1 C px
# 45 -1.894566 2 C py 93 1.755865 4 Cl s
# 71 -1.613421 3 C pz 196 -1.524129 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117434D+00
# MO Center= -6.1D-01, -8.2D-01, 8.8D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.493063 2 C s 138 -7.382136 5 O s
# 14 -7.268117 1 C s 45 3.462332 2 C py
# 10 -3.243375 1 C s 39 2.826832 2 C s
# 109 -2.312973 4 Cl s 134 2.165016 5 O s
# 15 1.969178 1 C px 135 -1.840803 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122212D+00
# MO Center= 7.2D-02, -8.9D-01, -6.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.954122 2 C s 10 -6.892324 1 C s
# 43 5.239990 2 C s 68 -5.075733 3 C s
# 14 -2.937506 1 C s 134 -2.502665 5 O s
# 42 -2.142861 2 C pz 163 2.095124 6 O s
# 64 1.993668 3 C s 11 1.821864 1 C px
#
# Vector 119 Occ=0.000000D+00 E= 1.150016D+00
# MO Center= 2.7D-01, -8.4D-01, -8.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.099294 2 C s 14 9.623015 1 C s
# 163 7.943936 6 O s 10 -6.660788 1 C s
# 167 -4.218476 6 O s 138 3.003967 5 O s
# 46 2.760239 2 C pz 11 2.640955 1 C px
# 39 2.212932 2 C s 159 -2.008985 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.156234D+00
# MO Center= -1.9D-01, -6.4D-01, 3.5D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.890104 2 C s 39 3.533559 2 C s
# 41 -3.356938 2 C py 68 3.096874 3 C s
# 10 -2.374897 1 C s 138 -2.272435 5 O s
# 71 -2.005855 3 C pz 205 -2.006589 9 H s
# 163 -1.774461 6 O s 70 -1.658553 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177407D+00
# MO Center= -1.4D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.208024 2 C s 72 -9.447544 3 C s
# 10 -8.380500 1 C s 39 6.793374 2 C s
# 14 -5.515187 1 C s 68 -5.017889 3 C s
# 44 3.931287 2 C px 167 3.694403 6 O s
# 46 3.442640 2 C pz 134 -3.454711 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.190731D+00
# MO Center= -1.5D-01, -6.0D-01, -3.0D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.538640 2 C s 163 -6.050077 6 O s
# 72 -5.178761 3 C s 45 4.556236 2 C py
# 14 -3.606936 1 C s 134 -3.107985 5 O s
# 15 2.906161 1 C px 68 -2.879510 3 C s
# 167 2.873344 6 O s 41 2.794275 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.214119D+00
# MO Center= 2.4D-01, -4.9D-01, 1.4D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.249967 1 C s 72 5.200963 3 C s
# 10 5.034843 1 C s 138 -4.669324 5 O s
# 43 -4.500513 2 C s 134 4.414943 5 O s
# 39 -4.087713 2 C s 68 3.769809 3 C s
# 167 -2.589425 6 O s 235 2.423536 12 H s
#
# Vector 124 Occ=0.000000D+00 E= 1.220983D+00
# MO Center= 3.8D-01, -5.4D-01, -4.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.422678 3 C s 72 7.807469 3 C s
# 43 -4.941390 2 C s 134 -4.929777 5 O s
# 40 -4.370027 2 C px 10 4.036215 1 C s
# 71 -3.022556 3 C pz 12 -2.893046 1 C py
# 64 -2.604297 3 C s 163 -2.328990 6 O s
#
# Vector 125 Occ=0.000000D+00 E= 1.226756D+00
# MO Center= 1.9D-01, -4.1D-01, 3.9D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.009066 1 C s 39 -5.612958 2 C s
# 40 3.542396 2 C px 70 2.662294 3 C py
# 68 2.564874 3 C s 6 -2.528868 1 C s
# 93 -2.515946 4 Cl s 41 -2.466784 2 C py
# 11 -2.427078 1 C px 14 2.296488 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.264395D+00
# MO Center= 5.1D-02, -5.8D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.594440 3 C s 43 7.042565 2 C s
# 68 -6.439484 3 C s 134 -3.456590 5 O s
# 42 3.021418 2 C pz 11 -2.622746 1 C px
# 109 2.134184 4 Cl s 225 1.821096 11 H s
# 14 -1.716193 1 C s 64 1.595216 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272848D+00
# MO Center= 3.3D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.458526 2 C s 39 4.583665 2 C s
# 138 -3.428274 5 O s 134 -3.325926 5 O s
# 40 -2.949754 2 C px 68 -2.855801 3 C s
# 10 2.786291 1 C s 14 -2.645619 1 C s
# 93 -2.172454 4 Cl s 64 1.973922 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.309554D+00
# MO Center= 2.8D-01, -3.2D-01, -2.9D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.584517 1 C s 43 -3.969515 2 C s
# 35 -2.392932 2 C s 70 -2.235113 3 C py
# 46 2.196086 2 C pz 72 2.145295 3 C s
# 58 -2.091780 2 C dzz 42 -1.858427 2 C pz
# 13 1.824835 1 C pz 196 -1.703527 8 H s
#
# Vector 129 Occ=0.000000D+00 E= 1.316172D+00
# MO Center= 3.3D-01, -4.4D-01, -3.0D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.656978 3 C s 43 7.950259 2 C s
# 10 -7.784239 1 C s 14 -5.726302 1 C s
# 64 -4.038906 3 C s 71 -3.856739 3 C pz
# 72 -3.087832 3 C s 13 -2.844249 1 C pz
# 85 -2.747306 3 C dyy 6 2.570269 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321170D+00
# MO Center= 3.9D-01, -4.2D-01, -1.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.410482 1 C s 10 6.341511 1 C s
# 72 -5.641832 3 C s 43 -4.884400 2 C s
# 39 -4.078160 2 C s 41 -3.951225 2 C py
# 109 2.915523 4 Cl s 70 -2.873778 3 C py
# 215 2.870646 10 H s 13 2.842351 1 C pz
#
# Vector 131 Occ=0.000000D+00 E= 1.365569D+00
# MO Center= 2.5D-01, -5.1D-01, -5.1D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.454983 2 C s 68 -5.305435 3 C s
# 43 -4.994817 2 C s 134 4.305001 5 O s
# 13 4.068983 1 C pz 163 3.552720 6 O s
# 42 3.454456 2 C pz 71 3.446035 3 C pz
# 167 2.854187 6 O s 12 2.832998 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391271D+00
# MO Center= 1.5D-01, -4.1D-01, -2.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.169076 2 C s 10 -4.306695 1 C s
# 72 -3.692352 3 C s 163 -3.687641 6 O s
# 68 3.204714 3 C s 39 2.739082 2 C s
# 6 2.476868 1 C s 29 2.282074 1 C dzz
# 167 2.241394 6 O s 195 2.198206 8 H s
#
# Vector 133 Occ=0.000000D+00 E= 1.400549D+00
# MO Center= 1.1D-01, -5.3D-01, -2.4D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.398106 1 C s 68 4.732038 3 C s
# 134 -4.140223 5 O s 6 -4.101390 1 C s
# 163 3.305484 6 O s 45 -2.955174 2 C py
# 27 -2.915776 1 C dyy 14 2.802005 1 C s
# 29 -2.813400 1 C dzz 43 -2.795781 2 C s
#
# Vector 134 Occ=0.000000D+00 E= 1.411991D+00
# MO Center= 1.7D-02, -8.0D-01, -4.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.206870 1 C s 39 -5.443309 2 C s
# 68 5.348751 3 C s 43 -5.231801 2 C s
# 14 3.264523 1 C s 235 3.061811 12 H s
# 163 -3.024665 6 O s 167 -2.980241 6 O s
# 245 2.968018 13 H s 41 -2.667229 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425461D+00
# MO Center= 1.1D-01, -8.6D-01, -4.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.129227 1 C s 14 9.016196 1 C s
# 72 -5.467138 3 C s 43 -4.194903 2 C s
# 68 3.125618 3 C s 167 -3.134531 6 O s
# 134 -3.088168 5 O s 6 -2.984459 1 C s
# 109 2.870825 4 Cl s 40 -2.542010 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457462D+00
# MO Center= 2.7D-01, -7.1D-01, 1.8D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.539344 3 C s 10 4.143706 1 C s
# 194 3.220946 8 H s 42 2.820638 2 C pz
# 138 2.807369 5 O s 163 2.551906 6 O s
# 27 -2.279251 1 C dyy 12 -2.242709 1 C py
# 6 -2.199853 1 C s 43 2.164974 2 C s
#
# Vector 137 Occ=0.000000D+00 E= 1.463801D+00
# MO Center= 3.2D-01, -7.2D-01, 2.6D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.961544 2 C s 10 4.404185 1 C s
# 68 -4.058724 3 C s 205 -3.467406 9 H s
# 72 -2.606866 3 C s 11 -2.523614 1 C px
# 206 -2.479263 9 H s 45 -2.354551 2 C py
# 194 -2.183208 8 H s 64 2.154020 3 C s
#
# Vector 138 Occ=0.000000D+00 E= 1.469422D+00
# MO Center= -2.9D-01, -4.7D-01, 3.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.445218 3 C s 42 3.864755 2 C pz
# 39 -3.707805 2 C s 235 3.594393 12 H s
# 64 -3.233373 3 C s 138 -3.026141 5 O s
# 134 -2.887242 5 O s 82 -2.737395 3 C dxx
# 6 2.681195 1 C s 27 2.325573 1 C dyy
#
# Vector 139 Occ=0.000000D+00 E= 1.483366D+00
# MO Center= 3.1D-01, -3.5D-01, -3.7D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.058009 1 C s 72 -5.183691 3 C s
# 39 -4.713741 2 C s 11 3.353071 1 C px
# 46 2.936824 2 C pz 35 2.725229 2 C s
# 41 -2.601214 2 C py 58 2.562665 2 C dzz
# 184 -2.489776 7 H s 93 2.452537 4 Cl s
#
# Vector 140 Occ=0.000000D+00 E= 1.525561D+00
# MO Center= 8.5D-01, -1.5D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.779282 3 C s 14 4.900817 1 C s
# 39 -3.582958 2 C s 85 -3.526059 3 C dyy
# 87 -3.279733 3 C dzz 64 -2.968273 3 C s
# 215 -2.833044 10 H s 185 -2.601539 7 H s
# 10 2.383609 1 C s 82 -2.364932 3 C dxx
#
# Vector 141 Occ=0.000000D+00 E= 1.545677D+00
# MO Center= 2.9D-01, -4.1D-01, -2.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.131610 3 C s 39 -4.116476 2 C s
# 64 3.907073 3 C s 184 -3.391871 7 H s
# 24 3.350055 1 C dxx 14 -3.146135 1 C s
# 82 3.113837 3 C dxx 68 -3.083101 3 C s
# 6 2.385916 1 C s 43 -2.308336 2 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.570615D+00
# MO Center= 4.8D-01, -6.2D-01, 2.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.157988 3 C s 14 -6.852680 1 C s
# 39 5.348001 2 C s 45 -3.968884 2 C py
# 205 -3.909624 9 H s 41 -3.887310 2 C py
# 204 -2.975792 9 H s 109 -2.927660 4 Cl s
# 215 -2.762030 10 H s 214 -2.624943 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593474D+00
# MO Center= 1.7D-01, -5.9D-01, 8.2D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.505476 2 C s 10 7.485783 1 C s
# 14 7.468155 1 C s 72 -5.322079 3 C s
# 58 -4.145039 2 C dzz 35 -3.618967 2 C s
# 53 -3.238974 2 C dxx 167 -3.175347 6 O s
# 195 -2.907198 8 H s 205 -2.921294 9 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609217D+00
# MO Center= 1.1D-01, -5.7D-01, 8.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.888168 3 C s 10 9.372606 1 C s
# 43 -7.099737 2 C s 167 -4.756217 6 O s
# 138 -4.540322 5 O s 6 -4.414768 1 C s
# 24 -3.612629 1 C dxx 27 -2.763757 1 C dyy
# 29 -2.717807 1 C dzz 109 -2.644800 4 Cl s
#
# Vector 145 Occ=0.000000D+00 E= 1.618995D+00
# MO Center= 2.4D-02, -3.2D-01, 1.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.063682 2 C s 68 -9.810915 3 C s
# 43 -6.885871 2 C s 72 6.626920 3 C s
# 35 -5.655270 2 C s 56 -4.690093 2 C dyy
# 53 -4.118098 2 C dxx 41 3.773031 2 C py
# 64 3.483766 3 C s 82 3.133274 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640490D+00
# MO Center= 2.4D-01, -6.3D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.990387 2 C s 10 -16.346120 1 C s
# 35 -7.441535 2 C s 56 -6.370525 2 C dyy
# 6 5.599852 1 C s 14 5.277260 1 C s
# 58 -5.097190 2 C dzz 68 -4.637821 3 C s
# 27 4.508759 1 C dyy 53 -4.170438 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.694515D+00
# MO Center= -6.4D-02, -4.8D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.752083 1 C s 39 -8.199515 2 C s
# 204 -3.518222 9 H s 35 3.284046 2 C s
# 57 -3.274331 2 C dyz 43 3.242540 2 C s
# 41 -3.113083 2 C py 56 3.092340 2 C dyy
# 24 -2.594136 1 C dxx 42 2.514988 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.799956D+00
# MO Center= 6.6D-02, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.659161 4 Cl s 72 9.363264 3 C s
# 109 -7.312715 4 Cl s 43 -6.144672 2 C s
# 122 -5.147128 4 Cl dyy 119 -5.027916 4 Cl dxx
# 124 -5.022587 4 Cl dzz 68 -4.931117 3 C s
# 10 3.511598 1 C s 64 2.726646 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860623D+00
# MO Center= -4.9D-01, -7.4D-01, -6.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.154585 2 C s 14 -6.076428 1 C s
# 39 5.176770 2 C s 68 -3.613985 3 C s
# 72 -3.170952 3 C s 41 2.667306 2 C py
# 93 1.924144 4 Cl s 45 1.861574 2 C py
# 10 -1.675167 1 C s 57 1.544554 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.915483D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.120179 1 C s 39 -2.281117 2 C s
# 72 -2.173512 3 C s 10 2.135268 1 C s
# 134 -1.633610 5 O s 6 -1.599875 1 C s
# 27 -1.568110 1 C dyy 194 1.559106 8 H s
# 55 -1.164250 2 C dxz 57 1.125747 2 C dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.006485D+00
# MO Center= -1.9D-01, -1.0D+00, -7.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.446290 3 C s 43 4.187100 2 C s
# 42 -2.124736 2 C pz 46 1.590370 2 C pz
# 14 1.383686 1 C s 54 -1.375994 2 C dxy
# 224 -1.161710 11 H s 74 0.978622 3 C py
# 39 -0.960792 2 C s 27 0.925969 1 C dyy
#
# Vector 152 Occ=0.000000D+00 E= 2.042838D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.683115 2 C s 10 3.978792 1 C s
# 68 -3.850725 3 C s 72 -3.711726 3 C s
# 55 2.531515 2 C dxz 24 -2.075233 1 C dxx
# 14 -2.021114 1 C s 25 -1.561327 1 C dxy
# 109 1.517084 4 Cl s 6 -1.464564 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 2.121194D+00
# MO Center= -8.2D-01, -7.6D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.007875 1 C s 72 3.549834 3 C s
# 39 -2.770857 2 C s 134 -2.780415 5 O s
# 54 -2.359915 2 C dxy 35 2.137862 2 C s
# 204 -1.955126 9 H s 43 1.774457 2 C s
# 135 -1.656337 5 O px 41 -1.627838 2 C py
#
# Vector 154 Occ=0.000000D+00 E= 2.178234D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.273279 6 O s 14 -1.962323 1 C s
# 26 -1.887651 1 C dxz 138 1.874660 5 O s
# 68 -1.644351 3 C s 167 1.576836 6 O s
# 55 -1.544154 2 C dxz 165 1.374946 6 O py
# 234 1.251387 12 H s 10 -1.224537 1 C s
#
# Vector 155 Occ=0.000000D+00 E= 2.232335D+00
# MO Center= 1.9D-01, -1.1D+00, -1.5D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.243384 6 O s 43 -4.737705 2 C s
# 10 -4.443094 1 C s 12 2.300461 1 C py
# 14 2.301116 1 C s 28 -2.193260 1 C dyz
# 134 2.034451 5 O s 165 1.829501 6 O py
# 166 1.822873 6 O pz 164 1.736939 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274239D+00
# MO Center= -5.8D-01, -2.3D-01, -5.1D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.235811 2 C s 39 4.622629 2 C s
# 134 -4.251681 5 O s 40 -3.653991 2 C px
# 138 -3.660936 5 O s 135 -3.038978 5 O px
# 109 -2.804609 4 Cl s 163 -2.689759 6 O s
# 68 2.561199 3 C s 234 -2.137277 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322203D+00
# MO Center= -3.8D-03, 1.3D+00, 5.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.354166 2 C s 163 2.628125 6 O s
# 244 -2.410329 13 H s 103 -1.906481 4 Cl px
# 100 1.689110 4 Cl px 134 -1.650786 5 O s
# 72 -1.460078 3 C s 164 -1.329813 6 O px
# 14 -1.281866 1 C s 106 1.254453 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329385D+00
# MO Center= -2.4D-03, -8.2D-01, -1.2D+00, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.376593 6 O s 244 -7.029048 13 H s
# 164 -4.022237 6 O px 250 -2.894555 13 H px
# 72 2.715194 3 C s 134 -2.586697 5 O s
# 167 -2.207913 6 O s 245 1.948140 13 H s
# 45 -1.625535 2 C py 168 1.557257 6 O px
#
# Vector 159 Occ=0.000000D+00 E= 2.368577D+00
# MO Center= -7.4D-01, -3.5D-02, 1.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.198061 2 C s 234 6.254855 12 H s
# 134 -5.881852 5 O s 72 -5.359051 3 C s
# 14 -3.732938 1 C s 136 -3.639657 5 O py
# 241 -2.437659 12 H py 39 -2.113271 2 C s
# 244 1.677290 13 H s 35 1.479992 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.375809D+00
# MO Center= -1.3D-02, 1.3D+00, 6.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.547239 2 C s 39 -4.043613 2 C s
# 134 3.041099 5 O s 14 -2.618873 1 C s
# 105 -1.914065 4 Cl pz 244 -1.892852 13 H s
# 72 -1.864234 3 C s 102 1.618286 4 Cl pz
# 163 1.562025 6 O s 41 -1.300153 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424581D+00
# MO Center= 6.8D-02, 1.7D+00, 9.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.904960 2 C s 39 4.956524 2 C s
# 14 -3.513527 1 C s 68 -2.822520 3 C s
# 10 -2.669740 1 C s 134 -1.974723 5 O s
# 115 1.831423 4 Cl dxz 121 -1.352323 4 Cl dxz
# 72 -1.295311 3 C s 45 1.209966 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.448366D+00
# MO Center= -1.7D-01, 1.2D+00, 6.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.156204 2 C s 134 4.541374 5 O s
# 68 -3.712172 3 C s 234 -3.711586 12 H s
# 136 2.185098 5 O py 35 -1.970341 2 C s
# 10 -1.678637 1 C s 71 1.596240 3 C pz
# 53 -1.460841 2 C dxx 241 1.460454 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.459758D+00
# MO Center= -7.0D-02, 9.3D-01, 6.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.334236 2 C s 10 -3.124755 1 C s
# 138 -2.746749 5 O s 35 -2.702214 2 C s
# 56 -2.356758 2 C dyy 68 -2.341318 3 C s
# 72 1.997800 3 C s 58 -1.932020 2 C dzz
# 104 1.842937 4 Cl py 234 -1.847227 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.530374D+00
# MO Center= 9.2D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.740972 2 C s 14 -2.780742 1 C s
# 138 -1.508091 5 O s 114 -1.418567 4 Cl dxy
# 45 1.290723 2 C py 120 1.247909 4 Cl dxy
# 40 -1.208876 2 C px 215 -1.191297 10 H s
# 73 1.132527 3 C px 39 1.054328 2 C s
#
# Vector 165 Occ=0.000000D+00 E= 2.605746D+00
# MO Center= 8.8D-02, 1.4D+00, 8.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.965465 2 C s 138 -2.239853 5 O s
# 10 -2.014403 1 C s 35 -1.940743 2 C s
# 163 1.852932 6 O s 68 -1.843428 3 C s
# 41 1.831063 2 C py 72 1.633317 3 C s
# 56 -1.586797 2 C dyy 123 -1.518263 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638855D+00
# MO Center= 1.5D-01, -7.6D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.929166 1 C s 43 -3.887838 2 C s
# 10 3.187819 1 C s 93 2.264201 4 Cl s
# 167 -2.244733 6 O s 184 2.062072 7 H s
# 11 -1.596490 1 C px 163 1.593534 6 O s
# 45 -1.459859 2 C py 194 -1.465448 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.689696D+00
# MO Center= -2.0D-01, 7.7D-01, 5.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.317679 4 Cl s 43 -5.619921 2 C s
# 68 -4.655665 3 C s 14 3.159336 1 C s
# 39 2.858766 2 C s 138 2.479401 5 O s
# 134 -1.902762 5 O s 119 -1.739431 4 Cl dxx
# 124 -1.723830 4 Cl dzz 92 -1.553958 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712952D+00
# MO Center= -5.7D-01, -1.8D-01, -4.0D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.930413 2 C s 72 -9.189805 3 C s
# 14 -8.436418 1 C s 39 -5.182264 2 C s
# 45 3.318941 2 C py 134 2.056243 5 O s
# 93 2.005615 4 Cl s 138 -1.982008 5 O s
# 68 -1.725007 3 C s 15 1.636635 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.773534D+00
# MO Center= 4.9D-01, -4.0D-01, 6.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.270678 3 C s 214 3.137077 10 H s
# 204 -2.940670 9 H s 68 -2.717659 3 C s
# 138 -2.027314 5 O s 109 -2.015034 4 Cl s
# 43 -1.927424 2 C s 163 -1.700147 6 O s
# 41 -1.676662 2 C py 224 1.616465 11 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.807431D+00
# MO Center= 2.4D-01, -1.3D-02, 5.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.608877 11 H s 14 -2.559217 1 C s
# 69 2.491877 3 C px 194 -2.118894 8 H s
# 214 -2.055906 10 H s 71 -1.644238 3 C pz
# 163 -1.304464 6 O s 39 1.285453 2 C s
# 134 -1.265015 5 O s 244 -1.165057 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847515D+00
# MO Center= 8.2D-01, -6.5D-01, -5.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.608924 1 C s 184 3.904017 7 H s
# 68 2.928188 3 C s 43 -2.606332 2 C s
# 11 -2.158823 1 C px 41 -2.094545 2 C py
# 10 -1.826620 1 C s 204 -1.389406 9 H s
# 39 -1.345281 2 C s 183 -1.203536 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.920956D+00
# MO Center= 1.1D-01, -2.8D-01, -3.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.325682 2 C s 194 -2.586208 8 H s
# 72 -2.449423 3 C s 224 -2.423490 11 H s
# 35 -2.077272 2 C s 14 -1.785250 1 C s
# 184 1.781891 7 H s 244 -1.690863 13 H s
# 12 1.604038 1 C py 134 -1.582697 5 O s
#
# Vector 173 Occ=0.000000D+00 E= 3.013147D+00
# MO Center= 2.7D-01, -9.4D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.733669 9 H s 41 3.671282 2 C py
# 14 2.387776 1 C s 134 -2.052286 5 O s
# 214 1.620797 10 H s 56 -1.429335 2 C dyy
# 203 -1.204968 9 H s 57 1.091221 2 C dyz
# 35 -1.063206 2 C s 211 1.036742 9 H py
#
# Vector 174 Occ=0.000000D+00 E= 3.044072D+00
# MO Center= 4.5D-01, -2.9D-01, 1.4D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.872197 2 C s 194 -3.195611 8 H s
# 14 -3.166687 1 C s 10 3.030802 1 C s
# 68 -2.954067 3 C s 72 -2.691365 3 C s
# 214 2.454550 10 H s 184 -2.158836 7 H s
# 163 -2.139515 6 O s 167 2.087824 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.134054D+00
# MO Center= 2.0D-01, -7.8D-01, 1.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.573304 1 C s 204 -2.973238 9 H s
# 224 -2.932189 11 H s 167 -2.710250 6 O s
# 41 -2.468976 2 C py 14 2.392048 1 C s
# 68 2.276145 3 C s 72 -2.231533 3 C s
# 138 -2.036242 5 O s 43 1.886815 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190514D+00
# MO Center= 1.1D-01, -3.0D-01, 7.2D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.515829 5 O s 214 -2.490596 10 H s
# 43 2.189188 2 C s 138 -2.018659 5 O s
# 69 1.677742 3 C px 224 1.508366 11 H s
# 151 -1.299132 5 O dyy 153 -1.154215 5 O dzz
# 73 -1.031701 3 C px 148 -1.017088 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201822D+00
# MO Center= 4.5D-01, -7.8D-01, -7.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.649457 2 C s 14 5.559860 1 C s
# 163 5.405191 6 O s 39 3.839376 2 C s
# 167 -3.144574 6 O s 68 -2.873274 3 C s
# 10 -2.122154 1 C s 177 -1.693069 6 O dxx
# 194 -1.673936 8 H s 180 -1.558257 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.275082D+00
# MO Center= 3.9D-01, -7.3D-01, -7.5D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.366851 2 C s 163 -4.986673 6 O s
# 14 -4.528720 1 C s 72 -3.439834 3 C s
# 167 3.093974 6 O s 214 -1.603875 10 H s
# 204 -1.577197 9 H s 177 1.404473 6 O dxx
# 244 1.376719 13 H s 180 1.194517 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.302435D+00
# MO Center= -5.5D-01, -5.2D-01, -5.0D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.904375 5 O s 138 -5.177808 5 O s
# 43 5.075967 2 C s 14 -2.199393 1 C s
# 163 2.153225 6 O s 151 -2.123788 5 O dyy
# 153 -2.046459 5 O dzz 10 -1.999754 1 C s
# 148 -1.972785 5 O dxx 184 1.947461 7 H s
#
# Vector 180 Occ=0.000000D+00 E= 3.351364D+00
# MO Center= 4.3D-01, 2.2D-02, 5.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.473470 2 C pz 70 2.479598 3 C py
# 10 2.137113 1 C s 134 -2.129601 5 O s
# 66 1.668945 3 C py 41 1.605990 2 C py
# 104 1.579477 4 Cl py 86 -1.502666 3 C dyz
# 39 1.488127 2 C s 68 -1.443535 3 C s
#
# Vector 181 Occ=0.000000D+00 E= 3.368674D+00
# MO Center= 4.0D-01, -2.5D-01, 4.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.617362 6 O s 68 -3.650726 3 C s
# 72 -3.094342 3 C s 10 -2.867288 1 C s
# 214 -2.676388 10 H s 64 2.249917 3 C s
# 224 -2.074647 11 H s 82 2.041289 3 C dxx
# 194 2.032568 8 H s 14 1.933020 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.407381D+00
# MO Center= 4.0D-01, -4.5D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.629003 1 C s 43 -3.119239 2 C s
# 13 2.816068 1 C pz 163 2.686178 6 O s
# 68 -2.428503 3 C s 39 -2.404521 2 C s
# 14 2.272957 1 C s 64 2.153965 3 C s
# 42 2.078911 2 C pz 72 1.842270 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.457976D+00
# MO Center= 4.0D-01, -3.7D-01, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.706963 2 C s 163 -4.863272 6 O s
# 14 -3.754312 1 C s 72 -1.925151 3 C s
# 138 -1.616132 5 O s 184 1.610990 7 H s
# 28 1.310631 1 C dyz 45 1.210545 2 C py
# 7 -1.180790 1 C px 39 -1.185644 2 C s
#
# Vector 184 Occ=0.000000D+00 E= 3.484226D+00
# MO Center= 1.5D-01, -5.5D-01, 3.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.256446 5 O s 43 -3.135411 2 C s
# 163 2.620131 6 O s 40 2.587619 2 C px
# 14 2.333756 1 C s 39 -1.852256 2 C s
# 135 1.764081 5 O px 36 1.712966 2 C px
# 214 1.692461 10 H s 72 1.555728 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.499164D+00
# MO Center= 3.0D-01, -3.0D-01, 6.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.847086 5 O s 138 -1.465308 5 O s
# 39 -1.326123 2 C s 41 1.319024 2 C py
# 163 -1.263775 6 O s 72 1.228475 3 C s
# 184 1.180846 7 H s 204 1.158922 9 H s
# 135 1.141209 5 O px 86 1.117751 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509206D+00
# MO Center= 4.5D-01, -3.4D-01, 8.3D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.820508 3 C s 43 3.786343 2 C s
# 68 2.614430 3 C s 224 -2.603714 11 H s
# 42 -2.049314 2 C pz 65 -1.673237 3 C px
# 25 -1.538876 1 C dxy 10 -1.495788 1 C s
# 11 1.456432 1 C px 41 -1.348695 2 C py
#
# Vector 187 Occ=0.000000D+00 E= 3.532023D+00
# MO Center= 3.6D-01, -3.1D-01, 4.5D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.496782 1 C s 204 2.473149 9 H s
# 134 2.375976 5 O s 72 -2.311095 3 C s
# 214 2.242115 10 H s 35 -1.990410 2 C s
# 138 -1.802164 5 O s 83 1.615111 3 C dxy
# 64 -1.553653 3 C s 69 -1.453202 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563894D+00
# MO Center= 4.1D-01, -5.6D-01, -2.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.170414 1 C s 163 3.028217 6 O s
# 39 -2.963005 2 C s 43 -2.432724 2 C s
# 194 2.266237 8 H s 13 2.131209 1 C pz
# 68 2.141400 3 C s 224 2.012751 11 H s
# 71 -1.973029 3 C pz 184 -1.890848 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597640D+00
# MO Center= 5.0D-01, -4.0D-01, -1.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.339649 3 C s 194 2.738617 8 H s
# 12 -2.122309 1 C py 39 2.013665 2 C s
# 8 -1.819372 1 C py 41 1.779592 2 C py
# 68 -1.559427 3 C s 109 -1.500191 4 Cl s
# 184 -1.396232 7 H s 71 1.386180 3 C pz
#
# Vector 190 Occ=0.000000D+00 E= 3.627204D+00
# MO Center= 3.6D-01, -4.9D-01, -1.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.245244 2 C s 10 -3.839236 1 C s
# 55 -2.186106 2 C dxz 163 1.848288 6 O s
# 42 -1.826374 2 C pz 35 -1.765995 2 C s
# 28 -1.611254 1 C dyz 41 1.612901 2 C py
# 83 -1.422376 3 C dxy 204 1.418761 9 H s
#
# Vector 191 Occ=0.000000D+00 E= 3.642654D+00
# MO Center= 2.7D-01, -6.8D-01, -2.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.588186 2 C s 10 6.329223 1 C s
# 43 -4.651291 2 C s 14 3.569965 1 C s
# 6 -3.410803 1 C s 68 3.239540 3 C s
# 167 -2.793252 6 O s 194 2.749514 8 H s
# 57 -2.704122 2 C dyz 41 -2.422446 2 C py
#
# Vector 192 Occ=0.000000D+00 E= 3.671024D+00
# MO Center= 3.2D-01, -7.3D-01, -5.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.241041 1 C s 55 -2.199163 2 C dxz
# 7 1.661436 1 C px 72 -1.659595 3 C s
# 40 1.647270 2 C px 13 -1.559347 1 C pz
# 29 -1.468196 1 C dzz 42 -1.470905 2 C pz
# 38 -1.203802 2 C pz 37 1.010522 2 C py
#
# Vector 193 Occ=0.000000D+00 E= 3.676012D+00
# MO Center= 1.3D-01, -7.3D-01, -7.4D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.359286 5 O s 43 2.169726 2 C s
# 54 -1.848058 2 C dxy 163 -1.744993 6 O s
# 58 1.710394 2 C dzz 184 1.683788 7 H s
# 24 -1.531621 1 C dxx 26 1.528583 1 C dxz
# 68 -1.363311 3 C s 28 1.192186 1 C dyz
#
# Vector 194 Occ=0.000000D+00 E= 3.685860D+00
# MO Center= 5.1D-01, -3.9D-01, 2.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.948853 3 C s 14 2.014167 1 C s
# 57 -1.557100 2 C dyz 72 -1.453784 3 C s
# 224 -1.442058 11 H s 25 1.296204 1 C dxy
# 71 -1.245192 3 C pz 163 1.233561 6 O s
# 184 1.186881 7 H s 10 -1.104357 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.710447D+00
# MO Center= 1.8D-01, -6.2D-01, 7.5D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.213934 10 H s 57 2.143228 2 C dyz
# 43 1.908988 2 C s 194 1.807243 8 H s
# 84 -1.671442 3 C dxz 54 -1.616875 2 C dxy
# 224 -1.518816 11 H s 65 -1.430659 3 C px
# 14 -1.338159 1 C s 28 1.311843 1 C dyz
#
# Vector 196 Occ=0.000000D+00 E= 3.739343D+00
# MO Center= 1.5D-01, -5.4D-01, -4.7D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.718813 9 H s 39 3.667788 2 C s
# 56 -3.680842 2 C dyy 134 -3.633324 5 O s
# 184 2.651585 7 H s 35 -2.462713 2 C s
# 24 -1.984401 1 C dxx 43 1.877862 2 C s
# 40 -1.753262 2 C px 7 -1.551053 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.820646D+00
# MO Center= -1.1D-01, -3.6D-01, -3.0D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.833344 2 C s 58 -1.876417 2 C dzz
# 25 1.384554 1 C dxy 214 1.389666 10 H s
# 83 1.331312 3 C dxy 35 -1.321992 2 C s
# 65 -1.293009 3 C px 40 -1.257225 2 C px
# 224 -1.183229 11 H s 69 -1.173578 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.860601D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.053937 2 C s 14 4.030730 1 C s
# 39 -2.741465 2 C s 10 2.437778 1 C s
# 72 -1.549010 3 C s 109 1.232860 4 Cl s
# 17 1.172071 1 C pz 248 0.901598 13 H py
# 42 0.881177 2 C pz 194 -0.748696 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.883922D+00
# MO Center= -2.1D-01, -3.4D-01, 1.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.208499 3 C s 72 1.904077 3 C s
# 43 -1.877121 2 C s 14 -1.856392 1 C s
# 39 -1.575281 2 C s 54 1.377624 2 C dxy
# 64 -1.291888 3 C s 28 -1.090361 1 C dyz
# 57 1.058228 2 C dyz 204 1.003866 9 H s
#
# Vector 200 Occ=0.000000D+00 E= 3.911442D+00
# MO Center= 1.8D-01, -2.7D-01, 2.5D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.864732 2 C s 39 2.627755 2 C s
# 72 -2.297187 3 C s 68 -1.839163 3 C s
# 14 -1.695975 1 C s 134 -1.628493 5 O s
# 205 -0.968680 9 H s 58 -0.934400 2 C dzz
# 69 0.831616 3 C px 163 0.825483 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.952895D+00
# MO Center= 5.7D-01, -2.4D-01, 9.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.755111 2 C s 14 -2.318475 1 C s
# 72 -2.000229 3 C s 39 1.523323 2 C s
# 69 -1.266762 3 C px 138 -1.130485 5 O s
# 41 -1.075332 2 C py 205 -1.011599 9 H s
# 44 0.910328 2 C px 215 0.859721 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.988036D+00
# MO Center= 7.2D-01, -3.2D-01, -4.7D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.968707 2 C s 72 -2.350053 3 C s
# 39 0.871717 2 C s 163 0.862237 6 O s
# 45 0.819005 2 C py 195 -0.797662 8 H s
# 25 0.778021 1 C dxy 191 -0.755019 7 H py
# 188 0.750771 7 H py 13 -0.711976 1 C pz
#
# Vector 203 Occ=0.000000D+00 E= 4.027903D+00
# MO Center= 6.7D-01, -5.2D-01, -3.1D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.090561 2 C s 72 -1.726200 3 C s
# 204 -1.308510 9 H s 41 -1.227298 2 C py
# 205 -0.972372 9 H s 10 0.935104 1 C s
# 12 0.847501 1 C py 69 -0.819306 3 C px
# 163 -0.816471 6 O s 215 0.795991 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.047719D+00
# MO Center= -1.4D-01, -5.6D-01, 2.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.065128 2 C s 72 -3.372357 3 C s
# 134 -2.441980 5 O s 40 -2.102265 2 C px
# 14 -2.040920 1 C s 10 1.993734 1 C s
# 41 -1.584386 2 C py 39 -1.427343 2 C s
# 135 -1.160342 5 O px 204 -1.152655 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080445D+00
# MO Center= 1.7D-01, -7.6D-01, 3.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.944893 3 C s 43 -2.851041 2 C s
# 39 -1.983526 2 C s 10 1.889102 1 C s
# 42 1.648761 2 C pz 11 -1.420537 1 C px
# 109 -1.157937 4 Cl s 184 1.037774 7 H s
# 163 0.999358 6 O s 224 -0.978833 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.101169D+00
# MO Center= 1.5D-01, -5.3D-01, -2.9D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.680637 1 C s 43 -1.672439 2 C s
# 39 -1.415064 2 C s 68 1.375940 3 C s
# 72 1.274475 3 C s 36 0.936873 2 C px
# 224 -0.919662 11 H s 70 -0.828854 3 C py
# 135 0.791850 5 O px 93 0.784065 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.126570D+00
# MO Center= -4.6D-02, -8.2D-01, -9.6D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.309319 1 C s 10 2.027209 1 C s
# 72 -1.557520 3 C s 184 1.315263 7 H s
# 12 1.142465 1 C py 194 -1.094444 8 H s
# 46 1.045926 2 C pz 68 -0.980287 3 C s
# 204 -0.945033 9 H s 43 -0.890587 2 C s
#
# Vector 208 Occ=0.000000D+00 E= 4.163115D+00
# MO Center= 4.8D-01, -4.1D-01, 3.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.815555 3 C s 39 -2.192553 2 C s
# 71 -1.808647 3 C pz 163 -1.656008 6 O s
# 134 1.511018 5 O s 64 -1.361719 3 C s
# 72 -1.330768 3 C s 93 -1.328835 4 Cl s
# 82 -1.132462 3 C dxx 13 -1.082714 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.194388D+00
# MO Center= 3.9D-01, -5.8D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.460956 1 C s 39 -2.819605 2 C s
# 68 2.272916 3 C s 11 -1.805189 1 C px
# 12 -1.557060 1 C py 72 1.550578 3 C s
# 204 -1.400956 9 H s 163 -1.391788 6 O s
# 35 1.352226 2 C s 6 -1.170723 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201290D+00
# MO Center= -1.6D-01, -7.7D-01, 9.5D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.888700 1 C s 43 -2.079137 2 C s
# 235 1.556426 12 H s 42 -1.430783 2 C pz
# 46 1.111730 2 C pz 41 -1.062694 2 C py
# 234 -1.048925 12 H s 224 1.017688 11 H s
# 136 0.983782 5 O py 212 0.914790 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.229332D+00
# MO Center= 4.6D-01, -1.7D-01, 5.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.459976 3 C s 68 2.334101 3 C s
# 10 -1.913221 1 C s 14 -1.826712 1 C s
# 39 -1.458182 2 C s 109 -1.247102 4 Cl s
# 163 1.120806 6 O s 134 1.011530 5 O s
# 204 -1.008505 9 H s 40 0.993697 2 C px
#
# Vector 212 Occ=0.000000D+00 E= 4.251158D+00
# MO Center= -1.4D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.189714 3 C s 14 2.046980 1 C s
# 163 1.890947 6 O s 245 -1.841832 13 H s
# 12 1.493586 1 C py 109 1.334173 4 Cl s
# 41 -1.203439 2 C py 235 -1.138653 12 H s
# 13 0.972292 1 C pz 177 -0.955345 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.287096D+00
# MO Center= -7.9D-01, -7.5D-01, -3.8D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.796353 2 C s 134 3.301424 5 O s
# 39 -2.599040 2 C s 14 -2.163088 1 C s
# 72 -1.933347 3 C s 40 1.381485 2 C px
# 204 -1.350941 9 H s 235 -1.166223 12 H s
# 41 -1.150697 2 C py 93 -1.104352 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.297230D+00
# MO Center= 1.4D-01, -9.2D-02, -6.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.499293 2 C s 39 4.541252 2 C s
# 41 3.103245 2 C py 35 -2.292672 2 C s
# 72 -2.103595 3 C s 14 -2.036210 1 C s
# 204 1.820183 9 H s 45 1.774268 2 C py
# 68 -1.728578 3 C s 56 -1.675649 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.344032D+00
# MO Center= 1.1D-01, -1.0D+00, -3.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.033340 3 C s 14 -2.252010 1 C s
# 68 1.530006 3 C s 184 1.456936 7 H s
# 42 -1.282382 2 C pz 39 1.164819 2 C s
# 38 1.049857 2 C pz 11 -1.025888 1 C px
# 109 -0.985604 4 Cl s 235 -0.983706 12 H s
#
# Vector 216 Occ=0.000000D+00 E= 4.575588D+00
# MO Center= 1.2D-01, 1.6D+00, 8.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.907888 4 Cl s 92 6.317571 4 Cl s
# 119 -4.447973 4 Cl dxx 124 -4.430107 4 Cl dzz
# 122 -4.395151 4 Cl dyy 109 -3.997198 4 Cl s
# 91 -3.664100 4 Cl s 113 -3.122698 4 Cl dxx
# 116 -3.116962 4 Cl dyy 118 -3.129994 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.606846D+00
# MO Center= 5.2D-01, -3.2D-01, 3.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.507144 4 Cl s 72 -2.902651 3 C s
# 43 -2.091752 2 C s 68 -2.043533 3 C s
# 92 1.673662 4 Cl s 205 1.368045 9 H s
# 124 -1.330665 4 Cl dzz 119 -1.262654 4 Cl dxx
# 215 1.264435 10 H s 41 1.149268 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803517D+00
# MO Center= 6.0D-01, -3.7D-01, 5.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.788673 3 C s 14 -2.357736 1 C s
# 43 -1.592987 2 C s 109 -1.579458 4 Cl s
# 38 -1.514523 2 C pz 42 -1.057190 2 C pz
# 67 -0.940243 3 C pz 215 -0.913036 10 H s
# 6 -0.892768 1 C s 9 -0.859874 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.949792D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.039214 2 C s 72 -3.303167 3 C s
# 39 -1.604838 2 C s 14 -1.577538 1 C s
# 205 -1.426681 9 H s 37 1.214388 2 C py
# 68 1.147520 3 C s 206 -1.098107 9 H s
# 109 1.053252 4 Cl s 10 1.025115 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036001D+00
# MO Center= 4.9D-01, -2.7D-01, 3.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.097452 2 C s 10 -0.988900 1 C s
# 65 0.881951 3 C px 184 0.814865 7 H s
# 224 0.755382 11 H s 43 -0.669109 2 C s
# 7 -0.654196 1 C px 68 -0.652885 3 C s
# 229 -0.634853 11 H pz 217 0.625730 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089644D+00
# MO Center= 4.7D-01, -9.8D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.139703 2 C s 14 -1.284404 1 C s
# 72 -1.183855 3 C s 134 -0.919933 5 O s
# 161 -0.826512 6 O py 45 0.775942 2 C py
# 162 0.774619 6 O pz 17 -0.759776 1 C pz
# 214 0.722154 10 H s 65 -0.715692 3 C px
#
# Vector 222 Occ=0.000000D+00 E= 5.133200D+00
# MO Center= 5.4D-01, -9.2D-01, -8.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.163627 2 C s 196 1.125305 8 H s
# 72 1.073694 3 C s 10 -1.007343 1 C s
# 15 0.917170 1 C px 16 -0.893942 1 C py
# 44 -0.893628 2 C px 161 0.866654 6 O py
# 14 -0.855380 1 C s 65 -0.854305 3 C px
#
# Vector 223 Occ=0.000000D+00 E= 5.189146D+00
# MO Center= -1.1D+00, -7.2D-01, -7.2D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.941667 1 C s 68 1.546243 3 C s
# 133 -1.545547 5 O pz 46 1.491972 2 C pz
# 129 1.174476 5 O pz 137 1.164531 5 O pz
# 42 -1.049582 2 C pz 45 0.786160 2 C py
# 10 -0.782181 1 C s 109 -0.768138 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.587552D+00
# MO Center= -1.1D+00, -7.3D-01, 3.6D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.508702 2 C s 131 1.546756 5 O px
# 134 -1.426359 5 O s 35 -1.280865 2 C s
# 53 -1.227671 2 C dxx 72 1.157704 3 C s
# 127 -1.054928 5 O px 36 0.949839 2 C px
# 132 0.903725 5 O py 148 0.834269 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617408D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.036300 1 C s 39 -1.364878 2 C s
# 162 1.265193 6 O pz 161 1.069256 6 O py
# 8 0.912901 1 C py 138 -0.875436 5 O s
# 158 -0.870383 6 O pz 6 -0.800928 1 C s
# 177 0.765650 6 O dxx 57 0.755857 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.991027D+00
# MO Center= -7.5D-01, -9.9D-01, -8.9D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.714766 2 C s 72 -1.993666 3 C s
# 39 -1.565333 2 C s 132 -1.339269 5 O py
# 160 -1.273458 6 O px 41 -1.205877 2 C py
# 234 1.119301 12 H s 204 -1.057228 9 H s
# 151 -1.047681 5 O dyy 244 -0.977704 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.011124D+00
# MO Center= -6.1D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.986286 2 C s 160 -1.466488 6 O px
# 244 -1.351804 13 H s 234 -1.264119 12 H s
# 132 1.192956 5 O py 177 0.990515 6 O dxx
# 56 -0.968315 2 C dyy 156 0.870810 6 O px
# 14 0.766949 1 C s 151 0.767872 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.918820D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.824839 2 C s 14 -2.010015 1 C s
# 10 -1.314023 1 C s 146 1.295606 5 O dyz
# 172 -1.065326 6 O dxy 72 -0.935563 3 C s
# 173 0.890212 6 O dxz 152 -0.813098 5 O dyz
# 41 0.787092 2 C py 45 0.791012 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.956967D+00
# MO Center= -6.7D-01, -1.2D+00, -9.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.403598 5 O dyz 43 1.201127 2 C s
# 39 1.146738 2 C s 72 -1.109810 3 C s
# 172 1.025318 6 O dxy 152 -0.904694 5 O dyz
# 173 -0.886073 6 O dxz 10 -0.811582 1 C s
# 178 -0.650587 6 O dxy 57 0.573622 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033772D+00
# MO Center= -6.3D-01, -1.2D+00, -9.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.390273 3 C s 144 1.266254 5 O dxz
# 10 -1.220577 1 C s 150 -0.905006 5 O dxz
# 43 -0.654357 2 C s 55 -0.630910 2 C dxz
# 172 -0.589064 6 O dxy 176 0.580127 6 O dzz
# 39 0.570075 2 C s 174 -0.564904 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.055882D+00
# MO Center= -4.7D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.127545 1 C s 134 -1.051542 5 O s
# 144 -1.016080 5 O dxz 14 0.971295 1 C s
# 42 -0.804247 2 C pz 150 0.720715 5 O dxz
# 176 0.673734 6 O dzz 174 -0.664523 6 O dyy
# 72 -0.582440 3 C s 6 -0.511789 1 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.127527D+00
# MO Center= -1.1D+00, -9.0D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.776460 2 C s 134 1.630097 5 O s
# 143 -1.440870 5 O dxy 43 -1.336081 2 C s
# 234 -1.221307 12 H s 136 1.148236 5 O py
# 149 1.103105 5 O dxy 10 -1.017782 1 C s
# 35 -0.908249 2 C s 54 0.860907 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.173753D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.941560 6 O s 14 -1.633460 1 C s
# 43 1.389261 2 C s 173 1.169971 6 O dxz
# 144 1.123707 5 O dxz 244 -0.996763 13 H s
# 179 -0.898850 6 O dxz 175 -0.892771 6 O dyz
# 164 -0.886596 6 O px 150 -0.872697 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.272085D+00
# MO Center= 1.5D-01, -1.6D+00, -2.0D+00, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.395358 6 O s 43 -1.996276 2 C s
# 175 -1.542019 6 O dyz 181 1.422792 6 O dyz
# 6 -1.297522 1 C s 244 -1.205103 13 H s
# 14 1.150323 1 C s 166 1.108246 6 O pz
# 165 1.073409 6 O py 10 -0.957615 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299435D+00
# MO Center= -1.2D+00, -8.5D-01, -2.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.417774 5 O s 43 -2.179620 2 C s
# 135 1.423348 5 O px 40 1.336523 2 C px
# 234 -1.311459 12 H s 35 -1.234222 2 C s
# 153 -1.111712 5 O dzz 143 1.066725 5 O dxy
# 138 1.028328 5 O s 68 -0.966261 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487876D+00
# MO Center= -1.2D+00, -8.8D-01, -2.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.537322 2 C s 234 -1.770143 12 H s
# 138 -1.752973 5 O s 135 -1.464953 5 O px
# 39 1.396550 2 C s 136 1.328793 5 O py
# 40 -1.121806 2 C px 151 1.100567 5 O dyy
# 145 -1.009343 5 O dyy 14 -1.001751 1 C s
#
# Vector 237 Occ=0.000000D+00 E= 7.496402D+00
# MO Center= -2.4D-02, -1.5D+00, -1.8D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.192700 2 C s 244 1.928974 13 H s
# 164 1.629727 6 O px 72 -1.443865 3 C s
# 14 -1.312496 1 C s 171 1.054966 6 O dxx
# 177 -1.052821 6 O dxx 10 -1.015345 1 C s
# 250 0.956886 13 H px 45 0.931876 2 C py
#
# Vector 238 Occ=0.000000D+00 E= 8.757071D+00
# MO Center= 4.8D-01, 7.0D-02, 1.2D+00, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.099507 3 C s 64 6.009084 3 C s
# 76 -3.133203 3 C dxx 79 -3.126460 3 C dyy
# 81 -3.120820 3 C dzz 82 -2.757060 3 C dxx
# 87 -2.740090 3 C dzz 85 -2.689691 3 C dyy
# 10 -2.052274 1 C s 43 -1.905001 2 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.840508D+00
# MO Center= 3.5D-01, -7.0D-01, -4.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.661748 1 C s 39 -7.497556 2 C s
# 6 3.790910 1 C s 35 -3.452973 2 C s
# 68 2.922416 3 C s 27 -2.361583 1 C dyy
# 18 -2.295485 1 C dxx 21 -2.303759 1 C dyy
# 24 -2.291672 1 C dxx 29 -2.283741 1 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.843166D+00
# MO Center= 2.8D-01, -7.5D-01, -4.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.962636 2 C s 10 4.783541 1 C s
# 6 4.213590 1 C s 43 -4.186343 2 C s
# 14 4.133075 1 C s 35 3.994930 2 C s
# 56 -2.579301 2 C dyy 58 -2.452283 2 C dzz
# 47 -2.432090 2 C dxx 52 -2.436864 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434110D+01
# MO Center= 8.0D-02, 1.9D+00, 9.3D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.353715 4 Cl s 92 4.869099 4 Cl s
# 90 -3.142706 4 Cl s 113 -2.636855 4 Cl dxx
# 116 -2.644211 4 Cl dyy 118 -2.636522 4 Cl dzz
# 119 -2.111256 4 Cl dxx 124 -2.111924 4 Cl dzz
# 122 -2.077958 4 Cl dyy 109 -1.636384 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776718D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.705065 6 O s 163 6.199010 6 O s
# 43 -5.193001 2 C s 14 4.995436 1 C s
# 174 -3.307751 6 O dyy 176 -3.305658 6 O dzz
# 171 -3.287890 6 O dxx 167 -3.118108 6 O s
# 182 -2.720511 6 O dzz 180 -2.706242 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781856D+01
# MO Center= -1.4D+00, -7.7D-01, 9.4D-03, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.626449 5 O s 134 6.567820 5 O s
# 43 5.846457 2 C s 138 -3.904388 5 O s
# 142 -3.304739 5 O dxx 147 -3.314198 5 O dzz
# 145 -3.297314 5 O dyy 14 -3.025686 1 C s
# 148 -2.796503 5 O dxx 153 -2.776103 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602177D+01
# MO Center= 8.2D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.226564 4 Cl px 94 3.201414 4 Cl px
# 100 -2.306091 4 Cl px 103 1.267129 4 Cl px
# 99 -1.161768 4 Cl pz 96 -1.152710 4 Cl pz
# 102 0.830467 4 Cl pz 106 -0.618555 4 Cl px
# 98 0.463364 4 Cl py 95 0.459792 4 Cl py
#
# Vector 245 Occ=0.000000D+00 E= 2.615092D+01
# MO Center= 8.1D-02, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.467221 2 C s 99 -3.263370 4 Cl pz
# 96 -3.241695 4 Cl pz 102 2.354203 4 Cl pz
# 72 -2.030695 3 C s 14 -1.842150 1 C s
# 39 -1.850567 2 C s 105 -1.329381 4 Cl pz
# 97 -1.120411 4 Cl px 94 -1.113041 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717960D+01
# MO Center= 9.0D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.522450 4 Cl py 98 3.512350 4 Cl py
# 101 -2.753041 4 Cl py 104 2.019523 4 Cl py
# 39 1.765813 2 C s 68 1.744496 3 C s
# 93 -1.150068 4 Cl s 70 0.903632 3 C py
# 92 0.783143 4 Cl s 10 -0.710965 1 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.504540D+01
# MO Center= 4.2D-01, -2.4D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.709036 3 C s 64 5.183061 3 C s
# 39 4.368098 2 C s 60 -4.224504 3 C s
# 43 -3.506952 2 C s 14 3.051135 1 C s
# 85 -2.876443 3 C dyy 87 -2.721362 3 C dzz
# 82 -2.706991 3 C dxx 79 -2.611727 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550667D+01
# MO Center= 5.0D-01, -6.4D-01, -6.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.309484 1 C s 39 6.841516 2 C s
# 6 4.680858 1 C s 2 -3.855600 1 C s
# 68 -3.640784 3 C s 14 3.558711 1 C s
# 43 -3.075473 2 C s 24 -2.661526 1 C dxx
# 29 -2.659451 1 C dzz 27 -2.480125 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587778D+01
# MO Center= 1.9D-01, -7.2D-01, -1.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.628905 2 C s 10 -7.099043 1 C s
# 68 -3.853806 3 C s 31 -3.742414 2 C s
# 35 3.755591 2 C s 56 -3.016623 2 C dyy
# 53 -2.884478 2 C dxx 58 -2.829294 2 C dzz
# 2 2.443728 1 C s 50 -2.320094 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731012D+01
# MO Center= 8.6D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.937052 6 O s 159 5.145649 6 O s
# 14 4.820722 1 C s 43 -4.495685 2 C s
# 155 -4.180435 6 O s 167 -3.250566 6 O s
# 154 2.607782 6 O s 180 -2.374475 6 O dyy
# 182 -2.382813 6 O dzz 177 -2.355701 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771759D+01
# MO Center= -1.3D+00, -8.2D-01, -1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.489345 2 C s 134 6.475631 5 O s
# 130 5.107932 5 O s 14 -4.381730 1 C s
# 138 -4.256942 5 O s 126 -4.212577 5 O s
# 125 2.614788 5 O s 148 -2.509159 5 O dxx
# 151 -2.466187 5 O dyy 153 -2.471363 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211142D+02
# MO Center= 8.1D-02, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766594 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201272 4 Cl s
# 92 1.088533 4 Cl s 91 0.776480 4 Cl s
# 113 -0.623594 4 Cl dxx 116 -0.624996 4 Cl dyy
# 118 -0.623518 4 Cl dzz 119 -0.469080 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.04092958 y = 0.10936822 z = 0.04838428
#
# moments of inertia (a.u.)
# ------------------
# 1222.477269109055 -44.511501510715 20.676135378027
# -44.511501510715 722.306255852678 -447.133626027022
# 20.676135378027 -447.133626027022 868.564658077752
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.216655 0.581812 0.581812 -0.946970
# 1 0 1 0 0.137498 -0.299258 -0.299258 0.736014
# 1 0 0 1 0.595841 -0.350832 -0.350832 1.297505
#
# 2 2 0 0 -31.919415 -70.127326 -70.127326 108.335237
# 2 1 1 0 -1.135479 -10.989950 -10.989950 20.844421
# 2 1 0 1 2.900039 5.610891 5.610891 -8.321743
# 2 0 2 0 -36.671541 -192.887202 -192.887202 349.102862
# 2 0 1 1 -3.905279 -114.569176 -114.569176 225.233073
# 2 0 0 2 -34.585460 -164.340887 -164.340887 294.096315
#
# Line search:
# step= 1.00 grad=-2.8D-06 hess= 1.3D-06 energy= -729.302488 mode=accept
# new step= 1.00 predicted energy= -729.302488
#
# --------
# Step 12
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.66219523 -0.65812153 -1.15646176
# 2 C 6.0000 -0.03456027 -0.82523018 0.19088638
# 3 C 6.0000 0.46762823 0.10466193 1.28204903
# 4 Cl 17.0000 0.08081114 1.85326920 0.92704927
# 5 O 8.0000 -1.44983525 -0.74902336 0.03015322
# 6 O 8.0000 0.20943552 -1.63019003 -2.08426938
# 7 H 1.0000 1.73670413 -0.80828602 -1.04507803
# 8 H 1.0000 0.50167579 0.35556809 -1.53803007
# 9 H 1.0000 0.15347084 -1.84372034 0.54157173
# 10 H 1.0000 1.54629969 0.04561295 1.39448260
# 11 H 1.0000 -0.01703328 -0.11398114 2.22768312
# 12 H 1.0000 -1.69036894 0.18080886 -0.06623455
# 13 H 1.0000 -0.75403406 -1.62625101 -2.05353484
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.5309994107
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.9469700532 0.7360142046 1.2975052141
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 4494.9
# Time prior to 1st pass: 4495.0
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024888949 -1.04D+03 2.72D-06 3.49D-08 4528.5
# d= 0,ls=0.0,diis 2 -729.3024888928 2.13D-09 4.52D-06 7.73D-08 4561.9
#
#
# Total DFT energy = -729.302488892773
# One electron energy = -1616.336381553703
# Coulomb energy = 641.880001298138
# Exchange-Corr. energy = -64.377108047952
# Nuclear repulsion energy = 309.530999410744
#
# Numeric. integr. density = 57.999969709020
#
# Total iterative time = 67.0s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015598D+02
# MO Center= 8.1D-02, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915289D+01
# MO Center= -1.4D+00, -7.5D-01, 3.0D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037234 5 O s 43 0.034799 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913390D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.038068 2 C s 163 0.034522 6 O s
# 14 0.034307 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025329D+01
# MO Center= 4.3D-01, 4.1D-02, 1.2D+00, r^2= 1.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.545410 3 C s 60 0.437376 3 C s
# 30 0.148334 2 C s 31 0.118925 2 C s
# 68 0.062952 3 C s 64 0.029585 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025282D+01
# MO Center= -4.7D-05, -7.6D-01, 2.7D-01, r^2= 1.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.545512 2 C s 31 0.437089 2 C s
# 59 -0.148382 3 C s 60 -0.118886 3 C s
# 39 0.085607 2 C s 68 -0.028418 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023032D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453001 1 C s
# 10 0.071458 1 C s 6 0.028629 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473911D+00
# MO Center= 8.1D-02, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500755 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.238145D+00
# MO Center= 8.1D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.182827 4 Cl py 98 0.319850 4 Cl py
# 94 -0.262043 4 Cl px 96 -0.231782 4 Cl pz
# 97 -0.070857 4 Cl px 99 -0.062673 4 Cl pz
# 101 0.050802 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228903D+00
# MO Center= 8.1D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.895615 4 Cl px 96 0.773334 4 Cl pz
# 95 0.349965 4 Cl py 97 0.242105 4 Cl px
# 99 0.209051 4 Cl pz 98 0.094606 4 Cl py
# 100 0.037843 4 Cl px 102 0.032668 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228470D+00
# MO Center= 8.1D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.933203 4 Cl pz 94 -0.807351 4 Cl px
# 99 0.252263 4 Cl pz 97 -0.218242 4 Cl px
# 102 0.039393 4 Cl pz 100 -0.034084 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057324D+00
# MO Center= -9.3D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.448316 5 O s 134 0.296507 5 O s
# 159 0.203702 6 O s 35 0.159476 2 C s
# 126 -0.151846 5 O s 163 0.132287 6 O s
# 125 -0.098508 5 O s 6 0.092636 1 C s
# 233 0.079507 12 H s 155 -0.069282 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026135D+00
# MO Center= -1.4D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469209 6 O s 163 0.302072 6 O s
# 130 -0.232994 5 O s 155 -0.157776 6 O s
# 134 -0.155302 5 O s 6 0.124024 1 C s
# 154 -0.102304 6 O s 43 -0.100934 2 C s
# 243 0.083064 13 H s 126 0.078508 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.724558D-01
# MO Center= 1.8D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.556504 4 Cl s 91 -0.311731 4 Cl s
# 64 0.270183 3 C s 93 0.211391 4 Cl s
# 90 -0.172785 4 Cl s 130 -0.101851 5 O s
# 109 0.095393 4 Cl s 60 -0.094854 3 C s
# 35 0.087321 2 C s 89 0.084628 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.755052D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.342667 4 Cl s 35 -0.306438 2 C s
# 6 -0.210721 1 C s 91 -0.190651 4 Cl s
# 64 -0.168926 3 C s 43 0.144384 2 C s
# 93 0.143723 4 Cl s 130 0.136128 5 O s
# 159 0.111159 6 O s 31 0.108411 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.936653D-01
# MO Center= 4.4D-01, -2.6D-01, -7.7D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318364 1 C s 64 -0.291757 3 C s
# 92 0.232467 4 Cl s 91 -0.130611 4 Cl s
# 159 -0.127806 6 O s 93 0.121576 4 Cl s
# 68 -0.113145 3 C s 2 -0.110012 1 C s
# 38 -0.109704 2 C pz 60 0.099889 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.280027D-01
# MO Center= -1.6D-01, -5.1D-01, 1.4D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252309 2 C s 64 -0.206176 3 C s
# 43 -0.179011 2 C s 6 -0.168269 1 C s
# 92 0.157864 4 Cl s 131 0.140918 5 O px
# 132 -0.128189 5 O py 234 -0.101818 12 H s
# 93 0.098491 4 Cl s 127 0.095756 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.408729D-01
# MO Center= -2.4D-02, -8.7D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.207151 6 O px 156 0.143255 6 O px
# 43 0.137336 2 C s 164 0.133890 6 O px
# 244 -0.129916 13 H s 132 -0.120874 5 O py
# 8 -0.115238 1 C py 9 -0.112875 1 C pz
# 37 -0.112271 2 C py 67 0.107698 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.105945D-01
# MO Center= -1.4D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.169106 5 O px 36 0.156978 2 C px
# 135 -0.129986 5 O px 132 0.116960 5 O py
# 127 -0.114855 5 O px 234 0.111854 12 H s
# 8 -0.108736 1 C py 32 0.107375 2 C px
# 194 -0.105596 8 H s 204 0.098087 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.018163D-01
# MO Center= 1.4D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.205551 3 C px 214 0.162771 10 H s
# 61 0.145883 3 C px 14 -0.127157 1 C s
# 69 0.125445 3 C px 38 -0.122992 2 C pz
# 134 0.120707 5 O s 213 0.120733 10 H s
# 37 -0.115323 2 C py 132 -0.112700 5 O py
#
# Vector 20 Occ=2.000000D+00 E=-4.628408D-01
# MO Center= 2.2D-01, -3.9D-01, -3.7D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.151542 4 Cl py 8 0.146154 1 C py
# 160 -0.138328 6 O px 162 -0.112852 6 O pz
# 7 0.109346 1 C px 67 0.107841 3 C pz
# 194 0.104037 8 H s 4 0.101072 1 C py
# 95 -0.098333 4 Cl py 244 0.098002 13 H s
#
# Vector 21 Occ=2.000000D+00 E=-4.594078D-01
# MO Center= 1.5D-01, -4.0D-01, 2.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.160448 3 C pz 224 0.148352 11 H s
# 162 0.123887 6 O pz 7 -0.118738 1 C px
# 65 -0.114181 3 C px 63 0.111836 3 C pz
# 71 0.111458 3 C pz 223 0.111717 11 H s
# 166 0.103193 6 O pz 38 -0.102636 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.358283D-01
# MO Center= 5.4D-01, -1.9D-01, -3.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.224616 4 Cl py 161 0.170860 6 O py
# 7 -0.156198 1 C px 184 -0.147676 7 H s
# 95 -0.146612 4 Cl py 66 -0.134900 3 C py
# 165 0.134825 6 O py 9 -0.133426 1 C pz
# 93 0.126792 4 Cl s 157 0.115967 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042601D-01
# MO Center= -1.7D-01, -1.2D-01, 2.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.269653 4 Cl py 131 0.190701 5 O px
# 95 -0.175088 4 Cl py 135 0.156471 5 O px
# 101 0.130741 4 Cl py 127 0.129669 5 O px
# 107 0.126321 4 Cl py 93 0.116316 4 Cl s
# 161 -0.114790 6 O py 66 -0.105050 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.668222D-01
# MO Center= -3.3D-01, -6.5D-01, -1.2D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.261351 2 C s 72 -0.204072 3 C s
# 132 0.191558 5 O py 204 0.162116 9 H s
# 37 -0.160107 2 C py 162 -0.157893 6 O pz
# 136 0.154296 5 O py 134 -0.150774 5 O s
# 166 -0.140177 6 O pz 128 0.134611 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.541710D-01
# MO Center= -1.2D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.185931 6 O px 163 -0.186116 6 O s
# 133 0.174994 5 O pz 162 0.161948 6 O pz
# 137 0.159186 5 O pz 164 -0.142411 6 O px
# 166 0.139171 6 O pz 159 -0.132098 6 O s
# 156 -0.130782 6 O px 161 0.126692 6 O py
#
# Vector 26 Occ=2.000000D+00 E=-3.281914D-01
# MO Center= -4.1D-02, 1.2D+00, 7.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.408417 2 C s 105 0.406620 4 Cl pz
# 108 0.282689 4 Cl pz 96 -0.253169 4 Cl pz
# 103 0.228981 4 Cl px 102 0.191667 4 Cl pz
# 72 -0.181126 3 C s 106 0.161211 4 Cl px
# 104 0.156913 4 Cl py 14 -0.145464 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.212559D-01
# MO Center= 1.1D-01, 1.3D+00, 6.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.421081 4 Cl px 106 0.291458 4 Cl px
# 105 -0.282923 4 Cl pz 94 -0.261500 4 Cl px
# 100 0.198309 4 Cl px 108 -0.197839 4 Cl pz
# 96 0.176200 4 Cl pz 102 -0.133853 4 Cl pz
# 196 0.113873 8 H s 224 0.101524 11 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.146400D-01
# MO Center= -4.9D-01, -4.5D-01, -2.6D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.303749 5 O pz 137 0.293592 5 O pz
# 129 0.210181 5 O pz 72 0.201580 3 C s
# 103 -0.201709 4 Cl px 43 -0.167789 2 C s
# 161 -0.158990 6 O py 106 -0.142359 4 Cl px
# 165 -0.137691 6 O py 94 0.124691 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.804800D-01
# MO Center= 6.0D-02, -9.5D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.281649 2 C s 162 0.249930 6 O pz
# 166 0.245271 6 O pz 161 -0.223727 6 O py
# 165 -0.209349 6 O py 14 -0.206532 1 C s
# 158 0.173081 6 O pz 105 0.159085 4 Cl pz
# 157 -0.154133 6 O py 137 -0.143592 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.860817D-02
# MO Center= 2.4D-01, 6.8D-01, 9.8D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.800669 3 C s 109 -2.210965 4 Cl s
# 43 -1.200721 2 C s 74 1.104031 3 C py
# 111 0.880256 4 Cl py 216 -0.785515 10 H s
# 196 0.608439 8 H s 68 0.561967 3 C s
# 45 -0.534537 2 C py 226 -0.494527 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.580634D-02
# MO Center= 2.8D-01, -1.9D-01, 7.0D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.328045 1 C s 72 3.141230 3 C s
# 43 -1.491345 2 C s 226 -1.194561 11 H s
# 206 -0.940630 9 H s 216 -0.926183 10 H s
# 45 -0.782070 2 C py 196 -0.706925 8 H s
# 186 -0.540593 7 H s 236 -0.495209 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.160771D-03
# MO Center= -4.1D-01, -3.1D-02, -5.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.591332 10 H s 72 1.268555 3 C s
# 109 -1.109197 4 Cl s 73 -1.042857 3 C px
# 246 -1.004193 13 H s 46 -0.939573 2 C pz
# 236 -0.868458 12 H s 111 0.631108 4 Cl py
# 186 0.593768 7 H s 196 -0.586321 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.147500D-02
# MO Center= 4.8D-01, -5.0D-01, 4.8D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.909816 1 C s 226 2.620294 11 H s
# 43 -2.446363 2 C s 186 -1.873276 7 H s
# 72 -1.360198 3 C s 73 1.123849 3 C px
# 45 -1.002917 2 C py 206 -0.929780 9 H s
# 216 -0.902654 10 H s 236 0.789933 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.339928D-02
# MO Center= 3.8D-01, -1.3D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.936948 9 H s 45 2.326491 2 C py
# 43 -1.963417 2 C s 216 -1.260078 10 H s
# 196 -0.958538 8 H s 186 -0.898488 7 H s
# 205 0.767692 9 H s 73 0.666651 3 C px
# 236 -0.625184 12 H s 14 0.610767 1 C s
#
# Vector 35 Occ=0.000000D+00 E= 3.520661D-02
# MO Center= 2.4D-01, 5.3D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.479197 1 C s 43 -7.958471 2 C s
# 196 -4.088898 8 H s 226 -3.401343 11 H s
# 216 2.959015 10 H s 45 -1.952115 2 C py
# 72 1.939452 3 C s 73 -1.827354 3 C px
# 236 1.613820 12 H s 15 -1.373729 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.778744D-02
# MO Center= 6.6D-01, -3.5D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.296200 2 C s 72 -11.616364 3 C s
# 216 3.260072 10 H s 186 -2.894578 7 H s
# 75 2.631182 3 C pz 45 2.176103 2 C py
# 246 1.717439 13 H s 15 1.592584 1 C px
# 109 1.337466 4 Cl s 236 -1.258269 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.780084D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.989559 9 H s 186 3.893875 7 H s
# 43 3.433338 2 C s 196 -3.420788 8 H s
# 226 3.225914 11 H s 45 -2.758956 2 C py
# 14 -2.432815 1 C s 75 -1.571423 3 C pz
# 16 1.415430 1 C py 17 -1.379751 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.353218D-02
# MO Center= 5.1D-01, -3.1D-01, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.147993 3 C s 43 -8.766720 2 C s
# 44 -2.735831 2 C px 75 -2.504834 3 C pz
# 186 -2.379928 7 H s 15 2.060057 1 C px
# 45 -1.873151 2 C py 109 -1.843884 4 Cl s
# 196 1.721905 8 H s 73 -1.478231 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.096664D-02
# MO Center= 2.1D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.719175 3 C s 109 -4.445310 4 Cl s
# 43 -2.990016 2 C s 111 2.411704 4 Cl py
# 74 2.262818 3 C py 73 -1.452264 3 C px
# 226 -1.424612 11 H s 44 1.326499 2 C px
# 196 -1.309078 8 H s 206 1.225105 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.054005D-02
# MO Center= 2.5D-01, -3.3D-01, 3.4D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.775861 2 C s 14 -8.828165 1 C s
# 72 -7.088210 3 C s 45 5.218692 2 C py
# 206 3.565190 9 H s 75 2.664253 3 C pz
# 17 -2.600844 1 C pz 138 -2.590643 5 O s
# 73 2.225264 3 C px 15 2.057952 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.040320D-02
# MO Center= -1.1D-01, 3.3D-01, -1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.863274 1 C s 43 -4.793313 2 C s
# 15 -3.616692 1 C px 17 3.405254 1 C pz
# 46 2.479069 2 C pz 167 -2.367732 6 O s
# 72 -1.972706 3 C s 206 -1.946373 9 H s
# 138 -1.646034 5 O s 75 1.630701 3 C pz
#
# Vector 42 Occ=0.000000D+00 E= 9.550855D-02
# MO Center= -1.4D-01, -4.5D-01, -7.7D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.695219 2 C s 14 -8.962212 1 C s
# 72 -8.143987 3 C s 75 4.289212 3 C pz
# 16 2.874659 1 C py 167 2.409536 6 O s
# 186 2.384031 7 H s 216 -2.326285 10 H s
# 246 2.059832 13 H s 44 2.044948 2 C px
#
# Vector 43 Occ=0.000000D+00 E= 1.001578D-01
# MO Center= 2.9D-01, -3.2D-01, 4.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.357715 7 H s 206 -4.346611 9 H s
# 14 4.255957 1 C s 43 3.754682 2 C s
# 216 -3.032232 10 H s 72 -2.647695 3 C s
# 109 2.544475 4 Cl s 75 2.525108 3 C pz
# 15 -2.269712 1 C px 17 2.231117 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089409D-01
# MO Center= 9.2D-01, -2.5D-01, 7.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.835913 3 C s 43 4.770258 2 C s
# 206 -3.390596 9 H s 45 -3.153085 2 C py
# 186 -2.940841 7 H s 15 2.708251 1 C px
# 14 -2.263623 1 C s 226 -2.150431 11 H s
# 216 -2.061285 10 H s 73 1.571718 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.121252D-01
# MO Center= -6.9D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -8.199558 3 C s 43 7.595979 2 C s
# 44 2.884189 2 C px 236 2.712965 12 H s
# 14 -2.534227 1 C s 110 1.818227 4 Cl px
# 206 -1.663974 9 H s 112 1.624550 4 Cl pz
# 109 1.276910 4 Cl s 73 -0.849492 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164260D-01
# MO Center= 7.6D-01, 1.6D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.607453 3 C s 43 -6.926806 2 C s
# 14 3.540659 1 C s 16 -3.548106 1 C py
# 216 -2.996464 10 H s 196 2.926354 8 H s
# 109 -2.742159 4 Cl s 186 -2.689490 7 H s
# 236 1.786352 12 H s 206 -1.661113 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.197539D-01
# MO Center= 2.9D-02, -1.1D+00, -9.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.892246 2 C s 72 -17.739935 3 C s
# 46 9.637862 2 C pz 45 7.206310 2 C py
# 74 5.478365 3 C py 73 5.107143 3 C px
# 216 -3.866845 10 H s 14 -3.577681 1 C s
# 109 -2.425981 4 Cl s 186 2.437299 7 H s
#
# Vector 48 Occ=0.000000D+00 E= 1.261902D-01
# MO Center= 1.1D+00, -4.0D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.179850 3 C s 73 -5.488644 3 C px
# 226 -5.460320 11 H s 14 -5.197802 1 C s
# 216 4.922423 10 H s 45 -4.356139 2 C py
# 186 4.281851 7 H s 206 -3.878567 9 H s
# 43 3.192680 2 C s 44 2.972357 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.281977D-01
# MO Center= 1.5D-01, 1.4D-01, 2.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 -4.617309 8 H s 206 4.509004 9 H s
# 45 4.259749 2 C py 46 -4.221337 2 C pz
# 226 -3.759329 11 H s 73 -3.486627 3 C px
# 109 3.454369 4 Cl s 74 -3.420841 3 C py
# 43 3.061208 2 C s 17 -3.017137 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.382353D-01
# MO Center= 2.5D-02, 5.3D-01, -8.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.605226 1 C s 43 -22.783170 2 C s
# 46 9.705442 2 C pz 196 -8.506564 8 H s
# 15 -5.267486 1 C px 45 -3.551863 2 C py
# 74 3.189933 3 C py 167 -3.069397 6 O s
# 236 2.296527 12 H s 17 2.239723 1 C pz
#
# Vector 51 Occ=0.000000D+00 E= 1.441054D-01
# MO Center= 4.0D-01, -7.6D-01, 8.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.521989 2 C s 72 -31.843578 3 C s
# 206 -7.546719 9 H s 109 7.412107 4 Cl s
# 14 -5.083643 1 C s 226 4.754265 11 H s
# 44 4.353643 2 C px 196 -3.648313 8 H s
# 46 3.461644 2 C pz 17 -3.063164 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.498454D-01
# MO Center= 8.1D-01, -6.4D-01, 3.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.188668 3 C s 14 -16.358846 1 C s
# 45 -7.683142 2 C py 186 7.615873 7 H s
# 43 -6.899961 2 C s 46 -6.889281 2 C pz
# 75 -6.875154 3 C pz 17 -6.016936 1 C pz
# 226 5.932745 11 H s 216 -5.885304 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.650798D-01
# MO Center= 1.2D-01, -3.8D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.541494 2 C s 14 18.451352 1 C s
# 72 -8.325579 3 C s 46 7.541068 2 C pz
# 109 7.305313 4 Cl s 17 5.261769 1 C pz
# 138 4.173135 5 O s 45 -3.923571 2 C py
# 75 3.370907 3 C pz 226 -2.841055 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.742436D-01
# MO Center= 3.1D-01, -1.0D-01, -3.2D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.286561 2 C s 14 -20.722661 1 C s
# 72 -12.112366 3 C s 44 6.297595 2 C px
# 75 5.694670 3 C pz 74 5.532966 3 C py
# 17 -4.855051 1 C pz 196 -4.695433 8 H s
# 109 -4.662992 4 Cl s 10 -3.509393 1 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.771208D-01
# MO Center= 4.9D-01, -1.9D-01, 3.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.135960 2 C s 109 -14.860244 4 Cl s
# 14 -13.249330 1 C s 74 7.941704 3 C py
# 44 7.082233 2 C px 72 6.073485 3 C s
# 17 -5.145219 1 C pz 196 -4.816807 8 H s
# 111 4.554122 4 Cl py 73 -4.288378 3 C px
#
# Vector 56 Occ=0.000000D+00 E= 1.841977D-01
# MO Center= 2.5D-02, -9.5D-01, -9.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.482878 2 C s 14 -17.818665 1 C s
# 72 -13.150879 3 C s 45 8.250194 2 C py
# 15 5.209009 1 C px 186 -5.047569 7 H s
# 17 -4.204449 1 C pz 206 3.630465 9 H s
# 196 3.562747 8 H s 16 -2.609386 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.013901D-01
# MO Center= -1.5D-01, -4.4D-01, -3.6D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.573024 2 C s 72 -17.051524 3 C s
# 46 4.773080 2 C pz 73 4.643126 3 C px
# 14 -4.601381 1 C s 75 4.188714 3 C pz
# 45 3.804790 2 C py 216 -3.280571 10 H s
# 74 3.143962 3 C py 196 2.995545 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.176512D-01
# MO Center= 1.8D-01, -4.5D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.808744 2 C s 72 -20.258678 3 C s
# 74 7.470742 3 C py 45 6.763457 2 C py
# 109 -6.690490 4 Cl s 75 4.759125 3 C pz
# 14 -4.674690 1 C s 46 4.447840 2 C pz
# 44 3.902361 2 C px 10 3.360682 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.241031D-01
# MO Center= -3.7D-01, -2.4D-01, -2.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -26.648714 2 C s 14 24.519730 1 C s
# 72 17.157192 3 C s 109 -7.401225 4 Cl s
# 46 6.062949 2 C pz 39 5.273399 2 C s
# 17 4.760085 1 C pz 45 -4.268236 2 C py
# 15 -3.915937 1 C px 235 3.379242 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.290812D-01
# MO Center= -2.2D-01, -7.2D-01, -5.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.030064 1 C s 43 -17.837540 2 C s
# 46 7.766708 2 C pz 72 -6.079655 3 C s
# 17 5.483112 1 C pz 109 -3.595461 4 Cl s
# 45 3.059994 2 C py 39 -2.571553 2 C s
# 75 2.518158 3 C pz 205 2.455901 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.383599D-01
# MO Center= 5.1D-02, -7.6D-01, -7.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.025157 3 C s 43 15.210414 2 C s
# 14 -9.279268 1 C s 10 -5.810988 1 C s
# 46 5.740737 2 C pz 73 5.501524 3 C px
# 226 4.599179 11 H s 39 4.343045 2 C s
# 109 3.196807 4 Cl s 74 3.074670 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.491654D-01
# MO Center= 2.2D-01, -2.7D-01, 1.5D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.873720 1 C s 43 -23.847707 2 C s
# 72 9.198730 3 C s 68 6.185171 3 C s
# 45 -5.518999 2 C py 39 -4.343854 2 C s
# 17 4.223149 1 C pz 15 -3.800942 1 C px
# 109 3.298224 4 Cl s 46 3.059256 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.556807D-01
# MO Center= -2.0D-01, -7.3D-01, -6.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.717387 3 C s 43 -17.927115 2 C s
# 109 -7.002771 4 Cl s 75 -5.618242 3 C pz
# 45 -4.917225 2 C py 44 -3.349209 2 C px
# 215 -2.242228 10 H s 138 2.095393 5 O s
# 39 -2.071609 2 C s 140 2.017720 5 O py
#
# Vector 64 Occ=0.000000D+00 E= 2.681428D-01
# MO Center= 5.9D-02, -9.2D-01, 4.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.458913 3 C s 14 -17.774889 1 C s
# 109 -8.073574 4 Cl s 46 -7.241605 2 C pz
# 206 7.023402 9 H s 45 6.362177 2 C py
# 43 -4.856582 2 C s 205 4.262492 9 H s
# 75 -4.137336 3 C pz 216 -4.119524 10 H s
#
# Vector 65 Occ=0.000000D+00 E= 2.696424D-01
# MO Center= -4.5D-02, -3.0D-01, -8.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 27.817644 3 C s 14 -24.221610 1 C s
# 109 -8.417949 4 Cl s 46 -6.238662 2 C pz
# 17 -5.054651 1 C pz 75 -5.072394 3 C pz
# 195 4.329129 8 H s 196 2.852202 8 H s
# 215 -2.853083 10 H s 10 -2.636391 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.914514D-01
# MO Center= 1.9D-01, -7.7D-01, -7.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 35.909637 3 C s 43 -25.185428 2 C s
# 109 -13.691103 4 Cl s 45 -5.817159 2 C py
# 15 -5.058239 1 C px 73 -4.744459 3 C px
# 75 -4.519664 3 C pz 225 -3.672005 11 H s
# 186 3.618981 7 H s 74 3.521011 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014827D-01
# MO Center= 2.5D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.821630 2 C s 14 -12.694603 1 C s
# 72 -8.519860 3 C s 17 -7.638783 1 C pz
# 44 6.777195 2 C px 74 5.271248 3 C py
# 196 -5.248390 8 H s 186 4.762568 7 H s
# 46 4.229546 2 C pz 15 -3.831298 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154823D-01
# MO Center= 1.9D-02, -7.5D-01, -3.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.868592 3 C s 109 -11.222678 4 Cl s
# 43 10.385108 2 C s 45 6.318189 2 C py
# 14 -5.495087 1 C s 46 -5.291724 2 C pz
# 206 4.350406 9 H s 215 -3.663630 10 H s
# 44 3.572267 2 C px 185 -3.395196 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.471179D-01
# MO Center= -3.2D-01, -1.7D+00, -3.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.709004 1 C s 43 -20.820074 2 C s
# 45 9.285009 2 C py 46 8.021134 2 C pz
# 206 7.351075 9 H s 72 -4.863091 3 C s
# 140 -4.704341 5 O py 235 4.433546 12 H s
# 205 4.181026 9 H s 186 -4.097242 7 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.483577D-01
# MO Center= -3.3D-01, -8.5D-01, 3.6D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.840400 2 C s 138 -9.034761 5 O s
# 186 -6.300319 7 H s 45 5.193563 2 C py
# 15 5.005408 1 C px 109 -4.866695 4 Cl s
# 16 -4.698610 1 C py 14 4.612896 1 C s
# 39 3.969031 2 C s 44 -3.508843 2 C px
#
# Vector 71 Occ=0.000000D+00 E= 3.537438D-01
# MO Center= -4.7D-01, -9.2D-01, -1.1D+00, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.170029 2 C s 72 -12.518549 3 C s
# 167 12.234742 6 O s 14 -7.085181 1 C s
# 245 -6.763811 13 H s 138 5.683364 5 O s
# 46 5.420525 2 C pz 15 4.476748 1 C px
# 235 -4.121937 12 H s 45 4.084829 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 3.729292D-01
# MO Center= -1.1D-01, -3.8D-01, -2.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.722262 2 C s 14 -20.543573 1 C s
# 138 -12.008137 5 O s 45 8.778717 2 C py
# 167 6.712278 6 O s 109 -5.202165 4 Cl s
# 206 4.955656 9 H s 73 -4.444266 3 C px
# 72 -4.388983 3 C s 46 -4.328867 2 C pz
#
# Vector 73 Occ=0.000000D+00 E= 3.819702D-01
# MO Center= 1.7D-01, 1.1D+00, 5.3D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.346396 3 C s 39 -9.097656 2 C s
# 14 -7.043815 1 C s 46 -4.643394 2 C pz
# 44 -2.897662 2 C px 35 2.689474 2 C s
# 43 2.606842 2 C s 196 2.486134 8 H s
# 74 -2.286123 3 C py 109 -2.174942 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.970219D-01
# MO Center= 4.9D-02, 4.6D-01, -1.7D-02, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.236909 1 C s 138 -5.978146 5 O s
# 39 5.240574 2 C s 72 5.064894 3 C s
# 109 -4.359997 4 Cl s 196 -3.722198 8 H s
# 15 -3.358351 1 C px 68 -3.022835 3 C s
# 46 2.853156 2 C pz 195 -2.520405 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081378D-01
# MO Center= 1.2D-01, 6.9D-01, 4.4D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.948715 1 C s 43 -10.564624 2 C s
# 45 -8.638496 2 C py 196 -5.724015 8 H s
# 73 -5.159062 3 C px 206 -4.878802 9 H s
# 39 4.724705 2 C s 15 -4.616348 1 C px
# 16 4.129638 1 C py 10 4.073886 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 4.255618D-01
# MO Center= 1.1D-01, 5.8D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.623477 2 C s 109 -7.591703 4 Cl s
# 14 -5.731468 1 C s 72 5.393765 3 C s
# 68 4.515354 3 C s 138 -3.698765 5 O s
# 45 3.328195 2 C py 74 3.282634 3 C py
# 215 -2.842003 10 H s 206 2.178471 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.377506D-01
# MO Center= 1.7D-01, 5.6D-01, 5.6D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.132976 2 C s 68 -6.579344 3 C s
# 43 -5.840374 2 C s 72 4.918415 3 C s
# 10 -4.316846 1 C s 46 -3.050935 2 C pz
# 75 -2.993126 3 C pz 235 -2.831647 12 H s
# 14 -2.798628 1 C s 138 2.477166 5 O s
#
# Vector 78 Occ=0.000000D+00 E= 4.530943D-01
# MO Center= 1.8D-01, 1.0D+00, 7.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.334284 1 C s 72 -10.798179 3 C s
# 43 -9.071671 2 C s 109 8.123002 4 Cl s
# 68 -4.991346 3 C s 45 -3.099538 2 C py
# 10 2.810161 1 C s 167 -2.735138 6 O s
# 138 2.685463 5 O s 46 2.394726 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.633099D-01
# MO Center= -1.7D-01, 8.4D-01, -1.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.206346 3 C s 68 6.007685 3 C s
# 43 -5.395937 2 C s 39 -4.210052 2 C s
# 138 3.768361 5 O s 235 -3.489400 12 H s
# 109 -2.490267 4 Cl s 64 -1.625383 3 C s
# 185 1.617084 7 H s 108 -1.570211 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.657863D-01
# MO Center= -1.2D-01, 1.2D+00, 8.8D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.113024 2 C s 72 -8.194935 3 C s
# 68 -3.425766 3 C s 14 -3.276984 1 C s
# 75 3.073460 3 C pz 39 -3.042566 2 C s
# 226 -2.627144 11 H s 216 2.540085 10 H s
# 73 -2.495885 3 C px 10 2.393670 1 C s
#
# Vector 81 Occ=0.000000D+00 E= 4.747367D-01
# MO Center= 2.9D-01, -5.0D-01, -2.2D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.302535 1 C s 43 -13.457726 2 C s
# 10 12.430933 1 C s 167 -7.910388 6 O s
# 39 -5.655526 2 C s 196 -4.407234 8 H s
# 68 -4.234552 3 C s 6 -3.708915 1 C s
# 45 -3.178302 2 C py 195 -2.987419 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.964285D-01
# MO Center= 5.0D-01, 5.7D-01, 4.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.302075 2 C s 72 -12.249583 3 C s
# 14 -11.633779 1 C s 68 -6.333152 3 C s
# 109 4.605146 4 Cl s 10 -3.929329 1 C s
# 17 -3.882010 1 C pz 45 3.571547 2 C py
# 226 3.534543 11 H s 225 3.294674 11 H s
#
# Vector 83 Occ=0.000000D+00 E= 5.088954D-01
# MO Center= 4.5D-01, -3.8D-01, 3.8D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.732615 3 C s 43 -18.995658 2 C s
# 39 5.328397 2 C s 68 -4.687019 3 C s
# 45 -4.641529 2 C py 14 3.230538 1 C s
# 46 -2.924868 2 C pz 42 2.752109 2 C pz
# 109 -2.330689 4 Cl s 11 -2.269025 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.219706D-01
# MO Center= 6.1D-01, -1.6D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 36.050755 2 C s 14 -17.376144 1 C s
# 72 -14.230488 3 C s 10 -12.275257 1 C s
# 68 -6.203000 3 C s 45 5.500706 2 C py
# 39 4.498224 2 C s 74 3.616497 3 C py
# 138 -3.596112 5 O s 167 3.548361 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.258932D-01
# MO Center= -1.7D-02, -3.1D-01, 4.3D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.353308 1 C s 43 -6.256321 2 C s
# 72 6.098336 3 C s 235 4.152560 12 H s
# 14 3.826396 1 C s 138 -3.773868 5 O s
# 225 3.083072 11 H s 45 -2.636278 2 C py
# 109 -2.282648 4 Cl s 39 -2.266545 2 C s
#
# Vector 86 Occ=0.000000D+00 E= 5.388759D-01
# MO Center= 3.5D-01, -3.7D-01, -1.5D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.140378 1 C s 93 4.079832 4 Cl s
# 68 3.928213 3 C s 245 -3.720826 13 H s
# 39 3.269976 2 C s 72 -2.949007 3 C s
# 216 2.950548 10 H s 10 -2.505605 1 C s
# 43 -2.165540 2 C s 185 1.837718 7 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.473755D-01
# MO Center= 2.6D-01, -2.8D-01, -7.7D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.298319 2 C s 72 -12.128778 3 C s
# 14 -11.022681 1 C s 39 8.012689 2 C s
# 45 5.660798 2 C py 109 -3.885354 4 Cl s
# 68 -3.619597 3 C s 138 -2.768193 5 O s
# 15 2.729025 1 C px 74 2.724953 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.548400D-01
# MO Center= 9.3D-02, -3.9D-01, 1.9D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.953447 2 C s 14 -10.130894 1 C s
# 39 -7.608960 2 C s 109 -7.285705 4 Cl s
# 10 6.699747 1 C s 45 4.544475 2 C py
# 138 -4.332078 5 O s 42 3.470521 2 C pz
# 235 3.022122 12 H s 46 -2.924181 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.765923D-01
# MO Center= 6.1D-02, 3.8D-02, 3.9D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.765805 3 C s 68 10.592835 3 C s
# 109 -8.257777 4 Cl s 43 -7.664750 2 C s
# 10 -7.232262 1 C s 225 -4.459982 11 H s
# 215 -4.186492 10 H s 45 -3.910261 2 C py
# 235 3.847964 12 H s 75 -3.557050 3 C pz
#
# Vector 90 Occ=0.000000D+00 E= 5.817675D-01
# MO Center= 5.2D-01, -3.8D-01, -5.1D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.238950 2 C s 39 -7.178020 2 C s
# 72 -7.182171 3 C s 14 -6.973358 1 C s
# 13 4.475855 1 C pz 45 3.232550 2 C py
# 15 3.119924 1 C px 93 2.877779 4 Cl s
# 195 2.808869 8 H s 40 -2.762141 2 C px
#
# Vector 91 Occ=0.000000D+00 E= 5.922615D-01
# MO Center= 5.2D-03, -3.2D-01, 5.8D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.801838 3 C s 43 9.367847 2 C s
# 14 -8.716600 1 C s 68 8.620388 3 C s
# 45 7.903885 2 C py 39 -7.344281 2 C s
# 93 -5.504550 4 Cl s 215 -4.972216 10 H s
# 46 -4.803150 2 C pz 109 -4.033997 4 Cl s
#
# Vector 92 Occ=0.000000D+00 E= 6.029429D-01
# MO Center= 5.5D-01, -6.0D-01, 5.0D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.954471 1 C s 10 11.972907 1 C s
# 43 -7.055532 2 C s 39 -4.391002 2 C s
# 185 -3.995264 7 H s 225 -3.682974 11 H s
# 138 -3.428030 5 O s 72 3.389218 3 C s
# 245 -3.205450 13 H s 6 -2.828718 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.182778D-01
# MO Center= 4.1D-02, -3.8D-01, 1.3D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.934698 2 C s 72 -11.212244 3 C s
# 14 -10.892888 1 C s 39 10.448218 2 C s
# 205 -6.162696 9 H s 93 -4.167884 4 Cl s
# 206 -3.879334 9 H s 10 -3.800792 1 C s
# 109 3.728735 4 Cl s 235 -3.267423 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.274029D-01
# MO Center= 3.5D-01, -1.0D-01, -1.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.759910 1 C s 43 -9.406744 2 C s
# 68 6.783067 3 C s 46 6.049886 2 C pz
# 93 5.157435 4 Cl s 72 -5.119464 3 C s
# 17 4.072201 1 C pz 42 -3.596613 2 C pz
# 109 -3.508010 4 Cl s 75 3.185647 3 C pz
#
# Vector 95 Occ=0.000000D+00 E= 6.451298D-01
# MO Center= 3.1D-01, -5.7D-01, -3.8D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.988052 3 C s 43 18.607858 2 C s
# 109 6.269359 4 Cl s 14 -4.131277 1 C s
# 75 3.728626 3 C pz 215 3.591910 10 H s
# 44 3.366934 2 C px 138 -3.227766 5 O s
# 11 -2.968264 1 C px 12 2.659054 1 C py
#
# Vector 96 Occ=0.000000D+00 E= 6.515542D-01
# MO Center= 2.2D-01, 5.5D-02, -1.9D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.927885 1 C s 39 5.816077 2 C s
# 72 5.068252 3 C s 10 4.586801 1 C s
# 167 -4.529597 6 O s 195 -4.290889 8 H s
# 109 -3.729123 4 Cl s 205 -2.722153 9 H s
# 93 2.628048 4 Cl s 13 -2.162676 1 C pz
#
# Vector 97 Occ=0.000000D+00 E= 6.745576D-01
# MO Center= 1.8D-01, -6.4D-02, 9.1D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.392184 1 C s 39 14.093770 2 C s
# 43 -13.440497 2 C s 72 -10.414996 3 C s
# 109 8.576531 4 Cl s 93 -4.597458 4 Cl s
# 17 4.315593 1 C pz 74 -3.977905 3 C py
# 44 -3.655304 2 C px 35 -3.304547 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.902534D-01
# MO Center= 4.6D-02, -5.5D-01, -4.0D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.768594 1 C s 167 -9.244079 6 O s
# 68 7.059585 3 C s 138 -6.661870 5 O s
# 43 5.253630 2 C s 6 -4.023607 1 C s
# 40 -3.899911 2 C px 245 3.751051 13 H s
# 72 3.463296 3 C s 45 -3.172950 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.039360D-01
# MO Center= 1.1D-02, -3.6D-01, 6.6D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.978644 3 C s 43 -17.570174 2 C s
# 39 16.506452 2 C s 68 -9.232332 3 C s
# 138 -4.863830 5 O s 109 -4.626206 4 Cl s
# 46 -4.554112 2 C pz 35 -4.417993 2 C s
# 14 -4.103364 1 C s 75 -3.916796 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.276227D-01
# MO Center= -6.4D-02, -7.1D-01, -6.3D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.392405 2 C s 14 -7.676627 1 C s
# 10 6.308685 1 C s 72 -5.250706 3 C s
# 39 -3.122051 2 C s 45 2.732646 2 C py
# 17 -2.623019 1 C pz 46 -2.278184 2 C pz
# 235 -2.246624 12 H s 163 -2.198481 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.471589D-01
# MO Center= -3.4D-03, 8.7D-02, 6.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.546425 2 C s 43 -6.892857 2 C s
# 138 -6.803182 5 O s 14 6.543755 1 C s
# 72 4.304296 3 C s 10 4.281552 1 C s
# 167 -4.029532 6 O s 235 2.970041 12 H s
# 68 2.900808 3 C s 69 -2.445065 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.153477D-01
# MO Center= -3.6D-01, -1.3D-01, 1.6D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -10.111675 2 C s 10 9.986063 1 C s
# 68 5.711201 3 C s 14 5.518152 1 C s
# 72 -4.572658 3 C s 43 -4.439827 2 C s
# 6 -2.879152 1 C s 167 -2.719427 6 O s
# 93 -2.140913 4 Cl s 109 2.106386 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.389160D-01
# MO Center= -2.0D-02, 3.6D-01, 4.1D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.199669 3 C s 43 6.739937 2 C s
# 93 -6.693553 4 Cl s 138 -4.394943 5 O s
# 45 3.796821 2 C py 68 3.576439 3 C s
# 41 2.836380 2 C py 92 2.597090 4 Cl s
# 167 2.423454 6 O s 40 -2.364547 2 C px
#
# Vector 104 Occ=0.000000D+00 E= 8.517313D-01
# MO Center= 3.0D-01, -2.2D-01, -2.1D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.202160 2 C s 10 -10.374937 1 C s
# 93 -5.784093 4 Cl s 72 -3.888259 3 C s
# 35 -3.248463 2 C s 68 3.193943 3 C s
# 6 2.531318 1 C s 13 -2.455655 1 C pz
# 43 2.294987 2 C s 92 2.160115 4 Cl s
#
# Vector 105 Occ=0.000000D+00 E= 8.584164D-01
# MO Center= -3.7D-02, 1.3D-01, 2.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.263857 3 C s 39 -7.763471 2 C s
# 14 4.324155 1 C s 45 -3.853670 2 C py
# 43 -3.777392 2 C s 64 -3.309544 3 C s
# 41 -2.993493 2 C py 167 -2.991039 6 O s
# 71 -2.381813 3 C pz 206 -2.109158 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 9.033122D-01
# MO Center= 1.2D-01, -6.9D-01, -3.1D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.488533 1 C s 43 -6.492487 2 C s
# 72 5.718751 3 C s 39 -5.123424 2 C s
# 14 4.203107 1 C s 42 3.787984 2 C pz
# 45 -3.271004 2 C py 6 -3.182205 1 C s
# 167 -3.128834 6 O s 68 -3.045796 3 C s
#
# Vector 107 Occ=0.000000D+00 E= 9.194761D-01
# MO Center= -1.1D-01, -4.5D-01, 6.8D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.874432 2 C s 68 -5.796271 3 C s
# 10 -5.054779 1 C s 138 -5.025974 5 O s
# 45 4.080348 2 C py 93 3.846937 4 Cl s
# 43 3.734145 2 C s 134 2.792833 5 O s
# 109 -2.625267 4 Cl s 41 2.603248 2 C py
#
# Vector 108 Occ=0.000000D+00 E= 9.355025D-01
# MO Center= 3.1D-01, -5.0D-01, -3.4D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.651001 2 C s 72 -5.089230 3 C s
# 14 -4.186997 1 C s 40 -2.480636 2 C px
# 167 2.478895 6 O s 93 2.440342 4 Cl s
# 134 -2.393292 5 O s 11 2.073099 1 C px
# 13 1.763923 1 C pz 71 1.705395 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.876901D-01
# MO Center= -2.1D-01, -8.7D-01, -6.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.284876 2 C s 72 5.829858 3 C s
# 109 -4.513002 4 Cl s 42 -3.239106 2 C pz
# 10 -3.122911 1 C s 138 -3.137032 5 O s
# 13 -2.809132 1 C pz 41 2.687758 2 C py
# 167 -2.419285 6 O s 45 2.390527 2 C py
#
# Vector 110 Occ=0.000000D+00 E= 1.002132D+00
# MO Center= 2.9D-01, -4.9D-01, -1.6D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.161129 3 C s 10 5.131223 1 C s
# 68 -3.877169 3 C s 43 -3.674174 2 C s
# 12 -3.586382 1 C py 134 -3.422533 5 O s
# 14 3.076874 1 C s 167 -2.784669 6 O s
# 69 2.643802 3 C px 163 -2.229842 6 O s
#
# Vector 111 Occ=0.000000D+00 E= 1.026741D+00
# MO Center= -2.0D-01, -5.0D-01, -5.7D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.708057 2 C s 138 -6.133974 5 O s
# 14 -3.311473 1 C s 40 -3.082936 2 C px
# 167 -3.091680 6 O s 45 2.734443 2 C py
# 109 -2.616643 4 Cl s 72 2.519443 3 C s
# 46 -2.457789 2 C pz 71 -2.092024 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.039339D+00
# MO Center= -4.1D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.748922 2 C s 14 -8.974612 1 C s
# 39 4.850895 2 C s 10 -4.807597 1 C s
# 93 -3.863188 4 Cl s 46 -3.753686 2 C pz
# 163 2.898438 6 O s 134 -2.834607 5 O s
# 40 -2.519905 2 C px 135 -2.358554 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.077032D+00
# MO Center= 3.4D-01, -4.7D-01, -2.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.100682 2 C s 43 4.888133 2 C s
# 68 -3.703797 3 C s 138 -2.921932 5 O s
# 41 2.856875 2 C py 42 -2.723290 2 C pz
# 93 2.388749 4 Cl s 10 -2.345039 1 C s
# 11 2.348947 1 C px 12 -2.241530 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088131D+00
# MO Center= -2.3D-02, -8.1D-01, -4.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.727559 2 C s 10 4.183150 1 C s
# 163 3.516748 6 O s 138 -3.403639 5 O s
# 68 -3.291139 3 C s 72 -3.295813 3 C s
# 206 -2.879791 9 H s 45 -2.849090 2 C py
# 167 -2.391214 6 O s 93 2.153895 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.099932D+00
# MO Center= 5.2D-02, -8.0D-01, -6.5D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.054161 2 C s 14 -18.922373 1 C s
# 10 -7.301384 1 C s 138 -7.203231 5 O s
# 167 6.725614 6 O s 39 6.229666 2 C s
# 72 -6.069695 3 C s 45 5.644709 2 C py
# 68 -4.568184 3 C s 134 3.495971 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103111D+00
# MO Center= 2.7D-01, -7.0D-01, -2.9D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.970298 1 C s 43 -7.907345 2 C s
# 10 3.812221 1 C s 134 3.055319 5 O s
# 46 2.806937 2 C pz 11 -2.002256 1 C px
# 45 -1.895611 2 C py 93 1.755933 4 Cl s
# 71 -1.613417 3 C pz 196 -1.524223 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117434D+00
# MO Center= -6.1D-01, -8.2D-01, 8.8D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.493746 2 C s 138 -7.382544 5 O s
# 14 -7.267786 1 C s 45 3.461927 2 C py
# 10 -3.243664 1 C s 39 2.828082 2 C s
# 109 -2.313167 4 Cl s 134 2.165219 5 O s
# 15 1.969317 1 C px 135 -1.840952 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122213D+00
# MO Center= 7.2D-02, -8.9D-01, -6.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.955109 2 C s 10 -6.894024 1 C s
# 43 5.241133 2 C s 68 -5.076582 3 C s
# 14 -2.938809 1 C s 134 -2.503116 5 O s
# 42 -2.143162 2 C pz 163 2.095448 6 O s
# 64 1.994029 3 C s 11 1.822491 1 C px
#
# Vector 119 Occ=0.000000D+00 E= 1.150017D+00
# MO Center= 2.7D-01, -8.4D-01, -8.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.102634 2 C s 14 9.624378 1 C s
# 163 7.944353 6 O s 10 -6.658781 1 C s
# 167 -4.219069 6 O s 138 3.005042 5 O s
# 46 2.760006 2 C pz 11 2.640672 1 C px
# 39 2.210802 2 C s 159 -2.009176 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.156232D+00
# MO Center= -1.9D-01, -6.4D-01, 3.5D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.886150 2 C s 39 3.533468 2 C s
# 41 -3.356925 2 C py 68 3.097250 3 C s
# 10 -2.376535 1 C s 138 -2.271502 5 O s
# 71 -2.006052 3 C pz 205 -2.006235 9 H s
# 163 -1.772322 6 O s 70 -1.658412 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177414D+00
# MO Center= -1.4D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.210404 2 C s 72 -9.448619 3 C s
# 10 -8.380908 1 C s 39 6.793506 2 C s
# 14 -5.516273 1 C s 68 -5.017805 3 C s
# 44 3.931203 2 C px 167 3.694446 6 O s
# 46 3.442581 2 C pz 134 -3.454160 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.190730D+00
# MO Center= -1.5D-01, -6.0D-01, -3.0D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.538780 2 C s 163 -6.050551 6 O s
# 72 -5.178315 3 C s 45 4.556216 2 C py
# 14 -3.607339 1 C s 134 -3.107866 5 O s
# 15 2.906271 1 C px 68 -2.879126 3 C s
# 167 2.873353 6 O s 41 2.794185 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.214116D+00
# MO Center= 2.4D-01, -4.9D-01, 1.4D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.250783 1 C s 72 5.201161 3 C s
# 10 5.034502 1 C s 138 -4.669219 5 O s
# 43 -4.501502 2 C s 134 4.414700 5 O s
# 39 -4.087411 2 C s 68 3.769712 3 C s
# 167 -2.589664 6 O s 235 2.423429 12 H s
#
# Vector 124 Occ=0.000000D+00 E= 1.220982D+00
# MO Center= 3.8D-01, -5.4D-01, -4.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.422240 3 C s 72 7.807425 3 C s
# 43 -4.941816 2 C s 134 -4.930309 5 O s
# 40 -4.370576 2 C px 10 4.035040 1 C s
# 71 -3.022484 3 C pz 12 -2.892890 1 C py
# 64 -2.604176 3 C s 163 -2.328785 6 O s
#
# Vector 125 Occ=0.000000D+00 E= 1.226752D+00
# MO Center= 1.9D-01, -4.1D-01, 3.9D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.009986 1 C s 39 -5.613377 2 C s
# 40 3.541590 2 C px 70 2.662233 3 C py
# 68 2.566548 3 C s 6 -2.528856 1 C s
# 93 -2.516333 4 Cl s 41 -2.466766 2 C py
# 11 -2.427048 1 C px 14 2.297482 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.264392D+00
# MO Center= 5.1D-02, -5.8D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.594969 3 C s 43 7.043399 2 C s
# 68 -6.439273 3 C s 134 -3.456580 5 O s
# 42 3.021364 2 C pz 11 -2.622685 1 C px
# 109 2.134303 4 Cl s 225 1.821154 11 H s
# 14 -1.716760 1 C s 64 1.595135 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272844D+00
# MO Center= 3.3D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.459734 2 C s 39 4.584094 2 C s
# 138 -3.428270 5 O s 134 -3.325978 5 O s
# 40 -2.949723 2 C px 68 -2.856400 3 C s
# 10 2.785784 1 C s 14 -2.646497 1 C s
# 93 -2.172437 4 Cl s 64 1.974048 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.309551D+00
# MO Center= 2.8D-01, -3.2D-01, -2.9D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.584914 1 C s 43 -3.969386 2 C s
# 35 -2.392954 2 C s 70 -2.235356 3 C py
# 46 2.196260 2 C pz 72 2.144820 3 C s
# 58 -2.091850 2 C dzz 42 -1.858447 2 C pz
# 13 1.824999 1 C pz 196 -1.703663 8 H s
#
# Vector 129 Occ=0.000000D+00 E= 1.316169D+00
# MO Center= 3.3D-01, -4.4D-01, -3.0D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.657385 3 C s 43 7.950541 2 C s
# 10 -7.786176 1 C s 14 -5.727950 1 C s
# 64 -4.039276 3 C s 71 -3.856586 3 C pz
# 72 -3.085294 3 C s 13 -2.845333 1 C pz
# 85 -2.747173 3 C dyy 6 2.570555 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321167D+00
# MO Center= 3.9D-01, -4.2D-01, -1.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.408045 1 C s 10 6.338734 1 C s
# 72 -5.643102 3 C s 43 -4.880790 2 C s
# 39 -4.078325 2 C s 41 -3.951798 2 C py
# 109 2.915364 4 Cl s 70 -2.873580 3 C py
# 215 2.870177 10 H s 13 2.841027 1 C pz
#
# Vector 131 Occ=0.000000D+00 E= 1.365565D+00
# MO Center= 2.5D-01, -5.1D-01, -5.1D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.455019 2 C s 68 -5.304920 3 C s
# 43 -4.994499 2 C s 134 4.305159 5 O s
# 13 4.069144 1 C pz 163 3.552563 6 O s
# 42 3.454363 2 C pz 71 3.445859 3 C pz
# 167 2.854322 6 O s 12 2.832991 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.391268D+00
# MO Center= 1.5D-01, -4.1D-01, -2.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.168906 2 C s 10 -4.305839 1 C s
# 72 -3.692548 3 C s 163 -3.687451 6 O s
# 68 3.205250 3 C s 39 2.739081 2 C s
# 6 2.476443 1 C s 29 2.281761 1 C dzz
# 167 2.241080 6 O s 195 2.198056 8 H s
#
# Vector 133 Occ=0.000000D+00 E= 1.400546D+00
# MO Center= 1.1D-01, -5.3D-01, -2.4D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.397462 1 C s 68 4.731374 3 C s
# 134 -4.140241 5 O s 6 -4.101313 1 C s
# 163 3.306149 6 O s 45 -2.955422 2 C py
# 27 -2.915601 1 C dyy 14 2.802812 1 C s
# 29 -2.813366 1 C dzz 43 -2.797164 2 C s
#
# Vector 134 Occ=0.000000D+00 E= 1.411990D+00
# MO Center= 1.7D-02, -8.0D-01, -4.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.210060 1 C s 39 -5.442732 2 C s
# 68 5.349808 3 C s 43 -5.233231 2 C s
# 14 3.267577 1 C s 235 3.061686 12 H s
# 163 -3.024614 6 O s 167 -2.981381 6 O s
# 245 2.967706 13 H s 41 -2.667591 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425464D+00
# MO Center= 1.1D-01, -8.6D-01, -4.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.127074 1 C s 14 9.016923 1 C s
# 72 -5.466856 3 C s 43 -4.196028 2 C s
# 68 3.124204 3 C s 167 -3.134013 6 O s
# 134 -3.087739 5 O s 6 -2.984086 1 C s
# 109 2.871134 4 Cl s 40 -2.541545 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457457D+00
# MO Center= 2.7D-01, -7.1D-01, 1.8D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.539817 3 C s 10 4.144000 1 C s
# 194 3.220920 8 H s 42 2.820494 2 C pz
# 138 2.807629 5 O s 163 2.552095 6 O s
# 27 -2.279358 1 C dyy 12 -2.242616 1 C py
# 6 -2.200071 1 C s 43 2.164824 2 C s
#
# Vector 137 Occ=0.000000D+00 E= 1.463797D+00
# MO Center= 3.2D-01, -7.2D-01, 2.6D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.962424 2 C s 10 4.403650 1 C s
# 68 -4.058807 3 C s 205 -3.467471 9 H s
# 72 -2.607806 3 C s 11 -2.523506 1 C px
# 206 -2.479247 9 H s 45 -2.354343 2 C py
# 194 -2.183472 8 H s 64 2.154030 3 C s
#
# Vector 138 Occ=0.000000D+00 E= 1.469418D+00
# MO Center= -2.9D-01, -4.7D-01, 3.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.445600 3 C s 42 3.864937 2 C pz
# 39 -3.708074 2 C s 235 3.594399 12 H s
# 64 -3.233580 3 C s 138 -3.026084 5 O s
# 134 -2.887301 5 O s 82 -2.737434 3 C dxx
# 6 2.680869 1 C s 27 2.325318 1 C dyy
#
# Vector 139 Occ=0.000000D+00 E= 1.483361D+00
# MO Center= 3.1D-01, -3.5D-01, -3.7D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.057757 1 C s 72 -5.183387 3 C s
# 39 -4.713985 2 C s 11 3.353174 1 C px
# 46 2.936732 2 C pz 35 2.725323 2 C s
# 41 -2.601097 2 C py 58 2.562664 2 C dzz
# 184 -2.489942 7 H s 93 2.452475 4 Cl s
#
# Vector 140 Occ=0.000000D+00 E= 1.525555D+00
# MO Center= 8.5D-01, -1.5D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.779391 3 C s 14 4.901390 1 C s
# 39 -3.583219 2 C s 85 -3.526051 3 C dyy
# 87 -3.279713 3 C dzz 64 -2.968208 3 C s
# 215 -2.833127 10 H s 185 -2.601508 7 H s
# 10 2.383797 1 C s 82 -2.364847 3 C dxx
#
# Vector 141 Occ=0.000000D+00 E= 1.545674D+00
# MO Center= 2.9D-01, -4.1D-01, -2.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.131012 3 C s 39 -4.116123 2 C s
# 64 3.907169 3 C s 184 -3.391849 7 H s
# 24 3.350047 1 C dxx 14 -3.147139 1 C s
# 82 3.113930 3 C dxx 68 -3.083713 3 C s
# 6 2.386012 1 C s 43 -2.306837 2 C s
#
# Vector 142 Occ=0.000000D+00 E= 1.570609D+00
# MO Center= 4.8D-01, -6.2D-01, 2.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.157851 3 C s 14 -6.852993 1 C s
# 39 5.348520 2 C s 45 -3.968870 2 C py
# 205 -3.909784 9 H s 41 -3.887435 2 C py
# 204 -2.975840 9 H s 109 -2.927686 4 Cl s
# 215 -2.762012 10 H s 214 -2.624964 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593468D+00
# MO Center= 1.7D-01, -5.9D-01, 8.2D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.506463 2 C s 10 7.485569 1 C s
# 14 7.468672 1 C s 72 -5.322379 3 C s
# 58 -4.145200 2 C dzz 35 -3.619324 2 C s
# 53 -3.239200 2 C dxx 167 -3.175327 6 O s
# 195 -2.907359 8 H s 205 -2.921236 9 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609212D+00
# MO Center= 1.1D-01, -5.7D-01, 8.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.888585 3 C s 10 9.372584 1 C s
# 43 -7.100878 2 C s 167 -4.756488 6 O s
# 138 -4.540565 5 O s 6 -4.414612 1 C s
# 24 -3.612660 1 C dxx 27 -2.763642 1 C dyy
# 29 -2.717832 1 C dzz 109 -2.644642 4 Cl s
#
# Vector 145 Occ=0.000000D+00 E= 1.618989D+00
# MO Center= 2.4D-02, -3.2D-01, 1.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.063617 2 C s 68 -9.811059 3 C s
# 43 -6.883805 2 C s 72 6.625668 3 C s
# 35 -5.655209 2 C s 56 -4.689961 2 C dyy
# 53 -4.118208 2 C dxx 41 3.773073 2 C py
# 64 3.483630 3 C s 82 3.133362 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640486D+00
# MO Center= 2.4D-01, -6.3D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.989822 2 C s 10 -16.346843 1 C s
# 35 -7.441339 2 C s 56 -6.370352 2 C dyy
# 6 5.600068 1 C s 14 5.276263 1 C s
# 58 -5.097053 2 C dzz 68 -4.637734 3 C s
# 27 4.508911 1 C dyy 53 -4.170297 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.694512D+00
# MO Center= -6.4D-02, -4.8D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.751548 1 C s 39 -8.198873 2 C s
# 204 -3.518132 9 H s 35 3.283846 2 C s
# 57 -3.274345 2 C dyz 43 3.242972 2 C s
# 41 -3.112971 2 C py 56 3.092168 2 C dyy
# 24 -2.594075 1 C dxx 42 2.514931 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.799956D+00
# MO Center= 6.6D-02, 1.6D+00, 7.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.659162 4 Cl s 72 9.362914 3 C s
# 109 -7.312757 4 Cl s 43 -6.143811 2 C s
# 122 -5.147145 4 Cl dyy 119 -5.027929 4 Cl dxx
# 124 -5.022601 4 Cl dzz 68 -4.931044 3 C s
# 10 3.511345 1 C s 64 2.726565 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860627D+00
# MO Center= -4.9D-01, -7.4D-01, -6.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.154507 2 C s 14 -6.076092 1 C s
# 39 5.176341 2 C s 68 -3.613948 3 C s
# 72 -3.171272 3 C s 41 2.667207 2 C py
# 93 1.923924 4 Cl s 45 1.861599 2 C py
# 10 -1.674850 1 C s 57 1.544736 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.915491D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.121172 1 C s 39 -2.281696 2 C s
# 72 -2.172942 3 C s 10 2.135524 1 C s
# 134 -1.633595 5 O s 6 -1.599887 1 C s
# 27 -1.568034 1 C dyy 194 1.559071 8 H s
# 55 -1.164209 2 C dxz 179 1.131267 6 O dxz
#
# Vector 151 Occ=0.000000D+00 E= 2.006491D+00
# MO Center= -1.9D-01, -1.0D+00, -7.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.446397 3 C s 43 4.187501 2 C s
# 42 -2.124583 2 C pz 46 1.590292 2 C pz
# 14 1.383380 1 C s 54 -1.376044 2 C dxy
# 224 -1.161771 11 H s 74 0.978603 3 C py
# 39 -0.961007 2 C s 27 0.925875 1 C dyy
#
# Vector 152 Occ=0.000000D+00 E= 2.042842D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.682998 2 C s 10 3.978703 1 C s
# 68 -3.850643 3 C s 72 -3.711807 3 C s
# 55 2.531499 2 C dxz 24 -2.075144 1 C dxx
# 14 -2.021000 1 C s 25 -1.561270 1 C dxy
# 109 1.517133 4 Cl s 6 -1.464476 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 2.121194D+00
# MO Center= -8.2D-01, -7.6D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.008003 1 C s 72 3.549827 3 C s
# 39 -2.770642 2 C s 134 -2.780478 5 O s
# 54 -2.359788 2 C dxy 35 2.137809 2 C s
# 204 -1.955094 9 H s 43 1.774619 2 C s
# 135 -1.656393 5 O px 41 -1.627787 2 C py
#
# Vector 154 Occ=0.000000D+00 E= 2.178242D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.273304 6 O s 14 -1.962442 1 C s
# 26 -1.887647 1 C dxz 138 1.874630 5 O s
# 68 -1.644422 3 C s 167 1.576850 6 O s
# 55 -1.544028 2 C dxz 165 1.374960 6 O py
# 234 1.251475 12 H s 10 -1.224407 1 C s
#
# Vector 155 Occ=0.000000D+00 E= 2.232346D+00
# MO Center= 1.9D-01, -1.1D+00, -1.5D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.243232 6 O s 43 -4.737627 2 C s
# 10 -4.443020 1 C s 12 2.300423 1 C py
# 14 2.301198 1 C s 28 -2.193210 1 C dyz
# 134 2.034489 5 O s 165 1.829460 6 O py
# 166 1.822817 6 O pz 164 1.736930 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274239D+00
# MO Center= -5.8D-01, -2.3D-01, -5.1D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.235732 2 C s 39 4.622607 2 C s
# 134 -4.251814 5 O s 40 -3.654044 2 C px
# 138 -3.660939 5 O s 135 -3.038981 5 O px
# 109 -2.804664 4 Cl s 163 -2.689471 6 O s
# 68 2.561297 3 C s 234 -2.137151 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322204D+00
# MO Center= -3.7D-03, 1.3D+00, 5.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.354927 2 C s 163 2.624993 6 O s
# 244 -2.407224 13 H s 103 -1.906858 4 Cl px
# 100 1.689440 4 Cl px 134 -1.649872 5 O s
# 72 -1.461485 3 C s 164 -1.328002 6 O px
# 14 -1.281880 1 C s 106 1.254692 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329394D+00
# MO Center= -2.4D-03, -8.2D-01, -1.2D+00, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.377665 6 O s 244 -7.029943 13 H s
# 164 -4.022689 6 O px 250 -2.894923 13 H px
# 72 2.714200 3 C s 134 -2.587678 5 O s
# 167 -2.208027 6 O s 245 1.948382 13 H s
# 45 -1.625192 2 C py 168 1.557426 6 O px
#
# Vector 159 Occ=0.000000D+00 E= 2.368578D+00
# MO Center= -7.4D-01, -3.5D-02, 1.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.197759 2 C s 234 6.254781 12 H s
# 134 -5.881706 5 O s 72 -5.359033 3 C s
# 14 -3.732769 1 C s 136 -3.639630 5 O py
# 241 -2.437635 12 H py 39 -2.113092 2 C s
# 244 1.677849 13 H s 35 1.479927 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.375810D+00
# MO Center= -1.3D-02, 1.3D+00, 6.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.547408 2 C s 39 -4.043906 2 C s
# 134 3.040846 5 O s 14 -2.619025 1 C s
# 105 -1.914071 4 Cl pz 244 -1.893176 13 H s
# 72 -1.864254 3 C s 102 1.618292 4 Cl pz
# 163 1.562376 6 O s 41 -1.300209 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424582D+00
# MO Center= 6.8D-02, 1.7D+00, 9.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.905265 2 C s 39 4.956541 2 C s
# 14 -3.513726 1 C s 68 -2.822579 3 C s
# 10 -2.669793 1 C s 134 -1.974653 5 O s
# 115 1.831414 4 Cl dxz 121 -1.352318 4 Cl dxz
# 72 -1.295342 3 C s 45 1.209980 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.448365D+00
# MO Center= -1.7D-01, 1.2D+00, 6.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.155901 2 C s 134 4.541230 5 O s
# 68 -3.712182 3 C s 234 -3.711440 12 H s
# 136 2.185013 5 O py 35 -1.970232 2 C s
# 10 -1.678541 1 C s 71 1.596243 3 C pz
# 53 -1.460795 2 C dxx 241 1.460396 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.459757D+00
# MO Center= -7.0D-02, 9.3D-01, 6.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.334349 2 C s 10 -3.124846 1 C s
# 138 -2.746751 5 O s 35 -2.702266 2 C s
# 56 -2.356782 2 C dyy 68 -2.341361 3 C s
# 72 1.997834 3 C s 58 -1.932027 2 C dzz
# 104 1.842902 4 Cl py 234 -1.847309 12 H s
#
# Vector 164 Occ=0.000000D+00 E= 2.530374D+00
# MO Center= 9.2D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.741130 2 C s 14 -2.780838 1 C s
# 138 -1.508125 5 O s 114 -1.418560 4 Cl dxy
# 45 1.290743 2 C py 120 1.247899 4 Cl dxy
# 40 -1.208877 2 C px 215 -1.191290 10 H s
# 73 1.132542 3 C px 39 1.054420 2 C s
#
# Vector 165 Occ=0.000000D+00 E= 2.605746D+00
# MO Center= 8.8D-02, 1.4D+00, 8.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.965342 2 C s 138 -2.239801 5 O s
# 10 -2.014382 1 C s 35 -1.940704 2 C s
# 163 1.852964 6 O s 68 -1.843409 3 C s
# 41 1.831029 2 C py 72 1.633314 3 C s
# 56 -1.586764 2 C dyy 123 -1.518257 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638859D+00
# MO Center= 1.5D-01, -7.6D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.928627 1 C s 43 -3.886943 2 C s
# 10 3.187915 1 C s 93 2.264596 4 Cl s
# 167 -2.244628 6 O s 184 2.062164 7 H s
# 11 -1.596552 1 C px 163 1.593428 6 O s
# 45 -1.459641 2 C py 194 -1.465463 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.689693D+00
# MO Center= -2.1D-01, 7.7D-01, 5.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.317577 4 Cl s 43 -5.619860 2 C s
# 68 -4.655644 3 C s 14 3.159160 1 C s
# 39 2.858807 2 C s 138 2.479404 5 O s
# 134 -1.902827 5 O s 119 -1.739405 4 Cl dxx
# 124 -1.723800 4 Cl dzz 92 -1.553923 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.712953D+00
# MO Center= -5.7D-01, -1.8D-01, -4.1D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.930886 2 C s 72 -9.189980 3 C s
# 14 -8.436913 1 C s 39 -5.182155 2 C s
# 45 3.319063 2 C py 134 2.056223 5 O s
# 93 2.005539 4 Cl s 138 -1.981948 5 O s
# 68 -1.725148 3 C s 15 1.636672 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.773527D+00
# MO Center= 4.9D-01, -4.0D-01, 6.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.270591 3 C s 214 3.137064 10 H s
# 204 -2.940584 9 H s 68 -2.717648 3 C s
# 138 -2.027336 5 O s 109 -2.015029 4 Cl s
# 43 -1.927201 2 C s 163 -1.700233 6 O s
# 41 -1.676606 2 C py 224 1.616421 11 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.807427D+00
# MO Center= 2.4D-01, -1.3D-02, 5.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.608896 11 H s 14 -2.559472 1 C s
# 69 2.491891 3 C px 194 -2.118838 8 H s
# 214 -2.055851 10 H s 71 -1.644210 3 C pz
# 163 -1.304475 6 O s 39 1.285311 2 C s
# 134 -1.264954 5 O s 244 -1.165021 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847506D+00
# MO Center= 8.2D-01, -6.5D-01, -5.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.609146 1 C s 184 3.903985 7 H s
# 68 2.928100 3 C s 43 -2.606621 2 C s
# 11 -2.158828 1 C px 41 -2.094583 2 C py
# 10 -1.826562 1 C s 204 -1.389465 9 H s
# 39 -1.345384 2 C s 183 -1.203524 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.920953D+00
# MO Center= 1.1D-01, -2.8D-01, -3.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.325761 2 C s 194 -2.586172 8 H s
# 72 -2.449505 3 C s 224 -2.423403 11 H s
# 35 -2.077287 2 C s 14 -1.785171 1 C s
# 184 1.781990 7 H s 244 -1.690930 13 H s
# 12 1.604030 1 C py 134 -1.582797 5 O s
#
# Vector 173 Occ=0.000000D+00 E= 3.013139D+00
# MO Center= 2.7D-01, -9.4D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.733637 9 H s 41 3.671289 2 C py
# 14 2.387778 1 C s 134 -2.052345 5 O s
# 214 1.620719 10 H s 56 -1.429329 2 C dyy
# 203 -1.204959 9 H s 57 1.091228 2 C dyz
# 35 -1.063190 2 C s 211 1.036725 9 H py
#
# Vector 174 Occ=0.000000D+00 E= 3.044066D+00
# MO Center= 4.5D-01, -2.9D-01, 1.4D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.871954 2 C s 194 -3.195701 8 H s
# 14 -3.166325 1 C s 10 3.030858 1 C s
# 68 -2.954110 3 C s 72 -2.691397 3 C s
# 214 2.454581 10 H s 184 -2.158760 7 H s
# 163 -2.139124 6 O s 167 2.087577 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.134049D+00
# MO Center= 2.0D-01, -7.8D-01, 1.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.573368 1 C s 204 -2.973409 9 H s
# 224 -2.932267 11 H s 167 -2.709941 6 O s
# 41 -2.469077 2 C py 14 2.391456 1 C s
# 68 2.276399 3 C s 72 -2.231635 3 C s
# 138 -2.036290 5 O s 43 1.887524 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190507D+00
# MO Center= 1.1D-01, -3.0D-01, 7.2D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.515438 5 O s 214 -2.490629 10 H s
# 43 2.188618 2 C s 138 -2.018362 5 O s
# 69 1.677792 3 C px 224 1.508453 11 H s
# 151 -1.299007 5 O dyy 153 -1.154103 5 O dzz
# 73 -1.031719 3 C px 148 -1.016966 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201825D+00
# MO Center= 4.5D-01, -7.8D-01, -7.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.648814 2 C s 14 5.559552 1 C s
# 163 5.404491 6 O s 39 3.839358 2 C s
# 167 -3.144349 6 O s 68 -2.873200 3 C s
# 10 -2.121927 1 C s 177 -1.692934 6 O dxx
# 194 -1.674032 8 H s 180 -1.558130 6 O dyy
#
# Vector 178 Occ=0.000000D+00 E= 3.275081D+00
# MO Center= 3.9D-01, -7.3D-01, -7.5D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.367532 2 C s 163 -4.986909 6 O s
# 14 -4.529447 1 C s 72 -3.439710 3 C s
# 167 3.094298 6 O s 214 -1.603924 10 H s
# 204 -1.577277 9 H s 177 1.404628 6 O dxx
# 244 1.376663 13 H s 180 1.194640 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.302431D+00
# MO Center= -5.5D-01, -5.2D-01, -5.0D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.904351 5 O s 138 -5.177844 5 O s
# 43 5.075802 2 C s 14 -2.199225 1 C s
# 163 2.153318 6 O s 151 -2.123804 5 O dyy
# 153 -2.046472 5 O dzz 10 -1.999596 1 C s
# 148 -1.972800 5 O dxx 184 1.947453 7 H s
#
# Vector 180 Occ=0.000000D+00 E= 3.351356D+00
# MO Center= 4.3D-01, 2.2D-02, 5.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.473512 2 C pz 70 2.479575 3 C py
# 10 2.137221 1 C s 134 -2.129888 5 O s
# 66 1.668926 3 C py 41 1.605886 2 C py
# 104 1.579460 4 Cl py 86 -1.502671 3 C dyz
# 39 1.488038 2 C s 68 -1.443467 3 C s
#
# Vector 181 Occ=0.000000D+00 E= 3.368665D+00
# MO Center= 4.0D-01, -2.5D-01, 4.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.617433 6 O s 68 -3.650748 3 C s
# 72 -3.094355 3 C s 10 -2.867291 1 C s
# 214 -2.676399 10 H s 64 2.249907 3 C s
# 224 -2.074628 11 H s 82 2.041288 3 C dxx
# 194 2.032626 8 H s 14 1.932951 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.407371D+00
# MO Center= 4.0D-01, -4.5D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.629014 1 C s 43 -3.118920 2 C s
# 13 2.816043 1 C pz 163 2.686208 6 O s
# 68 -2.428535 3 C s 39 -2.404496 2 C s
# 14 2.272765 1 C s 64 2.154006 3 C s
# 42 2.078930 2 C pz 72 1.842184 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.457968D+00
# MO Center= 4.0D-01, -3.7D-01, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.706903 2 C s 163 -4.863357 6 O s
# 14 -3.754493 1 C s 72 -1.925076 3 C s
# 138 -1.616007 5 O s 184 1.610920 7 H s
# 28 1.310635 1 C dyz 45 1.210471 2 C py
# 7 -1.180754 1 C px 39 -1.185727 2 C s
#
# Vector 184 Occ=0.000000D+00 E= 3.484216D+00
# MO Center= 1.5D-01, -5.5D-01, 3.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.256491 5 O s 43 -3.135762 2 C s
# 163 2.620490 6 O s 40 2.587640 2 C px
# 14 2.334179 1 C s 39 -1.852129 2 C s
# 135 1.764068 5 O px 36 1.712957 2 C px
# 214 1.692546 10 H s 72 1.555757 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.499155D+00
# MO Center= 3.0D-01, -3.0D-01, 6.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.847057 5 O s 138 -1.465342 5 O s
# 39 -1.326335 2 C s 41 1.318892 2 C py
# 163 -1.264128 6 O s 72 1.228379 3 C s
# 184 1.180903 7 H s 204 1.158787 9 H s
# 135 1.141192 5 O px 86 1.117749 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509196D+00
# MO Center= 4.5D-01, -3.4D-01, 8.3D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.820687 3 C s 43 3.786775 2 C s
# 68 2.614493 3 C s 224 -2.603730 11 H s
# 42 -2.049308 2 C pz 65 -1.673210 3 C px
# 25 -1.538852 1 C dxy 10 -1.495787 1 C s
# 11 1.456403 1 C px 41 -1.348701 2 C py
#
# Vector 187 Occ=0.000000D+00 E= 3.532014D+00
# MO Center= 3.6D-01, -3.1D-01, 4.5D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.496952 1 C s 204 2.473207 9 H s
# 134 2.376082 5 O s 72 -2.311050 3 C s
# 214 2.242102 10 H s 35 -1.990435 2 C s
# 138 -1.802209 5 O s 83 1.615109 3 C dxy
# 64 -1.553677 3 C s 69 -1.453197 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563885D+00
# MO Center= 4.1D-01, -5.6D-01, -2.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.170643 1 C s 163 3.028419 6 O s
# 39 -2.963044 2 C s 43 -2.433061 2 C s
# 194 2.266224 8 H s 13 2.131250 1 C pz
# 68 2.141401 3 C s 224 2.012719 11 H s
# 71 -1.973029 3 C pz 184 -1.890813 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597630D+00
# MO Center= 5.0D-01, -4.0D-01, -1.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.339574 3 C s 194 2.738612 8 H s
# 12 -2.122290 1 C py 39 2.013682 2 C s
# 8 -1.819360 1 C py 41 1.779615 2 C py
# 68 -1.559431 3 C s 109 -1.500186 4 Cl s
# 184 -1.396329 7 H s 71 1.386172 3 C pz
#
# Vector 190 Occ=0.000000D+00 E= 3.627196D+00
# MO Center= 3.6D-01, -4.9D-01, -1.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.244710 2 C s 10 -3.838682 1 C s
# 55 -2.186333 2 C dxz 163 1.848196 6 O s
# 42 -1.826532 2 C pz 35 -1.765909 2 C s
# 28 -1.611111 1 C dyz 41 1.612751 2 C py
# 83 -1.422297 3 C dxy 204 1.418718 9 H s
#
# Vector 191 Occ=0.000000D+00 E= 3.642647D+00
# MO Center= 2.7D-01, -6.8D-01, -2.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.588493 2 C s 10 6.329521 1 C s
# 43 -4.651450 2 C s 14 3.570133 1 C s
# 6 -3.410821 1 C s 68 3.239424 3 C s
# 167 -2.793242 6 O s 194 2.749556 8 H s
# 57 -2.704161 2 C dyz 41 -2.422611 2 C py
#
# Vector 192 Occ=0.000000D+00 E= 3.671019D+00
# MO Center= 3.2D-01, -7.3D-01, -5.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.240686 1 C s 55 -2.199033 2 C dxz
# 7 1.661443 1 C px 72 -1.659843 3 C s
# 40 1.647263 2 C px 13 -1.559308 1 C pz
# 29 -1.468102 1 C dzz 42 -1.470760 2 C pz
# 38 -1.203752 2 C pz 37 1.010629 2 C py
#
# Vector 193 Occ=0.000000D+00 E= 3.676003D+00
# MO Center= 1.3D-01, -7.3D-01, -7.4D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.359262 5 O s 43 2.169874 2 C s
# 54 -1.848079 2 C dxy 163 -1.745034 6 O s
# 58 1.710411 2 C dzz 184 1.683949 7 H s
# 24 -1.531692 1 C dxx 26 1.528594 1 C dxz
# 68 -1.363057 3 C s 28 1.192103 1 C dyz
#
# Vector 194 Occ=0.000000D+00 E= 3.685851D+00
# MO Center= 5.1D-01, -3.9D-01, 2.8D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.948964 3 C s 14 2.014339 1 C s
# 57 -1.557006 2 C dyz 72 -1.453742 3 C s
# 224 -1.442027 11 H s 25 1.296208 1 C dxy
# 71 -1.245215 3 C pz 163 1.233756 6 O s
# 184 1.186764 7 H s 10 -1.104403 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.710438D+00
# MO Center= 1.8D-01, -6.2D-01, 7.5D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.213877 10 H s 57 2.143137 2 C dyz
# 43 1.908876 2 C s 194 1.807318 8 H s
# 84 -1.671468 3 C dxz 54 -1.616945 2 C dxy
# 224 -1.518843 11 H s 65 -1.430632 3 C px
# 14 -1.338183 1 C s 28 1.311905 1 C dyz
#
# Vector 196 Occ=0.000000D+00 E= 3.739333D+00
# MO Center= 1.5D-01, -5.4D-01, -4.7D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.718810 9 H s 39 3.667818 2 C s
# 56 -3.680849 2 C dyy 134 -3.633369 5 O s
# 184 2.651678 7 H s 35 -2.462758 2 C s
# 24 -1.984445 1 C dxx 43 1.877760 2 C s
# 40 -1.753314 2 C px 7 -1.551124 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.820640D+00
# MO Center= -1.1D-01, -3.6D-01, -3.0D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.833451 2 C s 58 -1.876425 2 C dzz
# 25 1.384631 1 C dxy 214 1.389616 10 H s
# 83 1.331323 3 C dxy 35 -1.321965 2 C s
# 65 -1.292989 3 C px 40 -1.257200 2 C px
# 224 -1.183231 11 H s 69 -1.173539 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.860608D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.053460 2 C s 14 4.030780 1 C s
# 39 -2.741212 2 C s 10 2.437846 1 C s
# 72 -1.549351 3 C s 109 1.232899 4 Cl s
# 17 1.172061 1 C pz 248 0.901583 13 H py
# 42 0.881037 2 C pz 194 -0.748652 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.883917D+00
# MO Center= -2.1D-01, -3.4D-01, 1.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.208338 3 C s 72 1.903812 3 C s
# 43 -1.877089 2 C s 14 -1.856101 1 C s
# 39 -1.575153 2 C s 54 1.377582 2 C dxy
# 64 -1.291817 3 C s 28 -1.090374 1 C dyz
# 57 1.058104 2 C dyz 204 1.003813 9 H s
#
# Vector 200 Occ=0.000000D+00 E= 3.911437D+00
# MO Center= 1.8D-01, -2.7D-01, 2.5D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.865154 2 C s 39 2.627902 2 C s
# 72 -2.297413 3 C s 68 -1.839340 3 C s
# 14 -1.696047 1 C s 134 -1.628444 5 O s
# 205 -0.968768 9 H s 58 -0.934414 2 C dzz
# 69 0.831552 3 C px 163 0.825443 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.952889D+00
# MO Center= 5.7D-01, -2.4D-01, 9.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.755224 2 C s 14 -2.318531 1 C s
# 72 -2.000227 3 C s 39 1.523411 2 C s
# 69 -1.266788 3 C px 138 -1.130523 5 O s
# 41 -1.075338 2 C py 205 -1.011594 9 H s
# 44 0.910358 2 C px 215 0.859722 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.988030D+00
# MO Center= 7.2D-01, -3.2D-01, -4.7D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.968609 2 C s 72 -2.349990 3 C s
# 39 0.871722 2 C s 163 0.862325 6 O s
# 45 0.819029 2 C py 195 -0.797633 8 H s
# 25 0.778019 1 C dxy 191 -0.755018 7 H py
# 188 0.750773 7 H py 13 -0.711993 1 C pz
#
# Vector 203 Occ=0.000000D+00 E= 4.027897D+00
# MO Center= 6.7D-01, -5.2D-01, -3.1D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.090968 2 C s 72 -1.726431 3 C s
# 204 -1.308608 9 H s 41 -1.227450 2 C py
# 205 -0.972416 9 H s 10 0.935264 1 C s
# 12 0.847492 1 C py 69 -0.819360 3 C px
# 163 -0.816424 6 O s 215 0.796041 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.047714D+00
# MO Center= -1.4D-01, -5.6D-01, 2.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.065184 2 C s 72 -3.372484 3 C s
# 134 -2.442083 5 O s 40 -2.102289 2 C px
# 14 -2.040895 1 C s 10 1.993604 1 C s
# 41 -1.584293 2 C py 39 -1.427175 2 C s
# 135 -1.160373 5 O px 204 -1.152548 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080438D+00
# MO Center= 1.7D-01, -7.6D-01, 3.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.944777 3 C s 43 -2.850932 2 C s
# 39 -1.983687 2 C s 10 1.889241 1 C s
# 42 1.648728 2 C pz 11 -1.420517 1 C px
# 109 -1.157913 4 Cl s 184 1.037737 7 H s
# 163 0.999374 6 O s 224 -0.978857 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.101164D+00
# MO Center= 1.5D-01, -5.3D-01, -2.9D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.680861 1 C s 43 -1.672182 2 C s
# 39 -1.415166 2 C s 68 1.375988 3 C s
# 72 1.273956 3 C s 36 0.936902 2 C px
# 224 -0.919572 11 H s 70 -0.828997 3 C py
# 135 0.791810 5 O px 93 0.784067 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.126569D+00
# MO Center= -4.6D-02, -8.2D-01, -9.6D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.309224 1 C s 10 2.027144 1 C s
# 72 -1.557511 3 C s 184 1.315232 7 H s
# 12 1.142574 1 C py 194 -1.094419 8 H s
# 46 1.045879 2 C pz 68 -0.980703 3 C s
# 204 -0.945041 9 H s 43 -0.890630 2 C s
#
# Vector 208 Occ=0.000000D+00 E= 4.163109D+00
# MO Center= 4.8D-01, -4.1D-01, 3.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.815543 3 C s 39 -2.192651 2 C s
# 71 -1.808645 3 C pz 163 -1.656091 6 O s
# 134 1.510978 5 O s 64 -1.361712 3 C s
# 72 -1.330743 3 C s 93 -1.328827 4 Cl s
# 82 -1.132463 3 C dxx 13 -1.082714 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.194388D+00
# MO Center= 3.9D-01, -5.8D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.460966 1 C s 39 -2.819402 2 C s
# 68 2.272911 3 C s 11 -1.805238 1 C px
# 12 -1.557294 1 C py 72 1.550757 3 C s
# 204 -1.400882 9 H s 163 -1.392124 6 O s
# 35 1.352136 2 C s 6 -1.170695 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201286D+00
# MO Center= -1.6D-01, -7.7D-01, 9.4D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.888891 1 C s 43 -2.079071 2 C s
# 235 1.556278 12 H s 42 -1.430962 2 C pz
# 46 1.111816 2 C pz 41 -1.062623 2 C py
# 234 -1.048976 12 H s 224 1.017762 11 H s
# 136 0.983814 5 O py 212 0.914800 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.229326D+00
# MO Center= 4.6D-01, -1.7D-01, 5.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.459930 3 C s 68 2.334137 3 C s
# 10 -1.913217 1 C s 14 -1.826680 1 C s
# 39 -1.458092 2 C s 109 -1.247097 4 Cl s
# 163 1.120799 6 O s 134 1.011542 5 O s
# 204 -1.008501 9 H s 40 0.993740 2 C px
#
# Vector 212 Occ=0.000000D+00 E= 4.251167D+00
# MO Center= -1.4D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.189592 3 C s 14 2.046570 1 C s
# 163 1.890661 6 O s 245 -1.841981 13 H s
# 12 1.493279 1 C py 109 1.334189 4 Cl s
# 41 -1.203491 2 C py 235 -1.138892 12 H s
# 13 0.972122 1 C pz 177 -0.955361 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.287096D+00
# MO Center= -7.9D-01, -7.5D-01, -3.8D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.796032 2 C s 134 3.301417 5 O s
# 39 -2.599317 2 C s 14 -2.163090 1 C s
# 72 -1.933257 3 C s 40 1.381382 2 C px
# 204 -1.350944 9 H s 235 -1.166012 12 H s
# 41 -1.150747 2 C py 93 -1.104350 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.297226D+00
# MO Center= 1.4D-01, -9.2D-02, -6.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.499548 2 C s 39 4.541143 2 C s
# 41 3.103282 2 C py 35 -2.292658 2 C s
# 72 -2.103871 3 C s 14 -2.036318 1 C s
# 204 1.820179 9 H s 45 1.774309 2 C py
# 68 -1.728738 3 C s 56 -1.675626 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.344029D+00
# MO Center= 1.1D-01, -1.0D+00, -3.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.033099 3 C s 14 -2.252164 1 C s
# 68 1.529921 3 C s 184 1.456931 7 H s
# 42 -1.282374 2 C pz 39 1.164927 2 C s
# 38 1.049837 2 C pz 11 -1.025921 1 C px
# 109 -0.985563 4 Cl s 235 -0.983797 12 H s
#
# Vector 216 Occ=0.000000D+00 E= 4.575587D+00
# MO Center= 1.2D-01, 1.6D+00, 8.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.907696 4 Cl s 92 6.317492 4 Cl s
# 119 -4.447907 4 Cl dxx 124 -4.430038 4 Cl dzz
# 122 -4.395097 4 Cl dyy 109 -3.997259 4 Cl s
# 91 -3.664049 4 Cl s 113 -3.122655 4 Cl dxx
# 116 -3.116915 4 Cl dyy 118 -3.129952 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.606840D+00
# MO Center= 5.2D-01, -3.2D-01, 3.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.507760 4 Cl s 72 -2.902533 3 C s
# 43 -2.091807 2 C s 68 -2.043593 3 C s
# 92 1.673996 4 Cl s 205 1.368018 9 H s
# 124 -1.330896 4 Cl dzz 119 -1.262885 4 Cl dxx
# 215 1.264429 10 H s 41 1.149246 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803509D+00
# MO Center= 6.0D-01, -3.7D-01, 5.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.788655 3 C s 14 -2.357796 1 C s
# 43 -1.592951 2 C s 109 -1.579460 4 Cl s
# 38 -1.514516 2 C pz 42 -1.057182 2 C pz
# 67 -0.940241 3 C pz 215 -0.913032 10 H s
# 6 -0.892771 1 C s 9 -0.859860 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.949782D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.039150 2 C s 72 -3.303132 3 C s
# 39 -1.604846 2 C s 14 -1.577501 1 C s
# 205 -1.426687 9 H s 37 1.214386 2 C py
# 68 1.147516 3 C s 206 -1.098115 9 H s
# 109 1.053253 4 Cl s 10 1.025138 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.035993D+00
# MO Center= 4.9D-01, -2.7D-01, 3.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.097407 2 C s 10 -0.988840 1 C s
# 65 0.881968 3 C px 184 0.814860 7 H s
# 224 0.755403 11 H s 43 -0.668988 2 C s
# 7 -0.654189 1 C px 68 -0.652860 3 C s
# 229 -0.634858 11 H pz 217 0.625742 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089662D+00
# MO Center= 4.7D-01, -9.8D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.139558 2 C s 14 -1.284938 1 C s
# 72 -1.183251 3 C s 134 -0.920207 5 O s
# 161 -0.826000 6 O py 45 0.776222 2 C py
# 162 0.774186 6 O pz 17 -0.759444 1 C pz
# 214 0.722633 10 H s 65 -0.716218 3 C px
#
# Vector 222 Occ=0.000000D+00 E= 5.133216D+00
# MO Center= 5.4D-01, -9.2D-01, -8.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.163417 2 C s 196 1.125676 8 H s
# 72 1.074402 3 C s 10 -1.007661 1 C s
# 15 0.917214 1 C px 16 -0.894115 1 C py
# 44 -0.893974 2 C px 161 0.867137 6 O py
# 14 -0.854576 1 C s 46 -0.850196 2 C pz
#
# Vector 223 Occ=0.000000D+00 E= 5.189144D+00
# MO Center= -1.1D+00, -7.2D-01, -7.2D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.941732 1 C s 68 1.546257 3 C s
# 133 -1.545556 5 O pz 46 1.492029 2 C pz
# 129 1.174483 5 O pz 137 1.164545 5 O pz
# 42 -1.049585 2 C pz 45 0.786133 2 C py
# 10 -0.782121 1 C s 109 -0.768149 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.587549D+00
# MO Center= -1.1D+00, -7.3D-01, 3.6D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.508829 2 C s 131 1.546769 5 O px
# 134 -1.426410 5 O s 35 -1.280865 2 C s
# 53 -1.227658 2 C dxx 72 1.157723 3 C s
# 127 -1.054939 5 O px 36 0.949849 2 C px
# 132 0.903738 5 O py 148 0.834281 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617442D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.036223 1 C s 39 -1.364430 2 C s
# 162 1.265212 6 O pz 161 1.069268 6 O py
# 8 0.912900 1 C py 138 -0.875463 5 O s
# 158 -0.870399 6 O pz 6 -0.800923 1 C s
# 177 0.765650 6 O dxx 57 0.755870 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.991043D+00
# MO Center= -7.5D-01, -9.9D-01, -8.8D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.714362 2 C s 72 -1.993121 3 C s
# 39 -1.567108 2 C s 132 -1.340338 5 O py
# 160 -1.272143 6 O px 41 -1.206398 2 C py
# 234 1.120438 12 H s 204 -1.057865 9 H s
# 151 -1.048369 5 O dyy 244 -0.976483 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.011143D+00
# MO Center= -6.1D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.984899 2 C s 160 -1.467634 6 O px
# 244 -1.352680 13 H s 234 -1.263114 12 H s
# 132 1.191758 5 O py 177 0.991245 6 O dxx
# 56 -0.967623 2 C dyy 156 0.871501 6 O px
# 14 0.766227 1 C s 151 0.766938 5 O dyy
#
# Vector 228 Occ=0.000000D+00 E= 6.918842D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.825474 2 C s 14 -2.009908 1 C s
# 10 -1.314424 1 C s 146 1.296394 5 O dyz
# 172 -1.064744 6 O dxy 72 -0.936202 3 C s
# 173 0.889731 6 O dxz 152 -0.813607 5 O dyz
# 45 0.791181 2 C py 41 0.787135 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.956986D+00
# MO Center= -6.7D-01, -1.2D+00, -9.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.402907 5 O dyz 43 1.199503 2 C s
# 39 1.146410 2 C s 72 -1.109254 3 C s
# 172 1.025871 6 O dxy 152 -0.904261 5 O dyz
# 173 -0.886560 6 O dxz 10 -0.810950 1 C s
# 178 -0.650926 6 O dxy 57 0.573348 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033792D+00
# MO Center= -6.3D-01, -1.2D+00, -9.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.390110 3 C s 144 1.266863 5 O dxz
# 10 -1.221074 1 C s 150 -0.905444 5 O dxz
# 43 -0.654347 2 C s 55 -0.631116 2 C dxz
# 172 -0.589255 6 O dxy 176 0.579737 6 O dzz
# 39 0.569648 2 C s 174 -0.564521 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.055907D+00
# MO Center= -4.7D-01, -1.3D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.127217 1 C s 134 -1.052083 5 O s
# 144 -1.015511 5 O dxz 14 0.971573 1 C s
# 42 -0.804221 2 C pz 150 0.720314 5 O dxz
# 176 0.673967 6 O dzz 174 -0.664751 6 O dyy
# 72 -0.582175 3 C s 6 -0.511700 1 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.127533D+00
# MO Center= -1.1D+00, -9.0D-01, -3.5D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.776604 2 C s 134 1.629931 5 O s
# 143 -1.440714 5 O dxy 43 -1.336353 2 C s
# 234 -1.221247 12 H s 136 1.148173 5 O py
# 149 1.102992 5 O dxy 10 -1.017644 1 C s
# 35 -0.908316 2 C s 54 0.860857 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.173780D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.941538 6 O s 14 -1.633431 1 C s
# 43 1.389463 2 C s 173 1.170034 6 O dxz
# 144 1.123496 5 O dxz 244 -0.996777 13 H s
# 179 -0.898886 6 O dxz 175 -0.892852 6 O dyz
# 164 -0.886607 6 O px 150 -0.872555 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.272126D+00
# MO Center= 1.5D-01, -1.6D+00, -2.0D+00, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.395428 6 O s 43 -1.996670 2 C s
# 175 -1.542059 6 O dyz 181 1.422816 6 O dyz
# 6 -1.297502 1 C s 244 -1.205175 13 H s
# 14 1.150418 1 C s 166 1.108302 6 O pz
# 165 1.073410 6 O py 10 -0.957758 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299439D+00
# MO Center= -1.2D+00, -8.5D-01, -2.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.417534 5 O s 43 -2.179002 2 C s
# 135 1.423264 5 O px 40 1.336378 2 C px
# 234 -1.311359 12 H s 35 -1.234103 2 C s
# 153 -1.111647 5 O dzz 143 1.066687 5 O dxy
# 138 1.028258 5 O s 68 -0.966163 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487880D+00
# MO Center= -1.2D+00, -8.8D-01, -2.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.541069 2 C s 234 -1.771470 12 H s
# 138 -1.753182 5 O s 135 -1.465733 5 O px
# 39 1.397230 2 C s 136 1.329791 5 O py
# 40 -1.121818 2 C px 151 1.101291 5 O dyy
# 145 -1.010037 5 O dyy 14 -1.003981 1 C s
#
# Vector 237 Occ=0.000000D+00 E= 7.496438D+00
# MO Center= -2.2D-02, -1.5D+00, -1.8D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.188351 2 C s 244 1.929881 13 H s
# 164 1.630622 6 O px 72 -1.445366 3 C s
# 14 -1.310766 1 C s 171 1.055656 6 O dxx
# 177 -1.053600 6 O dxx 10 -1.016855 1 C s
# 250 0.957400 13 H px 45 0.930583 2 C py
#
# Vector 238 Occ=0.000000D+00 E= 8.757055D+00
# MO Center= 4.8D-01, 7.0D-02, 1.2D+00, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.099528 3 C s 64 6.009112 3 C s
# 76 -3.133216 3 C dxx 79 -3.126474 3 C dyy
# 81 -3.120834 3 C dzz 82 -2.757072 3 C dxx
# 87 -2.740098 3 C dzz 85 -2.689700 3 C dyy
# 10 -2.052117 1 C s 43 -1.904828 2 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.840497D+00
# MO Center= 3.5D-01, -7.0D-01, -4.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.659257 1 C s 39 -7.501718 2 C s
# 6 3.788727 1 C s 35 -3.455064 2 C s
# 68 2.922554 3 C s 27 -2.360647 1 C dyy
# 18 -2.294371 1 C dxx 21 -2.302645 1 C dyy
# 24 -2.290656 1 C dxx 29 -2.282793 1 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 8.843154D+00
# MO Center= 2.8D-01, -7.5D-01, -4.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.958704 2 C s 10 4.787562 1 C s
# 6 4.215589 1 C s 43 -4.186877 2 C s
# 14 4.133736 1 C s 35 3.993119 2 C s
# 56 -2.578104 2 C dyy 58 -2.451219 2 C dzz
# 47 -2.430981 2 C dxx 52 -2.435775 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434110D+01
# MO Center= 8.0D-02, 1.9D+00, 9.3D-01, r^2= 3.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.353714 4 Cl s 92 4.869099 4 Cl s
# 90 -3.142706 4 Cl s 113 -2.636855 4 Cl dxx
# 116 -2.644211 4 Cl dyy 118 -2.636522 4 Cl dzz
# 119 -2.111256 4 Cl dxx 124 -2.111924 4 Cl dzz
# 122 -2.077957 4 Cl dyy 109 -1.636385 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776723D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.705000 6 O s 163 6.198943 6 O s
# 43 -5.192469 2 C s 14 4.995162 1 C s
# 174 -3.307722 6 O dyy 176 -3.305629 6 O dzz
# 171 -3.287861 6 O dxx 167 -3.118077 6 O s
# 182 -2.720484 6 O dzz 180 -2.706217 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781856D+01
# MO Center= -1.4D+00, -7.7D-01, 9.3D-03, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.626377 5 O s 134 6.567770 5 O s
# 43 5.846930 2 C s 138 -3.904423 5 O s
# 142 -3.304708 5 O dxx 147 -3.314168 5 O dzz
# 145 -3.297284 5 O dyy 14 -3.026138 1 C s
# 148 -2.796479 5 O dxx 153 -2.776079 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602177D+01
# MO Center= 8.2D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.226565 4 Cl px 94 3.201415 4 Cl px
# 100 -2.306092 4 Cl px 103 1.267129 4 Cl px
# 99 -1.161766 4 Cl pz 96 -1.152707 4 Cl pz
# 102 0.830466 4 Cl pz 106 -0.618555 4 Cl px
# 98 0.463362 4 Cl py 95 0.459790 4 Cl py
#
# Vector 245 Occ=0.000000D+00 E= 2.615092D+01
# MO Center= 8.1D-02, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.467228 2 C s 99 -3.263371 4 Cl pz
# 96 -3.241695 4 Cl pz 102 2.354204 4 Cl pz
# 72 -2.030697 3 C s 14 -1.842155 1 C s
# 39 -1.850566 2 C s 105 -1.329381 4 Cl pz
# 97 -1.120409 4 Cl px 94 -1.113039 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717960D+01
# MO Center= 9.0D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.522450 4 Cl py 98 3.512351 4 Cl py
# 101 -2.753041 4 Cl py 104 2.019523 4 Cl py
# 39 1.765813 2 C s 68 1.744497 3 C s
# 93 -1.150068 4 Cl s 70 0.903632 3 C py
# 92 0.783143 4 Cl s 10 -0.710964 1 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.504538D+01
# MO Center= 4.2D-01, -2.4D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.709045 3 C s 64 5.183063 3 C s
# 39 4.368077 2 C s 60 -4.224507 3 C s
# 43 -3.506889 2 C s 14 3.051090 1 C s
# 85 -2.876445 3 C dyy 87 -2.721364 3 C dzz
# 82 -2.706994 3 C dxx 79 -2.611729 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550666D+01
# MO Center= 5.0D-01, -6.4D-01, -6.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.309471 1 C s 39 6.841542 2 C s
# 6 4.680854 1 C s 2 -3.855596 1 C s
# 68 -3.640783 3 C s 14 3.558704 1 C s
# 43 -3.075471 2 C s 24 -2.661522 1 C dxx
# 29 -2.659448 1 C dzz 27 -2.480121 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587776D+01
# MO Center= 1.9D-01, -7.2D-01, -1.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.628897 2 C s 10 -7.099057 1 C s
# 68 -3.853787 3 C s 31 -3.742412 2 C s
# 35 3.755589 2 C s 56 -3.016622 2 C dyy
# 53 -2.884476 2 C dxx 58 -2.829292 2 C dzz
# 2 2.443736 1 C s 50 -2.320093 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731018D+01
# MO Center= 8.6D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.936964 6 O s 159 5.145581 6 O s
# 14 4.820524 1 C s 43 -4.495348 2 C s
# 155 -4.180380 6 O s 167 -3.250518 6 O s
# 154 2.607748 6 O s 180 -2.374443 6 O dyy
# 182 -2.382779 6 O dzz 177 -2.355667 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771759D+01
# MO Center= -1.3D+00, -8.2D-01, -1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.489542 2 C s 134 6.475553 5 O s
# 130 5.107866 5 O s 14 -4.381942 1 C s
# 138 -4.256927 5 O s 126 -4.212523 5 O s
# 125 2.614755 5 O s 148 -2.509128 5 O dxx
# 151 -2.466157 5 O dyy 153 -2.471332 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211142D+02
# MO Center= 8.1D-02, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766594 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201272 4 Cl s
# 92 1.088533 4 Cl s 91 0.776480 4 Cl s
# 113 -0.623594 4 Cl dxx 116 -0.624996 4 Cl dyy
# 118 -0.623518 4 Cl dzz 119 -0.469080 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.04092958 y = 0.10936822 z = 0.04838428
#
# moments of inertia (a.u.)
# ------------------
# 1222.477269109055 -44.511501510715 20.676135378027
# -44.511501510715 722.306255852678 -447.133626027022
# 20.676135378027 -447.133626027022 868.564658077752
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.216629 0.581800 0.581800 -0.946970
# 1 0 1 0 0.137535 -0.299239 -0.299239 0.736014
# 1 0 0 1 0.595739 -0.350883 -0.350883 1.297505
#
# 2 2 0 0 -31.919385 -70.127311 -70.127311 108.335237
# 2 1 1 0 -1.135516 -10.989968 -10.989968 20.844421
# 2 1 0 1 2.899904 5.610824 5.610824 -8.321743
# 2 0 2 0 -36.670722 -192.886792 -192.886792 349.102862
# 2 0 1 1 -3.904649 -114.568861 -114.568861 225.233073
# 2 0 0 2 -34.584842 -164.340578 -164.340578 294.096315
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.251368 -1.243669 -2.185396 -0.000347 -0.000216 0.000289
# 2 C -0.065309 -1.559459 0.360723 0.000337 0.000180 -0.000239
# 3 C 0.883689 0.197782 2.422721 -0.000083 0.000473 -0.000048
# 4 Cl 0.152711 3.502171 1.751869 0.000069 -0.000220 0.000001
# 5 O -2.739791 -1.415449 0.056981 -0.000061 -0.000090 0.000107
# 6 O 0.395776 -3.080612 -3.938698 0.000038 -0.000062 -0.000014
# 7 H 3.281895 -1.527439 -1.974911 0.000026 0.000135 -0.000026
# 8 H 0.948030 0.671926 -2.906455 0.000143 0.000044 0.000014
# 9 H 0.290018 -3.484126 1.023422 -0.000059 -0.000025 -0.000031
# 10 H 2.922083 0.086196 2.635190 -0.000014 -0.000113 0.000046
# 11 H -0.032188 -0.215393 4.209711 -0.000001 -0.000119 0.000011
# 12 H -3.194334 0.341679 -0.125165 0.000010 -0.000021 -0.000068
# 13 H -1.424918 -3.073169 -3.880618 -0.000057 0.000034 -0.000040
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 98.24 |
# ----------------------------------------
# | WALL | 0.12 | 98.19 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 12 -729.30248889 -2.3D-06 0.00029 0.00006 0.00233 0.00819 4683.1
# ok ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52602 -0.00029
# 2 Stretch 1 6 1.41800 0.00006
# 3 Stretch 1 7 1.09065 0.00000
# 4 Stretch 1 8 1.09496 0.00002
# 5 Stretch 2 3 1.51906 0.00001
# 6 Stretch 2 5 1.42641 0.00004
# 7 Stretch 2 9 1.09346 0.00000
# 8 Stretch 3 4 1.82573 -0.00023
# 9 Stretch 3 10 1.08612 -0.00000
# 10 Stretch 3 11 1.08486 0.00003
# 11 Stretch 5 12 0.96526 -0.00002
# 12 Stretch 6 13 0.96397 0.00006
# 13 Bend 1 2 3 114.59716 0.00002
# 14 Bend 1 2 5 110.34537 -0.00000
# 15 Bend 1 2 9 107.85717 -0.00000
# 16 Bend 1 6 13 107.18548 0.00000
# 17 Bend 2 1 6 110.90649 0.00002
# 18 Bend 2 1 7 110.15610 0.00000
# 19 Bend 2 1 8 110.00616 0.00002
# 20 Bend 2 3 4 112.12198 -0.00001
# 21 Bend 2 3 10 111.67882 -0.00003
# 22 Bend 2 3 11 110.79743 -0.00006
# 23 Bend 2 5 12 108.05687 0.00000
# 24 Bend 3 2 5 112.10159 0.00001
# 25 Bend 3 2 9 106.43693 0.00000
# 26 Bend 4 3 10 106.41637 0.00003
# 27 Bend 4 3 11 105.53712 0.00006
# 28 Bend 5 2 9 104.86359 -0.00003
# 29 Bend 6 1 7 106.67869 0.00001
# 30 Bend 6 1 8 111.08922 -0.00000
# 31 Bend 7 1 8 107.90755 -0.00005
# 32 Bend 10 3 11 110.02894 0.00001
# 33 Torsion 1 2 3 4 66.44866 -0.00001
# 34 Torsion 1 2 3 10 -52.88458 -0.00003
# 35 Torsion 1 2 3 11 -175.92535 0.00002
# 36 Torsion 1 2 5 12 -77.84868 0.00001
# 37 Torsion 2 1 6 13 48.66047 0.00002
# 38 Torsion 3 2 1 6 175.40501 0.00000
# 39 Torsion 3 2 1 7 57.53365 -0.00002
# 40 Torsion 3 2 1 8 -61.29679 0.00003
# 41 Torsion 3 2 5 12 51.18092 0.00003
# 42 Torsion 4 3 2 5 -60.32108 -0.00003
# 43 Torsion 4 3 2 9 -174.42942 -0.00000
# 44 Torsion 5 2 1 6 -56.92728 0.00002
# 45 Torsion 5 2 1 7 -174.79864 -0.00000
# 46 Torsion 5 2 1 8 66.37092 0.00005
# 47 Torsion 5 2 3 10 -179.65432 -0.00005
# 48 Torsion 5 2 3 11 57.30491 0.00000
# 49 Torsion 6 1 2 9 57.08278 -0.00001
# 50 Torsion 7 1 2 9 -60.78859 -0.00004
# 51 Torsion 7 1 6 13 168.62818 0.00004
# 52 Torsion 8 1 2 9 -179.61903 0.00001
# 53 Torsion 8 1 6 13 -74.01223 -0.00002
# 54 Torsion 9 2 3 10 66.23734 -0.00002
# 55 Torsion 9 2 3 11 -56.80343 0.00003
# 56 Torsion 9 2 5 12 166.25248 0.00002
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 4682.5
# Time prior to 1st pass: 4682.5
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024810692 -1.04D+03 8.16D-05 6.21D-05 4716.0
# d= 0,ls=0.0,diis 2 -729.3024906290 -9.56D-06 1.31D-05 2.05D-06 4749.5
# d= 0,ls=0.0,diis 3 -729.3024905045 1.24D-07 7.02D-06 3.85D-06 4783.0
#
#
# Total DFT energy = -729.302490504539
# One electron energy = -1616.315887241823
# Coulomb energy = 641.867948397771
# Exchange-Corr. energy = -64.376369135419
# Nuclear repulsion energy = 309.521817474933
#
# Numeric. integr. density = 57.999969778238
#
# Total iterative time = 100.4s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015599D+02
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915290D+01
# MO Center= -1.4D+00, -7.5D-01, 2.8D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037236 5 O s 43 0.034829 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913402D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.038119 2 C s 163 0.034526 6 O s
# 14 0.034338 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025333D+01
# MO Center= 4.4D-01, 5.4D-02, 1.2D+00, r^2= 1.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.549752 3 C s 60 0.440856 3 C s
# 30 0.131335 2 C s 31 0.105304 2 C s
# 68 0.063802 3 C s 64 0.029654 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025281D+01
# MO Center= -8.2D-03, -7.8D-01, 2.5D-01, r^2= 1.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.549852 2 C s 31 0.440569 2 C s
# 59 -0.131385 3 C s 60 -0.105256 3 C s
# 39 0.086342 2 C s 68 -0.026466 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023025D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453001 1 C s
# 10 0.071460 1 C s 6 0.028625 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473977D+00
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.238210D+00
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.182556 4 Cl py 98 0.319777 4 Cl py
# 94 -0.264197 4 Cl px 96 -0.230719 4 Cl pz
# 97 -0.071440 4 Cl px 99 -0.062385 4 Cl pz
# 101 0.050790 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228971D+00
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.897711 4 Cl px 96 0.770479 4 Cl pz
# 95 0.350893 4 Cl py 97 0.242671 4 Cl px
# 99 0.208279 4 Cl pz 98 0.094857 4 Cl py
# 100 0.037932 4 Cl px 102 0.032547 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228536D+00
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.935825 4 Cl pz 94 -0.804315 4 Cl px
# 99 0.252972 4 Cl pz 97 -0.217421 4 Cl px
# 102 0.039503 4 Cl pz 100 -0.033956 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057358D+00
# MO Center= -9.3D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.448364 5 O s 134 0.296455 5 O s
# 159 0.203682 6 O s 35 0.159506 2 C s
# 126 -0.151858 5 O s 163 0.132269 6 O s
# 125 -0.098516 5 O s 6 0.092591 1 C s
# 233 0.079482 12 H s 155 -0.069275 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026204D+00
# MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469246 6 O s 163 0.302111 6 O s
# 130 -0.232917 5 O s 155 -0.157789 6 O s
# 134 -0.155131 5 O s 6 0.124059 1 C s
# 154 -0.102312 6 O s 43 -0.101021 2 C s
# 243 0.083077 13 H s 126 0.078479 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.724104D-01
# MO Center= 1.8D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.556706 4 Cl s 91 -0.311842 4 Cl s
# 64 0.270062 3 C s 93 0.211472 4 Cl s
# 90 -0.172852 4 Cl s 130 -0.101894 5 O s
# 109 0.095367 4 Cl s 60 -0.094812 3 C s
# 35 0.087215 2 C s 89 0.084660 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754495D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.342473 4 Cl s 35 -0.306412 2 C s
# 6 -0.210641 1 C s 91 -0.190551 4 Cl s
# 64 -0.169374 3 C s 43 0.143725 2 C s
# 93 0.143716 4 Cl s 130 0.136102 5 O s
# 159 0.111097 6 O s 31 0.108398 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.935920D-01
# MO Center= 4.4D-01, -2.6D-01, -7.7D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318414 1 C s 64 -0.291848 3 C s
# 92 0.232499 4 Cl s 91 -0.130631 4 Cl s
# 159 -0.127829 6 O s 93 0.121629 4 Cl s
# 68 -0.113196 3 C s 2 -0.110007 1 C s
# 38 -0.109592 2 C pz 60 0.099911 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.280202D-01
# MO Center= -1.6D-01, -5.1D-01, 1.1D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252288 2 C s 64 -0.205786 3 C s
# 43 -0.178525 2 C s 6 -0.168487 1 C s
# 92 0.157633 4 Cl s 131 0.140874 5 O px
# 132 -0.128396 5 O py 234 -0.101792 12 H s
# 93 0.098212 4 Cl s 127 0.095726 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.407950D-01
# MO Center= -2.4D-02, -8.7D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.207088 6 O px 156 0.143215 6 O px
# 43 0.137383 2 C s 164 0.133862 6 O px
# 244 -0.129844 13 H s 132 -0.121057 5 O py
# 8 -0.115490 1 C py 9 -0.112593 1 C pz
# 37 -0.112354 2 C py 67 0.107949 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.106754D-01
# MO Center= -1.5D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.168019 5 O px 36 0.156131 2 C px
# 135 -0.129080 5 O px 132 0.119262 5 O py
# 127 -0.114105 5 O px 234 0.112917 12 H s
# 8 -0.108212 1 C py 32 0.106840 2 C px
# 194 -0.104870 8 H s 204 0.097545 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.019069D-01
# MO Center= 1.5D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.206450 3 C px 214 0.162971 10 H s
# 61 0.146459 3 C px 14 -0.129063 1 C s
# 69 0.126156 3 C px 38 -0.121321 2 C pz
# 134 0.120398 5 O s 213 0.120890 10 H s
# 37 -0.116266 2 C py 132 -0.110192 5 O py
#
# Vector 20 Occ=2.000000D+00 E=-4.628433D-01
# MO Center= 2.2D-01, -3.7D-01, -3.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.151314 4 Cl py 8 0.143265 1 C py
# 160 -0.140018 6 O px 67 0.113854 3 C pz
# 162 -0.108436 6 O pz 7 0.104856 1 C px
# 194 0.102732 8 H s 4 0.099119 1 C py
# 224 0.099475 11 H s 244 0.098882 13 H s
#
# Vector 21 Occ=2.000000D+00 E=-4.593543D-01
# MO Center= 1.5D-01, -4.2D-01, 1.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.156265 3 C pz 224 0.144492 11 H s
# 162 0.128211 6 O pz 7 -0.123074 1 C px
# 65 -0.111567 3 C px 63 0.109042 3 C pz
# 71 0.108950 3 C pz 223 0.108722 11 H s
# 38 -0.106056 2 C pz 166 0.106547 6 O pz
#
# Vector 22 Occ=2.000000D+00 E=-4.357380D-01
# MO Center= 5.4D-01, -1.9D-01, -3.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.224627 4 Cl py 161 0.171115 6 O py
# 7 -0.156203 1 C px 184 -0.147766 7 H s
# 95 -0.146585 4 Cl py 66 -0.134687 3 C py
# 165 0.135054 6 O py 9 -0.133588 1 C pz
# 93 0.126724 4 Cl s 157 0.116144 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042512D-01
# MO Center= -1.7D-01, -1.2D-01, 2.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.270010 4 Cl py 131 0.190390 5 O px
# 95 -0.175320 4 Cl py 135 0.156231 5 O px
# 101 0.130917 4 Cl py 127 0.129458 5 O px
# 107 0.126466 4 Cl py 93 0.116624 4 Cl s
# 161 -0.114676 6 O py 66 -0.105338 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.667528D-01
# MO Center= -3.3D-01, -6.5D-01, -1.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.261441 2 C s 72 -0.203808 3 C s
# 132 0.192626 5 O py 204 0.161857 9 H s
# 37 -0.160110 2 C py 162 -0.156491 6 O pz
# 136 0.155222 5 O py 134 -0.151361 5 O s
# 166 -0.138952 6 O pz 128 0.135358 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.542928D-01
# MO Center= -1.2D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.186299 6 O px 163 -0.186307 6 O s
# 133 0.176291 5 O pz 162 0.162937 6 O pz
# 137 0.160236 5 O pz 164 -0.142686 6 O px
# 166 0.140082 6 O pz 159 -0.132399 6 O s
# 156 -0.131041 6 O px 161 0.126649 6 O py
#
# Vector 26 Occ=2.000000D+00 E=-3.282129D-01
# MO Center= -4.0D-02, 1.2D+00, 7.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.409904 2 C s 105 0.406666 4 Cl pz
# 108 0.282769 4 Cl pz 96 -0.253186 4 Cl pz
# 103 0.230242 4 Cl px 102 0.191679 4 Cl pz
# 72 -0.181334 3 C s 106 0.162161 4 Cl px
# 104 0.157459 4 Cl py 14 -0.146640 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.213171D-01
# MO Center= 1.1D-01, 1.3D+00, 6.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.421201 4 Cl px 106 0.291573 4 Cl px
# 105 -0.283530 4 Cl pz 94 -0.261568 4 Cl px
# 100 0.198358 4 Cl px 108 -0.198174 4 Cl pz
# 96 0.176584 4 Cl pz 102 -0.134148 4 Cl pz
# 196 0.113792 8 H s 224 0.101643 11 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.146569D-01
# MO Center= -5.0D-01, -4.7D-01, -2.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.304020 5 O pz 137 0.293792 5 O pz
# 129 0.210364 5 O pz 72 0.202755 3 C s
# 103 -0.199452 4 Cl px 43 -0.170290 2 C s
# 161 -0.159970 6 O py 106 -0.140696 4 Cl px
# 165 -0.138553 6 O py 94 0.123287 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.804243D-01
# MO Center= 5.8D-02, -9.5D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.281770 2 C s 162 0.249864 6 O pz
# 166 0.245215 6 O pz 161 -0.223245 6 O py
# 165 -0.208907 6 O py 14 -0.207212 1 C s
# 158 0.173040 6 O pz 105 0.158550 4 Cl pz
# 157 -0.153800 6 O py 137 -0.144260 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.871526D-02
# MO Center= 2.4D-01, 6.8D-01, 9.9D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.800804 3 C s 109 -2.208554 4 Cl s
# 43 -1.199356 2 C s 74 1.102585 3 C py
# 111 0.879349 4 Cl py 216 -0.783302 10 H s
# 196 0.600717 8 H s 68 0.562666 3 C s
# 45 -0.535253 2 C py 226 -0.496151 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.578564D-02
# MO Center= 2.8D-01, -1.9D-01, 7.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.334117 1 C s 72 3.120486 3 C s
# 43 -1.484192 2 C s 226 -1.197215 11 H s
# 206 -0.939707 9 H s 216 -0.926635 10 H s
# 45 -0.777406 2 C py 196 -0.708063 8 H s
# 186 -0.539077 7 H s 236 -0.495692 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.214290D-03
# MO Center= -4.2D-01, -4.0D-02, -5.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.592691 10 H s 72 1.245578 3 C s
# 109 -1.095498 4 Cl s 73 -1.040648 3 C px
# 246 -1.010297 13 H s 46 -0.935109 2 C pz
# 236 -0.868391 12 H s 111 0.625936 4 Cl py
# 196 -0.599748 8 H s 186 0.586521 7 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.145847D-02
# MO Center= 5.0D-01, -4.9D-01, 4.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.923207 1 C s 226 2.623743 11 H s
# 43 -2.468424 2 C s 186 -1.881897 7 H s
# 72 -1.357452 3 C s 73 1.131733 3 C px
# 45 -0.980270 2 C py 216 -0.922606 10 H s
# 206 -0.895550 9 H s 236 0.785675 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.337150D-02
# MO Center= 3.7D-01, -1.3D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.945434 9 H s 45 2.337565 2 C py
# 43 -1.946267 2 C s 216 -1.253493 10 H s
# 196 -0.949529 8 H s 186 -0.875277 7 H s
# 205 0.767960 9 H s 73 0.656973 3 C px
# 236 -0.633595 12 H s 44 -0.575233 2 C px
#
# Vector 35 Occ=0.000000D+00 E= 3.521078D-02
# MO Center= 2.4D-01, 5.3D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.476968 1 C s 43 -7.966714 2 C s
# 196 -4.093724 8 H s 226 -3.399295 11 H s
# 216 2.952213 10 H s 45 -1.949347 2 C py
# 72 1.936150 3 C s 73 -1.821725 3 C px
# 236 1.615450 12 H s 15 -1.376098 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.777984D-02
# MO Center= 6.6D-01, -3.4D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.310878 2 C s 72 -11.635053 3 C s
# 216 3.262246 10 H s 186 -2.900832 7 H s
# 75 2.638860 3 C pz 45 2.188300 2 C py
# 246 1.714931 13 H s 15 1.595392 1 C px
# 109 1.341478 4 Cl s 236 -1.260209 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.781199D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.993657 9 H s 186 3.897152 7 H s
# 43 3.462359 2 C s 196 -3.410389 8 H s
# 226 3.236374 11 H s 45 -2.754413 2 C py
# 14 -2.451865 1 C s 75 -1.573331 3 C pz
# 16 1.411611 1 C py 17 -1.384523 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.346536D-02
# MO Center= 5.1D-01, -3.1D-01, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.108345 3 C s 43 -8.774468 2 C s
# 44 -2.740911 2 C px 75 -2.504201 3 C pz
# 186 -2.383381 7 H s 15 2.056244 1 C px
# 45 -1.873203 2 C py 109 -1.818589 4 Cl s
# 196 1.721188 8 H s 73 -1.479263 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.095780D-02
# MO Center= 2.1D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.726668 3 C s 109 -4.453674 4 Cl s
# 43 -2.906594 2 C s 111 2.415617 4 Cl py
# 74 2.264733 3 C py 73 -1.453832 3 C px
# 226 -1.421210 11 H s 44 1.313066 2 C px
# 196 -1.301980 8 H s 206 1.234686 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.057076D-02
# MO Center= 2.5D-01, -3.4D-01, 2.7D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.756215 2 C s 14 -8.855179 1 C s
# 72 -7.079149 3 C s 45 5.215611 2 C py
# 206 3.574833 9 H s 75 2.654818 3 C pz
# 17 -2.613317 1 C pz 138 -2.591292 5 O s
# 73 2.218648 3 C px 15 2.074396 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.042481D-02
# MO Center= -1.1D-01, 3.3D-01, -1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.878883 1 C s 43 -4.761682 2 C s
# 15 -3.618864 1 C px 17 3.410205 1 C pz
# 46 2.483259 2 C pz 167 -2.370664 6 O s
# 72 -2.013158 3 C s 206 -1.945105 9 H s
# 75 1.661253 3 C pz 138 -1.645555 5 O s
#
# Vector 42 Occ=0.000000D+00 E= 9.551118D-02
# MO Center= -1.4D-01, -4.5D-01, -8.6D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.695231 2 C s 14 -8.967843 1 C s
# 72 -8.094490 3 C s 75 4.279513 3 C pz
# 16 2.885016 1 C py 167 2.413958 6 O s
# 186 2.395185 7 H s 216 -2.342650 10 H s
# 246 2.067338 13 H s 44 2.036281 2 C px
#
# Vector 43 Occ=0.000000D+00 E= 1.001812D-01
# MO Center= 2.8D-01, -3.2D-01, 5.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.341718 7 H s 206 -4.355250 9 H s
# 14 4.257866 1 C s 43 3.760139 2 C s
# 216 -3.029503 10 H s 72 -2.602535 3 C s
# 109 2.532906 4 Cl s 75 2.508311 3 C pz
# 15 -2.261809 1 C px 17 2.220771 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089604D-01
# MO Center= 9.1D-01, -2.5D-01, 7.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.802081 3 C s 43 4.790794 2 C s
# 206 -3.373046 9 H s 45 -3.139338 2 C py
# 186 -2.939568 7 H s 15 2.705395 1 C px
# 14 -2.275261 1 C s 226 -2.149527 11 H s
# 216 -2.046535 10 H s 73 1.572336 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.121460D-01
# MO Center= -6.9D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -8.319150 3 C s 43 7.675780 2 C s
# 44 2.880664 2 C px 236 2.703790 12 H s
# 14 -2.566361 1 C s 110 1.811792 4 Cl px
# 206 -1.654310 9 H s 112 1.635770 4 Cl pz
# 109 1.288916 4 Cl s 73 -0.831915 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164274D-01
# MO Center= 7.5D-01, 1.5D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.501606 3 C s 43 -6.790357 2 C s
# 16 -3.545955 1 C py 14 3.506786 1 C s
# 216 -3.022490 10 H s 196 2.931493 8 H s
# 109 -2.753073 4 Cl s 186 -2.688857 7 H s
# 236 1.806848 12 H s 206 -1.669144 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.197512D-01
# MO Center= 2.7D-02, -1.1D+00, -9.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.921840 2 C s 72 -17.786450 3 C s
# 46 9.656614 2 C pz 45 7.205681 2 C py
# 74 5.493218 3 C py 73 5.100587 3 C px
# 216 -3.850924 10 H s 14 -3.559449 1 C s
# 186 2.490605 7 H s 109 -2.426053 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 1.261575D-01
# MO Center= 1.1D+00, -4.0D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.115826 3 C s 73 -5.471873 3 C px
# 226 -5.438706 11 H s 14 -5.154901 1 C s
# 216 4.928876 10 H s 45 -4.392890 2 C py
# 186 4.290071 7 H s 206 -3.910411 9 H s
# 43 3.197686 2 C s 44 2.971544 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.281852D-01
# MO Center= 1.3D-01, 1.4D-01, 2.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 -4.614407 8 H s 206 4.484765 9 H s
# 45 4.256960 2 C py 46 -4.178138 2 C pz
# 226 -3.780215 11 H s 73 -3.495325 3 C px
# 109 3.468556 4 Cl s 74 -3.410689 3 C py
# 43 3.143874 2 C s 17 -3.011042 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.382034D-01
# MO Center= 2.7D-02, 5.4D-01, -8.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.508381 1 C s 43 -22.733347 2 C s
# 46 9.636394 2 C pz 196 -8.528679 8 H s
# 15 -5.259113 1 C px 45 -3.541201 2 C py
# 74 3.167672 3 C py 167 -3.074039 6 O s
# 236 2.294125 12 H s 17 2.211112 1 C pz
#
# Vector 51 Occ=0.000000D+00 E= 1.440617D-01
# MO Center= 3.9D-01, -7.6D-01, 8.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.439007 2 C s 72 -31.756160 3 C s
# 206 -7.552949 9 H s 109 7.392907 4 Cl s
# 14 -5.095131 1 C s 226 4.802988 11 H s
# 44 4.358340 2 C px 196 -3.656682 8 H s
# 46 3.468838 2 C pz 17 -3.070789 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.498688D-01
# MO Center= 8.2D-01, -6.4D-01, 3.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.367569 3 C s 14 -16.340511 1 C s
# 45 -7.692160 2 C py 186 7.626755 7 H s
# 43 -7.069831 2 C s 46 -6.900742 2 C pz
# 75 -6.910129 3 C pz 17 -5.997514 1 C pz
# 216 -5.900093 10 H s 226 5.915014 11 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.651752D-01
# MO Center= 1.2D-01, -3.7D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.599953 2 C s 14 18.457370 1 C s
# 72 -8.308459 3 C s 46 7.530939 2 C pz
# 109 7.363376 4 Cl s 17 5.271170 1 C pz
# 138 4.192501 5 O s 45 -3.951582 2 C py
# 75 3.366228 3 C pz 226 -2.824873 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.743502D-01
# MO Center= 3.2D-01, -9.7D-02, 1.9D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.363021 2 C s 14 -20.851272 1 C s
# 72 -11.936596 3 C s 44 6.389007 2 C px
# 75 5.711758 3 C pz 74 5.584034 3 C py
# 17 -4.902729 1 C pz 109 -4.793055 4 Cl s
# 196 -4.759292 8 H s 10 -3.511690 1 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.771022D-01
# MO Center= 4.8D-01, -2.0D-01, 3.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.711448 2 C s 109 -14.766511 4 Cl s
# 14 -13.059602 1 C s 74 7.859796 3 C py
# 44 7.032865 2 C px 72 6.105480 3 C s
# 17 -5.088089 1 C pz 196 -4.747256 8 H s
# 111 4.523611 4 Cl py 73 -4.278435 3 C px
#
# Vector 56 Occ=0.000000D+00 E= 1.842426D-01
# MO Center= 2.5D-02, -9.5D-01, -8.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.612626 2 C s 14 -17.994962 1 C s
# 72 -13.073461 3 C s 45 8.239513 2 C py
# 15 5.243972 1 C px 186 -5.051029 7 H s
# 17 -4.248883 1 C pz 206 3.626336 9 H s
# 196 3.537192 8 H s 16 -2.599076 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.014578D-01
# MO Center= -1.5D-01, -4.4D-01, -3.3D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.216054 2 C s 72 -16.886013 3 C s
# 46 4.841872 2 C pz 73 4.642122 3 C px
# 14 -4.327894 1 C s 75 4.146324 3 C pz
# 45 3.776944 2 C py 216 -3.291977 10 H s
# 74 3.154834 3 C py 196 3.009853 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.176123D-01
# MO Center= 1.9D-01, -4.5D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.108609 2 C s 72 -20.375311 3 C s
# 74 7.454853 3 C py 45 6.827066 2 C py
# 109 -6.657499 4 Cl s 14 -4.961756 1 C s
# 75 4.797655 3 C pz 46 4.366270 2 C pz
# 44 3.926866 2 C px 10 3.358108 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.239716D-01
# MO Center= -3.7D-01, -2.2D-01, -2.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -26.611073 2 C s 14 24.881620 1 C s
# 72 16.690139 3 C s 109 -7.555879 4 Cl s
# 46 6.327840 2 C pz 39 5.231806 2 C s
# 17 4.856734 1 C pz 45 -4.099672 2 C py
# 15 -3.947334 1 C px 235 3.401705 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.291062D-01
# MO Center= -2.3D-01, -7.4D-01, -6.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.350948 1 C s 43 -17.219410 2 C s
# 46 7.618554 2 C pz 72 -6.465599 3 C s
# 17 5.351790 1 C pz 109 -3.373908 4 Cl s
# 45 3.150093 2 C py 39 -2.672278 2 C s
# 75 2.573707 3 C pz 205 2.469980 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.382794D-01
# MO Center= 5.0D-02, -7.5D-01, -7.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.084749 3 C s 43 15.566991 2 C s
# 14 -9.607861 1 C s 10 -5.778485 1 C s
# 46 5.665033 2 C pz 73 5.495096 3 C px
# 226 4.599479 11 H s 39 4.300550 2 C s
# 109 3.222742 4 Cl s 74 3.087406 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.491355D-01
# MO Center= 2.2D-01, -2.7D-01, 1.8D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.825573 1 C s 43 -23.850921 2 C s
# 72 9.243583 3 C s 68 6.195525 3 C s
# 45 -5.522407 2 C py 39 -4.352213 2 C s
# 17 4.197748 1 C pz 15 -3.816359 1 C px
# 109 3.302674 4 Cl s 46 3.007029 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.555880D-01
# MO Center= -2.0D-01, -7.2D-01, -6.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.958729 3 C s 43 -18.019147 2 C s
# 109 -7.041795 4 Cl s 75 -5.642545 3 C pz
# 45 -4.931969 2 C py 44 -3.360552 2 C px
# 215 -2.270449 10 H s 138 2.094295 5 O s
# 39 -2.082592 2 C s 140 2.022751 5 O py
#
# Vector 64 Occ=0.000000D+00 E= 2.682302D-01
# MO Center= 2.9D-02, -9.3D-01, 4.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 24.393958 3 C s 14 -16.659460 1 C s
# 109 -7.751686 4 Cl s 46 -6.956930 2 C pz
# 206 6.989539 9 H s 45 6.442709 2 C py
# 43 -4.879400 2 C s 205 4.289045 9 H s
# 216 -4.051093 10 H s 75 -3.932487 3 C pz
#
# Vector 65 Occ=0.000000D+00 E= 2.695357D-01
# MO Center= -1.0D-02, -2.9D-01, -8.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 28.883156 3 C s 14 -25.111411 1 C s
# 109 -8.798801 4 Cl s 46 -6.593509 2 C pz
# 75 -5.254879 3 C pz 17 -5.214879 1 C pz
# 195 4.354395 8 H s 215 -2.986449 10 H s
# 196 2.944430 8 H s 10 -2.727318 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.914857D-01
# MO Center= 1.9D-01, -7.8D-01, -8.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 35.721532 3 C s 43 -24.985986 2 C s
# 109 -13.668905 4 Cl s 45 -5.827156 2 C py
# 15 -5.067958 1 C px 73 -4.771709 3 C px
# 75 -4.472540 3 C pz 225 -3.660602 11 H s
# 186 3.623266 7 H s 74 3.531928 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014326D-01
# MO Center= 2.6D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.827253 2 C s 14 -12.734162 1 C s
# 72 -8.492345 3 C s 17 -7.642005 1 C pz
# 44 6.776268 2 C px 74 5.260475 3 C py
# 196 -5.224312 8 H s 186 4.747439 7 H s
# 46 4.216207 2 C pz 15 -3.805721 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154718D-01
# MO Center= 2.0D-02, -7.4D-01, -3.2D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.697557 3 C s 109 -11.183916 4 Cl s
# 43 10.567784 2 C s 45 6.284049 2 C py
# 14 -5.531331 1 C s 46 -5.256675 2 C pz
# 206 4.298839 9 H s 215 -3.662304 10 H s
# 44 3.592559 2 C px 185 -3.393701 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.470573D-01
# MO Center= -3.6D-01, -1.7D+00, -3.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -21.824965 2 C s 14 21.407591 1 C s
# 45 8.973593 2 C py 46 7.999400 2 C pz
# 206 7.349874 9 H s 72 -4.969268 3 C s
# 140 -4.712042 5 O py 235 4.487216 12 H s
# 205 4.314928 9 H s 186 -3.654634 7 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.481559D-01
# MO Center= -2.9D-01, -8.2D-01, 3.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.845675 2 C s 138 -8.892271 5 O s
# 186 -6.633466 7 H s 45 5.897691 2 C py
# 14 5.784513 1 C s 15 5.165101 1 C px
# 16 -4.979245 1 C py 109 -4.948915 4 Cl s
# 39 3.913773 2 C s 44 -3.534984 2 C px
#
# Vector 71 Occ=0.000000D+00 E= 3.537207D-01
# MO Center= -4.7D-01, -9.4D-01, -1.1D+00, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.185262 2 C s 72 -12.504500 3 C s
# 167 12.375710 6 O s 14 -7.120679 1 C s
# 245 -6.707433 13 H s 138 5.991430 5 O s
# 46 5.477791 2 C pz 15 4.304733 1 C px
# 235 -4.070591 12 H s 45 3.896103 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 3.729090D-01
# MO Center= -1.1D-01, -3.6D-01, -2.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.910404 2 C s 14 -20.695610 1 C s
# 138 -12.029771 5 O s 45 8.822953 2 C py
# 167 6.679281 6 O s 109 -5.268055 4 Cl s
# 206 4.964018 9 H s 46 -4.426978 2 C pz
# 73 -4.434561 3 C px 72 -4.246064 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 3.819514D-01
# MO Center= 1.7D-01, 1.1D+00, 5.3D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.438303 3 C s 39 -9.138222 2 C s
# 14 -6.773584 1 C s 46 -4.582617 2 C pz
# 44 -2.929410 2 C px 35 2.695944 2 C s
# 196 2.493690 8 H s 74 -2.301591 3 C py
# 43 2.187940 2 C s 109 -2.099154 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.969831D-01
# MO Center= 4.6D-02, 4.5D-01, -2.0D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.246532 1 C s 138 -6.018631 5 O s
# 39 5.276754 2 C s 72 5.013401 3 C s
# 109 -4.381728 4 Cl s 196 -3.730314 8 H s
# 15 -3.361283 1 C px 68 -3.043799 3 C s
# 46 2.868957 2 C pz 195 -2.533647 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081343D-01
# MO Center= 1.2D-01, 7.0D-01, 4.5D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.861966 1 C s 43 -10.417490 2 C s
# 45 -8.580005 2 C py 196 -5.711494 8 H s
# 73 -5.165838 3 C px 206 -4.844644 9 H s
# 39 4.732599 2 C s 15 -4.597169 1 C px
# 16 4.137354 1 C py 10 4.028793 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 4.255817D-01
# MO Center= 1.0D-01, 5.8D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.025584 2 C s 109 -7.641642 4 Cl s
# 14 -6.084019 1 C s 72 5.366686 3 C s
# 68 4.613775 3 C s 138 -3.749702 5 O s
# 45 3.443353 2 C py 74 3.289582 3 C py
# 215 -2.878229 10 H s 206 2.221556 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.378362D-01
# MO Center= 1.7D-01, 5.6D-01, 5.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.066340 2 C s 68 -6.518959 3 C s
# 43 -5.751292 2 C s 72 5.104359 3 C s
# 10 -4.286337 1 C s 46 -3.115599 2 C pz
# 14 -3.027320 1 C s 75 -3.014270 3 C pz
# 235 -2.809997 12 H s 138 2.451396 5 O s
#
# Vector 78 Occ=0.000000D+00 E= 4.532775D-01
# MO Center= 1.8D-01, 1.0D+00, 7.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.273648 1 C s 72 -10.790804 3 C s
# 43 -8.984544 2 C s 109 8.124068 4 Cl s
# 68 -5.014849 3 C s 45 -3.083355 2 C py
# 10 2.855112 1 C s 167 -2.754602 6 O s
# 138 2.679567 5 O s 46 2.355251 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.634089D-01
# MO Center= -1.6D-01, 8.3D-01, -1.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.119419 3 C s 68 5.981830 3 C s
# 43 -5.315003 2 C s 39 -4.203862 2 C s
# 138 3.766736 5 O s 235 -3.495524 12 H s
# 109 -2.431381 4 Cl s 64 -1.615607 3 C s
# 185 1.622248 7 H s 108 -1.578720 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.657869D-01
# MO Center= -1.3D-01, 1.2D+00, 8.8D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.150374 2 C s 72 -8.223347 3 C s
# 68 -3.467326 3 C s 14 -3.307548 1 C s
# 75 3.084024 3 C pz 39 -2.946910 2 C s
# 226 -2.626581 11 H s 216 2.537226 10 H s
# 73 -2.483087 3 C px 10 2.293748 1 C s
#
# Vector 81 Occ=0.000000D+00 E= 4.746863D-01
# MO Center= 2.8D-01, -5.0D-01, -2.2D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.242874 1 C s 43 -13.255155 2 C s
# 10 12.412018 1 C s 167 -7.884654 6 O s
# 39 -5.717896 2 C s 196 -4.404803 8 H s
# 68 -4.205349 3 C s 6 -3.699735 1 C s
# 45 -3.135301 2 C py 195 -2.995709 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.961134D-01
# MO Center= 5.0D-01, 5.7D-01, 4.4D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.019094 2 C s 72 -12.056369 3 C s
# 14 -11.502084 1 C s 68 -6.335546 3 C s
# 109 4.573275 4 Cl s 10 -3.975516 1 C s
# 17 -3.869149 1 C pz 45 3.516360 2 C py
# 226 3.527218 11 H s 225 3.292680 11 H s
#
# Vector 83 Occ=0.000000D+00 E= 5.090068D-01
# MO Center= 4.5D-01, -3.8D-01, 3.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.863448 3 C s 43 -19.303631 2 C s
# 39 5.312841 2 C s 45 -4.703967 2 C py
# 68 -4.656321 3 C s 14 3.465233 1 C s
# 46 -2.885780 2 C pz 42 2.761771 2 C pz
# 109 -2.360692 4 Cl s 11 -2.272360 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.220718D-01
# MO Center= 6.1D-01, -1.6D-01, 3.6D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 36.075594 2 C s 14 -17.419845 1 C s
# 72 -14.203400 3 C s 10 -12.276503 1 C s
# 68 -6.235892 3 C s 45 5.483508 2 C py
# 39 4.556372 2 C s 74 3.619735 3 C py
# 138 -3.610241 5 O s 167 3.544235 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.259539D-01
# MO Center= -6.3D-03, -3.1D-01, 4.4D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.405290 1 C s 43 -6.075526 2 C s
# 72 5.952374 3 C s 235 4.134681 12 H s
# 14 3.780055 1 C s 138 -3.775675 5 O s
# 225 3.099261 11 H s 45 -2.564129 2 C py
# 39 -2.339803 2 C s 109 -2.263024 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.388100D-01
# MO Center= 3.5D-01, -3.5D-01, -1.4D-01, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.173025 1 C s 93 4.107253 4 Cl s
# 68 3.933419 3 C s 245 -3.700287 13 H s
# 39 3.296913 2 C s 216 2.956856 10 H s
# 72 -2.938217 3 C s 10 -2.421469 1 C s
# 43 -2.187711 2 C s 185 1.800396 7 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.473886D-01
# MO Center= 2.6D-01, -2.9D-01, -9.3D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.022437 2 C s 72 -11.969476 3 C s
# 14 -10.874613 1 C s 39 7.977156 2 C s
# 45 5.624456 2 C py 109 -3.881944 4 Cl s
# 68 -3.607096 3 C s 138 -2.759034 5 O s
# 185 -2.760338 7 H s 15 2.729494 1 C px
#
# Vector 88 Occ=0.000000D+00 E= 5.551334D-01
# MO Center= 9.5D-02, -3.9D-01, 1.9D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.182061 2 C s 14 -10.201499 1 C s
# 39 -7.563393 2 C s 109 -7.348992 4 Cl s
# 10 6.648387 1 C s 45 4.595057 2 C py
# 138 -4.377812 5 O s 42 3.495942 2 C pz
# 235 3.041337 12 H s 46 -2.929601 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.765152D-01
# MO Center= 6.1D-02, 2.9D-02, 4.4D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.085825 3 C s 68 10.687763 3 C s
# 109 -8.233445 4 Cl s 43 -7.956702 2 C s
# 10 -7.225586 1 C s 225 -4.541259 11 H s
# 215 -4.262407 10 H s 45 -3.975504 2 C py
# 235 3.846383 12 H s 93 -3.640811 4 Cl s
#
# Vector 90 Occ=0.000000D+00 E= 5.816855D-01
# MO Center= 5.4D-01, -3.7D-01, -5.7D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.971325 2 C s 39 -7.351172 2 C s
# 14 -7.039342 1 C s 72 -6.340798 3 C s
# 13 4.479154 1 C pz 45 3.165210 2 C py
# 15 3.129067 1 C px 195 2.888780 8 H s
# 40 -2.759191 2 C px 93 2.687721 4 Cl s
#
# Vector 91 Occ=0.000000D+00 E= 5.923270D-01
# MO Center= -1.6D-02, -3.5D-01, 5.7D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.726903 3 C s 43 8.962075 2 C s
# 68 8.525769 3 C s 14 -8.109727 1 C s
# 45 7.957127 2 C py 39 -7.470255 2 C s
# 93 -5.429918 4 Cl s 215 -4.827405 10 H s
# 46 -4.745510 2 C pz 138 -4.055336 5 O s
#
# Vector 92 Occ=0.000000D+00 E= 6.030211D-01
# MO Center= 5.6D-01, -5.9D-01, 5.6D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.254608 1 C s 10 12.014583 1 C s
# 43 -7.185186 2 C s 39 -4.104038 2 C s
# 185 -3.967612 7 H s 225 -3.614456 11 H s
# 138 -3.344670 5 O s 245 -3.177501 13 H s
# 72 2.948442 3 C s 6 -2.829894 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.181587D-01
# MO Center= 3.8D-02, -3.7D-01, 1.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.860366 2 C s 14 -11.014266 1 C s
# 72 -11.041410 3 C s 39 10.407888 2 C s
# 205 -6.095378 9 H s 93 -4.192047 4 Cl s
# 10 -3.969474 1 C s 206 -3.828327 9 H s
# 109 3.667145 4 Cl s 235 -3.304011 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.272205D-01
# MO Center= 3.4D-01, -1.0D-01, -1.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.794869 1 C s 43 -9.246871 2 C s
# 68 6.680461 3 C s 46 6.081149 2 C pz
# 72 -5.470476 3 C s 93 5.173695 4 Cl s
# 17 4.069439 1 C pz 42 -3.572439 2 C pz
# 109 -3.376849 4 Cl s 75 3.252588 3 C pz
#
# Vector 95 Occ=0.000000D+00 E= 6.446159D-01
# MO Center= 3.1D-01, -5.6D-01, -3.8D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.108511 3 C s 43 18.981095 2 C s
# 109 6.339405 4 Cl s 14 -4.082462 1 C s
# 75 3.745066 3 C pz 215 3.560060 10 H s
# 44 3.386894 2 C px 138 -3.244941 5 O s
# 11 -2.965182 1 C px 68 -2.793685 3 C s
#
# Vector 96 Occ=0.000000D+00 E= 6.514609D-01
# MO Center= 2.2D-01, 5.1D-02, -1.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.817027 1 C s 39 5.854683 2 C s
# 72 5.587009 3 C s 10 4.519151 1 C s
# 167 -4.532091 6 O s 195 -4.203116 8 H s
# 109 -3.898129 4 Cl s 205 -2.711795 9 H s
# 93 2.645329 4 Cl s 13 -2.171871 1 C pz
#
# Vector 97 Occ=0.000000D+00 E= 6.746360D-01
# MO Center= 1.8D-01, -7.3D-02, 8.2D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.505673 1 C s 39 14.193474 2 C s
# 43 -13.737082 2 C s 72 -10.122001 3 C s
# 109 8.514383 4 Cl s 93 -4.577220 4 Cl s
# 17 4.329564 1 C pz 74 -3.981736 3 C py
# 44 -3.687264 2 C px 35 -3.336886 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.904787D-01
# MO Center= 5.1D-02, -5.6D-01, -4.0D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.833005 1 C s 167 -9.244916 6 O s
# 68 7.060678 3 C s 138 -6.637915 5 O s
# 43 5.640326 2 C s 6 -4.039759 1 C s
# 40 -3.894315 2 C px 245 3.723425 13 H s
# 72 3.297912 3 C s 45 -3.085034 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.040213D-01
# MO Center= 9.5D-03, -3.6D-01, 6.2D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.926073 3 C s 43 -17.319370 2 C s
# 39 16.478411 2 C s 68 -9.220587 3 C s
# 138 -4.886738 5 O s 109 -4.662890 4 Cl s
# 46 -4.565128 2 C pz 35 -4.418341 2 C s
# 14 -4.243329 1 C s 75 -3.903680 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.275297D-01
# MO Center= -6.2D-02, -7.0D-01, -6.3D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.188095 2 C s 14 -7.634268 1 C s
# 10 6.225039 1 C s 72 -5.163146 3 C s
# 39 -3.058065 2 C s 45 2.725132 2 C py
# 17 -2.599489 1 C pz 46 -2.262669 2 C pz
# 235 -2.241411 12 H s 163 -2.188355 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.471496D-01
# MO Center= -7.7D-04, 8.7D-02, 6.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.551961 2 C s 43 -6.811528 2 C s
# 138 -6.791217 5 O s 14 6.517911 1 C s
# 72 4.278457 3 C s 10 4.250349 1 C s
# 167 -4.005355 6 O s 235 2.966853 12 H s
# 68 2.858379 3 C s 69 -2.430005 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.156884D-01
# MO Center= -3.5D-01, -1.1D-01, 1.9D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.887308 1 C s 39 -9.881554 2 C s
# 68 5.560650 3 C s 14 5.463402 1 C s
# 72 -4.621501 3 C s 43 -4.371578 2 C s
# 6 -2.860452 1 C s 167 -2.659591 6 O s
# 93 -2.208670 4 Cl s 109 2.101304 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.389293D-01
# MO Center= -2.6D-02, 3.6D-01, 4.1D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.122223 3 C s 43 6.800770 2 C s
# 93 -6.679087 4 Cl s 138 -4.429144 5 O s
# 45 3.859103 2 C py 68 3.328615 3 C s
# 41 2.895703 2 C py 92 2.595399 4 Cl s
# 167 2.473358 6 O s 40 -2.341179 2 C px
#
# Vector 104 Occ=0.000000D+00 E= 8.518141D-01
# MO Center= 3.0D-01, -2.3D-01, -2.2D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.356482 2 C s 10 -10.495556 1 C s
# 93 -5.753480 4 Cl s 72 -3.874947 3 C s
# 35 -3.280216 2 C s 68 3.039637 3 C s
# 6 2.567216 1 C s 13 -2.468454 1 C pz
# 43 2.367284 2 C s 92 2.151059 4 Cl s
#
# Vector 105 Occ=0.000000D+00 E= 8.582536D-01
# MO Center= -3.7D-02, 1.3D-01, 2.7D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.450642 3 C s 39 -7.830063 2 C s
# 14 4.336252 1 C s 45 -3.781166 2 C py
# 43 -3.676468 2 C s 64 -3.356522 3 C s
# 167 -2.988021 6 O s 41 -2.949961 2 C py
# 71 -2.397703 3 C pz 42 -2.121749 2 C pz
#
# Vector 106 Occ=0.000000D+00 E= 9.030610D-01
# MO Center= 1.2D-01, -6.8D-01, -3.0D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.344424 1 C s 43 -6.472518 2 C s
# 72 5.746593 3 C s 39 -4.974846 2 C s
# 14 4.234623 1 C s 42 3.770965 2 C pz
# 45 -3.212570 2 C py 6 -3.137626 1 C s
# 68 -3.090172 3 C s 167 -3.098022 6 O s
#
# Vector 107 Occ=0.000000D+00 E= 9.196457D-01
# MO Center= -1.2D-01, -4.7D-01, 4.7D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.914525 2 C s 68 -5.692797 3 C s
# 10 -5.253434 1 C s 138 -5.032878 5 O s
# 45 4.154096 2 C py 43 3.948765 2 C s
# 93 3.810003 4 Cl s 134 2.781335 5 O s
# 109 -2.611156 4 Cl s 41 2.589550 2 C py
#
# Vector 108 Occ=0.000000D+00 E= 9.353273D-01
# MO Center= 3.1D-01, -5.0D-01, -3.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.601245 2 C s 72 -5.046554 3 C s
# 14 -4.189298 1 C s 40 -2.470719 2 C px
# 167 2.477619 6 O s 93 2.411978 4 Cl s
# 134 -2.407535 5 O s 11 2.085261 1 C px
# 13 1.745464 1 C pz 71 1.706322 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.876056D-01
# MO Center= -2.0D-01, -8.7D-01, -6.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.256770 2 C s 72 5.694265 3 C s
# 109 -4.496324 4 Cl s 42 -3.268327 2 C pz
# 10 -3.238457 1 C s 138 -3.166434 5 O s
# 13 -2.809392 1 C pz 41 2.656827 2 C py
# 45 2.441137 2 C py 167 -2.356375 6 O s
#
# Vector 110 Occ=0.000000D+00 E= 1.002251D+00
# MO Center= 2.9D-01, -5.0D-01, -1.7D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.306663 3 C s 10 5.183999 1 C s
# 68 -3.920414 3 C s 43 -3.775086 2 C s
# 12 -3.607143 1 C py 134 -3.398342 5 O s
# 14 3.153491 1 C s 167 -2.854847 6 O s
# 69 2.624451 3 C px 41 2.221175 2 C py
#
# Vector 111 Occ=0.000000D+00 E= 1.026640D+00
# MO Center= -1.9D-01, -5.0D-01, -5.3D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.659354 2 C s 138 -6.157506 5 O s
# 14 -3.285548 1 C s 40 -3.081023 2 C px
# 167 -3.059674 6 O s 45 2.734116 2 C py
# 109 -2.631729 4 Cl s 72 2.511685 3 C s
# 46 -2.428565 2 C pz 71 -2.113827 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.039652D+00
# MO Center= -4.1D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.724818 2 C s 14 -8.912142 1 C s
# 39 4.859541 2 C s 10 -4.757405 1 C s
# 93 -3.874009 4 Cl s 46 -3.750142 2 C pz
# 163 2.928546 6 O s 134 -2.849338 5 O s
# 40 -2.519912 2 C px 135 -2.373717 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.076849D+00
# MO Center= 3.2D-01, -4.7D-01, -1.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.079464 2 C s 43 4.990452 2 C s
# 68 -3.691309 3 C s 138 -2.990796 5 O s
# 41 2.859125 2 C py 42 -2.718820 2 C pz
# 93 2.380637 4 Cl s 11 2.357365 1 C px
# 10 -2.303721 1 C s 12 -2.225523 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088011D+00
# MO Center= -1.4D-02, -8.1D-01, -4.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.501394 2 C s 10 4.276928 1 C s
# 163 3.513014 6 O s 138 -3.333062 5 O s
# 68 -3.284072 3 C s 72 -3.228268 3 C s
# 45 -2.910210 2 C py 206 -2.891531 9 H s
# 167 -2.382236 6 O s 93 2.161823 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.100109D+00
# MO Center= 4.8D-02, -8.0D-01, -6.4D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.132064 2 C s 14 -18.935676 1 C s
# 10 -7.261588 1 C s 138 -7.236629 5 O s
# 167 6.708176 6 O s 39 6.218581 2 C s
# 72 -6.085515 3 C s 45 5.665665 2 C py
# 68 -4.572766 3 C s 134 3.478884 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103148D+00
# MO Center= 2.8D-01, -7.1D-01, -3.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.084025 1 C s 43 -7.979363 2 C s
# 10 3.805523 1 C s 134 3.047864 5 O s
# 46 2.815118 2 C pz 11 -1.991803 1 C px
# 45 -1.880225 2 C py 93 1.749076 4 Cl s
# 71 -1.605403 3 C pz 196 -1.527965 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117469D+00
# MO Center= -6.0D-01, -8.2D-01, 9.7D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.502187 2 C s 14 -7.332805 1 C s
# 138 -7.330184 5 O s 45 3.441724 2 C py
# 10 -3.382701 1 C s 39 3.011229 2 C s
# 109 -2.323684 4 Cl s 134 2.098710 5 O s
# 15 1.989053 1 C px 135 -1.854778 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122217D+00
# MO Center= 7.5D-02, -8.9D-01, -6.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.882615 2 C s 10 -6.798896 1 C s
# 68 -5.125469 3 C s 43 4.888718 2 C s
# 14 -2.820976 1 C s 134 -2.539851 5 O s
# 42 -2.151527 2 C pz 163 2.096412 6 O s
# 64 2.011399 3 C s 11 1.847829 1 C px
#
# Vector 119 Occ=0.000000D+00 E= 1.150119D+00
# MO Center= 2.7D-01, -8.4D-01, -8.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -9.986598 2 C s 14 9.552616 1 C s
# 163 7.894996 6 O s 10 -6.666841 1 C s
# 167 -4.208735 6 O s 138 2.983092 5 O s
# 46 2.750491 2 C pz 11 2.642479 1 C px
# 39 2.216650 2 C s 159 -1.997697 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.156234D+00
# MO Center= -2.0D-01, -6.3D-01, 4.1D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.215103 2 C s 39 3.512533 2 C s
# 41 -3.351247 2 C py 68 3.092893 3 C s
# 138 -2.415620 5 O s 10 -2.314307 1 C s
# 205 -2.013006 9 H s 71 -1.982737 3 C pz
# 163 -1.823228 6 O s 70 -1.670035 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177389D+00
# MO Center= -1.5D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.236392 2 C s 72 -9.461412 3 C s
# 10 -8.411553 1 C s 39 6.838098 2 C s
# 14 -5.520427 1 C s 68 -5.005038 3 C s
# 44 3.931652 2 C px 167 3.701793 6 O s
# 134 -3.479966 5 O s 46 3.452019 2 C pz
#
# Vector 122 Occ=0.000000D+00 E= 1.190434D+00
# MO Center= -1.4D-01, -6.0D-01, -3.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.429268 2 C s 163 -6.091051 6 O s
# 72 -5.084951 3 C s 45 4.515157 2 C py
# 14 -3.584231 1 C s 134 -3.117745 5 O s
# 15 2.914666 1 C px 167 2.870734 6 O s
# 68 -2.836522 3 C s 41 2.798739 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.213575D+00
# MO Center= 2.3D-01, -4.9D-01, 1.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.242978 1 C s 10 5.029438 1 C s
# 72 4.982534 3 C s 138 -4.678799 5 O s
# 134 4.544455 5 O s 43 -4.367418 2 C s
# 39 -4.149804 2 C s 68 3.630027 3 C s
# 167 -2.595396 6 O s 235 2.427126 12 H s
#
# Vector 124 Occ=0.000000D+00 E= 1.220904D+00
# MO Center= 3.8D-01, -5.3D-01, -4.6D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.519343 3 C s 72 7.983132 3 C s
# 43 -5.200671 2 C s 134 -4.837276 5 O s
# 40 -4.435756 2 C px 10 4.046637 1 C s
# 71 -3.051061 3 C pz 12 -2.929604 1 C py
# 64 -2.629516 3 C s 82 -2.320698 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.226729D+00
# MO Center= 1.9D-01, -4.1D-01, 3.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.056921 1 C s 39 -5.625060 2 C s
# 40 3.467470 2 C px 68 2.665717 3 C s
# 70 2.643728 3 C py 6 -2.534991 1 C s
# 93 -2.546099 4 Cl s 41 -2.449383 2 C py
# 11 -2.386823 1 C px 35 2.237748 2 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.264125D+00
# MO Center= 5.2D-02, -5.8D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.514264 3 C s 43 6.976802 2 C s
# 68 -6.415128 3 C s 134 -3.472895 5 O s
# 42 3.023189 2 C pz 11 -2.632342 1 C px
# 109 2.108892 4 Cl s 225 1.819135 11 H s
# 14 -1.677675 1 C s 64 1.588992 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272755D+00
# MO Center= 3.3D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.398460 2 C s 39 4.534142 2 C s
# 138 -3.444645 5 O s 134 -3.333374 5 O s
# 40 -2.962783 2 C px 10 2.842901 1 C s
# 68 -2.778792 3 C s 14 -2.578800 1 C s
# 93 -2.171963 4 Cl s 64 1.953902 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.309270D+00
# MO Center= 2.8D-01, -3.3D-01, -3.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.459244 1 C s 43 -3.922717 2 C s
# 35 -2.371701 2 C s 72 2.232546 3 C s
# 46 2.191968 2 C pz 70 -2.154806 3 C py
# 58 -2.062372 2 C dzz 42 -1.861737 2 C pz
# 13 1.751398 1 C pz 83 1.660748 3 C dxy
#
# Vector 129 Occ=0.000000D+00 E= 1.316142D+00
# MO Center= 3.3D-01, -4.4D-01, -3.0D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.636401 3 C s 43 8.041935 2 C s
# 10 -7.852754 1 C s 14 -5.846231 1 C s
# 64 -4.054902 3 C s 71 -3.831133 3 C pz
# 72 -3.075827 3 C s 13 -2.879557 1 C pz
# 85 -2.751644 3 C dyy 6 2.582256 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321093D+00
# MO Center= 3.9D-01, -4.2D-01, -1.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.449447 1 C s 10 6.213028 1 C s
# 72 -5.707070 3 C s 43 -4.798617 2 C s
# 39 -4.116255 2 C s 41 -3.947570 2 C py
# 70 -2.926179 3 C py 109 2.899722 4 Cl s
# 13 2.839671 1 C pz 215 2.840228 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 1.365655D+00
# MO Center= 2.6D-01, -5.1D-01, -5.0D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.454778 2 C s 68 -5.319217 3 C s
# 43 -4.978511 2 C s 134 4.295756 5 O s
# 13 4.067466 1 C pz 163 3.602206 6 O s
# 42 3.449886 2 C pz 71 3.455501 3 C pz
# 12 2.863930 1 C py 167 2.825970 6 O s
#
# Vector 132 Occ=0.000000D+00 E= 1.391329D+00
# MO Center= 1.5D-01, -4.1D-01, -2.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.166771 2 C s 10 -4.507345 1 C s
# 72 -3.687833 3 C s 163 -3.679984 6 O s
# 68 3.073178 3 C s 39 2.786551 2 C s
# 6 2.563924 1 C s 29 2.337688 1 C dzz
# 167 2.320742 6 O s 195 2.197306 8 H s
#
# Vector 133 Occ=0.000000D+00 E= 1.400810D+00
# MO Center= 1.1D-01, -5.3D-01, -2.1D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.315148 1 C s 68 4.748084 3 C s
# 134 -4.156993 5 O s 6 -4.058046 1 C s
# 163 3.237031 6 O s 45 -2.923870 2 C py
# 27 -2.887661 1 C dyy 29 -2.777861 1 C dzz
# 14 2.679973 1 C s 43 -2.592655 2 C s
#
# Vector 134 Occ=0.000000D+00 E= 1.412024D+00
# MO Center= 2.2D-02, -8.0D-01, -4.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.191320 1 C s 39 -5.441245 2 C s
# 68 5.293128 3 C s 43 -5.073012 2 C s
# 14 3.201438 1 C s 163 -3.059140 6 O s
# 235 3.027453 12 H s 167 -2.976287 6 O s
# 245 2.972634 13 H s 41 -2.660048 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425546D+00
# MO Center= 1.1D-01, -8.5D-01, -4.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.223598 1 C s 14 9.042741 1 C s
# 72 -5.440976 3 C s 43 -4.209331 2 C s
# 68 3.168908 3 C s 167 -3.148798 6 O s
# 134 -3.105262 5 O s 6 -3.018755 1 C s
# 109 2.860237 4 Cl s 40 -2.546429 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457161D+00
# MO Center= 2.5D-01, -7.2D-01, 2.0D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.498436 3 C s 10 -4.076135 1 C s
# 194 -3.122417 8 H s 42 -2.944242 2 C pz
# 138 -2.744286 5 O s 163 -2.518939 6 O s
# 43 -2.358315 2 C s 12 2.217499 1 C py
# 27 2.172821 1 C dyy 6 2.112542 1 C s
#
# Vector 137 Occ=0.000000D+00 E= 1.463673D+00
# MO Center= 3.3D-01, -7.1D-01, 4.4D-03, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.882726 2 C s 10 4.312582 1 C s
# 68 -3.943697 3 C s 205 -3.442789 9 H s
# 11 -2.546880 1 C px 72 -2.518756 3 C s
# 206 -2.463256 9 H s 45 -2.336229 2 C py
# 194 -2.258355 8 H s 195 -2.194160 8 H s
#
# Vector 138 Occ=0.000000D+00 E= 1.469638D+00
# MO Center= -2.5D-01, -4.7D-01, 3.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.606743 3 C s 42 3.847699 2 C pz
# 39 -3.596891 2 C s 235 3.599503 12 H s
# 64 -3.241528 3 C s 138 -3.145037 5 O s
# 134 -2.926935 5 O s 82 -2.732564 3 C dxx
# 6 2.687505 1 C s 27 2.368802 1 C dyy
#
# Vector 139 Occ=0.000000D+00 E= 1.483684D+00
# MO Center= 2.9D-01, -3.4D-01, -3.7D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.009011 1 C s 72 -5.179088 3 C s
# 39 -4.877414 2 C s 11 3.320615 1 C px
# 46 2.933793 2 C pz 35 2.803071 2 C s
# 41 -2.631017 2 C py 58 2.572088 2 C dzz
# 184 -2.513735 7 H s 93 2.454869 4 Cl s
#
# Vector 140 Occ=0.000000D+00 E= 1.525443D+00
# MO Center= 8.5D-01, -1.5D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.815654 3 C s 14 4.976243 1 C s
# 39 -3.605275 2 C s 85 -3.545230 3 C dyy
# 87 -3.295735 3 C dzz 64 -3.001377 3 C s
# 215 -2.809642 10 H s 185 -2.591745 7 H s
# 10 2.422788 1 C s 82 -2.392161 3 C dxx
#
# Vector 141 Occ=0.000000D+00 E= 1.545172D+00
# MO Center= 2.9D-01, -4.1D-01, -2.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.145484 3 C s 39 -4.234349 2 C s
# 64 3.872929 3 C s 184 -3.387377 7 H s
# 24 3.342776 1 C dxx 14 -3.206160 1 C s
# 82 3.093143 3 C dxx 68 -2.968471 3 C s
# 6 2.378186 1 C s 214 -2.249726 10 H s
#
# Vector 142 Occ=0.000000D+00 E= 1.570549D+00
# MO Center= 4.8D-01, -6.3D-01, 2.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.142321 3 C s 14 -6.925448 1 C s
# 39 5.292337 2 C s 45 -3.974539 2 C py
# 41 -3.908592 2 C py 205 -3.922019 9 H s
# 204 -2.989713 9 H s 109 -2.929028 4 Cl s
# 215 -2.758194 10 H s 214 -2.623708 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593370D+00
# MO Center= 1.6D-01, -5.9D-01, 8.5D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.412633 2 C s 10 7.567185 1 C s
# 14 7.493373 1 C s 72 -5.263150 3 C s
# 58 -4.144640 2 C dzz 35 -3.598336 2 C s
# 53 -3.198112 2 C dxx 167 -3.213462 6 O s
# 195 -2.893298 8 H s 205 -2.902751 9 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609266D+00
# MO Center= 1.2D-01, -5.7D-01, 9.2D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.994858 3 C s 10 9.223263 1 C s
# 43 -7.171475 2 C s 167 -4.725256 6 O s
# 138 -4.525972 5 O s 6 -4.367389 1 C s
# 24 -3.579379 1 C dxx 27 -2.722021 1 C dyy
# 29 -2.685170 1 C dzz 109 -2.684975 4 Cl s
#
# Vector 145 Occ=0.000000D+00 E= 1.618695D+00
# MO Center= 2.7D-02, -3.2D-01, 1.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.122135 2 C s 68 -9.826244 3 C s
# 43 -6.890353 2 C s 72 6.557646 3 C s
# 35 -5.668005 2 C s 56 -4.680078 2 C dyy
# 53 -4.152251 2 C dxx 41 3.735186 2 C py
# 64 3.492254 3 C s 82 3.136999 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640547D+00
# MO Center= 2.4D-01, -6.3D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.940681 2 C s 10 -16.370116 1 C s
# 35 -7.417519 2 C s 56 -6.349819 2 C dyy
# 6 5.622078 1 C s 14 5.234395 1 C s
# 58 -5.080851 2 C dzz 68 -4.650682 3 C s
# 27 4.523274 1 C dyy 53 -4.160555 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.694169D+00
# MO Center= -6.7D-02, -4.8D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.803042 1 C s 39 -8.163425 2 C s
# 204 -3.498595 9 H s 43 3.365785 2 C s
# 35 3.275282 2 C s 57 -3.241022 2 C dyz
# 41 -3.072183 2 C py 56 3.087076 2 C dyy
# 24 -2.618554 1 C dxx 42 2.513945 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.799683D+00
# MO Center= 6.2D-02, 1.6D+00, 7.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.656076 4 Cl s 72 9.374820 3 C s
# 109 -7.303854 4 Cl s 43 -6.188428 2 C s
# 122 -5.144549 4 Cl dyy 119 -5.026898 4 Cl dxx
# 124 -5.020918 4 Cl dzz 68 -4.909009 3 C s
# 10 3.527363 1 C s 64 2.731913 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860603D+00
# MO Center= -4.9D-01, -7.3D-01, -6.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.138134 2 C s 14 -6.096111 1 C s
# 39 5.272910 2 C s 68 -3.656261 3 C s
# 72 -3.098190 3 C s 41 2.712055 2 C py
# 93 2.007793 4 Cl s 45 1.861608 2 C py
# 10 -1.730650 1 C s 57 1.563456 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.916095D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.045803 1 C s 39 -2.229765 2 C s
# 72 -2.176770 3 C s 10 2.112082 1 C s
# 134 -1.640671 5 O s 6 -1.598416 1 C s
# 27 -1.564076 1 C dyy 194 1.558562 8 H s
# 55 -1.162524 2 C dxz 57 1.139618 2 C dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.006551D+00
# MO Center= -1.9D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.480877 3 C s 43 4.269740 2 C s
# 42 -2.128111 2 C pz 46 1.576724 2 C pz
# 54 -1.379220 2 C dxy 14 1.326939 1 C s
# 224 -1.160777 11 H s 74 0.978934 3 C py
# 27 0.928541 1 C dyy 39 -0.929003 2 C s
#
# Vector 152 Occ=0.000000D+00 E= 2.042560D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.700876 2 C s 10 3.937429 1 C s
# 68 -3.855805 3 C s 72 -3.706075 3 C s
# 55 2.531485 2 C dxz 24 -2.068832 1 C dxx
# 14 -2.040790 1 C s 25 -1.561473 1 C dxy
# 109 1.516299 4 Cl s 93 -1.456659 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.121244D+00
# MO Center= -8.2D-01, -7.6D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.034596 1 C s 72 3.528710 3 C s
# 39 -2.789819 2 C s 134 -2.773547 5 O s
# 54 -2.366768 2 C dxy 35 2.140728 2 C s
# 204 -1.955629 9 H s 43 1.810426 2 C s
# 135 -1.649104 5 O px 41 -1.622707 2 C py
#
# Vector 154 Occ=0.000000D+00 E= 2.178104D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.267441 6 O s 14 -1.957783 1 C s
# 26 -1.887286 1 C dxz 138 1.863596 5 O s
# 68 -1.607102 3 C s 167 1.570243 6 O s
# 55 -1.545118 2 C dxz 165 1.373161 6 O py
# 234 1.253065 12 H s 10 -1.205774 1 C s
#
# Vector 155 Occ=0.000000D+00 E= 2.232571D+00
# MO Center= 1.9D-01, -1.1D+00, -1.5D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.273452 6 O s 43 -4.705207 2 C s
# 10 -4.440496 1 C s 12 2.312085 1 C py
# 14 2.300664 1 C s 28 -2.200543 1 C dyz
# 134 2.003780 5 O s 165 1.834573 6 O py
# 166 1.832641 6 O pz 164 1.732882 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274409D+00
# MO Center= -5.8D-01, -2.2D-01, -4.6D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.184661 2 C s 39 4.652066 2 C s
# 134 -4.223426 5 O s 138 -3.674922 5 O s
# 40 -3.644392 2 C px 135 -3.041749 5 O px
# 109 -2.819528 4 Cl s 163 -2.672818 6 O s
# 68 2.559097 3 C s 234 -2.167991 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322343D+00
# MO Center= -9.8D-03, 1.3D+00, 5.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.496979 2 C s 163 2.545447 6 O s
# 244 -2.351025 13 H s 103 -1.911998 4 Cl px
# 100 1.693753 4 Cl px 134 -1.682171 5 O s
# 72 -1.512563 3 C s 14 -1.325177 1 C s
# 164 -1.294171 6 O px 106 1.257609 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329292D+00
# MO Center= -2.2D-03, -8.3D-01, -1.2D+00, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.390858 6 O s 244 -7.055055 13 H s
# 164 -4.040598 6 O px 250 -2.904322 13 H px
# 72 2.710834 3 C s 134 -2.597041 5 O s
# 167 -2.220389 6 O s 245 1.952181 13 H s
# 45 -1.640571 2 C py 10 1.563628 1 C s
#
# Vector 159 Occ=0.000000D+00 E= 2.368174D+00
# MO Center= -7.5D-01, -6.0D-03, 1.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.380804 2 C s 234 6.254607 12 H s
# 134 -5.822256 5 O s 72 -5.409500 3 C s
# 14 -3.839191 1 C s 136 -3.643692 5 O py
# 241 -2.432151 12 H py 39 -2.286628 2 C s
# 244 1.600004 13 H s 35 1.513539 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.375675D+00
# MO Center= -2.6D-02, 1.3D+00, 6.0D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.175453 2 C s 39 4.000578 2 C s
# 134 -3.291489 5 O s 14 2.468667 1 C s
# 244 1.957419 13 H s 105 1.899485 4 Cl pz
# 72 1.626503 3 C s 163 -1.615606 6 O s
# 102 -1.606412 4 Cl pz 41 1.291849 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424477D+00
# MO Center= 6.7D-02, 1.7D+00, 9.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.834178 2 C s 39 4.982283 2 C s
# 14 -3.467754 1 C s 68 -2.842934 3 C s
# 10 -2.667991 1 C s 134 -1.932057 5 O s
# 115 1.830766 4 Cl dxz 121 -1.351862 4 Cl dxz
# 72 -1.250561 3 C s 45 1.191662 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.447858D+00
# MO Center= -1.7D-01, 1.2D+00, 7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.140499 2 C s 134 4.495356 5 O s
# 68 -3.694559 3 C s 234 -3.661210 12 H s
# 136 2.156709 5 O py 35 -1.955733 2 C s
# 10 -1.726469 1 C s 71 1.594337 3 C pz
# 53 -1.451355 2 C dxx 241 1.441993 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.459593D+00
# MO Center= -6.9D-02, 9.3D-01, 6.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.307153 2 C s 10 -3.151187 1 C s
# 138 -2.729751 5 O s 35 -2.699430 2 C s
# 56 -2.350653 2 C dyy 68 -2.317165 3 C s
# 72 2.001917 3 C s 58 -1.924411 2 C dzz
# 234 -1.865981 12 H s 104 1.840503 4 Cl py
#
# Vector 164 Occ=0.000000D+00 E= 2.530396D+00
# MO Center= 8.9D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.773138 2 C s 14 -2.803116 1 C s
# 138 -1.532028 5 O s 114 -1.415032 4 Cl dxy
# 45 1.301471 2 C py 120 1.244315 4 Cl dxy
# 40 -1.217789 2 C px 215 -1.198064 10 H s
# 73 1.134007 3 C px 39 1.096849 2 C s
#
# Vector 165 Occ=0.000000D+00 E= 2.606052D+00
# MO Center= 8.5D-02, 1.4D+00, 8.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.960722 2 C s 138 -2.211856 5 O s
# 10 -2.028083 1 C s 35 -1.940722 2 C s
# 68 -1.851026 3 C s 41 1.840875 2 C py
# 163 1.844279 6 O s 72 1.628025 3 C s
# 56 -1.582404 2 C dyy 123 -1.522722 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638836D+00
# MO Center= 1.5D-01, -7.6D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.956066 1 C s 43 -3.903967 2 C s
# 10 3.177937 1 C s 93 2.269888 4 Cl s
# 167 -2.250638 6 O s 184 2.073258 7 H s
# 11 -1.595609 1 C px 163 1.602219 6 O s
# 194 -1.460836 8 H s 45 -1.442937 2 C py
#
# Vector 167 Occ=0.000000D+00 E= 2.689758D+00
# MO Center= -2.0D-01, 7.8D-01, 5.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.348692 4 Cl s 43 -5.359987 2 C s
# 68 -4.642656 3 C s 14 3.027554 1 C s
# 39 2.670585 2 C s 138 2.471251 5 O s
# 134 -1.878178 5 O s 119 -1.748075 4 Cl dxx
# 124 -1.736067 4 Cl dzz 92 -1.563403 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.713154D+00
# MO Center= -5.9D-01, -1.9D-01, -4.3D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.984823 2 C s 72 -9.126264 3 C s
# 14 -8.466120 1 C s 39 -5.170248 2 C s
# 45 3.326841 2 C py 134 2.090662 5 O s
# 138 -2.044244 5 O s 93 1.899965 4 Cl s
# 68 -1.679275 3 C s 15 1.646703 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.773297D+00
# MO Center= 5.0D-01, -4.0D-01, 6.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.266082 3 C s 214 3.163493 10 H s
# 204 -2.943112 9 H s 68 -2.753842 3 C s
# 109 -2.012569 4 Cl s 138 -2.019593 5 O s
# 43 -1.950757 2 C s 163 -1.676981 6 O s
# 41 -1.659016 2 C py 184 1.568334 7 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.807678D+00
# MO Center= 2.3D-01, -1.5D-02, 5.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.625043 11 H s 14 -2.700909 1 C s
# 69 2.475931 3 C px 194 -2.130909 8 H s
# 214 -2.021833 10 H s 71 -1.652345 3 C pz
# 163 -1.327454 6 O s 134 -1.252945 5 O s
# 39 1.241453 2 C s 244 -1.160268 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847309D+00
# MO Center= 8.3D-01, -6.5D-01, -5.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.544862 1 C s 184 3.909361 7 H s
# 68 2.927516 3 C s 43 -2.508054 2 C s
# 11 -2.169763 1 C px 41 -2.096644 2 C py
# 10 -1.812448 1 C s 204 -1.388587 9 H s
# 39 -1.350324 2 C s 183 -1.205973 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.920800D+00
# MO Center= 1.1D-01, -2.8D-01, -3.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.272922 2 C s 194 -2.595324 8 H s
# 72 -2.481091 3 C s 224 -2.430954 11 H s
# 35 -2.063956 2 C s 14 -1.811080 1 C s
# 184 1.779073 7 H s 244 -1.689303 13 H s
# 12 1.605916 1 C py 134 -1.571432 5 O s
#
# Vector 173 Occ=0.000000D+00 E= 3.012288D+00
# MO Center= 2.7D-01, -9.5D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.734013 9 H s 41 3.661378 2 C py
# 14 2.359712 1 C s 134 -2.014959 5 O s
# 214 1.655358 10 H s 56 -1.418174 2 C dyy
# 203 -1.208379 9 H s 57 1.087072 2 C dyz
# 35 -1.051737 2 C s 211 1.036925 9 H py
#
# Vector 174 Occ=0.000000D+00 E= 3.043871D+00
# MO Center= 4.5D-01, -2.8D-01, 1.4D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.887266 2 C s 14 -3.182785 1 C s
# 194 -3.185947 8 H s 10 3.040011 1 C s
# 68 -2.959414 3 C s 72 -2.700454 3 C s
# 214 2.433645 10 H s 184 -2.164097 7 H s
# 163 -2.136120 6 O s 167 2.076285 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.133816D+00
# MO Center= 2.0D-01, -7.8D-01, 1.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.584422 1 C s 204 -2.965930 9 H s
# 224 -2.920445 11 H s 167 -2.702222 6 O s
# 41 -2.459320 2 C py 14 2.387449 1 C s
# 72 -2.272713 3 C s 68 2.248826 3 C s
# 138 -2.022039 5 O s 43 1.908775 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190580D+00
# MO Center= 1.2D-01, -2.9D-01, 7.2D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.481377 5 O s 214 -2.483550 10 H s
# 43 2.106580 2 C s 138 -1.995005 5 O s
# 69 1.684171 3 C px 224 1.540716 11 H s
# 151 -1.288374 5 O dyy 153 -1.143947 5 O dzz
# 73 -1.030827 3 C px 148 -1.007644 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201760D+00
# MO Center= 4.5D-01, -7.8D-01, -7.7D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.679646 2 C s 14 5.580351 1 C s
# 163 5.422902 6 O s 39 3.837945 2 C s
# 167 -3.155477 6 O s 68 -2.866131 3 C s
# 10 -2.138521 1 C s 177 -1.698424 6 O dxx
# 194 -1.667603 8 H s 138 1.565916 5 O s
#
# Vector 178 Occ=0.000000D+00 E= 3.274881D+00
# MO Center= 3.9D-01, -7.3D-01, -7.4D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.287329 2 C s 163 -4.988312 6 O s
# 14 -4.482849 1 C s 72 -3.466288 3 C s
# 167 3.103395 6 O s 214 -1.621999 10 H s
# 204 -1.573186 9 H s 177 1.404736 6 O dxx
# 244 1.375345 13 H s 180 1.194910 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.302223D+00
# MO Center= -5.4D-01, -5.3D-01, -6.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.914338 5 O s 43 5.179103 2 C s
# 138 -5.191474 5 O s 14 -2.256880 1 C s
# 151 -2.126463 5 O dyy 163 2.068689 6 O s
# 153 -2.048726 5 O dzz 10 -1.966384 1 C s
# 148 -1.974005 5 O dxx 184 1.928465 7 H s
#
# Vector 180 Occ=0.000000D+00 E= 3.351191D+00
# MO Center= 4.3D-01, 2.4D-02, 5.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.483309 3 C py 42 2.462020 2 C pz
# 134 -2.137025 5 O s 10 2.107744 1 C s
# 66 1.672859 3 C py 41 1.611978 2 C py
# 104 1.583909 4 Cl py 39 1.520509 2 C s
# 86 -1.499004 3 C dyz 68 -1.428326 3 C s
#
# Vector 181 Occ=0.000000D+00 E= 3.368682D+00
# MO Center= 4.1D-01, -2.5D-01, 4.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.652018 6 O s 68 -3.645126 3 C s
# 72 -3.073022 3 C s 10 -2.873968 1 C s
# 214 -2.670908 10 H s 64 2.242047 3 C s
# 224 -2.063391 11 H s 194 2.048563 8 H s
# 82 2.032428 3 C dxx 14 1.930842 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.407530D+00
# MO Center= 4.0D-01, -4.5D-01, -1.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.646712 1 C s 43 -3.135901 2 C s
# 13 2.820731 1 C pz 163 2.674822 6 O s
# 39 -2.414692 2 C s 68 -2.423528 3 C s
# 14 2.294433 1 C s 64 2.148043 3 C s
# 42 2.085576 2 C pz 72 1.831681 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.458157D+00
# MO Center= 4.0D-01, -3.7D-01, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.712217 2 C s 163 -4.868759 6 O s
# 14 -3.760937 1 C s 72 -1.935831 3 C s
# 138 -1.599677 5 O s 184 1.603080 7 H s
# 28 1.312951 1 C dyz 45 1.209563 2 C py
# 167 1.184675 6 O s 7 -1.175430 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.484487D+00
# MO Center= 1.4D-01, -5.5D-01, 3.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.252469 5 O s 43 -3.061348 2 C s
# 40 2.572760 2 C px 163 2.558740 6 O s
# 14 2.283037 1 C s 39 -1.876021 2 C s
# 135 1.764746 5 O px 36 1.714957 2 C px
# 214 1.708867 10 H s 72 1.539285 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.499021D+00
# MO Center= 3.1D-01, -3.1D-01, 5.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.862714 5 O s 138 -1.496064 5 O s
# 41 1.338220 2 C py 39 -1.329612 2 C s
# 163 -1.309611 6 O s 72 1.215202 3 C s
# 184 1.186083 7 H s 204 1.183824 9 H s
# 135 1.140149 5 O px 86 1.120670 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509124D+00
# MO Center= 4.5D-01, -3.4D-01, 9.5D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.823207 3 C s 43 3.783336 2 C s
# 68 2.612642 3 C s 224 -2.602135 11 H s
# 42 -2.053347 2 C pz 65 -1.670122 3 C px
# 25 -1.535366 1 C dxy 10 -1.503576 1 C s
# 11 1.460037 1 C px 41 -1.336390 2 C py
#
# Vector 187 Occ=0.000000D+00 E= 3.531593D+00
# MO Center= 3.6D-01, -3.0D-01, 4.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.485231 1 C s 204 2.443414 9 H s
# 134 2.407946 5 O s 72 -2.343367 3 C s
# 214 2.240198 10 H s 35 -1.973544 2 C s
# 138 -1.795228 5 O s 83 1.625159 3 C dxy
# 64 -1.556626 3 C s 69 -1.458661 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563897D+00
# MO Center= 4.1D-01, -5.6D-01, -2.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.155048 1 C s 163 3.021424 6 O s
# 39 -2.931982 2 C s 43 -2.438703 2 C s
# 194 2.285792 8 H s 13 2.129947 1 C pz
# 68 2.129239 3 C s 224 2.004194 11 H s
# 71 -1.961532 3 C pz 184 -1.905860 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597580D+00
# MO Center= 5.0D-01, -4.0D-01, -1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.317859 3 C s 194 2.713634 8 H s
# 12 -2.115525 1 C py 39 2.018419 2 C s
# 8 -1.822337 1 C py 41 1.772933 2 C py
# 68 -1.588993 3 C s 109 -1.504075 4 Cl s
# 71 1.420007 3 C pz 14 -1.395936 1 C s
#
# Vector 190 Occ=0.000000D+00 E= 3.627574D+00
# MO Center= 3.6D-01, -5.0D-01, -1.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.174836 2 C s 10 -3.758789 1 C s
# 55 -2.229565 2 C dxz 42 -1.883440 2 C pz
# 163 1.809693 6 O s 35 -1.762753 2 C s
# 41 1.600671 2 C py 28 -1.584690 1 C dyz
# 204 1.445664 9 H s 83 -1.389073 3 C dxy
#
# Vector 191 Occ=0.000000D+00 E= 3.642903D+00
# MO Center= 2.7D-01, -6.8D-01, -3.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.704875 2 C s 10 6.435092 1 C s
# 43 -4.663264 2 C s 14 3.579569 1 C s
# 6 -3.407116 1 C s 68 3.211347 3 C s
# 167 -2.782320 6 O s 194 2.753536 8 H s
# 57 -2.700733 2 C dyz 41 -2.456561 2 C py
#
# Vector 192 Occ=0.000000D+00 E= 3.670640D+00
# MO Center= 3.2D-01, -7.3D-01, -6.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.246481 1 C s 55 -2.180507 2 C dxz
# 7 1.670782 1 C px 40 1.660513 2 C px
# 72 -1.649328 3 C s 13 -1.543454 1 C pz
# 29 -1.466604 1 C dzz 42 -1.445477 2 C pz
# 38 -1.195261 2 C pz 37 1.022992 2 C py
#
# Vector 193 Occ=0.000000D+00 E= 3.675914D+00
# MO Center= 1.2D-01, -7.4D-01, -7.0D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.346812 5 O s 43 2.167923 2 C s
# 54 -1.871240 2 C dxy 163 -1.734497 6 O s
# 58 1.713096 2 C dzz 184 1.699359 7 H s
# 24 -1.537209 1 C dxx 26 1.514527 1 C dxz
# 68 -1.325306 3 C s 28 1.204091 1 C dyz
#
# Vector 194 Occ=0.000000D+00 E= 3.685875D+00
# MO Center= 5.1D-01, -3.9D-01, 2.2D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.962929 3 C s 14 2.008856 1 C s
# 57 -1.551012 2 C dyz 72 -1.459899 3 C s
# 224 -1.432843 11 H s 25 1.298451 1 C dxy
# 163 1.262022 6 O s 71 -1.252065 3 C pz
# 184 1.169308 7 H s 10 -1.138414 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.710666D+00
# MO Center= 1.8D-01, -6.2D-01, 7.6D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.218266 10 H s 57 2.164127 2 C dyz
# 43 1.956049 2 C s 194 1.790367 8 H s
# 84 -1.662555 3 C dxz 54 -1.592365 2 C dxy
# 224 -1.501456 11 H s 65 -1.431313 3 C px
# 14 -1.369672 1 C s 28 1.283832 1 C dyz
#
# Vector 196 Occ=0.000000D+00 E= 3.739133D+00
# MO Center= 1.4D-01, -5.4D-01, -4.5D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.703857 9 H s 56 -3.669245 2 C dyy
# 39 3.631980 2 C s 134 -3.635870 5 O s
# 184 2.641575 7 H s 35 -2.445377 2 C s
# 24 -1.986231 1 C dxx 43 1.835228 2 C s
# 40 -1.741943 2 C px 7 -1.543607 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.820177D+00
# MO Center= -1.1D-01, -3.6D-01, -3.2D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.807534 2 C s 58 -1.871561 2 C dzz
# 25 1.384300 1 C dxy 214 1.390970 10 H s
# 35 -1.321072 2 C s 83 1.325476 3 C dxy
# 65 -1.293048 3 C px 40 -1.260672 2 C px
# 224 -1.189460 11 H s 69 -1.182920 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.860663D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.037203 1 C s 43 -4.054053 2 C s
# 39 -2.736034 2 C s 10 2.433107 1 C s
# 72 -1.550559 3 C s 109 1.236807 4 Cl s
# 17 1.172631 1 C pz 248 0.900812 13 H py
# 42 0.874682 2 C pz 194 -0.746625 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.883678D+00
# MO Center= -2.0D-01, -3.4D-01, 1.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.186434 3 C s 43 -1.883916 2 C s
# 72 1.885511 3 C s 14 -1.819255 1 C s
# 39 -1.582640 2 C s 54 1.377144 2 C dxy
# 64 -1.285718 3 C s 28 -1.089919 1 C dyz
# 57 1.051623 2 C dyz 204 1.008070 9 H s
#
# Vector 200 Occ=0.000000D+00 E= 3.911417D+00
# MO Center= 1.7D-01, -2.7D-01, 2.1D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.870802 2 C s 39 2.639171 2 C s
# 72 -2.315101 3 C s 68 -1.871492 3 C s
# 14 -1.675358 1 C s 134 -1.621299 5 O s
# 205 -0.968790 9 H s 58 -0.944285 2 C dzz
# 69 0.833135 3 C px 163 0.832061 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.952543D+00
# MO Center= 5.7D-01, -2.5D-01, 9.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.746786 2 C s 14 -2.327857 1 C s
# 72 -1.982850 3 C s 39 1.523559 2 C s
# 69 -1.257330 3 C px 138 -1.127007 5 O s
# 41 -1.074774 2 C py 205 -1.013541 9 H s
# 44 0.908023 2 C px 215 0.853271 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.987660D+00
# MO Center= 7.2D-01, -3.2D-01, -4.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.974185 2 C s 72 -2.363595 3 C s
# 39 0.870260 2 C s 163 0.857158 6 O s
# 45 0.813359 2 C py 195 -0.803025 8 H s
# 25 0.776339 1 C dxy 191 -0.753181 7 H py
# 188 0.748409 7 H py 13 -0.715209 1 C pz
#
# Vector 203 Occ=0.000000D+00 E= 4.027994D+00
# MO Center= 6.7D-01, -5.2D-01, -2.9D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.069850 2 C s 72 -1.728362 3 C s
# 204 -1.322182 9 H s 41 -1.242036 2 C py
# 205 -0.976477 9 H s 10 0.963439 1 C s
# 12 0.854524 1 C py 69 -0.834677 3 C px
# 163 -0.826770 6 O s 215 0.806926 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.048035D+00
# MO Center= -1.4D-01, -5.7D-01, 2.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.061961 2 C s 72 -3.338860 3 C s
# 134 -2.451657 5 O s 40 -2.106381 2 C px
# 14 -2.061964 1 C s 10 1.992189 1 C s
# 41 -1.570713 2 C py 39 -1.415864 2 C s
# 135 -1.160907 5 O px 204 -1.139356 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080129D+00
# MO Center= 1.6D-01, -7.6D-01, 3.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.909269 3 C s 43 -2.816382 2 C s
# 39 -1.973069 2 C s 10 1.876226 1 C s
# 42 1.656604 2 C pz 11 -1.421930 1 C px
# 109 -1.155004 4 Cl s 184 1.042078 7 H s
# 163 0.995234 6 O s 224 -0.975316 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.101121D+00
# MO Center= 1.6D-01, -5.3D-01, -1.8D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.718008 1 C s 43 -1.721385 2 C s
# 39 -1.429908 2 C s 68 1.373798 3 C s
# 72 1.277007 3 C s 36 0.949301 2 C px
# 224 -0.928020 11 H s 70 -0.830723 3 C py
# 135 0.802591 5 O px 93 0.795014 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.126226D+00
# MO Center= -4.9D-02, -8.2D-01, -9.8D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.295473 1 C s 10 2.014284 1 C s
# 72 -1.589297 3 C s 184 1.304297 7 H s
# 12 1.140583 1 C py 194 -1.091359 8 H s
# 46 1.047231 2 C pz 68 -0.979963 3 C s
# 204 -0.937243 9 H s 43 -0.866881 2 C s
#
# Vector 208 Occ=0.000000D+00 E= 4.162839D+00
# MO Center= 4.9D-01, -4.2D-01, 3.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.822813 3 C s 39 -2.193409 2 C s
# 71 -1.811256 3 C pz 163 -1.672117 6 O s
# 134 1.497509 5 O s 64 -1.368587 3 C s
# 72 -1.346404 3 C s 93 -1.337788 4 Cl s
# 82 -1.137499 3 C dxx 13 -1.087304 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.194241D+00
# MO Center= 4.0D-01, -5.9D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.451409 1 C s 39 -2.807739 2 C s
# 68 2.239271 3 C s 11 -1.813908 1 C px
# 72 1.590994 3 C s 12 -1.552745 1 C py
# 163 -1.378855 6 O s 204 -1.374401 9 H s
# 35 1.338515 2 C s 6 -1.156237 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201338D+00
# MO Center= -1.6D-01, -7.7D-01, 1.5D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.887397 1 C s 43 -2.022719 2 C s
# 235 1.554241 12 H s 42 -1.400984 2 C pz
# 41 -1.107688 2 C py 46 1.102891 2 C pz
# 234 -1.034109 12 H s 224 1.007425 11 H s
# 136 0.977927 5 O py 212 0.921569 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.228903D+00
# MO Center= 4.6D-01, -1.7D-01, 5.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.444019 3 C s 68 2.338869 3 C s
# 10 -1.927334 1 C s 14 -1.818170 1 C s
# 39 -1.461962 2 C s 109 -1.245348 4 Cl s
# 163 1.106075 6 O s 134 1.010917 5 O s
# 204 -0.993282 9 H s 40 0.980794 2 C px
#
# Vector 212 Occ=0.000000D+00 E= 4.251362D+00
# MO Center= -1.3D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.154853 3 C s 14 2.016965 1 C s
# 163 1.899661 6 O s 245 -1.840240 13 H s
# 12 1.498954 1 C py 109 1.327615 4 Cl s
# 41 -1.208359 2 C py 235 -1.133055 12 H s
# 13 0.974647 1 C pz 177 -0.956503 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.286595D+00
# MO Center= -7.9D-01, -7.3D-01, -3.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.717110 2 C s 134 3.303838 5 O s
# 39 -2.649080 2 C s 14 -2.138453 1 C s
# 72 -1.919571 3 C s 204 -1.374909 9 H s
# 40 1.363665 2 C px 41 -1.194874 2 C py
# 235 -1.140221 12 H s 93 -1.110942 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.296958D+00
# MO Center= 1.5D-01, -1.0D-01, -6.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.515588 2 C s 39 4.457347 2 C s
# 41 3.067571 2 C py 35 -2.267037 2 C s
# 72 -2.105719 3 C s 14 -2.075128 1 C s
# 204 1.784866 9 H s 45 1.751831 2 C py
# 68 -1.712020 3 C s 56 -1.644221 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.343929D+00
# MO Center= 1.1D-01, -1.0D+00, -3.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.052262 3 C s 14 -2.291327 1 C s
# 68 1.553121 3 C s 184 1.455495 7 H s
# 42 -1.280116 2 C pz 39 1.144616 2 C s
# 38 1.049895 2 C pz 11 -1.023681 1 C px
# 109 -0.988564 4 Cl s 235 -0.993156 12 H s
#
# Vector 216 Occ=0.000000D+00 E= 4.575553D+00
# MO Center= 1.1D-01, 1.6D+00, 8.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.930348 4 Cl s 92 6.330488 4 Cl s
# 119 -4.456597 4 Cl dxx 124 -4.439028 4 Cl dzz
# 122 -4.402954 4 Cl dyy 109 -3.986913 4 Cl s
# 91 -3.671445 4 Cl s 113 -3.128913 4 Cl dxx
# 116 -3.123651 4 Cl dyy 118 -3.136115 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.606587D+00
# MO Center= 5.3D-01, -3.3D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.415136 4 Cl s 72 -2.923290 3 C s
# 43 -2.084351 2 C s 68 -2.021529 3 C s
# 92 1.627861 4 Cl s 205 1.370344 9 H s
# 124 -1.297172 4 Cl dzz 215 1.265462 10 H s
# 119 -1.229144 4 Cl dxx 41 1.147221 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803158D+00
# MO Center= 6.0D-01, -3.7D-01, 5.3D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.790468 3 C s 14 -2.371482 1 C s
# 43 -1.578705 2 C s 109 -1.581384 4 Cl s
# 38 -1.513422 2 C pz 42 -1.054571 2 C pz
# 67 -0.939112 3 C pz 215 -0.913671 10 H s
# 6 -0.892822 1 C s 9 -0.859853 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.949064D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.040147 2 C s 72 -3.311077 3 C s
# 39 -1.599490 2 C s 14 -1.574476 1 C s
# 205 -1.427860 9 H s 37 1.212897 2 C py
# 68 1.141602 3 C s 206 -1.098877 9 H s
# 109 1.056452 4 Cl s 10 1.028401 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.035914D+00
# MO Center= 4.9D-01, -2.7D-01, 3.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -1.096571 2 C s 10 0.997396 1 C s
# 65 -0.878844 3 C px 184 -0.815684 7 H s
# 224 -0.753058 11 H s 7 0.657140 1 C px
# 43 0.660292 2 C s 68 0.655372 3 C s
# 229 0.634295 11 H pz 217 -0.624826 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089570D+00
# MO Center= 4.7D-01, -9.8D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.147209 2 C s 14 -1.289480 1 C s
# 72 -1.190876 3 C s 134 -0.915327 5 O s
# 161 -0.825171 6 O py 45 0.774957 2 C py
# 162 0.774344 6 O pz 17 -0.760284 1 C pz
# 214 0.723159 10 H s 65 -0.716905 3 C px
#
# Vector 222 Occ=0.000000D+00 E= 5.133115D+00
# MO Center= 5.3D-01, -9.2D-01, -8.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.167330 2 C s 196 1.119186 8 H s
# 72 1.073199 3 C s 10 -1.001922 1 C s
# 15 0.911071 1 C px 16 -0.888472 1 C py
# 44 -0.888148 2 C px 14 -0.868930 1 C s
# 161 0.867283 6 O py 46 -0.856882 2 C pz
#
# Vector 223 Occ=0.000000D+00 E= 5.188826D+00
# MO Center= -1.1D+00, -7.2D-01, -7.9D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.947209 1 C s 68 1.543439 3 C s
# 133 -1.545842 5 O pz 46 1.485957 2 C pz
# 129 1.174789 5 O pz 137 1.162815 5 O pz
# 42 -1.045036 2 C pz 45 0.776618 2 C py
# 10 -0.766993 1 C s 109 -0.757277 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.588095D+00
# MO Center= -1.2D+00, -7.3D-01, 3.6D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.514842 2 C s 131 1.546212 5 O px
# 134 -1.423337 5 O s 35 -1.284415 2 C s
# 53 -1.228588 2 C dxx 72 1.177821 3 C s
# 127 -1.054376 5 O px 36 0.949745 2 C px
# 132 0.904572 5 O py 148 0.834381 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617543D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.042930 1 C s 39 -1.367667 2 C s
# 162 1.264458 6 O pz 161 1.070578 6 O py
# 8 0.913144 1 C py 138 -0.874027 5 O s
# 158 -0.869825 6 O pz 6 -0.802711 1 C s
# 177 0.766594 6 O dxx 57 0.755825 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.990772D+00
# MO Center= -7.6D-01, -9.8D-01, -8.8D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.729939 2 C s 72 -2.005741 3 C s
# 39 -1.566423 2 C s 132 -1.346339 5 O py
# 160 -1.266745 6 O px 41 -1.207861 2 C py
# 234 1.129846 12 H s 204 -1.061950 9 H s
# 151 -1.051561 5 O dyy 45 0.969710 2 C py
#
# Vector 227 Occ=0.000000D+00 E= 6.010997D+00
# MO Center= -6.0D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.957581 2 C s 160 -1.472375 6 O px
# 244 -1.356473 13 H s 234 -1.251254 12 H s
# 132 1.186172 5 O py 177 0.993492 6 O dxx
# 56 -0.959955 2 C dyy 156 0.874304 6 O px
# 151 0.762463 5 O dyy 14 0.753297 1 C s
#
# Vector 228 Occ=0.000000D+00 E= 6.918846D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.829621 2 C s 14 -2.013747 1 C s
# 10 -1.320883 1 C s 146 1.296134 5 O dyz
# 172 -1.063744 6 O dxy 72 -0.933969 3 C s
# 173 0.892835 6 O dxz 152 -0.813481 5 O dyz
# 41 0.797967 2 C py 45 0.792512 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.957148D+00
# MO Center= -6.7D-01, -1.2D+00, -9.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.404945 5 O dyz 43 1.204370 2 C s
# 39 1.158955 2 C s 72 -1.101327 3 C s
# 172 1.027153 6 O dxy 152 -0.905342 5 O dyz
# 173 -0.885429 6 O dxz 10 -0.817447 1 C s
# 178 -0.651954 6 O dxy 57 0.577109 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033923D+00
# MO Center= -6.4D-01, -1.2D+00, -9.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.388044 3 C s 144 1.272906 5 O dxz
# 10 -1.229236 1 C s 150 -0.909745 5 O dxz
# 43 -0.656033 2 C s 55 -0.632743 2 C dxz
# 172 -0.589363 6 O dxy 39 0.575963 2 C s
# 176 0.576966 6 O dzz 174 -0.561324 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.055944D+00
# MO Center= -4.6D-01, -1.3D+00, -1.2D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.112789 1 C s 134 -1.058416 5 O s
# 144 -1.007201 5 O dxz 14 0.959709 1 C s
# 42 -0.806294 2 C pz 150 0.714111 5 O dxz
# 176 0.678186 6 O dzz 174 -0.668603 6 O dyy
# 72 -0.591589 3 C s 6 -0.511081 1 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.127596D+00
# MO Center= -1.1D+00, -8.9D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.739855 2 C s 134 1.641561 5 O s
# 143 -1.440629 5 O dxy 43 -1.360768 2 C s
# 234 -1.220685 12 H s 136 1.149046 5 O py
# 149 1.103187 5 O dxy 10 -1.017852 1 C s
# 35 -0.898706 2 C s 54 0.860634 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.173567D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.941028 6 O s 14 -1.627530 1 C s
# 43 1.366453 2 C s 173 1.167254 6 O dxz
# 144 1.124451 5 O dxz 244 -0.996520 13 H s
# 175 -0.893718 6 O dyz 179 -0.896435 6 O dxz
# 164 -0.886149 6 O px 150 -0.873527 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.272142D+00
# MO Center= 1.5D-01, -1.6D+00, -2.0D+00, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.392159 6 O s 43 -1.967691 2 C s
# 175 -1.540866 6 O dyz 181 1.422055 6 O dyz
# 6 -1.297575 1 C s 244 -1.200247 13 H s
# 14 1.151577 1 C s 166 1.104950 6 O pz
# 165 1.074321 6 O py 10 -0.951110 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299328D+00
# MO Center= -1.2D+00, -8.5D-01, -2.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.425688 5 O s 43 -2.186667 2 C s
# 135 1.424087 5 O px 40 1.341304 2 C px
# 234 -1.314716 12 H s 35 -1.237808 2 C s
# 153 -1.114375 5 O dzz 143 1.072215 5 O dxy
# 138 1.025936 5 O s 68 -0.971526 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.488019D+00
# MO Center= -1.2D+00, -8.7D-01, -2.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.591131 2 C s 234 -1.785688 12 H s
# 138 -1.765248 5 O s 135 -1.476124 5 O px
# 39 1.405425 2 C s 136 1.343103 5 O py
# 40 -1.122457 2 C px 151 1.111384 5 O dyy
# 14 -1.024379 1 C s 145 -1.019058 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.496327D+00
# MO Center= -1.2D-03, -1.5D+00, -1.8D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.149285 2 C s 244 1.939729 13 H s
# 164 1.640188 6 O px 72 -1.460249 3 C s
# 14 -1.299468 1 C s 171 1.062815 6 O dxx
# 177 -1.062064 6 O dxx 10 -1.039163 1 C s
# 250 0.962629 13 H px 45 0.920085 2 C py
#
# Vector 238 Occ=0.000000D+00 E= 8.756965D+00
# MO Center= 4.8D-01, 7.0D-02, 1.2D+00, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.098953 3 C s 64 6.010554 3 C s
# 76 -3.133693 3 C dxx 79 -3.126965 3 C dyy
# 81 -3.121366 3 C dzz 82 -2.757092 3 C dxx
# 87 -2.740150 3 C dzz 85 -2.689847 3 C dyy
# 10 -2.042626 1 C s 43 -1.908194 2 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.840172D+00
# MO Center= 3.3D-01, -7.1D-01, -4.3D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.678938 2 C s 10 7.551251 1 C s
# 6 3.693189 1 C s 35 -3.543921 2 C s
# 68 2.930165 3 C s 56 2.336226 2 C dyy
# 27 -2.319840 1 C dyy 53 2.271936 2 C dxx
# 18 -2.245701 1 C dxx 21 -2.253989 1 C dyy
#
# Vector 240 Occ=0.000000D+00 E= 8.843510D+00
# MO Center= 2.9D-01, -7.5D-01, -4.3D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.784381 2 C s 10 4.964996 1 C s
# 6 4.300624 1 C s 43 -4.202070 2 C s
# 14 4.171412 1 C s 35 3.915954 2 C s
# 56 -2.524348 2 C dyy 58 -2.404089 2 C dzz
# 47 -2.382664 2 C dxx 52 -2.388348 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434099D+01
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 3.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.353089 4 Cl s 92 4.869024 4 Cl s
# 90 -3.142704 4 Cl s 113 -2.636798 4 Cl dxx
# 116 -2.644152 4 Cl dyy 118 -2.636466 4 Cl dzz
# 119 -2.111133 4 Cl dxx 124 -2.111790 4 Cl dzz
# 122 -2.077835 4 Cl dyy 109 -1.634486 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776724D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.705270 6 O s 163 6.200041 6 O s
# 43 -5.202841 2 C s 14 5.002835 1 C s
# 174 -3.307912 6 O dyy 176 -3.305819 6 O dzz
# 171 -3.288036 6 O dxx 167 -3.119273 6 O s
# 182 -2.720734 6 O dzz 180 -2.706456 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781864D+01
# MO Center= -1.4D+00, -7.6D-01, 7.7D-03, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.626629 5 O s 134 6.568233 5 O s
# 43 5.846179 2 C s 138 -3.904198 5 O s
# 142 -3.304917 5 O dxx 147 -3.314383 5 O dzz
# 145 -3.297425 5 O dyy 14 -3.019194 1 C s
# 148 -2.796692 5 O dxx 153 -2.776326 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602170D+01
# MO Center= 7.8D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.226746 4 Cl px 94 3.201594 4 Cl px
# 100 -2.306215 4 Cl px 103 1.267189 4 Cl px
# 99 -1.158238 4 Cl pz 96 -1.149206 4 Cl pz
# 102 0.827937 4 Cl pz 106 -0.618927 4 Cl px
# 98 0.470873 4 Cl py 95 0.467244 4 Cl py
#
# Vector 245 Occ=0.000000D+00 E= 2.615018D+01
# MO Center= 7.8D-02, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.474248 2 C s 99 -3.264709 4 Cl pz
# 96 -3.243006 4 Cl pz 102 2.355065 4 Cl pz
# 72 -2.025025 3 C s 14 -1.851021 1 C s
# 39 -1.839202 2 C s 105 -1.329737 4 Cl pz
# 97 -1.116401 4 Cl px 94 -1.109053 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717857D+01
# MO Center= 8.7D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.521301 4 Cl py 98 3.511235 4 Cl py
# 101 -2.751957 4 Cl py 104 2.018223 4 Cl py
# 39 1.762192 2 C s 68 1.748470 3 C s
# 93 -1.149835 4 Cl s 70 0.902903 3 C py
# 92 0.782898 4 Cl s 10 -0.717808 1 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.504458D+01
# MO Center= 4.2D-01, -2.4D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.712088 3 C s 64 5.184415 3 C s
# 39 4.345307 2 C s 60 -4.225739 3 C s
# 43 -3.501194 2 C s 14 3.059673 1 C s
# 85 -2.877513 3 C dyy 87 -2.721599 3 C dzz
# 82 -2.707574 3 C dxx 79 -2.612396 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550679D+01
# MO Center= 5.0D-01, -6.4D-01, -6.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.315899 1 C s 39 6.837987 2 C s
# 6 4.681629 1 C s 2 -3.856766 1 C s
# 68 -3.636025 3 C s 14 3.567481 1 C s
# 43 -3.069310 2 C s 24 -2.662339 1 C dxx
# 29 -2.660163 1 C dzz 27 -2.481587 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587711D+01
# MO Center= 1.9D-01, -7.2D-01, -1.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.637254 2 C s 10 -7.092555 1 C s
# 68 -3.850334 3 C s 31 -3.744418 2 C s
# 35 3.756470 2 C s 56 -3.018755 2 C dyy
# 53 -2.886421 2 C dxx 58 -2.832300 2 C dzz
# 2 2.441803 1 C s 50 -2.321311 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731052D+01
# MO Center= 8.7D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.937778 6 O s 159 5.145856 6 O s
# 14 4.828434 1 C s 43 -4.503554 2 C s
# 155 -4.180658 6 O s 167 -3.251940 6 O s
# 154 2.607906 6 O s 180 -2.374696 6 O dyy
# 182 -2.383019 6 O dzz 177 -2.355876 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771801D+01
# MO Center= -1.3D+00, -8.2D-01, -1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.494286 2 C s 134 6.475884 5 O s
# 130 5.108062 5 O s 14 -4.378241 1 C s
# 138 -4.257319 5 O s 126 -4.212798 5 O s
# 125 2.614913 5 O s 148 -2.509393 5 O dxx
# 151 -2.466572 5 O dyy 153 -2.471550 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211141D+02
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766592 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201159 4 Cl s
# 92 1.088511 4 Cl s 91 0.776491 4 Cl s
# 113 -0.623583 4 Cl dxx 116 -0.624985 4 Cl dyy
# 118 -0.623506 4 Cl dzz 119 -0.469060 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.04292590 y = 0.10916947 z = 0.04843499
#
# moments of inertia (a.u.)
# ------------------
# 1222.701743187103 -43.460974517863 21.128992021933
# -43.460974517863 722.526951258805 -447.609238322673
# 21.128992021933 -447.609238322673 868.572765625465
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.218067 0.634249 0.634249 -1.050430
# 1 0 1 0 0.138294 -0.293872 -0.293872 0.726037
# 1 0 0 1 0.599113 -0.350736 -0.350736 1.300585
#
# 2 2 0 0 -31.921864 -70.135498 -70.135498 108.349132
# 2 1 1 0 -1.129367 -10.721356 -10.721356 20.313345
# 2 1 0 1 2.890451 5.729738 5.729738 -8.569025
# 2 0 2 0 -36.671711 -192.891790 -192.891790 349.111868
# 2 0 1 1 -3.905257 -114.691416 -114.691416 225.477575
# 2 0 0 2 -34.584399 -164.393116 -164.393116 294.201832
#
# Line search:
# step= 1.00 grad=-2.6D-06 hess= 9.6D-07 energy= -729.302491 mode=accept
# new step= 1.00 predicted energy= -729.302491
#
# --------
# Step 13
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.66294021 -0.65896539 -1.15657928
# 2 C 6.0000 -0.03529282 -0.82534112 0.19056503
# 3 C 6.0000 0.46737330 0.10445711 1.28176047
# 4 Cl 17.0000 0.07719326 1.85304548 0.92816106
# 5 O 8.0000 -1.45003296 -0.74757554 0.02833830
# 6 O 8.0000 0.21025468 -1.63105244 -2.08424327
# 7 H 1.0000 1.73736266 -0.80983083 -1.04476649
# 8 H 1.0000 0.50291181 0.35472999 -1.53854362
# 9 H 1.0000 0.15216639 -1.84401660 0.54132513
# 10 H 1.0000 1.54637176 0.04747991 1.39214013
# 11 H 1.0000 -0.01547317 -0.11467318 2.22822982
# 12 H 1.0000 -1.69020936 0.18304890 -0.06167029
# 13 H 1.0000 -0.75317696 -1.62618890 -2.05445027
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.5218174749
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -1.0504298980 0.7260369974 1.3005850305
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 4785.7
# Time prior to 1st pass: 4785.8
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024908509 -1.04D+03 2.73D-06 8.41D-08 4819.2
# d= 0,ls=0.0,diis 2 -729.3024908378 1.31D-08 3.52D-06 2.32D-07 4852.7
#
#
# Total DFT energy = -729.302490837793
# One electron energy = -1616.316918125973
# Coulomb energy = 641.869310095286
# Exchange-Corr. energy = -64.376700282039
# Nuclear repulsion energy = 309.521817474933
#
# Numeric. integr. density = 57.999969782471
#
# Total iterative time = 67.0s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015599D+02
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915298D+01
# MO Center= -1.4D+00, -7.5D-01, 2.8D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037235 5 O s 43 0.034828 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913413D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.038117 2 C s 163 0.034524 6 O s
# 14 0.034336 1 C s
#
# Vector 4 Occ=2.000000D+00 E=-1.025329D+01
# MO Center= 4.4D-01, 5.2D-02, 1.2D+00, r^2= 1.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.549155 3 C s 60 0.440377 3 C s
# 30 0.133810 2 C s 31 0.107287 2 C s
# 68 0.063683 3 C s 64 0.029646 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025277D+01
# MO Center= -7.2D-03, -7.7D-01, 2.5D-01, r^2= 1.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.549255 2 C s 31 0.440090 2 C s
# 59 -0.133860 3 C s 60 -0.107241 3 C s
# 39 0.086243 2 C s 68 -0.026754 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023023D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453001 1 C s
# 10 0.071461 1 C s 6 0.028625 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473985D+00
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.238218D+00
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.182550 4 Cl py 98 0.319775 4 Cl py
# 94 -0.264246 4 Cl px 96 -0.230693 4 Cl pz
# 97 -0.071453 4 Cl px 99 -0.062378 4 Cl pz
# 101 0.050790 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228980D+00
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.897757 4 Cl px 96 0.770416 4 Cl pz
# 95 0.350913 4 Cl py 97 0.242683 4 Cl px
# 99 0.208262 4 Cl pz 98 0.094862 4 Cl py
# 100 0.037933 4 Cl px 102 0.032544 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228544D+00
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.935883 4 Cl pz 94 -0.804248 4 Cl px
# 99 0.252987 4 Cl pz 97 -0.217403 4 Cl px
# 102 0.039505 4 Cl pz 100 -0.033953 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057378D+00
# MO Center= -9.3D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.448341 5 O s 134 0.296436 5 O s
# 159 0.203785 6 O s 35 0.159477 2 C s
# 126 -0.151848 5 O s 163 0.132333 6 O s
# 125 -0.098510 5 O s 6 0.092601 1 C s
# 233 0.079474 12 H s 155 -0.069309 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026238D+00
# MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469227 6 O s 163 0.302095 6 O s
# 130 -0.233008 5 O s 155 -0.157781 6 O s
# 134 -0.155190 5 O s 6 0.124023 1 C s
# 154 -0.102306 6 O s 43 -0.101050 2 C s
# 243 0.083068 13 H s 126 0.078509 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.724012D-01
# MO Center= 1.8D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.556743 4 Cl s 91 -0.311862 4 Cl s
# 64 0.270031 3 C s 93 0.211490 4 Cl s
# 90 -0.172864 4 Cl s 130 -0.101873 5 O s
# 109 0.095372 4 Cl s 60 -0.094803 3 C s
# 35 0.087208 2 C s 89 0.084666 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754403D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.342431 4 Cl s 35 -0.306416 2 C s
# 6 -0.210664 1 C s 91 -0.190527 4 Cl s
# 64 -0.169374 3 C s 43 0.143804 2 C s
# 93 0.143698 4 Cl s 130 0.136097 5 O s
# 159 0.111096 6 O s 31 0.108401 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.935851D-01
# MO Center= 4.4D-01, -2.6D-01, -7.8D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318414 1 C s 64 -0.291841 3 C s
# 92 0.232484 4 Cl s 91 -0.130622 4 Cl s
# 159 -0.127815 6 O s 93 0.121623 4 Cl s
# 68 -0.113193 3 C s 2 -0.110008 1 C s
# 38 -0.109585 2 C pz 60 0.099910 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.280217D-01
# MO Center= -1.6D-01, -5.1D-01, 1.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252267 2 C s 64 -0.205808 3 C s
# 43 -0.178439 2 C s 6 -0.168446 1 C s
# 92 0.157641 4 Cl s 131 0.140891 5 O px
# 132 -0.128413 5 O py 234 -0.101798 12 H s
# 93 0.098213 4 Cl s 127 0.095738 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.408041D-01
# MO Center= -2.4D-02, -8.7D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.207134 6 O px 156 0.143248 6 O px
# 43 0.137338 2 C s 164 0.133890 6 O px
# 244 -0.129862 13 H s 132 -0.121059 5 O py
# 8 -0.115500 1 C py 9 -0.112599 1 C pz
# 37 -0.112318 2 C py 67 0.107905 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.106750D-01
# MO Center= -1.5D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.168000 5 O px 36 0.156115 2 C px
# 135 -0.129064 5 O px 132 0.119299 5 O py
# 127 -0.114093 5 O px 234 0.112928 12 H s
# 8 -0.108204 1 C py 32 0.106829 2 C px
# 194 -0.104865 8 H s 204 0.097546 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.018988D-01
# MO Center= 1.4D-01, -2.8D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.206420 3 C px 214 0.162948 10 H s
# 61 0.146436 3 C px 14 -0.129091 1 C s
# 69 0.126139 3 C px 38 -0.121275 2 C pz
# 134 0.120428 5 O s 213 0.120873 10 H s
# 37 -0.116299 2 C py 132 -0.110202 5 O py
#
# Vector 20 Occ=2.000000D+00 E=-4.628452D-01
# MO Center= 2.2D-01, -3.8D-01, -3.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.151266 4 Cl py 8 0.143357 1 C py
# 160 -0.139914 6 O px 67 0.113608 3 C pz
# 162 -0.108638 6 O pz 7 0.105075 1 C px
# 194 0.102773 8 H s 4 0.099181 1 C py
# 224 0.099269 11 H s 244 0.098818 13 H s
#
# Vector 21 Occ=2.000000D+00 E=-4.593527D-01
# MO Center= 1.5D-01, -4.2D-01, 1.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.156424 3 C pz 224 0.144638 11 H s
# 162 0.128101 6 O pz 7 -0.122946 1 C px
# 65 -0.111647 3 C px 63 0.109148 3 C pz
# 71 0.109047 3 C pz 223 0.108836 11 H s
# 166 0.106463 6 O pz 38 -0.105871 2 C pz
#
# Vector 22 Occ=2.000000D+00 E=-4.357384D-01
# MO Center= 5.4D-01, -1.9D-01, -3.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.224617 4 Cl py 161 0.171149 6 O py
# 7 -0.156151 1 C px 184 -0.147735 7 H s
# 95 -0.146578 4 Cl py 66 -0.134678 3 C py
# 165 0.135082 6 O py 9 -0.133604 1 C pz
# 93 0.126708 4 Cl s 157 0.116168 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042553D-01
# MO Center= -1.7D-01, -1.2D-01, 2.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.270032 4 Cl py 131 0.190407 5 O px
# 95 -0.175335 4 Cl py 135 0.156246 5 O px
# 101 0.130929 4 Cl py 127 0.129470 5 O px
# 107 0.126473 4 Cl py 93 0.116633 4 Cl s
# 161 -0.114685 6 O py 66 -0.105329 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.667609D-01
# MO Center= -3.3D-01, -6.5D-01, -1.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.261530 2 C s 72 -0.203869 3 C s
# 132 0.192530 5 O py 204 0.161882 9 H s
# 37 -0.160137 2 C py 162 -0.156584 6 O pz
# 136 0.155142 5 O py 134 -0.151268 5 O s
# 166 -0.139031 6 O pz 128 0.135291 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.543187D-01
# MO Center= -1.2D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.186259 6 O px 163 -0.186233 6 O s
# 133 0.176339 5 O pz 162 0.162857 6 O pz
# 137 0.160279 5 O pz 164 -0.142651 6 O px
# 166 0.140007 6 O pz 159 -0.132346 6 O s
# 156 -0.131013 6 O px 161 0.126603 6 O py
#
# Vector 26 Occ=2.000000D+00 E=-3.282131D-01
# MO Center= -4.1D-02, 1.2D+00, 7.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.409785 2 C s 105 0.406619 4 Cl pz
# 108 0.282732 4 Cl pz 96 -0.253156 4 Cl pz
# 103 0.230176 4 Cl px 102 0.191657 4 Cl pz
# 72 -0.181224 3 C s 106 0.162115 4 Cl px
# 104 0.157455 4 Cl py 14 -0.146629 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.213196D-01
# MO Center= 1.1D-01, 1.3D+00, 6.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.420965 4 Cl px 106 0.291405 4 Cl px
# 105 -0.283559 4 Cl pz 94 -0.261423 4 Cl px
# 100 0.198248 4 Cl px 108 -0.198202 4 Cl pz
# 96 0.176602 4 Cl pz 102 -0.134162 4 Cl pz
# 196 0.113863 8 H s 224 0.101629 11 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.146734D-01
# MO Center= -5.0D-01, -4.6D-01, -2.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.303860 5 O pz 137 0.293626 5 O pz
# 129 0.210254 5 O pz 72 0.202748 3 C s
# 103 -0.200003 4 Cl px 43 -0.170257 2 C s
# 161 -0.159923 6 O py 106 -0.141078 4 Cl px
# 165 -0.138509 6 O py 94 0.123629 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.804466D-01
# MO Center= 5.8D-02, -9.5D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.281818 2 C s 162 0.249821 6 O pz
# 166 0.245165 6 O pz 161 -0.223175 6 O py
# 165 -0.208838 6 O py 14 -0.207169 1 C s
# 158 0.173011 6 O pz 105 0.158642 4 Cl pz
# 157 -0.153753 6 O py 137 -0.144319 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.870887D-02
# MO Center= 2.4D-01, 6.8D-01, 9.9D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.800260 3 C s 109 -2.208633 4 Cl s
# 43 -1.199091 2 C s 74 1.102676 3 C py
# 111 0.879422 4 Cl py 216 -0.783208 10 H s
# 196 0.601067 8 H s 68 0.562550 3 C s
# 45 -0.535090 2 C py 226 -0.495883 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.578393D-02
# MO Center= 2.8D-01, -1.9D-01, 7.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.334089 1 C s 72 3.122096 3 C s
# 43 -1.484797 2 C s 226 -1.197365 11 H s
# 206 -0.939778 9 H s 216 -0.926770 10 H s
# 45 -0.777672 2 C py 196 -0.707971 8 H s
# 186 -0.539032 7 H s 236 -0.495605 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.215553D-03
# MO Center= -4.2D-01, -4.0D-02, -5.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.592639 10 H s 72 1.245892 3 C s
# 109 -1.095808 4 Cl s 73 -1.040560 3 C px
# 246 -1.010546 13 H s 46 -0.934834 2 C pz
# 236 -0.867871 12 H s 111 0.626142 4 Cl py
# 196 -0.599296 8 H s 186 0.586467 7 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.145919D-02
# MO Center= 5.0D-01, -4.9D-01, 4.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.922851 1 C s 226 2.623353 11 H s
# 43 -2.467917 2 C s 186 -1.881685 7 H s
# 72 -1.357395 3 C s 73 1.131629 3 C px
# 45 -0.980898 2 C py 216 -0.922448 10 H s
# 206 -0.896813 9 H s 236 0.786229 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.337226D-02
# MO Center= 3.7D-01, -1.3D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.945779 9 H s 45 2.337716 2 C py
# 43 -1.947397 2 C s 216 -1.253058 10 H s
# 196 -0.949544 8 H s 186 -0.876905 7 H s
# 205 0.768117 9 H s 73 0.657033 3 C px
# 236 -0.633670 12 H s 44 -0.575682 2 C px
#
# Vector 35 Occ=0.000000D+00 E= 3.521211D-02
# MO Center= 2.4D-01, 5.3D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.477129 1 C s 43 -7.970774 2 C s
# 196 -4.093942 8 H s 226 -3.399325 11 H s
# 216 2.951170 10 H s 45 -1.950223 2 C py
# 72 1.940122 3 C s 73 -1.821826 3 C px
# 236 1.615848 12 H s 15 -1.376874 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.778056D-02
# MO Center= 6.6D-01, -3.4D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.307309 2 C s 72 -11.633391 3 C s
# 216 3.263556 10 H s 186 -2.900710 7 H s
# 75 2.638886 3 C pz 45 2.187621 2 C py
# 246 1.714728 13 H s 15 1.594873 1 C px
# 109 1.341205 4 Cl s 236 -1.259671 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.781016D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.994931 9 H s 186 3.898293 7 H s
# 43 3.462287 2 C s 196 -3.411167 8 H s
# 226 3.236820 11 H s 45 -2.755715 2 C py
# 14 -2.451138 1 C s 75 -1.573309 3 C pz
# 16 1.412091 1 C py 17 -1.384583 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.346605D-02
# MO Center= 5.1D-01, -3.1D-01, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.107947 3 C s 43 -8.773013 2 C s
# 44 -2.740986 2 C px 75 -2.504126 3 C pz
# 186 -2.383158 7 H s 15 2.056612 1 C px
# 45 -1.872816 2 C py 109 -1.818547 4 Cl s
# 196 1.721151 8 H s 73 -1.479168 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.095945D-02
# MO Center= 2.1D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.728727 3 C s 109 -4.453414 4 Cl s
# 43 -2.910616 2 C s 111 2.415453 4 Cl py
# 74 2.264304 3 C py 73 -1.454138 3 C px
# 226 -1.421313 11 H s 44 1.312779 2 C px
# 196 -1.301891 8 H s 206 1.234051 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.057181D-02
# MO Center= 2.5D-01, -3.4D-01, 2.7D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.754969 2 C s 14 -8.853950 1 C s
# 72 -7.077522 3 C s 45 5.216132 2 C py
# 206 3.575303 9 H s 75 2.654315 3 C pz
# 17 -2.613376 1 C pz 138 -2.591350 5 O s
# 73 2.218268 3 C px 15 2.075020 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.042540D-02
# MO Center= -1.1D-01, 3.3D-01, -1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.879761 1 C s 43 -4.762888 2 C s
# 15 -3.619749 1 C px 17 3.410670 1 C pz
# 46 2.483354 2 C pz 167 -2.370817 6 O s
# 72 -2.012800 3 C s 206 -1.946432 9 H s
# 75 1.661179 3 C pz 138 -1.645741 5 O s
#
# Vector 42 Occ=0.000000D+00 E= 9.551250D-02
# MO Center= -1.4D-01, -4.5D-01, -8.6D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.700830 2 C s 14 -8.969717 1 C s
# 72 -8.097581 3 C s 75 4.280240 3 C pz
# 16 2.884630 1 C py 167 2.413782 6 O s
# 186 2.394637 7 H s 216 -2.343077 10 H s
# 246 2.067233 13 H s 44 2.036399 2 C px
#
# Vector 43 Occ=0.000000D+00 E= 1.001790D-01
# MO Center= 2.8D-01, -3.2D-01, 5.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.343145 7 H s 206 -4.355596 9 H s
# 14 4.253703 1 C s 43 3.762148 2 C s
# 216 -3.029485 10 H s 72 -2.602974 3 C s
# 109 2.533072 4 Cl s 75 2.507922 3 C pz
# 15 -2.262249 1 C px 17 2.219717 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089640D-01
# MO Center= 9.1D-01, -2.5D-01, 7.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.802095 3 C s 43 4.790310 2 C s
# 206 -3.372786 9 H s 45 -3.139179 2 C py
# 186 -2.938253 7 H s 15 2.704159 1 C px
# 14 -2.274368 1 C s 226 -2.149693 11 H s
# 216 -2.045959 10 H s 73 1.572210 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.121464D-01
# MO Center= -6.9D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -8.317895 3 C s 43 7.675658 2 C s
# 44 2.880616 2 C px 236 2.703578 12 H s
# 14 -2.566231 1 C s 110 1.811426 4 Cl px
# 206 -1.654440 9 H s 112 1.635964 4 Cl pz
# 109 1.288245 4 Cl s 73 -0.831683 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164282D-01
# MO Center= 7.5D-01, 1.5D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.500678 3 C s 43 -6.786459 2 C s
# 16 -3.545909 1 C py 14 3.507131 1 C s
# 216 -3.023288 10 H s 196 2.931752 8 H s
# 109 -2.753050 4 Cl s 186 -2.689313 7 H s
# 236 1.806917 12 H s 206 -1.670174 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.197510D-01
# MO Center= 2.7D-02, -1.1D+00, -9.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.923310 2 C s 72 -17.791308 3 C s
# 46 9.657281 2 C pz 45 7.206123 2 C py
# 74 5.492832 3 C py 73 5.099929 3 C px
# 216 -3.849319 10 H s 14 -3.556195 1 C s
# 186 2.490528 7 H s 109 -2.424207 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 1.261585D-01
# MO Center= 1.1D+00, -4.0D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.116625 3 C s 73 -5.467059 3 C px
# 226 -5.432237 11 H s 14 -5.155946 1 C s
# 216 4.925461 10 H s 45 -4.400945 2 C py
# 186 4.295289 7 H s 206 -3.917770 9 H s
# 43 3.196087 2 C s 44 2.969240 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.281844D-01
# MO Center= 1.3D-01, 1.4D-01, 2.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 -4.615874 8 H s 206 4.479611 9 H s
# 45 4.251546 2 C py 46 -4.178565 2 C pz
# 226 -3.788165 11 H s 73 -3.503666 3 C px
# 109 3.465384 4 Cl s 74 -3.409348 3 C py
# 43 3.147661 2 C s 17 -3.012686 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.382043D-01
# MO Center= 2.7D-02, 5.4D-01, -8.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.505379 1 C s 43 -22.728633 2 C s
# 46 9.635750 2 C pz 196 -8.529555 8 H s
# 15 -5.258844 1 C px 45 -3.540994 2 C py
# 74 3.167928 3 C py 167 -3.073747 6 O s
# 236 2.294149 12 H s 17 2.210227 1 C pz
#
# Vector 51 Occ=0.000000D+00 E= 1.440643D-01
# MO Center= 3.9D-01, -7.6D-01, 8.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.434218 2 C s 72 -31.737997 3 C s
# 206 -7.554728 9 H s 109 7.392147 4 Cl s
# 14 -5.109018 1 C s 226 4.807683 11 H s
# 44 4.360655 2 C px 196 -3.660056 8 H s
# 46 3.461883 2 C pz 17 -3.075441 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.498672D-01
# MO Center= 8.2D-01, -6.4D-01, 3.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.388060 3 C s 14 -16.336250 1 C s
# 45 -7.690399 2 C py 186 7.626424 7 H s
# 43 -7.095343 2 C s 46 -6.902682 2 C pz
# 75 -6.912296 3 C pz 17 -5.994973 1 C pz
# 216 -5.903191 10 H s 226 5.912530 11 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.651747D-01
# MO Center= 1.2D-01, -3.7D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.591103 2 C s 14 18.454128 1 C s
# 72 -8.313453 3 C s 46 7.531400 2 C pz
# 109 7.362921 4 Cl s 17 5.270509 1 C pz
# 138 4.192198 5 O s 45 -3.950870 2 C py
# 75 3.367520 3 C pz 226 -2.825015 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.743535D-01
# MO Center= 3.2D-01, -9.7D-02, 1.7D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.350914 2 C s 14 -20.846850 1 C s
# 72 -11.929274 3 C s 44 6.387439 2 C px
# 75 5.710287 3 C pz 74 5.582232 3 C py
# 17 -4.901637 1 C pz 109 -4.791858 4 Cl s
# 196 -4.759411 8 H s 10 -3.510665 1 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.771031D-01
# MO Center= 4.8D-01, -2.0D-01, 3.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.719651 2 C s 109 -14.767786 4 Cl s
# 14 -13.064651 1 C s 74 7.860593 3 C py
# 44 7.033440 2 C px 72 6.104018 3 C s
# 17 -5.089198 1 C pz 196 -4.746906 8 H s
# 111 4.523993 4 Cl py 73 -4.278694 3 C px
#
# Vector 56 Occ=0.000000D+00 E= 1.842383D-01
# MO Center= 2.4D-02, -9.5D-01, -8.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.624984 2 C s 14 -17.998231 1 C s
# 72 -13.083926 3 C s 45 8.241188 2 C py
# 15 5.244688 1 C px 186 -5.050131 7 H s
# 17 -4.248847 1 C pz 206 3.625423 9 H s
# 196 3.537377 8 H s 16 -2.599081 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.014591D-01
# MO Center= -1.5D-01, -4.4D-01, -3.3D-02, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.213818 2 C s 72 -16.884363 3 C s
# 46 4.842385 2 C pz 73 4.642164 3 C px
# 14 -4.325650 1 C s 75 4.146356 3 C pz
# 45 3.777158 2 C py 216 -3.292291 10 H s
# 74 3.155283 3 C py 196 3.009711 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.176137D-01
# MO Center= 1.9D-01, -4.5D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.096792 2 C s 72 -20.367293 3 C s
# 74 7.455453 3 C py 45 6.825422 2 C py
# 109 -6.661354 4 Cl s 14 -4.951930 1 C s
# 75 4.796398 3 C pz 46 4.367949 2 C pz
# 44 3.926171 2 C px 10 3.358923 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.239740D-01
# MO Center= -3.7D-01, -2.2D-01, -2.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -26.626027 2 C s 14 24.884118 1 C s
# 72 16.699651 3 C s 109 -7.551929 4 Cl s
# 46 6.325596 2 C pz 39 5.233274 2 C s
# 17 4.857028 1 C pz 45 -4.103300 2 C py
# 15 -3.948487 1 C px 235 3.401680 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.291052D-01
# MO Center= -2.3D-01, -7.4D-01, -6.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.353545 1 C s 43 -17.226575 2 C s
# 46 7.618325 2 C pz 72 -6.458255 3 C s
# 17 5.352111 1 C pz 109 -3.375346 4 Cl s
# 45 3.148065 2 C py 39 -2.671595 2 C s
# 75 2.572675 3 C pz 205 2.469961 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.382807D-01
# MO Center= 5.0D-02, -7.5D-01, -7.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.083997 3 C s 43 15.561522 2 C s
# 14 -9.600099 1 C s 10 -5.777126 1 C s
# 46 5.666958 2 C pz 73 5.495223 3 C px
# 226 4.598852 11 H s 39 4.298648 2 C s
# 109 3.222274 4 Cl s 74 3.088039 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.491403D-01
# MO Center= 2.2D-01, -2.7D-01, 1.8D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.822921 1 C s 43 -23.842272 2 C s
# 72 9.236007 3 C s 68 6.195682 3 C s
# 45 -5.520954 2 C py 39 -4.353329 2 C s
# 17 4.196985 1 C pz 15 -3.815784 1 C px
# 109 3.304514 4 Cl s 46 3.005944 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.555870D-01
# MO Center= -2.0D-01, -7.2D-01, -6.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.959496 3 C s 43 -18.025295 2 C s
# 109 -7.040682 4 Cl s 75 -5.641413 3 C pz
# 45 -4.931967 2 C py 44 -3.362180 2 C px
# 215 -2.270462 10 H s 39 -2.084170 2 C s
# 138 2.094548 5 O s 140 2.023368 5 O py
#
# Vector 64 Occ=0.000000D+00 E= 2.682352D-01
# MO Center= 2.9D-02, -9.3D-01, 4.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 24.379340 3 C s 14 -16.654977 1 C s
# 109 -7.746409 4 Cl s 46 -6.955698 2 C pz
# 206 6.989671 9 H s 45 6.444781 2 C py
# 43 -4.874125 2 C s 205 4.289415 9 H s
# 216 -4.050765 10 H s 75 -3.930183 3 C pz
#
# Vector 65 Occ=0.000000D+00 E= 2.695349D-01
# MO Center= -9.8D-03, -2.9D-01, -8.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 28.890322 3 C s 14 -25.115894 1 C s
# 109 -8.800172 4 Cl s 46 -6.595186 2 C pz
# 75 -5.256768 3 C pz 17 -5.215813 1 C pz
# 195 4.355086 8 H s 215 -2.987328 10 H s
# 196 2.945084 8 H s 10 -2.727158 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.914852D-01
# MO Center= 1.9D-01, -7.8D-01, -8.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 35.727392 3 C s 43 -24.989439 2 C s
# 109 -13.669873 4 Cl s 45 -5.827053 2 C py
# 15 -5.067872 1 C px 73 -4.771212 3 C px
# 75 -4.473329 3 C pz 225 -3.660992 11 H s
# 186 3.623858 7 H s 74 3.531559 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014262D-01
# MO Center= 2.6D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.824822 2 C s 14 -12.733898 1 C s
# 72 -8.493591 3 C s 17 -7.641886 1 C pz
# 44 6.775922 2 C px 74 5.260592 3 C py
# 196 -5.224122 8 H s 186 4.748106 7 H s
# 46 4.217215 2 C pz 15 -3.806487 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154698D-01
# MO Center= 2.0D-02, -7.4D-01, -3.2D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.699451 3 C s 109 -11.185991 4 Cl s
# 43 10.568414 2 C s 45 6.284766 2 C py
# 14 -5.530559 1 C s 46 -5.255319 2 C pz
# 206 4.299058 9 H s 215 -3.662616 10 H s
# 44 3.593508 2 C px 185 -3.393434 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.470508D-01
# MO Center= -3.5D-01, -1.7D+00, -3.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -21.760114 2 C s 14 21.430553 1 C s
# 45 8.996383 2 C py 46 8.001361 2 C pz
# 206 7.351816 9 H s 72 -4.966606 3 C s
# 140 -4.713331 5 O py 235 4.485841 12 H s
# 205 4.307330 9 H s 186 -3.680898 7 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.481535D-01
# MO Center= -2.9D-01, -8.2D-01, 3.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.928144 2 C s 138 -8.888097 5 O s
# 186 -6.617975 7 H s 45 5.860068 2 C py
# 14 5.701196 1 C s 15 5.164801 1 C px
# 16 -4.966173 1 C py 109 -4.940972 4 Cl s
# 39 3.915624 2 C s 44 -3.534539 2 C px
#
# Vector 71 Occ=0.000000D+00 E= 3.537186D-01
# MO Center= -4.7D-01, -9.4D-01, -1.1D+00, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.198708 2 C s 72 -12.504155 3 C s
# 167 12.375750 6 O s 14 -7.128175 1 C s
# 245 -6.707445 13 H s 138 5.988571 5 O s
# 46 5.474994 2 C pz 15 4.306587 1 C px
# 235 -4.071429 12 H s 45 3.896381 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 3.729107D-01
# MO Center= -1.1D-01, -3.6D-01, -2.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.909403 2 C s 14 -20.694173 1 C s
# 138 -12.031391 5 O s 45 8.823253 2 C py
# 167 6.678235 6 O s 109 -5.269352 4 Cl s
# 206 4.964603 9 H s 46 -4.426428 2 C pz
# 73 -4.434743 3 C px 72 -4.245070 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 3.819542D-01
# MO Center= 1.7D-01, 1.1D+00, 5.3D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.436330 3 C s 39 -9.137603 2 C s
# 14 -6.776472 1 C s 46 -4.582633 2 C pz
# 44 -2.928749 2 C px 35 2.695806 2 C s
# 196 2.493265 8 H s 74 -2.301277 3 C py
# 43 2.192149 2 C s 109 -2.099410 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.969854D-01
# MO Center= 4.6D-02, 4.5D-01, -2.0D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.249495 1 C s 138 -6.017494 5 O s
# 39 5.277082 2 C s 72 5.013826 3 C s
# 109 -4.381518 4 Cl s 196 -3.730853 8 H s
# 15 -3.361685 1 C px 68 -3.043723 3 C s
# 46 2.869950 2 C pz 195 -2.533817 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081356D-01
# MO Center= 1.2D-01, 7.0D-01, 4.5D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.860758 1 C s 43 -10.416272 2 C s
# 45 -8.578710 2 C py 196 -5.710495 8 H s
# 73 -5.166133 3 C px 206 -4.843880 9 H s
# 39 4.732806 2 C s 15 -4.595940 1 C px
# 16 4.136581 1 C py 10 4.027955 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 4.255840D-01
# MO Center= 1.0D-01, 5.8D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.022883 2 C s 109 -7.641234 4 Cl s
# 14 -6.081868 1 C s 72 5.367205 3 C s
# 68 4.612799 3 C s 138 -3.749019 5 O s
# 45 3.442592 2 C py 74 3.289324 3 C py
# 215 -2.877923 10 H s 206 2.221277 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.378401D-01
# MO Center= 1.7D-01, 5.6D-01, 5.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.066011 2 C s 68 -6.518695 3 C s
# 43 -5.751344 2 C s 72 5.104717 3 C s
# 10 -4.286563 1 C s 46 -3.115733 2 C pz
# 14 -3.028379 1 C s 75 -3.014344 3 C pz
# 235 -2.810156 12 H s 138 2.451567 5 O s
#
# Vector 78 Occ=0.000000D+00 E= 4.532810D-01
# MO Center= 1.8D-01, 1.0D+00, 7.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.274498 1 C s 72 -10.791025 3 C s
# 43 -8.985437 2 C s 109 8.124711 4 Cl s
# 68 -5.015995 3 C s 45 -3.083501 2 C py
# 10 2.855124 1 C s 167 -2.754909 6 O s
# 138 2.679664 5 O s 46 2.355197 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.634103D-01
# MO Center= -1.6D-01, 8.3D-01, -1.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.120095 3 C s 68 5.982680 3 C s
# 43 -5.313996 2 C s 39 -4.202688 2 C s
# 138 3.767062 5 O s 235 -3.496087 12 H s
# 109 -2.432104 4 Cl s 64 -1.615967 3 C s
# 185 1.622569 7 H s 108 -1.578586 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.657887D-01
# MO Center= -1.3D-01, 1.2D+00, 8.8D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.147198 2 C s 72 -8.221093 3 C s
# 68 -3.466359 3 C s 14 -3.306352 1 C s
# 75 3.083784 3 C pz 39 -2.947463 2 C s
# 226 -2.626815 11 H s 216 2.537243 10 H s
# 73 -2.483404 3 C px 10 2.294537 1 C s
#
# Vector 81 Occ=0.000000D+00 E= 4.746907D-01
# MO Center= 2.8D-01, -5.0D-01, -2.2D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.242136 1 C s 43 -13.255248 2 C s
# 10 12.411010 1 C s 167 -7.884199 6 O s
# 39 -5.717633 2 C s 196 -4.404678 8 H s
# 68 -4.205660 3 C s 6 -3.699452 1 C s
# 45 -3.135134 2 C py 195 -2.995786 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.961185D-01
# MO Center= 5.0D-01, 5.7D-01, 4.4D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.014380 2 C s 72 -12.052353 3 C s
# 14 -11.501373 1 C s 68 -6.334766 3 C s
# 109 4.573215 4 Cl s 10 -3.974869 1 C s
# 17 -3.868999 1 C pz 45 3.515425 2 C py
# 226 3.526947 11 H s 225 3.292250 11 H s
#
# Vector 83 Occ=0.000000D+00 E= 5.090117D-01
# MO Center= 4.5D-01, -3.8D-01, 3.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.863936 3 C s 43 -19.303000 2 C s
# 39 5.313094 2 C s 45 -4.703697 2 C py
# 68 -4.655463 3 C s 14 3.465120 1 C s
# 46 -2.885666 2 C pz 42 2.761598 2 C pz
# 109 -2.361511 4 Cl s 11 -2.272252 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.220824D-01
# MO Center= 6.1D-01, -1.6D-01, 3.6D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 36.074159 2 C s 14 -17.418340 1 C s
# 72 -14.201282 3 C s 10 -12.271668 1 C s
# 68 -6.236186 3 C s 45 5.482339 2 C py
# 39 4.554070 2 C s 74 3.619794 3 C py
# 138 -3.613071 5 O s 167 3.543240 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.259583D-01
# MO Center= -6.3D-03, -3.1D-01, 4.4D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.414506 1 C s 43 -6.110159 2 C s
# 72 5.966509 3 C s 235 4.135422 12 H s
# 14 3.798093 1 C s 138 -3.772023 5 O s
# 225 3.097837 11 H s 45 -2.570144 2 C py
# 39 -2.343134 2 C s 109 -2.260315 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.388107D-01
# MO Center= 3.5D-01, -3.5D-01, -1.4D-01, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.181066 1 C s 93 4.105526 4 Cl s
# 68 3.934824 3 C s 245 -3.700932 13 H s
# 39 3.296365 2 C s 216 2.957253 10 H s
# 72 -2.936019 3 C s 10 -2.422207 1 C s
# 43 -2.201188 2 C s 185 1.801064 7 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.473887D-01
# MO Center= 2.6D-01, -2.9D-01, -9.2D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.024514 2 C s 72 -11.970369 3 C s
# 14 -10.874010 1 C s 39 7.977010 2 C s
# 45 5.624977 2 C py 109 -3.883753 4 Cl s
# 68 -3.606407 3 C s 138 -2.760214 5 O s
# 185 -2.760027 7 H s 15 2.729409 1 C px
#
# Vector 88 Occ=0.000000D+00 E= 5.551358D-01
# MO Center= 9.5D-02, -3.9D-01, 1.9D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.176257 2 C s 14 -10.197241 1 C s
# 39 -7.564531 2 C s 109 -7.347798 4 Cl s
# 10 6.649196 1 C s 45 4.593763 2 C py
# 138 -4.376626 5 O s 42 3.495684 2 C pz
# 235 3.040783 12 H s 46 -2.929473 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.765190D-01
# MO Center= 6.1D-02, 2.9D-02, 4.4D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.082436 3 C s 68 10.686626 3 C s
# 109 -8.233609 4 Cl s 43 -7.956622 2 C s
# 10 -7.225848 1 C s 225 -4.540555 11 H s
# 215 -4.261542 10 H s 45 -3.976014 2 C py
# 235 3.847015 12 H s 93 -3.639027 4 Cl s
#
# Vector 90 Occ=0.000000D+00 E= 5.816895D-01
# MO Center= 5.4D-01, -3.7D-01, -5.7D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.972741 2 C s 39 -7.351630 2 C s
# 14 -7.040033 1 C s 72 -6.341623 3 C s
# 13 4.478973 1 C pz 45 3.166090 2 C py
# 15 3.129265 1 C px 195 2.888656 8 H s
# 40 -2.759297 2 C px 93 2.687531 4 Cl s
#
# Vector 91 Occ=0.000000D+00 E= 5.923287D-01
# MO Center= -1.6D-02, -3.5D-01, 5.7D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.731200 3 C s 43 8.958743 2 C s
# 68 8.527806 3 C s 14 -8.107616 1 C s
# 45 7.955546 2 C py 39 -7.470929 2 C s
# 93 -5.431472 4 Cl s 215 -4.827756 10 H s
# 46 -4.745251 2 C pz 138 -4.055742 5 O s
#
# Vector 92 Occ=0.000000D+00 E= 6.030265D-01
# MO Center= 5.6D-01, -5.9D-01, 5.6D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.252094 1 C s 10 12.013753 1 C s
# 43 -7.182640 2 C s 39 -4.101829 2 C s
# 185 -3.967588 7 H s 225 -3.614389 11 H s
# 138 -3.343626 5 O s 245 -3.177522 13 H s
# 72 2.947704 3 C s 6 -2.829524 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.181618D-01
# MO Center= 3.8D-02, -3.7D-01, 1.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.862140 2 C s 14 -11.015954 1 C s
# 72 -11.042740 3 C s 39 10.408018 2 C s
# 205 -6.095371 9 H s 93 -4.192061 4 Cl s
# 10 -3.971013 1 C s 206 -3.828186 9 H s
# 109 3.666913 4 Cl s 235 -3.303692 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.272234D-01
# MO Center= 3.4D-01, -1.0D-01, -1.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.797144 1 C s 43 -9.250778 2 C s
# 68 6.680515 3 C s 46 6.080935 2 C pz
# 72 -5.468476 3 C s 93 5.173923 4 Cl s
# 17 4.069939 1 C pz 42 -3.572388 2 C pz
# 109 -3.377004 4 Cl s 75 3.252640 3 C pz
#
# Vector 95 Occ=0.000000D+00 E= 6.446183D-01
# MO Center= 3.1D-01, -5.6D-01, -3.8D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.107889 3 C s 43 18.982534 2 C s
# 109 6.338458 4 Cl s 14 -4.083169 1 C s
# 75 3.745069 3 C pz 215 3.560109 10 H s
# 44 3.387242 2 C px 138 -3.245215 5 O s
# 11 -2.965171 1 C px 68 -2.794195 3 C s
#
# Vector 96 Occ=0.000000D+00 E= 6.514649D-01
# MO Center= 2.2D-01, 5.1D-02, -1.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.819709 1 C s 39 5.856378 2 C s
# 72 5.586536 3 C s 10 4.518682 1 C s
# 167 -4.532209 6 O s 195 -4.203351 8 H s
# 109 -3.897344 4 Cl s 205 -2.711594 9 H s
# 93 2.644641 4 Cl s 13 -2.172081 1 C pz
#
# Vector 97 Occ=0.000000D+00 E= 6.746378D-01
# MO Center= 1.8D-01, -7.3D-02, 8.2D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.505504 1 C s 39 14.193658 2 C s
# 43 -13.740652 2 C s 72 -10.120938 3 C s
# 109 8.514760 4 Cl s 93 -4.577034 4 Cl s
# 17 4.329838 1 C pz 74 -3.982297 3 C py
# 44 -3.687556 2 C px 35 -3.336902 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.904794D-01
# MO Center= 5.1D-02, -5.6D-01, -4.0D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.833425 1 C s 167 -9.245535 6 O s
# 68 7.059815 3 C s 138 -6.638854 5 O s
# 43 5.634712 2 C s 6 -4.039901 1 C s
# 40 -3.894363 2 C px 245 3.723486 13 H s
# 72 3.299710 3 C s 45 -3.085256 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.040236D-01
# MO Center= 9.6D-03, -3.6D-01, 6.2D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.926904 3 C s 43 -17.317584 2 C s
# 39 16.476811 2 C s 68 -9.221105 3 C s
# 138 -4.885996 5 O s 109 -4.663689 4 Cl s
# 46 -4.565574 2 C pz 35 -4.417859 2 C s
# 14 -4.245943 1 C s 75 -3.903839 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.275290D-01
# MO Center= -6.2D-02, -7.0D-01, -6.3D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.188075 2 C s 14 -7.633675 1 C s
# 10 6.223473 1 C s 72 -5.164523 3 C s
# 39 -3.057661 2 C s 45 2.725433 2 C py
# 17 -2.599239 1 C pz 46 -2.262378 2 C pz
# 235 -2.241655 12 H s 163 -2.188150 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.471537D-01
# MO Center= -7.7D-04, 8.7D-02, 6.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.552507 2 C s 43 -6.813203 2 C s
# 138 -6.790860 5 O s 14 6.518958 1 C s
# 72 4.279124 3 C s 10 4.249536 1 C s
# 167 -4.005183 6 O s 235 2.966883 12 H s
# 68 2.858401 3 C s 69 -2.430007 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.156911D-01
# MO Center= -3.5D-01, -1.1D-01, 1.9D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.888789 1 C s 39 -9.882471 2 C s
# 68 5.560958 3 C s 14 5.464760 1 C s
# 72 -4.621147 3 C s 43 -4.373101 2 C s
# 6 -2.860820 1 C s 167 -2.659892 6 O s
# 93 -2.208648 4 Cl s 109 2.101403 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.389318D-01
# MO Center= -2.6D-02, 3.6D-01, 4.1D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.121730 3 C s 43 6.800476 2 C s
# 93 -6.678500 4 Cl s 138 -4.429031 5 O s
# 45 3.859041 2 C py 68 3.327562 3 C s
# 41 2.895759 2 C py 92 2.595180 4 Cl s
# 167 2.473576 6 O s 40 -2.341140 2 C px
#
# Vector 104 Occ=0.000000D+00 E= 8.518153D-01
# MO Center= 3.0D-01, -2.3D-01, -2.2D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.355847 2 C s 10 -10.495200 1 C s
# 93 -5.754321 4 Cl s 72 -3.875933 3 C s
# 35 -3.280172 2 C s 68 3.040714 3 C s
# 6 2.567109 1 C s 13 -2.468346 1 C pz
# 43 2.367761 2 C s 92 2.151371 4 Cl s
#
# Vector 105 Occ=0.000000D+00 E= 8.582577D-01
# MO Center= -3.7D-02, 1.3D-01, 2.7D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.450990 3 C s 39 -7.830563 2 C s
# 14 4.336953 1 C s 45 -3.780873 2 C py
# 43 -3.676953 2 C s 64 -3.356620 3 C s
# 167 -2.988019 6 O s 41 -2.949875 2 C py
# 71 -2.397796 3 C pz 42 -2.121838 2 C pz
#
# Vector 106 Occ=0.000000D+00 E= 9.030608D-01
# MO Center= 1.2D-01, -6.8D-01, -3.0D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.344252 1 C s 43 -6.473440 2 C s
# 72 5.747391 3 C s 39 -4.974652 2 C s
# 14 4.235054 1 C s 42 3.770850 2 C pz
# 45 -3.212740 2 C py 6 -3.137582 1 C s
# 68 -3.089913 3 C s 167 -3.098320 6 O s
#
# Vector 107 Occ=0.000000D+00 E= 9.196479D-01
# MO Center= -1.2D-01, -4.7D-01, 4.7D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.914196 2 C s 68 -5.692509 3 C s
# 10 -5.252901 1 C s 138 -5.032916 5 O s
# 45 4.154119 2 C py 43 3.950040 2 C s
# 93 3.810017 4 Cl s 134 2.781082 5 O s
# 109 -2.611205 4 Cl s 41 2.589378 2 C py
#
# Vector 108 Occ=0.000000D+00 E= 9.353307D-01
# MO Center= 3.1D-01, -5.0D-01, -3.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.600618 2 C s 72 -5.046716 3 C s
# 14 -4.189341 1 C s 40 -2.470665 2 C px
# 167 2.477781 6 O s 93 2.411583 4 Cl s
# 134 -2.407870 5 O s 11 2.085115 1 C px
# 13 1.745764 1 C pz 71 1.706145 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.876039D-01
# MO Center= -2.0D-01, -8.7D-01, -6.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.257258 2 C s 72 5.694771 3 C s
# 109 -4.496923 4 Cl s 42 -3.268306 2 C pz
# 10 -3.238449 1 C s 138 -3.167567 5 O s
# 13 -2.809540 1 C pz 41 2.656794 2 C py
# 45 2.441770 2 C py 167 -2.356690 6 O s
#
# Vector 110 Occ=0.000000D+00 E= 1.002253D+00
# MO Center= 2.9D-01, -5.0D-01, -1.7D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.306644 3 C s 10 5.184972 1 C s
# 68 -3.919986 3 C s 43 -3.775334 2 C s
# 12 -3.607090 1 C py 134 -3.398165 5 O s
# 14 3.154312 1 C s 167 -2.855287 6 O s
# 69 2.624360 3 C px 41 2.220714 2 C py
#
# Vector 111 Occ=0.000000D+00 E= 1.026641D+00
# MO Center= -1.9D-01, -5.0D-01, -5.3D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.657731 2 C s 138 -6.156921 5 O s
# 14 -3.284072 1 C s 40 -3.080489 2 C px
# 167 -3.059241 6 O s 45 2.733567 2 C py
# 109 -2.630659 4 Cl s 72 2.510114 3 C s
# 46 -2.427749 2 C pz 71 -2.114038 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.039649D+00
# MO Center= -4.1D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.725996 2 C s 14 -8.911877 1 C s
# 39 4.860325 2 C s 10 -4.757012 1 C s
# 93 -3.873797 4 Cl s 46 -3.750426 2 C pz
# 163 2.928535 6 O s 134 -2.849290 5 O s
# 40 -2.520360 2 C px 135 -2.373971 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.076851D+00
# MO Center= 3.2D-01, -4.7D-01, -1.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.078372 2 C s 43 4.987076 2 C s
# 68 -3.690290 3 C s 138 -2.990584 5 O s
# 41 2.858883 2 C py 42 -2.718640 2 C pz
# 93 2.380558 4 Cl s 11 2.356801 1 C px
# 10 -2.302530 1 C s 12 -2.225489 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088009D+00
# MO Center= -1.5D-02, -8.1D-01, -4.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.506906 2 C s 10 4.276391 1 C s
# 163 3.512112 6 O s 138 -3.335294 5 O s
# 68 -3.283911 3 C s 72 -3.229032 3 C s
# 45 -2.908819 2 C py 206 -2.891050 9 H s
# 167 -2.380976 6 O s 93 2.161889 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.100107D+00
# MO Center= 4.8D-02, -8.0D-01, -6.4D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.129298 2 C s 14 -18.933064 1 C s
# 10 -7.257909 1 C s 138 -7.236839 5 O s
# 167 6.708295 6 O s 39 6.216915 2 C s
# 72 -6.083901 3 C s 45 5.665619 2 C py
# 68 -4.571195 3 C s 134 3.480909 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103149D+00
# MO Center= 2.8D-01, -7.1D-01, -3.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.092937 1 C s 43 -7.989660 2 C s
# 10 3.808252 1 C s 134 3.046472 5 O s
# 46 2.816919 2 C pz 11 -1.993123 1 C px
# 45 -1.882462 2 C py 93 1.748126 4 Cl s
# 71 -1.604926 3 C pz 196 -1.528191 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117466D+00
# MO Center= -6.0D-01, -8.2D-01, 9.7D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.499090 2 C s 14 -7.333158 1 C s
# 138 -7.330139 5 O s 45 3.442624 2 C py
# 10 -3.378203 1 C s 39 3.004838 2 C s
# 109 -2.323009 4 Cl s 134 2.099855 5 O s
# 15 1.988520 1 C px 135 -1.853994 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122212D+00
# MO Center= 7.5D-02, -8.9D-01, -6.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.885056 2 C s 10 -6.801205 1 C s
# 68 -5.125880 3 C s 43 4.906336 2 C s
# 14 -2.830269 1 C s 134 -2.537315 5 O s
# 42 -2.151631 2 C pz 163 2.095221 6 O s
# 64 2.011420 3 C s 11 1.847815 1 C px
#
# Vector 119 Occ=0.000000D+00 E= 1.150115D+00
# MO Center= 2.7D-01, -8.4D-01, -8.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -9.978619 2 C s 14 9.548331 1 C s
# 163 7.894287 6 O s 10 -6.669800 1 C s
# 167 -4.207374 6 O s 138 2.980705 5 O s
# 46 2.750347 2 C pz 11 2.642882 1 C px
# 39 2.219338 2 C s 159 -1.997369 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.156234D+00
# MO Center= -2.0D-01, -6.3D-01, 4.1D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.219481 2 C s 39 3.512916 2 C s
# 41 -3.351639 2 C py 68 3.091925 3 C s
# 138 -2.416773 5 O s 10 -2.312588 1 C s
# 205 -2.013676 9 H s 71 -1.982463 3 C pz
# 163 -1.824729 6 O s 70 -1.670140 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177378D+00
# MO Center= -1.5D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.239706 2 C s 72 -9.461479 3 C s
# 10 -8.411219 1 C s 39 6.838742 2 C s
# 14 -5.522954 1 C s 68 -5.005149 3 C s
# 44 3.932037 2 C px 167 3.702702 6 O s
# 134 -3.481070 5 O s 46 3.451735 2 C pz
#
# Vector 122 Occ=0.000000D+00 E= 1.190430D+00
# MO Center= -1.4D-01, -6.0D-01, -3.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.427879 2 C s 163 -6.090970 6 O s
# 72 -5.083431 3 C s 45 4.514788 2 C py
# 14 -3.583202 1 C s 134 -3.117045 5 O s
# 15 2.914478 1 C px 167 2.870080 6 O s
# 68 -2.834703 3 C s 41 2.798556 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.213580D+00
# MO Center= 2.3D-01, -4.9D-01, 1.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.242574 1 C s 10 5.029410 1 C s
# 72 4.981070 3 C s 138 -4.679008 5 O s
# 134 4.546107 5 O s 43 -4.366293 2 C s
# 39 -4.150157 2 C s 68 3.628390 3 C s
# 167 -2.595431 6 O s 235 2.427466 12 H s
#
# Vector 124 Occ=0.000000D+00 E= 1.220905D+00
# MO Center= 3.8D-01, -5.3D-01, -4.6D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.521565 3 C s 72 7.986085 3 C s
# 43 -5.204936 2 C s 134 -4.835084 5 O s
# 40 -4.434717 2 C px 10 4.050555 1 C s
# 71 -3.051551 3 C pz 12 -2.930169 1 C py
# 64 -2.630040 3 C s 82 -2.320921 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.226735D+00
# MO Center= 1.9D-01, -4.1D-01, 3.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.055335 1 C s 39 -5.624672 2 C s
# 40 3.469156 2 C px 68 2.662938 3 C s
# 70 2.643744 3 C py 6 -2.535061 1 C s
# 93 -2.545303 4 Cl s 41 -2.449447 2 C py
# 11 -2.386867 1 C px 35 2.238076 2 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.264128D+00
# MO Center= 5.2D-02, -5.8D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.514731 3 C s 43 6.978156 2 C s
# 68 -6.416301 3 C s 134 -3.473208 5 O s
# 42 3.023256 2 C pz 11 -2.632360 1 C px
# 109 2.108566 4 Cl s 225 1.819172 11 H s
# 14 -1.678394 1 C s 64 1.589338 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272761D+00
# MO Center= 3.3D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.398587 2 C s 39 4.533725 2 C s
# 138 -3.444954 5 O s 134 -3.333185 5 O s
# 40 -2.962805 2 C px 10 2.843457 1 C s
# 68 -2.777909 3 C s 14 -2.578511 1 C s
# 93 -2.172017 4 Cl s 64 1.953664 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.309273D+00
# MO Center= 2.8D-01, -3.3D-01, -3.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.459576 1 C s 43 -3.924030 2 C s
# 35 -2.371816 2 C s 72 2.233621 3 C s
# 46 2.191685 2 C pz 70 -2.154599 3 C py
# 58 -2.062383 2 C dzz 42 -1.861505 2 C pz
# 13 1.751663 1 C pz 83 1.660741 3 C dxy
#
# Vector 129 Occ=0.000000D+00 E= 1.316145D+00
# MO Center= 3.3D-01, -4.4D-01, -3.0D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.636494 3 C s 43 8.040581 2 C s
# 10 -7.851519 1 C s 14 -5.843853 1 C s
# 64 -4.054696 3 C s 71 -3.831505 3 C pz
# 72 -3.077317 3 C s 13 -2.878584 1 C pz
# 85 -2.751721 3 C dyy 6 2.582024 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321097D+00
# MO Center= 3.9D-01, -4.2D-01, -1.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.450959 1 C s 10 6.214464 1 C s
# 72 -5.705852 3 C s 43 -4.801568 2 C s
# 39 -4.115829 2 C s 41 -3.947110 2 C py
# 70 -2.926267 3 C py 109 2.899846 4 Cl s
# 13 2.840775 1 C pz 215 2.840405 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 1.365659D+00
# MO Center= 2.6D-01, -5.1D-01, -4.9D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.454504 2 C s 68 -5.319614 3 C s
# 43 -4.978267 2 C s 134 4.295625 5 O s
# 13 4.067037 1 C pz 163 3.602305 6 O s
# 42 3.450072 2 C pz 71 3.455667 3 C pz
# 12 2.863906 1 C py 167 2.825978 6 O s
#
# Vector 132 Occ=0.000000D+00 E= 1.391332D+00
# MO Center= 1.5D-01, -4.1D-01, -2.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.166843 2 C s 10 -4.507244 1 C s
# 72 -3.687810 3 C s 163 -3.680236 6 O s
# 68 3.072601 3 C s 39 2.786299 2 C s
# 6 2.564034 1 C s 29 2.337795 1 C dzz
# 167 2.320816 6 O s 195 2.197385 8 H s
#
# Vector 133 Occ=0.000000D+00 E= 1.400812D+00
# MO Center= 1.1D-01, -5.3D-01, -2.1D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.314791 1 C s 68 4.747753 3 C s
# 134 -4.156525 5 O s 6 -4.057830 1 C s
# 163 3.236769 6 O s 45 -2.923862 2 C py
# 27 -2.887617 1 C dyy 29 -2.777624 1 C dzz
# 14 2.680191 1 C s 43 -2.593577 2 C s
#
# Vector 134 Occ=0.000000D+00 E= 1.412024D+00
# MO Center= 2.2D-02, -8.0D-01, -4.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.187348 1 C s 39 -5.442813 2 C s
# 68 5.292003 3 C s 43 -5.073448 2 C s
# 14 3.198518 1 C s 163 -3.058430 6 O s
# 235 3.027903 12 H s 167 -2.974921 6 O s
# 245 2.973264 13 H s 41 -2.659385 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425545D+00
# MO Center= 1.1D-01, -8.5D-01, -4.4D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.229357 1 C s 14 9.044963 1 C s
# 72 -5.439605 3 C s 43 -4.212546 2 C s
# 68 3.171876 3 C s 167 -3.150590 6 O s
# 134 -3.106310 5 O s 6 -3.020298 1 C s
# 109 2.860032 4 Cl s 40 -2.547250 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457166D+00
# MO Center= 2.5D-01, -7.2D-01, 2.0D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.497141 3 C s 10 -4.075787 1 C s
# 194 -3.122502 8 H s 42 -2.944606 2 C pz
# 138 -2.743965 5 O s 163 -2.518812 6 O s
# 43 -2.356554 2 C s 12 2.217668 1 C py
# 27 2.172677 1 C dyy 6 2.112185 1 C s
#
# Vector 137 Occ=0.000000D+00 E= 1.463677D+00
# MO Center= 3.3D-01, -7.1D-01, 4.1D-03, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.883728 2 C s 10 4.313072 1 C s
# 68 -3.941863 3 C s 205 -3.443191 9 H s
# 11 -2.547448 1 C px 72 -2.517533 3 C s
# 206 -2.463306 9 H s 45 -2.336508 2 C py
# 194 -2.258369 8 H s 195 -2.194015 8 H s
#
# Vector 138 Occ=0.000000D+00 E= 1.469641D+00
# MO Center= -2.5D-01, -4.7D-01, 3.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.607651 3 C s 42 3.847482 2 C pz
# 39 -3.596334 2 C s 235 3.599830 12 H s
# 64 -3.241877 3 C s 138 -3.145179 5 O s
# 134 -2.926212 5 O s 82 -2.733008 3 C dxx
# 6 2.688296 1 C s 27 2.369030 1 C dyy
#
# Vector 139 Occ=0.000000D+00 E= 1.483687D+00
# MO Center= 2.9D-01, -3.4D-01, -3.6D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.008979 1 C s 72 -5.179872 3 C s
# 39 -4.876669 2 C s 11 3.320483 1 C px
# 46 2.933885 2 C pz 35 2.802944 2 C s
# 41 -2.631162 2 C py 58 2.572078 2 C dzz
# 184 -2.513588 7 H s 93 2.454864 4 Cl s
#
# Vector 140 Occ=0.000000D+00 E= 1.525454D+00
# MO Center= 8.5D-01, -1.5D-01, 4.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.815607 3 C s 14 4.976978 1 C s
# 39 -3.605152 2 C s 85 -3.545155 3 C dyy
# 87 -3.295936 3 C dzz 64 -3.001512 3 C s
# 215 -2.809539 10 H s 185 -2.591820 7 H s
# 10 2.423216 1 C s 82 -2.392210 3 C dxx
#
# Vector 141 Occ=0.000000D+00 E= 1.545177D+00
# MO Center= 2.9D-01, -4.1D-01, -2.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.144192 3 C s 39 -4.233897 2 C s
# 64 3.872977 3 C s 184 -3.387442 7 H s
# 24 3.343016 1 C dxx 14 -3.207385 1 C s
# 82 3.093127 3 C dxx 68 -2.969211 3 C s
# 6 2.378487 1 C s 214 -2.249529 10 H s
#
# Vector 142 Occ=0.000000D+00 E= 1.570556D+00
# MO Center= 4.8D-01, -6.3D-01, 2.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.142615 3 C s 14 -6.925445 1 C s
# 39 5.291594 2 C s 45 -3.974260 2 C py
# 41 -3.908581 2 C py 205 -3.921943 9 H s
# 204 -2.989819 9 H s 109 -2.929163 4 Cl s
# 215 -2.758467 10 H s 214 -2.623738 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593378D+00
# MO Center= 1.6D-01, -5.9D-01, 8.5D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.412078 2 C s 10 7.566372 1 C s
# 14 7.493547 1 C s 72 -5.264255 3 C s
# 58 -4.144627 2 C dzz 35 -3.598217 2 C s
# 53 -3.198093 2 C dxx 167 -3.213010 6 O s
# 195 -2.893228 8 H s 205 -2.902680 9 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609273D+00
# MO Center= 1.2D-01, -5.7D-01, 9.2D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.992693 3 C s 10 9.224858 1 C s
# 43 -7.170042 2 C s 167 -4.725331 6 O s
# 138 -4.525644 5 O s 6 -4.368106 1 C s
# 24 -3.579616 1 C dxx 27 -2.722549 1 C dyy
# 29 -2.685443 1 C dzz 109 -2.684821 4 Cl s
#
# Vector 145 Occ=0.000000D+00 E= 1.618701D+00
# MO Center= 2.7D-02, -3.2D-01, 1.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.124426 2 C s 68 -9.826361 3 C s
# 43 -6.891422 2 C s 72 6.560422 3 C s
# 35 -5.668869 2 C s 56 -4.681178 2 C dyy
# 53 -4.152272 2 C dxx 41 3.735580 2 C py
# 64 3.492760 3 C s 82 3.136878 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640548D+00
# MO Center= 2.4D-01, -6.3D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.939681 2 C s 10 -16.369233 1 C s
# 35 -7.417132 2 C s 56 -6.349539 2 C dyy
# 6 5.621586 1 C s 14 5.233008 1 C s
# 58 -5.080690 2 C dzz 68 -4.649794 3 C s
# 27 4.522978 1 C dyy 53 -4.160307 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.694171D+00
# MO Center= -6.7D-02, -4.8D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.803717 1 C s 39 -8.163817 2 C s
# 204 -3.498725 9 H s 43 3.365995 2 C s
# 35 3.275428 2 C s 57 -3.240956 2 C dyz
# 41 -3.072293 2 C py 56 3.087252 2 C dyy
# 24 -2.618610 1 C dxx 42 2.514082 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.799683D+00
# MO Center= 6.2D-02, 1.6D+00, 7.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.655973 4 Cl s 72 9.375168 3 C s
# 109 -7.303870 4 Cl s 43 -6.188700 2 C s
# 122 -5.144485 4 Cl dyy 119 -5.026851 4 Cl dxx
# 124 -5.020868 4 Cl dzz 68 -4.908764 3 C s
# 10 3.527788 1 C s 64 2.731959 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860590D+00
# MO Center= -4.9D-01, -7.3D-01, -6.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.138037 2 C s 14 -6.096379 1 C s
# 39 5.273764 2 C s 68 -3.656945 3 C s
# 72 -3.097562 3 C s 41 2.712257 2 C py
# 93 2.008691 4 Cl s 45 1.861523 2 C py
# 10 -1.730984 1 C s 57 1.563367 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.916078D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.045367 1 C s 39 -2.229454 2 C s
# 72 -2.177186 3 C s 10 2.112196 1 C s
# 134 -1.640693 5 O s 6 -1.598517 1 C s
# 27 -1.564209 1 C dyy 194 1.558613 8 H s
# 55 -1.162534 2 C dxz 57 1.139850 2 C dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.006538D+00
# MO Center= -1.9D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.480821 3 C s 43 4.269593 2 C s
# 42 -2.128220 2 C pz 46 1.576778 2 C pz
# 54 -1.379198 2 C dxy 14 1.327091 1 C s
# 224 -1.160749 11 H s 74 0.978968 3 C py
# 27 0.928629 1 C dyy 39 -0.928795 2 C s
#
# Vector 152 Occ=0.000000D+00 E= 2.042549D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.700810 2 C s 10 3.937455 1 C s
# 68 -3.855992 3 C s 72 -3.705926 3 C s
# 55 2.531551 2 C dxz 24 -2.068904 1 C dxx
# 14 -2.040820 1 C s 25 -1.561531 1 C dxy
# 109 1.516248 4 Cl s 93 -1.456556 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.121236D+00
# MO Center= -8.2D-01, -7.6D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.034530 1 C s 72 3.528708 3 C s
# 39 -2.790021 2 C s 134 -2.773619 5 O s
# 54 -2.366901 2 C dxy 35 2.140787 2 C s
# 204 -1.955652 9 H s 43 1.810315 2 C s
# 135 -1.649051 5 O px 41 -1.622759 2 C py
#
# Vector 154 Occ=0.000000D+00 E= 2.178090D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.267440 6 O s 14 -1.957744 1 C s
# 26 -1.887308 1 C dxz 138 1.863647 5 O s
# 68 -1.607061 3 C s 167 1.570195 6 O s
# 55 -1.545274 2 C dxz 165 1.373138 6 O py
# 234 1.253024 12 H s 10 -1.205921 1 C s
#
# Vector 155 Occ=0.000000D+00 E= 2.232555D+00
# MO Center= 1.9D-01, -1.1D+00, -1.5D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.273733 6 O s 43 -4.705348 2 C s
# 10 -4.440489 1 C s 12 2.312134 1 C py
# 14 2.300607 1 C s 28 -2.200585 1 C dyz
# 134 2.003735 5 O s 165 1.834657 6 O py
# 166 1.832743 6 O pz 164 1.732867 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274402D+00
# MO Center= -5.8D-01, -2.2D-01, -4.6D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.184645 2 C s 39 4.652166 2 C s
# 134 -4.223451 5 O s 138 -3.674982 5 O s
# 40 -3.644414 2 C px 135 -3.041820 5 O px
# 109 -2.819491 4 Cl s 163 -2.673061 6 O s
# 68 2.559037 3 C s 234 -2.168070 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322339D+00
# MO Center= -9.9D-03, 1.3D+00, 5.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.495832 2 C s 163 2.550532 6 O s
# 244 -2.355866 13 H s 103 -1.911402 4 Cl px
# 100 1.693229 4 Cl px 134 -1.683824 5 O s
# 72 -1.510605 3 C s 14 -1.325196 1 C s
# 164 -1.296957 6 O px 106 1.257233 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329276D+00
# MO Center= -2.1D-03, -8.3D-01, -1.2D+00, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.389156 6 O s 244 -7.053675 13 H s
# 164 -4.039897 6 O px 250 -2.903756 13 H px
# 72 2.712277 3 C s 134 -2.595613 5 O s
# 167 -2.220218 6 O s 245 1.951809 13 H s
# 45 -1.641163 2 C py 10 1.562917 1 C s
#
# Vector 159 Occ=0.000000D+00 E= 2.368164D+00
# MO Center= -7.5D-01, -6.2D-03, 1.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.379760 2 C s 234 6.255095 12 H s
# 134 -5.823252 5 O s 72 -5.409039 3 C s
# 14 -3.838715 1 C s 136 -3.643968 5 O py
# 241 -2.432394 12 H py 39 -2.286472 2 C s
# 244 1.599952 13 H s 35 1.513623 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.375671D+00
# MO Center= -2.6D-02, 1.3D+00, 6.0D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.177147 2 C s 39 4.000878 2 C s
# 134 -3.290622 5 O s 14 2.469306 1 C s
# 244 1.956535 13 H s 105 1.899603 4 Cl pz
# 72 1.627761 3 C s 163 -1.614948 6 O s
# 102 -1.606509 4 Cl pz 41 1.291982 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424475D+00
# MO Center= 6.7D-02, 1.7D+00, 9.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.834572 2 C s 39 4.982148 2 C s
# 14 -3.468002 1 C s 68 -2.843048 3 C s
# 10 -2.668040 1 C s 134 -1.932003 5 O s
# 115 1.830761 4 Cl dxz 121 -1.351862 4 Cl dxz
# 72 -1.250723 3 C s 45 1.191672 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.447854D+00
# MO Center= -1.7D-01, 1.2D+00, 7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.142108 2 C s 134 4.495121 5 O s
# 68 -3.694882 3 C s 234 -3.661262 12 H s
# 136 2.156755 5 O py 35 -1.956115 2 C s
# 10 -1.727030 1 C s 71 1.594379 3 C pz
# 53 -1.451459 2 C dxx 241 1.442009 12 H py
#
# Vector 163 Occ=0.000000D+00 E= 2.459593D+00
# MO Center= -6.9D-02, 9.3D-01, 6.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.306249 2 C s 10 -3.150846 1 C s
# 138 -2.729619 5 O s 35 -2.699097 2 C s
# 56 -2.350464 2 C dyy 68 -2.316815 3 C s
# 72 2.001650 3 C s 58 -1.924290 2 C dzz
# 234 -1.865175 12 H s 104 1.840648 4 Cl py
#
# Vector 164 Occ=0.000000D+00 E= 2.530396D+00
# MO Center= 8.9D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.773378 2 C s 14 -2.803188 1 C s
# 138 -1.532058 5 O s 114 -1.415031 4 Cl dxy
# 45 1.301490 2 C py 120 1.244327 4 Cl dxy
# 40 -1.217813 2 C px 215 -1.198077 10 H s
# 73 1.134022 3 C px 39 1.096921 2 C s
#
# Vector 165 Occ=0.000000D+00 E= 2.606051D+00
# MO Center= 8.5D-02, 1.4D+00, 8.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.960730 2 C s 138 -2.211933 5 O s
# 10 -2.027946 1 C s 35 -1.940727 2 C s
# 68 -1.850969 3 C s 41 1.840864 2 C py
# 163 1.844256 6 O s 72 1.628097 3 C s
# 56 -1.582418 2 C dyy 123 -1.522722 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638830D+00
# MO Center= 1.5D-01, -7.6D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.956774 1 C s 43 -3.905043 2 C s
# 10 3.177972 1 C s 93 2.269322 4 Cl s
# 167 -2.250804 6 O s 184 2.073231 7 H s
# 11 -1.595621 1 C px 163 1.602306 6 O s
# 194 -1.460821 8 H s 45 -1.443215 2 C py
#
# Vector 167 Occ=0.000000D+00 E= 2.689761D+00
# MO Center= -2.0D-01, 7.8D-01, 5.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.348711 4 Cl s 43 -5.361034 2 C s
# 68 -4.642487 3 C s 14 3.028357 1 C s
# 39 2.670854 2 C s 138 2.471396 5 O s
# 134 -1.878244 5 O s 119 -1.748081 4 Cl dxx
# 124 -1.736075 4 Cl dzz 92 -1.563426 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.713153D+00
# MO Center= -5.9D-01, -1.9D-01, -4.3D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.984463 2 C s 72 -9.126213 3 C s
# 14 -8.465722 1 C s 39 -5.170281 2 C s
# 45 3.326715 2 C py 134 2.090613 5 O s
# 138 -2.044222 5 O s 93 1.900441 4 Cl s
# 68 -1.679581 3 C s 15 1.646676 1 C px
#
# Vector 169 Occ=0.000000D+00 E= 2.773309D+00
# MO Center= 5.0D-01, -4.0D-01, 6.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.266426 3 C s 214 3.163429 10 H s
# 204 -2.943351 9 H s 68 -2.753731 3 C s
# 109 -2.012550 4 Cl s 138 -2.019454 5 O s
# 43 -1.951775 2 C s 163 -1.676935 6 O s
# 41 -1.659203 2 C py 184 1.568564 7 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.807686D+00
# MO Center= 2.3D-01, -1.5D-02, 5.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.624986 11 H s 14 -2.700480 1 C s
# 69 2.475982 3 C px 194 -2.130960 8 H s
# 214 -2.022052 10 H s 71 -1.652390 3 C pz
# 163 -1.327391 6 O s 134 -1.253048 5 O s
# 39 1.241505 2 C s 244 -1.160335 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847318D+00
# MO Center= 8.3D-01, -6.5D-01, -5.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.544918 1 C s 184 3.909463 7 H s
# 68 2.927918 3 C s 43 -2.508105 2 C s
# 11 -2.169741 1 C px 41 -2.096461 2 C py
# 10 -1.812542 1 C s 204 -1.388313 9 H s
# 39 -1.350012 2 C s 183 -1.206006 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.920805D+00
# MO Center= 1.1D-01, -2.8D-01, -3.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.272873 2 C s 194 -2.595429 8 H s
# 72 -2.481129 3 C s 224 -2.431075 11 H s
# 35 -2.063984 2 C s 14 -1.811555 1 C s
# 184 1.778759 7 H s 244 -1.689182 13 H s
# 12 1.605906 1 C py 134 -1.571354 5 O s
#
# Vector 173 Occ=0.000000D+00 E= 3.012299D+00
# MO Center= 2.7D-01, -9.5D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.734104 9 H s 41 3.661426 2 C py
# 14 2.359841 1 C s 134 -2.014817 5 O s
# 214 1.655548 10 H s 56 -1.418200 2 C dyy
# 203 -1.208399 9 H s 57 1.087067 2 C dyz
# 35 -1.051797 2 C s 211 1.036972 9 H py
#
# Vector 174 Occ=0.000000D+00 E= 3.043880D+00
# MO Center= 4.5D-01, -2.8D-01, 1.3D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.887941 2 C s 14 -3.183509 1 C s
# 194 -3.185783 8 H s 10 3.039930 1 C s
# 68 -2.959241 3 C s 72 -2.700429 3 C s
# 214 2.433562 10 H s 184 -2.164192 7 H s
# 163 -2.136779 6 O s 167 2.076692 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.133822D+00
# MO Center= 2.0D-01, -7.8D-01, 1.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.584309 1 C s 204 -2.965570 9 H s
# 224 -2.920270 11 H s 167 -2.702708 6 O s
# 41 -2.459084 2 C py 14 2.388250 1 C s
# 72 -2.272648 3 C s 68 2.248506 3 C s
# 138 -2.022125 5 O s 43 1.908038 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190589D+00
# MO Center= 1.2D-01, -2.9D-01, 7.2D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.483004 5 O s 214 -2.483620 10 H s
# 43 2.109490 2 C s 138 -1.996297 5 O s
# 69 1.684008 3 C px 224 1.540211 11 H s
# 151 -1.288907 5 O dyy 153 -1.144425 5 O dzz
# 73 -1.030752 3 C px 148 -1.008173 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201756D+00
# MO Center= 4.5D-01, -7.8D-01, -7.7D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.679666 2 C s 14 5.580510 1 C s
# 163 5.423645 6 O s 39 3.837628 2 C s
# 167 -3.155716 6 O s 68 -2.865989 3 C s
# 10 -2.138389 1 C s 177 -1.698555 6 O dxx
# 194 -1.667353 8 H s 138 1.565177 5 O s
#
# Vector 178 Occ=0.000000D+00 E= 3.274882D+00
# MO Center= 3.9D-01, -7.3D-01, -7.4D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.287103 2 C s 163 -4.988205 6 O s
# 14 -4.482340 1 C s 72 -3.466597 3 C s
# 167 3.103098 6 O s 214 -1.621939 10 H s
# 204 -1.573001 9 H s 177 1.404575 6 O dxx
# 244 1.375442 13 H s 180 1.194796 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.302219D+00
# MO Center= -5.4D-01, -5.3D-01, -6.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.914384 5 O s 43 5.178806 2 C s
# 138 -5.191343 5 O s 14 -2.256817 1 C s
# 151 -2.126383 5 O dyy 163 2.068806 6 O s
# 153 -2.048666 5 O dzz 10 -1.966844 1 C s
# 148 -1.973949 5 O dxx 184 1.928536 7 H s
#
# Vector 180 Occ=0.000000D+00 E= 3.351207D+00
# MO Center= 4.3D-01, 2.5D-02, 5.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.483364 3 C py 42 2.461959 2 C pz
# 134 -2.136134 5 O s 10 2.107615 1 C s
# 66 1.672901 3 C py 41 1.612182 2 C py
# 104 1.583960 4 Cl py 39 1.520580 2 C s
# 86 -1.498998 3 C dyz 68 -1.428401 3 C s
#
# Vector 181 Occ=0.000000D+00 E= 3.368699D+00
# MO Center= 4.1D-01, -2.5D-01, 4.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.651858 6 O s 68 -3.645037 3 C s
# 72 -3.073291 3 C s 10 -2.874057 1 C s
# 214 -2.670876 10 H s 64 2.242015 3 C s
# 224 -2.063352 11 H s 194 2.048462 8 H s
# 82 2.032394 3 C dxx 14 1.930499 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.407544D+00
# MO Center= 4.0D-01, -4.5D-01, -1.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.646620 1 C s 43 -3.136054 2 C s
# 13 2.820793 1 C pz 163 2.674946 6 O s
# 39 -2.414750 2 C s 68 -2.423481 3 C s
# 14 2.294585 1 C s 64 2.148004 3 C s
# 42 2.085481 2 C pz 72 1.831566 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.458172D+00
# MO Center= 4.0D-01, -3.7D-01, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.712046 2 C s 163 -4.868701 6 O s
# 14 -3.760398 1 C s 72 -1.935861 3 C s
# 138 -1.599967 5 O s 184 1.603229 7 H s
# 28 1.312927 1 C dyz 45 1.209656 2 C py
# 167 1.184559 6 O s 7 -1.175539 1 C px
#
# Vector 184 Occ=0.000000D+00 E= 3.484504D+00
# MO Center= 1.4D-01, -5.5D-01, 3.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.252596 5 O s 43 -3.061156 2 C s
# 40 2.572745 2 C px 163 2.557977 6 O s
# 14 2.282584 1 C s 39 -1.876367 2 C s
# 135 1.764850 5 O px 36 1.715035 2 C px
# 214 1.708824 10 H s 72 1.539457 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.499038D+00
# MO Center= 3.1D-01, -3.1D-01, 5.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.862445 5 O s 138 -1.495797 5 O s
# 41 1.338766 2 C py 39 -1.329020 2 C s
# 163 -1.309066 6 O s 72 1.216031 3 C s
# 184 1.185969 7 H s 204 1.184293 9 H s
# 135 1.140130 5 O px 86 1.120663 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509139D+00
# MO Center= 4.5D-01, -3.4D-01, 9.6D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.822720 3 C s 43 3.782926 2 C s
# 68 2.612357 3 C s 224 -2.601996 11 H s
# 42 -2.053241 2 C pz 65 -1.670204 3 C px
# 25 -1.535384 1 C dxy 10 -1.503440 1 C s
# 11 1.460074 1 C px 41 -1.336197 2 C py
#
# Vector 187 Occ=0.000000D+00 E= 3.531611D+00
# MO Center= 3.6D-01, -3.0D-01, 4.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.485059 1 C s 204 2.443178 9 H s
# 134 2.407587 5 O s 72 -2.343290 3 C s
# 214 2.240210 10 H s 35 -1.973382 2 C s
# 138 -1.795118 5 O s 83 1.625146 3 C dxy
# 64 -1.556518 3 C s 69 -1.458689 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563910D+00
# MO Center= 4.1D-01, -5.6D-01, -2.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.155180 1 C s 163 3.020997 6 O s
# 39 -2.931981 2 C s 43 -2.438728 2 C s
# 194 2.285829 8 H s 13 2.129872 1 C pz
# 68 2.129316 3 C s 224 2.004338 11 H s
# 71 -1.961543 3 C pz 184 -1.905914 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597595D+00
# MO Center= 5.0D-01, -4.0D-01, -1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.318116 3 C s 194 2.713652 8 H s
# 12 -2.115587 1 C py 39 2.018432 2 C s
# 8 -1.822343 1 C py 41 1.772869 2 C py
# 68 -1.588964 3 C s 109 -1.504079 4 Cl s
# 71 1.420024 3 C pz 14 -1.396059 1 C s
#
# Vector 190 Occ=0.000000D+00 E= 3.627589D+00
# MO Center= 3.6D-01, -5.0D-01, -1.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.175616 2 C s 10 -3.759677 1 C s
# 55 -2.229132 2 C dxz 42 -1.883101 2 C pz
# 163 1.809907 6 O s 35 -1.762917 2 C s
# 41 1.600865 2 C py 28 -1.584965 1 C dyz
# 204 1.445681 9 H s 83 -1.389215 3 C dxy
#
# Vector 191 Occ=0.000000D+00 E= 3.642915D+00
# MO Center= 2.7D-01, -6.8D-01, -3.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.704433 2 C s 10 6.434594 1 C s
# 43 -4.662967 2 C s 14 3.579463 1 C s
# 6 -3.407109 1 C s 68 3.211682 3 C s
# 167 -2.782413 6 O s 194 2.753443 8 H s
# 57 -2.700681 2 C dyz 41 -2.456327 2 C py
#
# Vector 192 Occ=0.000000D+00 E= 3.670649D+00
# MO Center= 3.2D-01, -7.3D-01, -6.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.247318 1 C s 55 -2.180801 2 C dxz
# 7 1.670895 1 C px 40 1.660550 2 C px
# 72 -1.648924 3 C s 13 -1.543502 1 C pz
# 29 -1.466846 1 C dzz 42 -1.445665 2 C pz
# 38 -1.195343 2 C pz 37 1.022768 2 C py
#
# Vector 193 Occ=0.000000D+00 E= 3.675930D+00
# MO Center= 1.2D-01, -7.4D-01, -7.0D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.346866 5 O s 43 2.167736 2 C s
# 54 -1.871228 2 C dxy 163 -1.734368 6 O s
# 58 1.713186 2 C dzz 184 1.698952 7 H s
# 24 -1.537036 1 C dxx 26 1.514538 1 C dxz
# 68 -1.325805 3 C s 28 1.204345 1 C dyz
#
# Vector 194 Occ=0.000000D+00 E= 3.685891D+00
# MO Center= 5.1D-01, -3.9D-01, 2.2D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.962742 3 C s 14 2.008535 1 C s
# 57 -1.551219 2 C dyz 72 -1.460009 3 C s
# 224 -1.432906 11 H s 25 1.298412 1 C dxy
# 163 1.261626 6 O s 71 -1.252024 3 C pz
# 184 1.169461 7 H s 10 -1.138318 1 C s
#
# Vector 195 Occ=0.000000D+00 E= 3.710684D+00
# MO Center= 1.8D-01, -6.2D-01, 7.6D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.218401 10 H s 57 2.164324 2 C dyz
# 43 1.956219 2 C s 194 1.790218 8 H s
# 84 -1.662492 3 C dxz 54 -1.592221 2 C dxy
# 224 -1.501435 11 H s 65 -1.431383 3 C px
# 14 -1.369586 1 C s 28 1.283717 1 C dyz
#
# Vector 196 Occ=0.000000D+00 E= 3.739148D+00
# MO Center= 1.4D-01, -5.4D-01, -4.5D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.703876 9 H s 56 -3.669271 2 C dyy
# 39 3.631938 2 C s 134 -3.635762 5 O s
# 184 2.641423 7 H s 35 -2.445313 2 C s
# 24 -1.986176 1 C dxx 43 1.835058 2 C s
# 40 -1.741819 2 C px 7 -1.543437 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.820188D+00
# MO Center= -1.1D-01, -3.6D-01, -3.2D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.807339 2 C s 58 -1.871553 2 C dzz
# 25 1.384216 1 C dxy 214 1.391078 10 H s
# 35 -1.321088 2 C s 83 1.325483 3 C dxy
# 65 -1.293111 3 C px 40 -1.260690 2 C px
# 224 -1.189529 11 H s 69 -1.183001 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.860659D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.037249 1 C s 43 -4.054713 2 C s
# 39 -2.736349 2 C s 10 2.433086 1 C s
# 72 -1.550133 3 C s 109 1.236761 4 Cl s
# 17 1.172658 1 C pz 248 0.900823 13 H py
# 42 0.874838 2 C pz 194 -0.746656 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.883686D+00
# MO Center= -2.0D-01, -3.4D-01, 1.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.186594 3 C s 43 -1.884223 2 C s
# 72 1.885803 3 C s 14 -1.819349 1 C s
# 39 -1.582807 2 C s 54 1.377214 2 C dxy
# 64 -1.285804 3 C s 28 -1.089920 1 C dyz
# 57 1.051743 2 C dyz 204 1.008130 9 H s
#
# Vector 200 Occ=0.000000D+00 E= 3.911425D+00
# MO Center= 1.7D-01, -2.7D-01, 2.1D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.870392 2 C s 39 2.639085 2 C s
# 72 -2.314761 3 C s 68 -1.871392 3 C s
# 14 -1.675393 1 C s 134 -1.621324 5 O s
# 205 -0.968745 9 H s 58 -0.944286 2 C dzz
# 69 0.833172 3 C px 163 0.832059 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.952554D+00
# MO Center= 5.7D-01, -2.5D-01, 9.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.746342 2 C s 14 -2.327913 1 C s
# 72 -1.982532 3 C s 39 1.523318 2 C s
# 69 -1.257304 3 C px 138 -1.126983 5 O s
# 41 -1.074788 2 C py 205 -1.013510 9 H s
# 44 0.907923 2 C px 215 0.853239 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.987665D+00
# MO Center= 7.2D-01, -3.2D-01, -4.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.974882 2 C s 72 -2.364006 3 C s
# 39 0.870526 2 C s 163 0.857141 6 O s
# 45 0.813323 2 C py 195 -0.803063 8 H s
# 25 0.776364 1 C dxy 191 -0.753187 7 H py
# 188 0.748391 7 H py 13 -0.715125 1 C pz
#
# Vector 203 Occ=0.000000D+00 E= 4.028000D+00
# MO Center= 6.7D-01, -5.2D-01, -2.9D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.068963 2 C s 72 -1.727765 3 C s
# 204 -1.322113 9 H s 41 -1.241874 2 C py
# 205 -0.976405 9 H s 10 0.963342 1 C s
# 12 0.854555 1 C py 69 -0.834646 3 C px
# 163 -0.826782 6 O s 215 0.806849 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.048041D+00
# MO Center= -1.4D-01, -5.7D-01, 2.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.061892 2 C s 72 -3.338734 3 C s
# 134 -2.451516 5 O s 40 -2.106373 2 C px
# 14 -2.061908 1 C s 10 1.992351 1 C s
# 41 -1.570817 2 C py 39 -1.416040 2 C s
# 135 -1.160827 5 O px 204 -1.139496 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080138D+00
# MO Center= 1.6D-01, -7.6D-01, 3.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.909416 3 C s 43 -2.816703 2 C s
# 39 -1.973052 2 C s 10 1.876184 1 C s
# 42 1.656613 2 C pz 11 -1.421942 1 C px
# 109 -1.155060 4 Cl s 184 1.042136 7 H s
# 163 0.995230 6 O s 224 -0.975368 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.101127D+00
# MO Center= 1.6D-01, -5.3D-01, -1.9D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.717855 1 C s 43 -1.721591 2 C s
# 39 -1.429628 2 C s 68 1.373801 3 C s
# 72 1.277345 3 C s 36 0.949285 2 C px
# 224 -0.928073 11 H s 70 -0.830535 3 C py
# 135 0.802686 5 O px 93 0.794991 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.126229D+00
# MO Center= -4.9D-02, -8.2D-01, -9.8D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.295620 1 C s 10 2.014219 1 C s
# 72 -1.589468 3 C s 184 1.304321 7 H s
# 12 1.140445 1 C py 194 -1.091375 8 H s
# 46 1.047307 2 C pz 68 -0.979424 3 C s
# 204 -0.937136 9 H s 43 -0.866758 2 C s
#
# Vector 208 Occ=0.000000D+00 E= 4.162849D+00
# MO Center= 4.9D-01, -4.1D-01, 3.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.822753 3 C s 39 -2.193168 2 C s
# 71 -1.811263 3 C pz 163 -1.672002 6 O s
# 134 1.497483 5 O s 64 -1.368584 3 C s
# 72 -1.346418 3 C s 93 -1.337868 4 Cl s
# 82 -1.137484 3 C dxx 13 -1.087336 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.194240D+00
# MO Center= 4.0D-01, -5.9D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.451575 1 C s 39 -2.807927 2 C s
# 68 2.239304 3 C s 11 -1.813885 1 C px
# 72 1.590656 3 C s 12 -1.552486 1 C py
# 163 -1.378575 6 O s 204 -1.374497 9 H s
# 35 1.338604 2 C s 6 -1.156343 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201339D+00
# MO Center= -1.6D-01, -7.7D-01, 1.5D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.887276 1 C s 43 -2.022925 2 C s
# 235 1.554437 12 H s 42 -1.400875 2 C pz
# 41 -1.107609 2 C py 46 1.102851 2 C pz
# 234 -1.034120 12 H s 224 1.007376 11 H s
# 136 0.977932 5 O py 212 0.921520 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.228914D+00
# MO Center= 4.6D-01, -1.7D-01, 5.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.444118 3 C s 68 2.338953 3 C s
# 10 -1.927225 1 C s 14 -1.818122 1 C s
# 39 -1.462314 2 C s 109 -1.245332 4 Cl s
# 163 1.106033 6 O s 134 1.010916 5 O s
# 204 -0.993329 9 H s 40 0.980715 2 C px
#
# Vector 212 Occ=0.000000D+00 E= 4.251349D+00
# MO Center= -1.3D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.155143 3 C s 14 2.017439 1 C s
# 163 1.899867 6 O s 245 -1.840090 13 H s
# 12 1.499275 1 C py 109 1.327668 4 Cl s
# 41 -1.208360 2 C py 235 -1.132814 12 H s
# 13 0.974851 1 C pz 177 -0.956459 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.286589D+00
# MO Center= -7.9D-01, -7.3D-01, -3.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.718610 2 C s 134 3.303631 5 O s
# 39 -2.647754 2 C s 14 -2.139002 1 C s
# 72 -1.919967 3 C s 204 -1.374560 9 H s
# 40 1.363954 2 C px 41 -1.194176 2 C py
# 235 -1.140609 12 H s 93 -1.110975 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.296963D+00
# MO Center= 1.5D-01, -1.0D-01, -6.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.514659 2 C s 39 4.458020 2 C s
# 41 3.067813 2 C py 35 -2.267216 2 C s
# 72 -2.105067 3 C s 14 -2.074677 1 C s
# 204 1.785171 9 H s 45 1.751890 2 C py
# 68 -1.711910 3 C s 56 -1.644470 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.343933D+00
# MO Center= 1.1D-01, -1.0D+00, -3.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.052617 3 C s 14 -2.291114 1 C s
# 68 1.553127 3 C s 184 1.455482 7 H s
# 42 -1.280116 2 C pz 39 1.144650 2 C s
# 38 1.049930 2 C pz 11 -1.023629 1 C px
# 109 -0.988647 4 Cl s 235 -0.993059 12 H s
#
# Vector 216 Occ=0.000000D+00 E= 4.575553D+00
# MO Center= 1.1D-01, 1.6D+00, 8.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.930598 4 Cl s 92 6.330596 4 Cl s
# 119 -4.456684 4 Cl dxx 124 -4.439119 4 Cl dzz
# 122 -4.403025 4 Cl dyy 109 -3.986841 4 Cl s
# 91 -3.671514 4 Cl s 113 -3.128969 4 Cl dxx
# 116 -3.123714 4 Cl dyy 118 -3.136170 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.606595D+00
# MO Center= 5.3D-01, -3.3D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.414293 4 Cl s 72 -2.923332 3 C s
# 43 -2.084390 2 C s 68 -2.021459 3 C s
# 92 1.627393 4 Cl s 205 1.370391 9 H s
# 124 -1.296853 4 Cl dzz 215 1.265455 10 H s
# 119 -1.228824 4 Cl dxx 41 1.147248 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803172D+00
# MO Center= 6.0D-01, -3.7D-01, 5.3D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.790436 3 C s 14 -2.371404 1 C s
# 43 -1.578599 2 C s 109 -1.581393 4 Cl s
# 38 -1.513441 2 C pz 42 -1.054586 2 C pz
# 67 -0.939119 3 C pz 215 -0.913685 10 H s
# 6 -0.892819 1 C s 9 -0.859878 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.949076D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.040044 2 C s 72 -3.311177 3 C s
# 39 -1.599490 2 C s 14 -1.574358 1 C s
# 205 -1.427827 9 H s 37 1.212905 2 C py
# 68 1.141584 3 C s 206 -1.098857 9 H s
# 109 1.056494 4 Cl s 10 1.028378 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.035922D+00
# MO Center= 4.9D-01, -2.7D-01, 3.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -1.096713 2 C s 10 0.997405 1 C s
# 65 -0.878704 3 C px 184 -0.815772 7 H s
# 224 -0.752917 11 H s 7 0.657219 1 C px
# 43 0.660059 2 C s 68 0.655581 3 C s
# 229 0.634223 11 H pz 217 -0.624738 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089543D+00
# MO Center= 4.7D-01, -9.8D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.147487 2 C s 14 -1.288819 1 C s
# 72 -1.191683 3 C s 134 -0.914956 5 O s
# 161 -0.825893 6 O py 45 0.774513 2 C py
# 162 0.774966 6 O pz 17 -0.760810 1 C pz
# 214 0.722527 10 H s 65 -0.716258 3 C px
#
# Vector 222 Occ=0.000000D+00 E= 5.133092D+00
# MO Center= 5.4D-01, -9.2D-01, -8.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.167604 2 C s 196 1.118663 8 H s
# 72 1.072226 3 C s 10 -1.001446 1 C s
# 15 0.910998 1 C px 16 -0.888224 1 C py
# 44 -0.887646 2 C px 14 -0.870131 1 C s
# 161 0.866601 6 O py 46 -0.856620 2 C pz
#
# Vector 223 Occ=0.000000D+00 E= 5.188793D+00
# MO Center= -1.1D+00, -7.2D-01, -7.9D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.947127 1 C s 68 1.543385 3 C s
# 133 -1.545785 5 O pz 46 1.485858 2 C pz
# 129 1.174739 5 O pz 137 1.162757 5 O pz
# 42 -1.045026 2 C pz 45 0.776685 2 C py
# 10 -0.767154 1 C s 109 -0.757269 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.588066D+00
# MO Center= -1.2D+00, -7.3D-01, 3.6D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.514822 2 C s 131 1.546201 5 O px
# 134 -1.423317 5 O s 35 -1.284421 2 C s
# 53 -1.228608 2 C dxx 72 1.177845 3 C s
# 127 -1.054362 5 O px 36 0.949758 2 C px
# 132 0.904569 5 O py 148 0.834386 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617495D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.042968 1 C s 39 -1.367851 2 C s
# 162 1.264445 6 O pz 161 1.070571 6 O py
# 8 0.913160 1 C py 138 -0.874011 5 O s
# 158 -0.869810 6 O pz 6 -0.802714 1 C s
# 177 0.766606 6 O dxx 57 0.755828 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.990735D+00
# MO Center= -7.6D-01, -9.8D-01, -8.8D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.730236 2 C s 72 -2.006059 3 C s
# 39 -1.565515 2 C s 132 -1.345786 5 O py
# 160 -1.267428 6 O px 41 -1.207600 2 C py
# 234 1.129268 12 H s 204 -1.061632 9 H s
# 151 -1.051217 5 O dyy 45 0.969595 2 C py
#
# Vector 227 Occ=0.000000D+00 E= 6.010957D+00
# MO Center= -6.0D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.958315 2 C s 160 -1.471781 6 O px
# 244 -1.356028 13 H s 234 -1.251787 12 H s
# 132 1.186795 5 O py 177 0.993122 6 O dxx
# 56 -0.960323 2 C dyy 156 0.873943 6 O px
# 151 0.762957 5 O dyy 14 0.753679 1 C s
#
# Vector 228 Occ=0.000000D+00 E= 6.918795D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.829312 2 C s 14 -2.013806 1 C s
# 10 -1.320698 1 C s 146 1.295740 5 O dyz
# 172 -1.064035 6 O dxy 72 -0.933658 3 C s
# 173 0.893076 6 O dxz 152 -0.813229 5 O dyz
# 41 0.797951 2 C py 45 0.792428 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.957098D+00
# MO Center= -6.7D-01, -1.2D+00, -9.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.405290 5 O dyz 43 1.205177 2 C s
# 39 1.159132 2 C s 72 -1.101609 3 C s
# 172 1.026879 6 O dxy 152 -0.905562 5 O dyz
# 173 -0.885184 6 O dxz 10 -0.817762 1 C s
# 178 -0.651789 6 O dxy 57 0.577251 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.033874D+00
# MO Center= -6.4D-01, -1.2D+00, -9.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.388129 3 C s 144 1.272596 5 O dxz
# 10 -1.228986 1 C s 150 -0.909526 5 O dxz
# 43 -0.656021 2 C s 55 -0.632641 2 C dxz
# 172 -0.589262 6 O dxy 39 0.576187 2 C s
# 176 0.577165 6 O dzz 174 -0.561520 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.055893D+00
# MO Center= -4.6D-01, -1.3D+00, -1.2D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.112974 1 C s 134 -1.058145 5 O s
# 144 -1.007497 5 O dxz 14 0.959601 1 C s
# 42 -0.806314 2 C pz 150 0.714323 5 O dxz
# 176 0.678068 6 O dzz 174 -0.668488 6 O dyy
# 72 -0.591714 3 C s 6 -0.511133 1 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.127554D+00
# MO Center= -1.1D+00, -8.9D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.739784 2 C s 134 1.641663 5 O s
# 143 -1.440707 5 O dxy 43 -1.360649 2 C s
# 234 -1.220725 12 H s 136 1.149087 5 O py
# 149 1.103248 5 O dxy 10 -1.017928 1 C s
# 35 -0.898675 2 C s 54 0.860663 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.173516D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.941054 6 O s 14 -1.627555 1 C s
# 43 1.366360 2 C s 173 1.167220 6 O dxz
# 144 1.124556 5 O dxz 244 -0.996519 13 H s
# 175 -0.893679 6 O dyz 179 -0.896418 6 O dxz
# 164 -0.886149 6 O px 150 -0.873601 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.272084D+00
# MO Center= 1.5D-01, -1.6D+00, -2.0D+00, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.392143 6 O s 43 -1.967553 2 C s
# 175 -1.540845 6 O dyz 181 1.422046 6 O dyz
# 6 -1.297580 1 C s 244 -1.200216 13 H s
# 14 1.151571 1 C s 166 1.104928 6 O pz
# 165 1.074324 6 O py 10 -0.951026 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299288D+00
# MO Center= -1.2D+00, -8.5D-01, -2.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.425817 5 O s 43 -2.186928 2 C s
# 135 1.424131 5 O px 40 1.341374 2 C px
# 234 -1.314765 12 H s 35 -1.237853 2 C s
# 153 -1.114408 5 O dzz 143 1.072232 5 O dxy
# 138 1.025964 5 O s 68 -0.971578 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.487979D+00
# MO Center= -1.2D+00, -8.7D-01, -2.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.589356 2 C s 234 -1.785063 12 H s
# 138 -1.765175 5 O s 135 -1.475772 5 O px
# 39 1.405087 2 C s 136 1.342635 5 O py
# 40 -1.122474 2 C px 151 1.111046 5 O dyy
# 14 -1.023310 1 C s 145 -1.018731 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.496271D+00
# MO Center= -2.1D-03, -1.5D+00, -1.8D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.151467 2 C s 244 1.939314 13 H s
# 164 1.639778 6 O px 72 -1.459546 3 C s
# 14 -1.300331 1 C s 171 1.062491 6 O dxx
# 177 -1.061699 6 O dxx 10 -1.038438 1 C s
# 250 0.962393 13 H px 45 0.920740 2 C py
#
# Vector 238 Occ=0.000000D+00 E= 8.756997D+00
# MO Center= 4.8D-01, 7.0D-02, 1.2D+00, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.098824 3 C s 64 6.010486 3 C s
# 76 -3.133654 3 C dxx 79 -3.126927 3 C dyy
# 81 -3.121327 3 C dzz 82 -2.757053 3 C dxx
# 87 -2.740118 3 C dzz 85 -2.689811 3 C dyy
# 10 -2.043141 1 C s 43 -1.907888 2 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.840192D+00
# MO Center= 3.3D-01, -7.1D-01, -4.3D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.663734 2 C s 10 7.560805 1 C s
# 6 3.701509 1 C s 35 -3.536263 2 C s
# 68 2.929707 3 C s 27 -2.323422 1 C dyy
# 56 2.331288 2 C dyy 53 2.267338 2 C dxx
# 18 -2.249955 1 C dxx 21 -2.258245 1 C dyy
#
# Vector 240 Occ=0.000000D+00 E= 8.843528D+00
# MO Center= 2.9D-01, -7.5D-01, -4.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.799346 2 C s 10 4.950218 1 C s
# 6 4.293394 1 C s 43 -4.199655 2 C s
# 14 4.168612 1 C s 35 3.922874 2 C s
# 56 -2.528902 2 C dyy 58 -2.408143 2 C dzz
# 47 -2.386894 2 C dxx 52 -2.392500 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434098D+01
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 3.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.353091 4 Cl s 92 4.869026 4 Cl s
# 90 -3.142704 4 Cl s 113 -2.636799 4 Cl dxx
# 116 -2.644153 4 Cl dyy 118 -2.636467 4 Cl dzz
# 119 -2.111134 4 Cl dxx 124 -2.111791 4 Cl dzz
# 122 -2.077836 4 Cl dyy 109 -1.634487 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776717D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.705309 6 O s 163 6.200076 6 O s
# 43 -5.203125 2 C s 14 5.002979 1 C s
# 174 -3.307930 6 O dyy 176 -3.305836 6 O dzz
# 171 -3.288053 6 O dxx 167 -3.119288 6 O s
# 182 -2.720749 6 O dzz 180 -2.706470 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781860D+01
# MO Center= -1.4D+00, -7.6D-01, 7.7D-03, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.626671 5 O s 134 6.568257 5 O s
# 43 5.845887 2 C s 138 -3.904172 5 O s
# 142 -3.304935 5 O dxx 147 -3.314401 5 O dzz
# 145 -3.297442 5 O dyy 14 -3.018914 1 C s
# 148 -2.796704 5 O dxx 153 -2.776339 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602170D+01
# MO Center= 7.8D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.226748 4 Cl px 94 3.201596 4 Cl px
# 100 -2.306217 4 Cl px 103 1.267190 4 Cl px
# 99 -1.158235 4 Cl pz 96 -1.149203 4 Cl pz
# 102 0.827935 4 Cl pz 106 -0.618927 4 Cl px
# 98 0.470872 4 Cl py 95 0.467242 4 Cl py
#
# Vector 245 Occ=0.000000D+00 E= 2.615017D+01
# MO Center= 7.8D-02, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.474252 2 C s 99 -3.264711 4 Cl pz
# 96 -3.243007 4 Cl pz 102 2.355066 4 Cl pz
# 72 -2.025026 3 C s 14 -1.851024 1 C s
# 39 -1.839201 2 C s 105 -1.329738 4 Cl pz
# 97 -1.116398 4 Cl px 94 -1.109050 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717857D+01
# MO Center= 8.7D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.521301 4 Cl py 98 3.511236 4 Cl py
# 101 -2.751957 4 Cl py 104 2.018224 4 Cl py
# 39 1.762193 2 C s 68 1.748469 3 C s
# 93 -1.149833 4 Cl s 70 0.902903 3 C py
# 92 0.782898 4 Cl s 10 -0.717807 1 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.504462D+01
# MO Center= 4.2D-01, -2.4D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.712049 3 C s 64 5.184404 3 C s
# 39 4.345376 2 C s 60 -4.225728 3 C s
# 43 -3.501180 2 C s 14 3.059672 1 C s
# 85 -2.877503 3 C dyy 87 -2.721588 3 C dzz
# 82 -2.707564 3 C dxx 79 -2.612389 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550681D+01
# MO Center= 5.0D-01, -6.4D-01, -6.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.316029 1 C s 39 6.837741 2 C s
# 6 4.681668 1 C s 2 -3.856810 1 C s
# 68 -3.636021 3 C s 14 3.567444 1 C s
# 43 -3.069258 2 C s 24 -2.662375 1 C dxx
# 29 -2.660198 1 C dzz 27 -2.481624 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587713D+01
# MO Center= 1.9D-01, -7.2D-01, -1.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.637378 2 C s 10 -7.092391 1 C s
# 68 -3.850416 3 C s 31 -3.744457 2 C s
# 35 3.756507 2 C s 56 -3.018788 2 C dyy
# 53 -2.886451 2 C dxx 58 -2.832335 2 C dzz
# 2 2.441729 1 C s 50 -2.321335 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731043D+01
# MO Center= 8.7D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.937821 6 O s 159 5.145889 6 O s
# 14 4.828524 1 C s 43 -4.503703 2 C s
# 155 -4.180684 6 O s 167 -3.251963 6 O s
# 154 2.607922 6 O s 180 -2.374712 6 O dyy
# 182 -2.383036 6 O dzz 177 -2.355893 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771794D+01
# MO Center= -1.3D+00, -8.2D-01, -1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.494198 2 C s 134 6.475923 5 O s
# 130 5.108095 5 O s 14 -4.378145 1 C s
# 138 -4.257329 5 O s 126 -4.212823 5 O s
# 125 2.614928 5 O s 148 -2.509408 5 O dxx
# 151 -2.466588 5 O dyy 153 -2.471566 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211141D+02
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766592 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201159 4 Cl s
# 92 1.088511 4 Cl s 91 0.776491 4 Cl s
# 113 -0.623583 4 Cl dxx 116 -0.624985 4 Cl dyy
# 118 -0.623506 4 Cl dzz 119 -0.469060 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.04292590 y = 0.10916947 z = 0.04843499
#
# moments of inertia (a.u.)
# ------------------
# 1222.701743187103 -43.460974517863 21.128992021933
# -43.460974517863 722.526951258805 -447.609238322673
# 21.128992021933 -447.609238322673 868.572765625465
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.218205 0.634317 0.634317 -1.050430
# 1 0 1 0 0.138359 -0.293839 -0.293839 0.726037
# 1 0 0 1 0.599279 -0.350653 -0.350653 1.300585
#
# 2 2 0 0 -31.921897 -70.135514 -70.135514 108.349132
# 2 1 1 0 -1.129304 -10.721325 -10.721325 20.313345
# 2 1 0 1 2.890907 5.729966 5.729966 -8.569025
# 2 0 2 0 -36.673280 -192.892574 -192.892574 349.111868
# 2 0 1 1 -3.906251 -114.691913 -114.691913 225.477575
# 2 0 0 2 -34.585056 -164.393444 -164.393444 294.201832
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.252775 -1.245264 -2.185618 -0.000302 -0.000315 0.000117
# 2 C -0.066694 -1.559669 0.360116 -0.000003 0.000141 -0.000119
# 3 C 0.883207 0.197395 2.422176 -0.000029 0.000381 -0.000002
# 4 Cl 0.145874 3.501748 1.753970 0.000041 -0.000130 0.000008
# 5 O -2.740165 -1.412713 0.053552 0.000034 -0.000093 0.000017
# 6 O 0.397324 -3.082242 -3.938649 0.000024 -0.000030 0.000023
# 7 H 3.283139 -1.530358 -1.974322 0.000083 0.000116 -0.000069
# 8 H 0.950366 0.670342 -2.907426 0.000116 0.000093 -0.000000
# 9 H 0.287553 -3.484686 1.022956 0.000002 -0.000084 -0.000027
# 10 H 2.922219 0.089724 2.630763 0.000038 -0.000073 0.000026
# 11 H -0.029240 -0.216701 4.210744 -0.000027 -0.000083 0.000049
# 12 H -3.194033 0.345912 -0.116540 -0.000006 0.000037 -0.000008
# 13 H -1.423298 -3.073051 -3.882348 0.000028 0.000040 -0.000015
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 98.16 |
# ----------------------------------------
# | WALL | 0.12 | 98.18 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 13 -729.30249084 -1.9D-06 0.00014 0.00004 0.00253 0.00863 4973.9
# ok ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52644 -0.00008
# 2 Stretch 1 6 1.41790 -0.00003
# 3 Stretch 1 7 1.09071 0.00006
# 4 Stretch 1 8 1.09503 0.00007
# 5 Stretch 2 3 1.51918 0.00012
# 6 Stretch 2 5 1.42613 -0.00003
# 7 Stretch 2 9 1.09356 0.00007
# 8 Stretch 3 4 1.82615 -0.00014
# 9 Stretch 3 10 1.08613 0.00004
# 10 Stretch 3 11 1.08488 0.00007
# 11 Stretch 5 12 0.96532 0.00004
# 12 Stretch 6 13 0.96390 -0.00003
# 13 Bend 1 2 3 114.57276 0.00003
# 14 Bend 1 2 5 110.33067 -0.00001
# 15 Bend 1 2 9 107.83012 -0.00002
# 16 Bend 1 6 13 107.18315 -0.00002
# 17 Bend 2 1 6 110.89393 0.00002
# 18 Bend 2 1 7 110.18470 0.00003
# 19 Bend 2 1 8 109.99253 0.00000
# 20 Bend 2 3 4 112.10260 0.00001
# 21 Bend 2 3 10 111.69086 -0.00002
# 22 Bend 2 3 11 110.83959 -0.00004
# 23 Bend 2 5 12 108.05876 -0.00000
# 24 Bend 3 2 5 112.12134 -0.00000
# 25 Bend 3 2 9 106.44055 0.00001
# 26 Bend 4 3 10 106.38973 0.00002
# 27 Bend 4 3 11 105.50006 0.00003
# 28 Bend 5 2 9 104.91187 -0.00001
# 29 Bend 6 1 7 106.66281 -0.00001
# 30 Bend 6 1 8 111.08728 0.00001
# 31 Bend 7 1 8 107.92445 -0.00005
# 32 Bend 10 3 11 110.05315 0.00001
# 33 Torsion 1 2 3 4 66.64803 0.00000
# 34 Torsion 1 2 3 10 -52.64619 -0.00001
# 35 Torsion 1 2 3 11 -175.75724 0.00002
# 36 Torsion 1 2 5 12 -78.26887 -0.00002
# 37 Torsion 2 1 6 13 48.68189 0.00001
# 38 Torsion 3 2 1 6 175.37979 -0.00000
# 39 Torsion 3 2 1 7 57.51790 -0.00002
# 40 Torsion 3 2 1 8 -61.34258 0.00002
# 41 Torsion 3 2 5 12 50.73168 0.00001
# 42 Torsion 4 3 2 5 -60.09785 -0.00001
# 43 Torsion 4 3 2 9 -174.27580 -0.00001
# 44 Torsion 5 2 1 6 -56.95813 0.00001
# 45 Torsion 5 2 1 7 -174.82002 -0.00001
# 46 Torsion 5 2 1 8 66.31949 0.00004
# 47 Torsion 5 2 3 10 -179.39207 -0.00003
# 48 Torsion 5 2 3 11 57.49688 0.00000
# 49 Torsion 6 1 2 9 57.08668 -0.00001
# 50 Torsion 7 1 2 9 -60.77521 -0.00003
# 51 Torsion 7 1 6 13 168.66737 0.00005
# 52 Torsion 8 1 2 9 -179.63569 0.00001
# 53 Torsion 8 1 6 13 -73.96318 -0.00002
# 54 Torsion 9 2 3 10 66.42998 -0.00002
# 55 Torsion 9 2 3 11 -56.68107 0.00001
# 56 Torsion 9 2 5 12 165.84475 0.00001
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 4973.2
# Time prior to 1st pass: 4973.2
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024901678 -1.04D+03 2.87D-05 9.19D-06 5006.7
# d= 0,ls=0.0,diis 2 -729.3024913465 -1.18D-06 9.13D-06 2.18D-06 5040.2
# d= 0,ls=0.0,diis 3 -729.3024909925 3.54D-07 5.86D-06 6.30D-06 5073.6
#
#
# Total DFT energy = -729.302490992519
# One electron energy = -1616.328181871829
# Coulomb energy = 641.877489560370
# Exchange-Corr. energy = -64.377502588304
# Nuclear repulsion energy = 309.525703907244
#
# Numeric. integr. density = 57.999969486696
#
# Total iterative time = 100.4s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015599D+02
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915285D+01
# MO Center= -1.5D+00, -7.5D-01, 2.8D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037242 5 O s 43 0.034863 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913392D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.038158 2 C s 14 0.034359 1 C s
# 163 0.034529 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025339D+01
# MO Center= 4.4D-01, 5.9D-02, 1.2D+00, r^2= 1.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.551321 3 C s 60 0.442113 3 C s
# 30 0.124585 2 C s 31 0.099896 2 C s
# 68 0.064112 3 C s 64 0.029683 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025284D+01
# MO Center= -1.1D-02, -7.8D-01, 2.4D-01, r^2= 1.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.551421 2 C s 31 0.441827 2 C s
# 59 -0.124636 3 C s 60 -0.099844 3 C s
# 39 0.086595 2 C s 68 -0.025690 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023025D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453002 1 C s
# 10 0.071446 1 C s 6 0.028627 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473965D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.238197D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.182447 4 Cl py 98 0.319747 4 Cl py
# 94 -0.264929 4 Cl px 96 -0.230439 4 Cl pz
# 97 -0.071638 4 Cl px 99 -0.062310 4 Cl pz
# 101 0.050785 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228961D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.898603 4 Cl px 96 0.769270 4 Cl pz
# 95 0.351263 4 Cl py 97 0.242912 4 Cl px
# 99 0.207952 4 Cl pz 98 0.094957 4 Cl py
# 100 0.037969 4 Cl px 102 0.032496 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228524D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.936888 4 Cl pz 94 -0.803078 4 Cl px
# 99 0.253259 4 Cl pz 97 -0.217087 4 Cl px
# 102 0.039548 4 Cl pz 100 -0.033903 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057351D+00
# MO Center= -9.4D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.448591 5 O s 134 0.296584 5 O s
# 159 0.203184 6 O s 35 0.159578 2 C s
# 126 -0.151934 5 O s 163 0.131973 6 O s
# 125 -0.098565 5 O s 6 0.092456 1 C s
# 233 0.079516 12 H s 155 -0.069109 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026150D+00
# MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469444 6 O s 163 0.302285 6 O s
# 130 -0.232436 5 O s 155 -0.157860 6 O s
# 134 -0.154776 5 O s 6 0.124185 1 C s
# 154 -0.102358 6 O s 43 -0.101205 2 C s
# 243 0.083117 13 H s 126 0.078316 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.723597D-01
# MO Center= 1.8D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.556598 4 Cl s 91 -0.311781 4 Cl s
# 64 0.270125 3 C s 93 0.211432 4 Cl s
# 90 -0.172822 4 Cl s 130 -0.102001 5 O s
# 109 0.095305 4 Cl s 60 -0.094826 3 C s
# 35 0.087282 2 C s 89 0.084646 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754630D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.342740 4 Cl s 35 -0.306339 2 C s
# 6 -0.210478 1 C s 91 -0.190705 4 Cl s
# 64 -0.169514 3 C s 43 0.143718 2 C s
# 93 0.143848 4 Cl s 130 0.136056 5 O s
# 159 0.111049 6 O s 31 0.108374 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.935948D-01
# MO Center= 4.4D-01, -2.6D-01, -7.8D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318520 1 C s 64 -0.291827 3 C s
# 92 0.232428 4 Cl s 91 -0.130593 4 Cl s
# 159 -0.127888 6 O s 93 0.121598 4 Cl s
# 68 -0.113182 3 C s 2 -0.110036 1 C s
# 38 -0.109548 2 C pz 60 0.099898 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.280500D-01
# MO Center= -1.6D-01, -5.1D-01, 1.1D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252337 2 C s 64 -0.205691 3 C s
# 43 -0.178523 2 C s 6 -0.168612 1 C s
# 92 0.157586 4 Cl s 131 0.140803 5 O px
# 132 -0.128472 5 O py 234 -0.101764 12 H s
# 93 0.098131 4 Cl s 127 0.095677 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.407570D-01
# MO Center= -2.3D-02, -8.6D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.206929 6 O px 156 0.143105 6 O px
# 43 0.137431 2 C s 164 0.133760 6 O px
# 244 -0.129750 13 H s 132 -0.121194 5 O py
# 8 -0.115476 1 C py 9 -0.112510 1 C pz
# 37 -0.112441 2 C py 67 0.108198 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.107550D-01
# MO Center= -1.5D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.167687 5 O px 36 0.155832 2 C px
# 135 -0.128798 5 O px 132 0.119866 5 O py
# 127 -0.113876 5 O px 234 0.113175 12 H s
# 8 -0.108097 1 C py 32 0.106646 2 C px
# 194 -0.104667 8 H s 204 0.097402 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.019719D-01
# MO Center= 1.5D-01, -2.8D-01, 5.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.206768 3 C px 214 0.163042 10 H s
# 61 0.146672 3 C px 14 -0.129315 1 C s
# 69 0.126407 3 C px 38 -0.120868 2 C pz
# 213 0.120966 10 H s 134 0.120248 5 O s
# 37 -0.116476 2 C py 132 -0.109403 5 O py
#
# Vector 20 Occ=2.000000D+00 E=-4.628167D-01
# MO Center= 2.2D-01, -3.7D-01, -2.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.150962 4 Cl py 8 0.141677 1 C py
# 160 -0.141036 6 O px 67 0.117086 3 C pz
# 162 -0.105826 6 O pz 7 0.102279 1 C px
# 194 0.101983 8 H s 224 0.102410 11 H s
# 244 0.099409 13 H s 4 0.098046 1 C py
#
# Vector 21 Occ=2.000000D+00 E=-4.593317D-01
# MO Center= 1.5D-01, -4.3D-01, 1.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.153880 3 C pz 224 0.142277 11 H s
# 162 0.130420 6 O pz 7 -0.125272 1 C px
# 65 -0.110129 3 C px 38 -0.107956 2 C pz
# 166 0.108255 6 O pz 63 0.107446 3 C pz
# 71 0.107531 3 C pz 223 0.107036 11 H s
#
# Vector 22 Occ=2.000000D+00 E=-4.357405D-01
# MO Center= 5.4D-01, -1.9D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.224223 4 Cl py 161 0.171191 6 O py
# 7 -0.156354 1 C px 184 -0.148004 7 H s
# 95 -0.146309 4 Cl py 165 0.135131 6 O py
# 66 -0.134448 3 C py 9 -0.133709 1 C pz
# 93 0.126553 4 Cl s 157 0.116195 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042297D-01
# MO Center= -1.7D-01, -1.2D-01, 2.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.270611 4 Cl py 131 0.190259 5 O px
# 95 -0.175705 4 Cl py 135 0.156149 5 O px
# 101 0.131203 4 Cl py 127 0.129369 5 O px
# 107 0.126743 4 Cl py 93 0.117000 4 Cl s
# 161 -0.114187 6 O py 66 -0.105731 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.667343D-01
# MO Center= -3.3D-01, -6.5D-01, -1.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.261335 2 C s 72 -0.203556 3 C s
# 132 0.192980 5 O py 204 0.161685 9 H s
# 37 -0.160060 2 C py 136 0.155528 5 O py
# 162 -0.156052 6 O pz 134 -0.151621 5 O s
# 166 -0.138557 6 O pz 128 0.135606 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.542947D-01
# MO Center= -1.2D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.186430 6 O px 163 -0.186410 6 O s
# 133 0.176852 5 O pz 162 0.163365 6 O pz
# 137 0.160715 5 O pz 164 -0.142794 6 O px
# 166 0.140469 6 O pz 159 -0.132529 6 O s
# 156 -0.131135 6 O px 161 0.126690 6 O py
#
# Vector 26 Occ=2.000000D+00 E=-3.282153D-01
# MO Center= -3.9D-02, 1.2D+00, 7.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.410701 2 C s 105 0.406978 4 Cl pz
# 108 0.283011 4 Cl pz 96 -0.253380 4 Cl pz
# 103 0.230747 4 Cl px 102 0.191823 4 Cl pz
# 72 -0.181971 3 C s 106 0.162532 4 Cl px
# 104 0.157685 4 Cl py 14 -0.146746 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.213275D-01
# MO Center= 1.1D-01, 1.3D+00, 6.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.421606 4 Cl px 106 0.291870 4 Cl px
# 105 -0.283555 4 Cl pz 94 -0.261817 4 Cl px
# 100 0.198543 4 Cl px 108 -0.198161 4 Cl pz
# 96 0.176603 4 Cl pz 102 -0.134163 4 Cl pz
# 196 0.113730 8 H s 224 0.101663 11 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.146501D-01
# MO Center= -5.0D-01, -4.7D-01, -2.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.304294 5 O pz 137 0.294048 5 O pz
# 129 0.210552 5 O pz 72 0.203166 3 C s
# 103 -0.197996 4 Cl px 43 -0.171077 2 C s
# 161 -0.160416 6 O py 106 -0.139640 4 Cl px
# 165 -0.138954 6 O py 94 0.122385 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.803738D-01
# MO Center= 5.8D-02, -9.5D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.281615 2 C s 162 0.249877 6 O pz
# 166 0.245236 6 O pz 161 -0.223256 6 O py
# 165 -0.208930 6 O py 14 -0.207363 1 C s
# 158 0.173050 6 O pz 105 0.158262 4 Cl pz
# 157 -0.153804 6 O py 137 -0.144368 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.880700D-02
# MO Center= 2.4D-01, 6.8D-01, 9.9D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.796435 3 C s 109 -2.205773 4 Cl s
# 43 -1.199795 2 C s 74 1.101545 3 C py
# 111 0.878477 4 Cl py 216 -0.780219 10 H s
# 196 0.597154 8 H s 68 0.562515 3 C s
# 45 -0.535051 2 C py 226 -0.495146 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.577622D-02
# MO Center= 2.9D-01, -1.9D-01, 7.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.335506 1 C s 72 3.116162 3 C s
# 43 -1.481326 2 C s 226 -1.198626 11 H s
# 206 -0.940581 9 H s 216 -0.927832 10 H s
# 45 -0.776507 2 C py 196 -0.707688 8 H s
# 186 -0.538346 7 H s 236 -0.495185 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.220806D-03
# MO Center= -4.2D-01, -4.5D-02, -5.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.593435 10 H s 72 1.228215 3 C s
# 109 -1.085196 4 Cl s 73 -1.039238 3 C px
# 246 -1.011720 13 H s 46 -0.934443 2 C pz
# 236 -0.870266 12 H s 111 0.621744 4 Cl py
# 196 -0.608491 8 H s 186 0.583858 7 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.145161D-02
# MO Center= 5.0D-01, -4.9D-01, 4.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.925697 1 C s 226 2.625663 11 H s
# 43 -2.471865 2 C s 186 -1.882763 7 H s
# 72 -1.357980 3 C s 73 1.133940 3 C px
# 45 -0.978173 2 C py 216 -0.926976 10 H s
# 206 -0.893473 9 H s 236 0.784781 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.335208D-02
# MO Center= 3.8D-01, -1.3D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.946080 9 H s 45 2.339963 2 C py
# 43 -1.943756 2 C s 216 -1.256540 10 H s
# 196 -0.946411 8 H s 186 -0.873637 7 H s
# 205 0.767685 9 H s 73 0.658790 3 C px
# 236 -0.633911 12 H s 44 -0.575021 2 C px
#
# Vector 35 Occ=0.000000D+00 E= 3.521936D-02
# MO Center= 2.4D-01, 5.4D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.476180 1 C s 43 -7.962795 2 C s
# 196 -4.096749 8 H s 226 -3.398662 11 H s
# 216 2.951849 10 H s 45 -1.948433 2 C py
# 72 1.929999 3 C s 73 -1.820367 3 C px
# 236 1.616160 12 H s 15 -1.377542 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.777864D-02
# MO Center= 6.6D-01, -3.4D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.328265 2 C s 72 -11.649439 3 C s
# 216 3.261128 10 H s 186 -2.901352 7 H s
# 75 2.641997 3 C pz 45 2.193926 2 C py
# 246 1.714555 13 H s 15 1.596546 1 C px
# 109 1.343991 4 Cl s 236 -1.261972 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.780806D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.995257 9 H s 186 3.901967 7 H s
# 43 3.457185 2 C s 196 -3.409149 8 H s
# 226 3.240183 11 H s 45 -2.754966 2 C py
# 14 -2.450995 1 C s 75 -1.575396 3 C pz
# 16 1.411594 1 C py 17 -1.384969 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.343720D-02
# MO Center= 5.1D-01, -3.1D-01, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.097304 3 C s 43 -8.767156 2 C s
# 44 -2.741810 2 C px 75 -2.503793 3 C pz
# 186 -2.384565 7 H s 15 2.056665 1 C px
# 45 -1.868991 2 C py 109 -1.812597 4 Cl s
# 196 1.723908 8 H s 73 -1.479348 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.094257D-02
# MO Center= 2.1D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.722440 3 C s 109 -4.454572 4 Cl s
# 43 -2.873299 2 C s 111 2.416916 4 Cl py
# 74 2.266329 3 C py 73 -1.454782 3 C px
# 226 -1.419469 11 H s 44 1.310328 2 C px
# 196 -1.301890 8 H s 206 1.236296 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.058854D-02
# MO Center= 2.5D-01, -3.4D-01, 2.3D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.748579 2 C s 14 -8.863629 1 C s
# 72 -7.079012 3 C s 45 5.216410 2 C py
# 206 3.580849 9 H s 75 2.652202 3 C pz
# 17 -2.618919 1 C pz 138 -2.590856 5 O s
# 73 2.217403 3 C px 15 2.079224 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.043197D-02
# MO Center= -1.1D-01, 3.3D-01, -1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.855319 1 C s 43 -4.720273 2 C s
# 15 -3.614755 1 C px 17 3.407892 1 C pz
# 46 2.480144 2 C pz 167 -2.368775 6 O s
# 72 -2.031475 3 C s 206 -1.938927 9 H s
# 75 1.673749 3 C pz 138 -1.646451 5 O s
#
# Vector 42 Occ=0.000000D+00 E= 9.551773D-02
# MO Center= -1.4D-01, -4.5D-01, -8.8D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.699152 2 C s 14 -8.981573 1 C s
# 72 -8.075002 3 C s 75 4.274912 3 C pz
# 16 2.887980 1 C py 167 2.416787 6 O s
# 186 2.394291 7 H s 216 -2.344696 10 H s
# 246 2.068830 13 H s 44 2.038275 2 C px
#
# Vector 43 Occ=0.000000D+00 E= 1.001935D-01
# MO Center= 2.8D-01, -3.3D-01, 5.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.342181 7 H s 206 -4.361910 9 H s
# 14 4.259082 1 C s 43 3.777521 2 C s
# 216 -3.033499 10 H s 72 -2.605368 3 C s
# 109 2.533733 4 Cl s 75 2.510845 3 C pz
# 15 -2.261286 1 C px 17 2.221245 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089688D-01
# MO Center= 9.1D-01, -2.5D-01, 7.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.811638 3 C s 43 4.772503 2 C s
# 206 -3.370830 9 H s 45 -3.141071 2 C py
# 186 -2.940772 7 H s 15 2.703503 1 C px
# 14 -2.269467 1 C s 226 -2.148206 11 H s
# 216 -2.042370 10 H s 73 1.570948 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.121570D-01
# MO Center= -6.9D-01, 1.1D+00, 2.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -8.371296 3 C s 43 7.721650 2 C s
# 44 2.880288 2 C px 236 2.701751 12 H s
# 14 -2.580939 1 C s 110 1.810150 4 Cl px
# 206 -1.655248 9 H s 112 1.638203 4 Cl pz
# 109 1.289371 4 Cl s 73 -0.820214 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164307D-01
# MO Center= 7.6D-01, 1.5D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.458578 3 C s 43 -6.746332 2 C s
# 16 -3.549997 1 C py 14 3.496238 1 C s
# 216 -3.036940 10 H s 196 2.935462 8 H s
# 109 -2.762308 4 Cl s 186 -2.689640 7 H s
# 236 1.809396 12 H s 206 -1.660886 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.197287D-01
# MO Center= 2.6D-02, -1.1D+00, -9.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.910959 2 C s 72 -17.807868 3 C s
# 46 9.662411 2 C pz 45 7.212534 2 C py
# 74 5.492229 3 C py 73 5.113317 3 C px
# 216 -3.855883 10 H s 14 -3.532463 1 C s
# 186 2.499044 7 H s 109 -2.419446 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 1.261365D-01
# MO Center= 1.1D+00, -4.0D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.051138 3 C s 73 -5.476602 3 C px
# 226 -5.452581 11 H s 14 -5.119968 1 C s
# 216 4.936159 10 H s 45 -4.368523 2 C py
# 186 4.282571 7 H s 206 -3.893721 9 H s
# 43 3.227113 2 C s 44 2.990341 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.281754D-01
# MO Center= 1.4D-01, 1.3D-01, 2.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 -4.601526 8 H s 206 4.502965 9 H s
# 45 4.289170 2 C py 46 -4.160570 2 C pz
# 226 -3.756135 11 H s 109 3.482065 4 Cl s
# 73 -3.463473 3 C px 74 -3.413568 3 C py
# 43 3.152300 2 C s 17 -2.995586 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.382143D-01
# MO Center= 2.8D-02, 5.4D-01, -8.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.494401 1 C s 43 -22.717999 2 C s
# 46 9.615977 2 C pz 196 -8.539223 8 H s
# 15 -5.258598 1 C px 45 -3.539746 2 C py
# 74 3.157626 3 C py 167 -3.075654 6 O s
# 236 2.293094 12 H s 17 2.207579 1 C pz
#
# Vector 51 Occ=0.000000D+00 E= 1.440397D-01
# MO Center= 3.8D-01, -7.6D-01, 8.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.405927 2 C s 72 -31.721604 3 C s
# 206 -7.554259 9 H s 109 7.391133 4 Cl s
# 14 -5.106298 1 C s 226 4.823274 11 H s
# 44 4.362248 2 C px 196 -3.663082 8 H s
# 46 3.470863 2 C pz 17 -3.076657 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.498781D-01
# MO Center= 8.2D-01, -6.4D-01, 3.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.449875 3 C s 14 -16.280240 1 C s
# 45 -7.696160 2 C py 186 7.637548 7 H s
# 43 -7.198400 2 C s 75 -6.924561 3 C pz
# 46 -6.888364 2 C pz 17 -5.980885 1 C pz
# 216 -5.910524 10 H s 226 5.906072 11 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.652110D-01
# MO Center= 1.2D-01, -3.7D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.633121 2 C s 14 18.482609 1 C s
# 72 -8.313757 3 C s 46 7.536440 2 C pz
# 109 7.389957 4 Cl s 17 5.285644 1 C pz
# 138 4.198816 5 O s 45 -3.966763 2 C py
# 75 3.369594 3 C pz 226 -2.821754 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.744117D-01
# MO Center= 3.3D-01, -9.6D-02, 2.5D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.464540 2 C s 14 -20.959246 1 C s
# 72 -11.863293 3 C s 44 6.441106 2 C px
# 75 5.717627 3 C pz 74 5.619092 3 C py
# 17 -4.937431 1 C pz 109 -4.872167 4 Cl s
# 196 -4.793584 8 H s 16 3.548750 1 C py
#
# Vector 55 Occ=0.000000D+00 E= 1.771179D-01
# MO Center= 4.8D-01, -2.0D-01, 2.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.456377 2 C s 109 -14.712893 4 Cl s
# 14 -12.906593 1 C s 74 7.821931 3 C py
# 44 7.001879 2 C px 72 6.110152 3 C s
# 17 -5.047639 1 C pz 196 -4.718495 8 H s
# 111 4.507235 4 Cl py 73 -4.264949 3 C px
#
# Vector 56 Occ=0.000000D+00 E= 1.842807D-01
# MO Center= 2.3D-02, -9.5D-01, -8.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.707315 2 C s 14 -18.050266 1 C s
# 72 -13.102321 3 C s 45 8.245480 2 C py
# 15 5.252559 1 C px 186 -5.046061 7 H s
# 17 -4.262042 1 C pz 206 3.626713 9 H s
# 196 3.522405 8 H s 16 -2.588813 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.014784D-01
# MO Center= -1.5D-01, -4.4D-01, -3.3D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.051502 2 C s 72 -16.797899 3 C s
# 46 4.861958 2 C pz 73 4.642992 3 C px
# 14 -4.238579 1 C s 75 4.119541 3 C pz
# 45 3.759989 2 C py 216 -3.300406 10 H s
# 74 3.150392 3 C py 196 3.016138 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.176248D-01
# MO Center= 1.9D-01, -4.5D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.125466 2 C s 72 -20.412960 3 C s
# 74 7.448553 3 C py 45 6.841010 2 C py
# 109 -6.649520 4 Cl s 14 -4.926543 1 C s
# 75 4.816927 3 C pz 46 4.370103 2 C pz
# 44 3.921990 2 C px 10 3.370225 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.239512D-01
# MO Center= -3.8D-01, -2.2D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -26.618984 2 C s 14 24.975505 1 C s
# 72 16.541475 3 C s 109 -7.579154 4 Cl s
# 46 6.407608 2 C pz 39 5.238322 2 C s
# 17 4.884344 1 C pz 45 -4.053342 2 C py
# 15 -3.963448 1 C px 235 3.409801 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.291220D-01
# MO Center= -2.3D-01, -7.5D-01, -6.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.119499 1 C s 43 -16.966438 2 C s
# 46 7.576248 2 C pz 72 -6.641735 3 C s
# 17 5.306763 1 C pz 109 -3.288691 4 Cl s
# 45 3.181952 2 C py 39 -2.700491 2 C s
# 75 2.601114 3 C pz 205 2.470082 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.382637D-01
# MO Center= 5.1D-02, -7.5D-01, -7.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.223896 3 C s 43 15.849535 2 C s
# 14 -9.807210 1 C s 10 -5.759646 1 C s
# 46 5.631354 2 C pz 73 5.501305 3 C px
# 226 4.607887 11 H s 39 4.285669 2 C s
# 109 3.247622 4 Cl s 74 3.095310 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.491009D-01
# MO Center= 2.2D-01, -2.7D-01, 1.6D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.768933 1 C s 43 -23.732797 2 C s
# 72 9.147044 3 C s 68 6.191980 3 C s
# 45 -5.514285 2 C py 39 -4.335908 2 C s
# 17 4.181918 1 C pz 15 -3.823864 1 C px
# 109 3.331364 4 Cl s 46 3.002395 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.555645D-01
# MO Center= -2.0D-01, -7.2D-01, -6.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.051576 3 C s 43 -18.099546 2 C s
# 109 -7.059260 4 Cl s 75 -5.654531 3 C pz
# 45 -4.933124 2 C py 44 -3.370065 2 C px
# 215 -2.288496 10 H s 39 -2.086423 2 C s
# 138 2.095605 5 O s 140 2.023236 5 O py
#
# Vector 64 Occ=0.000000D+00 E= 2.682367D-01
# MO Center= 1.1D-02, -9.3D-01, 4.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.696121 3 C s 14 -15.988740 1 C s
# 109 -7.530170 4 Cl s 206 6.967918 9 H s
# 46 -6.786387 2 C pz 45 6.494255 2 C py
# 43 -4.871242 2 C s 205 4.305431 9 H s
# 216 -4.008772 10 H s 75 -3.799746 3 C pz
#
# Vector 65 Occ=0.000000D+00 E= 2.694808D-01
# MO Center= 8.8D-03, -2.9D-01, -8.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 29.478461 3 C s 14 -25.523278 1 C s
# 109 -9.002577 4 Cl s 46 -6.763245 2 C pz
# 75 -5.354797 3 C pz 17 -5.289875 1 C pz
# 195 4.365592 8 H s 215 -3.061317 10 H s
# 196 2.991060 8 H s 10 -2.781868 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.914964D-01
# MO Center= 1.8D-01, -7.9D-01, -8.2D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 35.679152 3 C s 43 -24.924806 2 C s
# 109 -13.662942 4 Cl s 45 -5.835955 2 C py
# 15 -5.072886 1 C px 73 -4.785795 3 C px
# 75 -4.456688 3 C pz 225 -3.660564 11 H s
# 186 3.626843 7 H s 74 3.536854 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014258D-01
# MO Center= 2.6D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.860097 2 C s 14 -12.771131 1 C s
# 72 -8.495813 3 C s 17 -7.648586 1 C pz
# 44 6.773598 2 C px 74 5.250504 3 C py
# 196 -5.219862 8 H s 186 4.742909 7 H s
# 46 4.199734 2 C pz 15 -3.792441 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154525D-01
# MO Center= 1.9D-02, -7.4D-01, -3.2D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.625950 3 C s 109 -11.165900 4 Cl s
# 43 10.634743 2 C s 45 6.283893 2 C py
# 14 -5.547732 1 C s 46 -5.249796 2 C pz
# 206 4.288305 9 H s 215 -3.661719 10 H s
# 44 3.597681 2 C px 185 -3.391866 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.470321D-01
# MO Center= -3.7D-01, -1.7D+00, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -22.216954 2 C s 14 21.220633 1 C s
# 45 8.813924 2 C py 46 7.979100 2 C pz
# 206 7.334254 9 H s 72 -5.005523 3 C s
# 140 -4.710826 5 O py 235 4.508484 12 H s
# 205 4.364527 9 H s 186 -3.452715 7 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.480895D-01
# MO Center= -2.7D-01, -8.1D-01, 2.4D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.387316 2 C s 138 -8.848929 5 O s
# 186 -6.761353 7 H s 14 6.269368 1 C s
# 45 6.191691 2 C py 15 5.213001 1 C px
# 16 -5.089479 1 C py 109 -4.981214 4 Cl s
# 39 3.887141 2 C s 44 -3.532114 2 C px
#
# Vector 71 Occ=0.000000D+00 E= 3.536979D-01
# MO Center= -4.7D-01, -9.4D-01, -1.1D+00, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.901334 2 C s 72 -12.485565 3 C s
# 167 12.409558 6 O s 14 -7.171030 1 C s
# 245 -6.683679 13 H s 138 6.098937 5 O s
# 46 5.480946 2 C pz 15 4.251761 1 C px
# 235 -4.055587 12 H s 45 3.822509 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 3.729013D-01
# MO Center= -1.1D-01, -3.5D-01, -2.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.017288 2 C s 14 -20.773159 1 C s
# 138 -12.030465 5 O s 45 8.845596 2 C py
# 167 6.677032 6 O s 109 -5.286464 4 Cl s
# 206 4.965969 9 H s 46 -4.464668 2 C pz
# 73 -4.430671 3 C px 72 -4.220653 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 3.819417D-01
# MO Center= 1.7D-01, 1.1D+00, 5.3D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.487027 3 C s 39 -9.153772 2 C s
# 14 -6.669217 1 C s 46 -4.559899 2 C pz
# 44 -2.940412 2 C px 35 2.698141 2 C s
# 196 2.495372 8 H s 74 -2.305394 3 C py
# 16 -2.088563 1 C py 109 -2.075449 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.970048D-01
# MO Center= 4.5D-02, 4.5D-01, -2.2D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.223219 1 C s 138 -6.045981 5 O s
# 39 5.295052 2 C s 72 4.987912 3 C s
# 109 -4.400534 4 Cl s 196 -3.731904 8 H s
# 15 -3.360812 1 C px 68 -3.056094 3 C s
# 46 2.870577 2 C pz 195 -2.539948 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081331D-01
# MO Center= 1.2D-01, 7.0D-01, 4.5D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.827206 1 C s 43 -10.353070 2 C s
# 45 -8.561069 2 C py 196 -5.713401 8 H s
# 73 -5.167758 3 C px 206 -4.834698 9 H s
# 39 4.732958 2 C s 15 -4.597552 1 C px
# 16 4.142337 1 C py 10 4.018206 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 4.256068D-01
# MO Center= 1.0D-01, 5.7D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.175713 2 C s 109 -7.651559 4 Cl s
# 14 -6.205701 1 C s 72 5.340014 3 C s
# 68 4.658842 3 C s 138 -3.771189 5 O s
# 45 3.486178 2 C py 74 3.293357 3 C py
# 215 -2.892557 10 H s 206 2.235876 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.378808D-01
# MO Center= 1.7D-01, 5.6D-01, 5.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.045392 2 C s 68 -6.494006 3 C s
# 43 -5.700441 2 C s 72 5.169154 3 C s
# 10 -4.274286 1 C s 46 -3.132789 2 C pz
# 14 -3.107172 1 C s 75 -3.016749 3 C pz
# 235 -2.798954 12 H s 138 2.434607 5 O s
#
# Vector 78 Occ=0.000000D+00 E= 4.533627D-01
# MO Center= 1.7D-01, 1.0D+00, 7.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.268623 1 C s 72 -10.784777 3 C s
# 43 -8.971661 2 C s 109 8.123100 4 Cl s
# 68 -5.009311 3 C s 45 -3.084714 2 C py
# 10 2.876243 1 C s 167 -2.769203 6 O s
# 138 2.685291 5 O s 46 2.342920 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.634472D-01
# MO Center= -1.5D-01, 8.2D-01, -1.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.044134 3 C s 68 5.947596 3 C s
# 43 -5.184517 2 C s 39 -4.238638 2 C s
# 138 3.748039 5 O s 235 -3.480415 12 H s
# 109 -2.407067 4 Cl s 185 1.626696 7 H s
# 64 -1.601555 3 C s 108 -1.586240 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.658042D-01
# MO Center= -1.4D-01, 1.2D+00, 8.8D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.211745 2 C s 72 -8.298557 3 C s
# 68 -3.534508 3 C s 14 -3.306351 1 C s
# 75 3.094137 3 C pz 39 -2.889438 2 C s
# 226 -2.618527 11 H s 216 2.540843 10 H s
# 73 -2.474702 3 C px 10 2.283112 1 C s
#
# Vector 81 Occ=0.000000D+00 E= 4.747019D-01
# MO Center= 2.8D-01, -5.0D-01, -2.1D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.225399 1 C s 43 -13.165674 2 C s
# 10 12.387284 1 C s 167 -7.879317 6 O s
# 39 -5.731448 2 C s 196 -4.406697 8 H s
# 68 -4.202939 3 C s 6 -3.691920 1 C s
# 45 -3.111848 2 C py 195 -2.998899 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.960766D-01
# MO Center= 5.0D-01, 5.7D-01, 4.4D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.954187 2 C s 72 -12.008625 3 C s
# 14 -11.475322 1 C s 68 -6.328036 3 C s
# 109 4.557976 4 Cl s 10 -3.993930 1 C s
# 17 -3.867501 1 C pz 226 3.530622 11 H s
# 45 3.505015 2 C py 225 3.295324 11 H s
#
# Vector 83 Occ=0.000000D+00 E= 5.090434D-01
# MO Center= 4.5D-01, -3.8D-01, 3.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.918369 3 C s 43 -19.439556 2 C s
# 39 5.292907 2 C s 45 -4.728462 2 C py
# 68 -4.650290 3 C s 14 3.563127 1 C s
# 46 -2.875365 2 C pz 42 2.766460 2 C pz
# 109 -2.362461 4 Cl s 11 -2.273478 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.220777D-01
# MO Center= 6.1D-01, -1.5D-01, 3.6D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 36.078500 2 C s 14 -17.431577 1 C s
# 72 -14.194530 3 C s 10 -12.289093 1 C s
# 68 -6.244125 3 C s 45 5.477823 2 C py
# 39 4.575850 2 C s 74 3.617147 3 C py
# 138 -3.606394 5 O s 167 3.547153 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.259946D-01
# MO Center= -4.1D-03, -3.1D-01, 4.4D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.401971 1 C s 43 -6.007634 2 C s
# 72 5.894996 3 C s 235 4.128756 12 H s
# 14 3.772585 1 C s 138 -3.779532 5 O s
# 225 3.106245 11 H s 45 -2.545999 2 C py
# 39 -2.340182 2 C s 109 -2.257855 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.388051D-01
# MO Center= 3.5D-01, -3.5D-01, -1.4D-01, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.181268 1 C s 93 4.118635 4 Cl s
# 68 3.913066 3 C s 245 -3.691487 13 H s
# 39 3.336088 2 C s 216 2.957994 10 H s
# 72 -2.940905 3 C s 10 -2.409992 1 C s
# 43 -2.185254 2 C s 13 -1.792723 1 C pz
#
# Vector 87 Occ=0.000000D+00 E= 5.473995D-01
# MO Center= 2.6D-01, -3.0D-01, -1.0D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.005122 2 C s 72 -11.938613 3 C s
# 14 -10.874840 1 C s 39 7.939209 2 C s
# 45 5.635331 2 C py 109 -3.897672 4 Cl s
# 68 -3.607838 3 C s 138 -2.775857 5 O s
# 185 -2.771162 7 H s 15 2.741123 1 C px
#
# Vector 88 Occ=0.000000D+00 E= 5.552244D-01
# MO Center= 9.6D-02, -3.9D-01, 2.0D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.162334 2 C s 14 -10.164591 1 C s
# 39 -7.577726 2 C s 109 -7.358462 4 Cl s
# 10 6.643794 1 C s 45 4.590593 2 C py
# 138 -4.389971 5 O s 42 3.503785 2 C pz
# 235 3.052888 12 H s 46 -2.929690 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.765072D-01
# MO Center= 6.2D-02, 2.5D-02, 4.6D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.183540 3 C s 68 10.717856 3 C s
# 109 -8.231132 4 Cl s 43 -8.030980 2 C s
# 10 -7.228230 1 C s 225 -4.567308 11 H s
# 215 -4.288477 10 H s 45 -3.998045 2 C py
# 235 3.846421 12 H s 93 -3.685563 4 Cl s
#
# Vector 90 Occ=0.000000D+00 E= 5.816359D-01
# MO Center= 5.4D-01, -3.7D-01, -5.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.885157 2 C s 39 -7.400668 2 C s
# 14 -7.037360 1 C s 72 -6.082036 3 C s
# 13 4.478035 1 C pz 15 3.129939 1 C px
# 45 3.144960 2 C py 195 2.912044 8 H s
# 40 -2.760562 2 C px 93 2.621203 4 Cl s
#
# Vector 91 Occ=0.000000D+00 E= 5.923492D-01
# MO Center= -2.2D-02, -3.6D-01, 5.7D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.699925 3 C s 43 8.832986 2 C s
# 68 8.492183 3 C s 45 7.971894 2 C py
# 14 -7.916859 1 C s 39 -7.502796 2 C s
# 93 -5.404727 4 Cl s 215 -4.784478 10 H s
# 46 -4.725153 2 C pz 138 -4.074821 5 O s
#
# Vector 92 Occ=0.000000D+00 E= 6.030134D-01
# MO Center= 5.6D-01, -5.8D-01, 5.8D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.297021 1 C s 10 11.999871 1 C s
# 43 -7.160067 2 C s 39 -3.992308 2 C s
# 185 -3.958722 7 H s 225 -3.600749 11 H s
# 138 -3.327111 5 O s 245 -3.171945 13 H s
# 215 2.839250 10 H s 6 -2.823976 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.181661D-01
# MO Center= 3.5D-02, -3.6D-01, 1.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.872414 2 C s 14 -11.100462 1 C s
# 72 -10.994064 3 C s 39 10.425977 2 C s
# 205 -6.076862 9 H s 93 -4.210141 4 Cl s
# 10 -4.025384 1 C s 206 -3.813168 9 H s
# 109 3.659412 4 Cl s 235 -3.328212 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.271453D-01
# MO Center= 3.4D-01, -1.0D-01, -1.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.801413 1 C s 43 -9.118181 2 C s
# 68 6.642500 3 C s 46 6.096323 2 C pz
# 72 -5.638328 3 C s 93 5.170905 4 Cl s
# 17 4.066612 1 C pz 42 -3.563029 2 C pz
# 109 -3.320445 4 Cl s 75 3.283546 3 C pz
#
# Vector 95 Occ=0.000000D+00 E= 6.444813D-01
# MO Center= 3.1D-01, -5.6D-01, -3.8D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.213639 3 C s 43 19.101189 2 C s
# 109 6.403696 4 Cl s 14 -4.124810 1 C s
# 75 3.753452 3 C pz 215 3.567214 10 H s
# 44 3.393738 2 C px 138 -3.231837 5 O s
# 11 -2.960167 1 C px 68 -2.841878 3 C s
#
# Vector 96 Occ=0.000000D+00 E= 6.513978D-01
# MO Center= 2.1D-01, 5.0D-02, -1.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.785384 1 C s 39 5.876765 2 C s
# 72 5.585386 3 C s 10 4.511594 1 C s
# 167 -4.529970 6 O s 195 -4.202045 8 H s
# 109 -3.878693 4 Cl s 205 -2.718275 9 H s
# 93 2.625944 4 Cl s 13 -2.169620 1 C pz
#
# Vector 97 Occ=0.000000D+00 E= 6.746189D-01
# MO Center= 1.7D-01, -7.5D-02, 8.1D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.511065 1 C s 39 14.234720 2 C s
# 43 -13.862034 2 C s 72 -9.980772 3 C s
# 109 8.483076 4 Cl s 93 -4.572556 4 Cl s
# 17 4.330495 1 C pz 74 -3.985273 3 C py
# 44 -3.698209 2 C px 35 -3.351731 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.905591D-01
# MO Center= 5.3D-02, -5.6D-01, -4.1D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.873242 1 C s 167 -9.245086 6 O s
# 68 7.059877 3 C s 138 -6.624572 5 O s
# 43 5.740178 2 C s 6 -4.049938 1 C s
# 40 -3.892982 2 C px 245 3.715212 13 H s
# 72 3.269329 3 C s 45 -3.058060 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.040204D-01
# MO Center= 9.3D-03, -3.6D-01, 6.0D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.899020 3 C s 43 -17.220838 2 C s
# 39 16.453135 2 C s 68 -9.216382 3 C s
# 138 -4.889686 5 O s 109 -4.673176 4 Cl s
# 46 -4.568768 2 C pz 35 -4.414317 2 C s
# 14 -4.288968 1 C s 75 -3.897256 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.274374D-01
# MO Center= -6.1D-02, -7.0D-01, -6.2D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.148645 2 C s 14 -7.601737 1 C s
# 10 6.187234 1 C s 72 -5.172058 3 C s
# 39 -3.031394 2 C s 45 2.727872 2 C py
# 17 -2.587985 1 C pz 46 -2.248580 2 C pz
# 235 -2.242997 12 H s 163 -2.185624 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.472440D-01
# MO Center= 6.7D-04, 8.7D-02, 6.5D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.521642 2 C s 43 -6.778533 2 C s
# 138 -6.789596 5 O s 14 6.504079 1 C s
# 10 4.259745 1 C s 72 4.272932 3 C s
# 167 -3.999720 6 O s 235 2.966959 12 H s
# 68 2.849155 3 C s 69 -2.426002 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.158354D-01
# MO Center= -3.4D-01, -1.1D-01, 2.0D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.855767 1 C s 39 -9.815867 2 C s
# 68 5.523560 3 C s 14 5.452541 1 C s
# 72 -4.650535 3 C s 43 -4.345673 2 C s
# 6 -2.854532 1 C s 167 -2.641752 6 O s
# 93 -2.233056 4 Cl s 109 2.105529 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.389752D-01
# MO Center= -2.8D-02, 3.7D-01, 4.2D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.125862 3 C s 43 6.842892 2 C s
# 93 -6.705486 4 Cl s 138 -4.440618 5 O s
# 45 3.886453 2 C py 68 3.255882 3 C s
# 41 2.921759 2 C py 92 2.606688 4 Cl s
# 167 2.498871 6 O s 40 -2.324518 2 C px
#
# Vector 104 Occ=0.000000D+00 E= 8.518408D-01
# MO Center= 2.9D-01, -2.4D-01, -2.3D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.461272 2 C s 10 -10.547053 1 C s
# 93 -5.700060 4 Cl s 72 -3.825778 3 C s
# 35 -3.300274 2 C s 68 2.912022 3 C s
# 6 2.581072 1 C s 13 -2.479669 1 C pz
# 43 2.379567 2 C s 92 2.132619 4 Cl s
#
# Vector 105 Occ=0.000000D+00 E= 8.582892D-01
# MO Center= -3.4D-02, 1.3D-01, 2.8D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.522156 3 C s 39 -7.794661 2 C s
# 14 4.349052 1 C s 45 -3.754372 2 C py
# 43 -3.637732 2 C s 64 -3.375891 3 C s
# 167 -2.979077 6 O s 41 -2.932025 2 C py
# 71 -2.402830 3 C pz 42 -2.134538 2 C pz
#
# Vector 106 Occ=0.000000D+00 E= 9.029423D-01
# MO Center= 1.2D-01, -6.8D-01, -2.9D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.291912 1 C s 43 -6.460125 2 C s
# 72 5.752891 3 C s 39 -4.924613 2 C s
# 14 4.244324 1 C s 42 3.762913 2 C pz
# 45 -3.193688 2 C py 6 -3.121743 1 C s
# 68 -3.102663 3 C s 167 -3.088923 6 O s
#
# Vector 107 Occ=0.000000D+00 E= 9.197044D-01
# MO Center= -1.2D-01, -4.7D-01, 4.0D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.920772 2 C s 68 -5.665477 3 C s
# 10 -5.306088 1 C s 138 -5.035764 5 O s
# 45 4.179626 2 C py 43 4.032307 2 C s
# 93 3.804839 4 Cl s 134 2.775353 5 O s
# 109 -2.607694 4 Cl s 41 2.587289 2 C py
#
# Vector 108 Occ=0.000000D+00 E= 9.352842D-01
# MO Center= 3.1D-01, -5.0D-01, -3.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.592849 2 C s 72 -5.023780 3 C s
# 14 -4.205830 1 C s 40 -2.465745 2 C px
# 167 2.474393 6 O s 134 -2.414106 5 O s
# 93 2.399786 4 Cl s 11 2.088410 1 C px
# 13 1.740048 1 C pz 71 1.707868 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.875616D-01
# MO Center= -1.9D-01, -8.7D-01, -6.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.237410 2 C s 72 5.647353 3 C s
# 109 -4.484335 4 Cl s 10 -3.272214 1 C s
# 42 -3.275971 2 C pz 138 -3.171368 5 O s
# 13 -2.807104 1 C pz 41 2.644709 2 C py
# 45 2.455624 2 C py 35 -2.328421 2 C s
#
# Vector 110 Occ=0.000000D+00 E= 1.002320D+00
# MO Center= 2.9D-01, -5.0D-01, -1.8D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.354858 3 C s 10 5.195839 1 C s
# 68 -3.942118 3 C s 43 -3.811466 2 C s
# 12 -3.616472 1 C py 134 -3.388966 5 O s
# 14 3.185485 1 C s 167 -2.881627 6 O s
# 69 2.618299 3 C px 41 2.238171 2 C py
#
# Vector 111 Occ=0.000000D+00 E= 1.026586D+00
# MO Center= -1.9D-01, -5.0D-01, -5.1D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.659759 2 C s 138 -6.166555 5 O s
# 14 -3.289206 1 C s 40 -3.080043 2 C px
# 167 -3.044632 6 O s 45 2.742947 2 C py
# 109 -2.637149 4 Cl s 72 2.499030 3 C s
# 46 -2.420665 2 C pz 71 -2.122005 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.039778D+00
# MO Center= -4.1D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.706661 2 C s 14 -8.882555 1 C s
# 39 4.863073 2 C s 10 -4.734451 1 C s
# 93 -3.875680 4 Cl s 46 -3.746999 2 C pz
# 163 2.936688 6 O s 134 -2.856095 5 O s
# 40 -2.517128 2 C px 135 -2.378260 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.076770D+00
# MO Center= 3.2D-01, -4.7D-01, -1.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.063262 2 C s 43 5.044332 2 C s
# 68 -3.692482 3 C s 138 -3.022419 5 O s
# 41 2.858056 2 C py 42 -2.717669 2 C pz
# 93 2.384528 4 Cl s 11 2.364162 1 C px
# 10 -2.285464 1 C s 12 -2.218445 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088029D+00
# MO Center= -1.0D-02, -8.1D-01, -4.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.462914 2 C s 10 4.294788 1 C s
# 163 3.515526 6 O s 138 -3.313736 5 O s
# 68 -3.279100 3 C s 72 -3.219915 3 C s
# 45 -2.918147 2 C py 206 -2.891743 9 H s
# 167 -2.374666 6 O s 93 2.153515 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.100194D+00
# MO Center= 4.9D-02, -8.0D-01, -6.4D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.122184 2 C s 14 -18.919030 1 C s
# 10 -7.235755 1 C s 138 -7.231118 5 O s
# 167 6.699158 6 O s 39 6.207121 2 C s
# 72 -6.090395 3 C s 45 5.664846 2 C py
# 68 -4.575237 3 C s 134 3.473378 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103153D+00
# MO Center= 2.8D-01, -7.1D-01, -3.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.148175 1 C s 43 -8.013050 2 C s
# 10 3.829750 1 C s 134 3.040815 5 O s
# 46 2.820648 2 C pz 11 -1.991859 1 C px
# 45 -1.884415 2 C py 93 1.747137 4 Cl s
# 71 -1.600926 3 C pz 196 -1.534131 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117467D+00
# MO Center= -6.0D-01, -8.1D-01, 9.9D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.569336 2 C s 14 -7.395149 1 C s
# 138 -7.331478 5 O s 10 -3.445600 1 C s
# 45 3.454137 2 C py 39 3.094282 2 C s
# 109 -2.333952 4 Cl s 134 2.079379 5 O s
# 15 2.002749 1 C px 135 -1.862925 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122278D+00
# MO Center= 7.5D-02, -9.0D-01, -6.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.860626 2 C s 10 -6.772289 1 C s
# 68 -5.146041 3 C s 43 4.773582 2 C s
# 14 -2.778492 1 C s 134 -2.546547 5 O s
# 42 -2.155841 2 C pz 163 2.109289 6 O s
# 64 2.018737 3 C s 11 1.856260 1 C px
#
# Vector 119 Occ=0.000000D+00 E= 1.150179D+00
# MO Center= 2.7D-01, -8.4D-01, -8.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -9.995919 2 C s 14 9.534119 1 C s
# 163 7.886818 6 O s 10 -6.648119 1 C s
# 167 -4.207060 6 O s 138 2.989500 5 O s
# 46 2.740956 2 C pz 11 2.640129 1 C px
# 39 2.191476 2 C s 159 -1.995347 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.156191D+00
# MO Center= -2.0D-01, -6.3D-01, 4.3D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.286148 2 C s 39 3.506098 2 C s
# 41 -3.344183 2 C py 68 3.077085 3 C s
# 138 -2.446934 5 O s 10 -2.314746 1 C s
# 205 -2.010471 9 H s 71 -1.974235 3 C pz
# 163 -1.811277 6 O s 70 -1.674310 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177393D+00
# MO Center= -1.5D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.234470 2 C s 72 -9.460094 3 C s
# 10 -8.424070 1 C s 39 6.855061 2 C s
# 14 -5.513834 1 C s 68 -4.997518 3 C s
# 44 3.929702 2 C px 167 3.695404 6 O s
# 134 -3.476773 5 O s 46 3.456673 2 C pz
#
# Vector 122 Occ=0.000000D+00 E= 1.190330D+00
# MO Center= -1.4D-01, -6.0D-01, -3.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.418715 2 C s 163 -6.104853 6 O s
# 72 -5.072631 3 C s 45 4.500198 2 C py
# 14 -3.598459 1 C s 134 -3.143735 5 O s
# 15 2.916629 1 C px 167 2.878611 6 O s
# 68 -2.830679 3 C s 41 2.800109 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.213358D+00
# MO Center= 2.3D-01, -5.0D-01, 1.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.235434 1 C s 10 5.030869 1 C s
# 72 4.917682 3 C s 138 -4.680546 5 O s
# 134 4.561299 5 O s 43 -4.327574 2 C s
# 39 -4.153522 2 C s 68 3.582125 3 C s
# 167 -2.592474 6 O s 235 2.421243 12 H s
#
# Vector 124 Occ=0.000000D+00 E= 1.220887D+00
# MO Center= 3.8D-01, -5.3D-01, -4.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.521784 3 C s 72 8.031095 3 C s
# 43 -5.268969 2 C s 134 -4.834179 5 O s
# 40 -4.482310 2 C px 10 3.987616 1 C s
# 71 -3.056031 3 C pz 12 -2.929687 1 C py
# 64 -2.628306 3 C s 82 -2.327450 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.226806D+00
# MO Center= 1.9D-01, -4.1D-01, 3.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.134015 1 C s 39 -5.682834 2 C s
# 40 3.412826 2 C px 68 2.789888 3 C s
# 70 2.626923 3 C py 93 -2.565420 4 Cl s
# 6 -2.539950 1 C s 41 -2.452357 2 C py
# 11 -2.376643 1 C px 14 2.226156 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.264004D+00
# MO Center= 5.2D-02, -5.9D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.514892 3 C s 43 6.971518 2 C s
# 68 -6.417449 3 C s 134 -3.474904 5 O s
# 42 3.019437 2 C pz 11 -2.632085 1 C px
# 109 2.104993 4 Cl s 225 1.821720 11 H s
# 14 -1.666840 1 C s 64 1.590328 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272711D+00
# MO Center= 3.3D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.372993 2 C s 39 4.510555 2 C s
# 138 -3.448610 5 O s 134 -3.336413 5 O s
# 40 -2.965067 2 C px 10 2.880317 1 C s
# 68 -2.770706 3 C s 14 -2.551102 1 C s
# 93 -2.167615 4 Cl s 64 1.953592 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.309254D+00
# MO Center= 2.7D-01, -3.3D-01, -3.1D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.390540 1 C s 43 -3.869583 2 C s
# 35 -2.364215 2 C s 72 2.252092 3 C s
# 46 2.189425 2 C pz 70 -2.122247 3 C py
# 58 -2.051421 2 C dzz 42 -1.868900 2 C pz
# 13 1.714990 1 C pz 68 1.644408 3 C s
#
# Vector 129 Occ=0.000000D+00 E= 1.316069D+00
# MO Center= 3.3D-01, -4.3D-01, -2.9D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.639729 3 C s 43 8.053737 2 C s
# 10 -7.799554 1 C s 14 -5.835982 1 C s
# 64 -4.056495 3 C s 71 -3.832101 3 C pz
# 72 -3.128978 3 C s 13 -2.867898 1 C pz
# 85 -2.757643 3 C dyy 6 2.571003 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321143D+00
# MO Center= 4.0D-01, -4.2D-01, -1.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.530196 1 C s 10 6.235768 1 C s
# 72 -5.711885 3 C s 43 -4.848035 2 C s
# 39 -4.124565 2 C s 41 -3.934634 2 C py
# 70 -2.947741 3 C py 109 2.899940 4 Cl s
# 13 2.865098 1 C pz 215 2.846678 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 1.365618D+00
# MO Center= 2.6D-01, -5.0D-01, -5.0D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.468667 2 C s 68 -5.314282 3 C s
# 43 -4.979938 2 C s 134 4.283356 5 O s
# 13 4.068168 1 C pz 163 3.624689 6 O s
# 42 3.447529 2 C pz 71 3.455851 3 C pz
# 12 2.874618 1 C py 167 2.809956 6 O s
#
# Vector 132 Occ=0.000000D+00 E= 1.391405D+00
# MO Center= 1.5D-01, -4.2D-01, -2.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.180624 2 C s 10 -4.607799 1 C s
# 72 -3.687883 3 C s 163 -3.688633 6 O s
# 68 3.011841 3 C s 39 2.809642 2 C s
# 6 2.611243 1 C s 29 2.368733 1 C dzz
# 167 2.356805 6 O s 195 2.199468 8 H s
#
# Vector 133 Occ=0.000000D+00 E= 1.400956D+00
# MO Center= 1.1D-01, -5.3D-01, -1.8D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.283341 1 C s 68 4.766397 3 C s
# 134 -4.168042 5 O s 6 -4.033902 1 C s
# 163 3.189388 6 O s 45 -2.906361 2 C py
# 27 -2.875194 1 C dyy 29 -2.758884 1 C dzz
# 14 2.640360 1 C s 43 -2.499272 2 C s
#
# Vector 134 Occ=0.000000D+00 E= 1.412071D+00
# MO Center= 2.3D-02, -8.1D-01, -4.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.150297 1 C s 39 -5.456118 2 C s
# 68 5.265553 3 C s 43 -5.032171 2 C s
# 14 3.176481 1 C s 163 -3.085033 6 O s
# 235 3.015569 12 H s 167 -2.961834 6 O s
# 245 2.974461 13 H s 41 -2.658312 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425547D+00
# MO Center= 1.1D-01, -8.5D-01, -4.4D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.286643 1 C s 14 9.056415 1 C s
# 72 -5.422330 3 C s 43 -4.232747 2 C s
# 68 3.197200 3 C s 167 -3.161897 6 O s
# 134 -3.116707 5 O s 6 -3.042212 1 C s
# 109 2.854536 4 Cl s 40 -2.548442 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457048D+00
# MO Center= 2.4D-01, -7.2D-01, 2.0D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.449520 3 C s 10 -4.027059 1 C s
# 194 -3.103908 8 H s 42 -2.991710 2 C pz
# 138 -2.719650 5 O s 163 -2.503781 6 O s
# 43 -2.346296 2 C s 12 2.220905 1 C py
# 27 2.139802 1 C dyy 14 2.128373 1 C s
#
# Vector 137 Occ=0.000000D+00 E= 1.463644D+00
# MO Center= 3.3D-01, -7.1D-01, 3.0D-03, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.852687 2 C s 10 4.337273 1 C s
# 68 -3.937760 3 C s 205 -3.447466 9 H s
# 11 -2.554764 1 C px 72 -2.507977 3 C s
# 206 -2.466378 9 H s 45 -2.346415 2 C py
# 194 -2.262633 8 H s 195 -2.196026 8 H s
#
# Vector 138 Occ=0.000000D+00 E= 1.469710D+00
# MO Center= -2.4D-01, -4.7D-01, 3.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.676734 3 C s 42 3.840108 2 C pz
# 235 3.600741 12 H s 39 -3.564401 2 C s
# 64 -3.249578 3 C s 138 -3.187481 5 O s
# 134 -2.935648 5 O s 82 -2.733622 3 C dxx
# 6 2.683500 1 C s 27 2.380374 1 C dyy
#
# Vector 139 Occ=0.000000D+00 E= 1.483888D+00
# MO Center= 2.8D-01, -3.4D-01, -3.7D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.963961 1 C s 72 -5.176701 3 C s
# 39 -4.912344 2 C s 11 3.309662 1 C px
# 46 2.928163 2 C pz 35 2.825890 2 C s
# 41 -2.644793 2 C py 58 2.571404 2 C dzz
# 184 -2.524423 7 H s 93 2.457115 4 Cl s
#
# Vector 140 Occ=0.000000D+00 E= 1.525395D+00
# MO Center= 8.5D-01, -1.5D-01, 4.5D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.831524 3 C s 14 4.994062 1 C s
# 39 -3.605869 2 C s 85 -3.553652 3 C dyy
# 87 -3.303481 3 C dzz 64 -3.018432 3 C s
# 215 -2.797981 10 H s 185 -2.586678 7 H s
# 10 2.435766 1 C s 82 -2.406540 3 C dxx
#
# Vector 141 Occ=0.000000D+00 E= 1.545076D+00
# MO Center= 2.9D-01, -4.2D-01, -2.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.137648 3 C s 39 -4.286756 2 C s
# 64 3.849682 3 C s 184 -3.388040 7 H s
# 24 3.342507 1 C dxx 14 -3.205830 1 C s
# 82 3.077321 3 C dxx 68 -2.891209 3 C s
# 6 2.381977 1 C s 214 -2.252807 10 H s
#
# Vector 142 Occ=0.000000D+00 E= 1.570572D+00
# MO Center= 4.8D-01, -6.3D-01, 2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.141980 3 C s 14 -6.947597 1 C s
# 39 5.280420 2 C s 45 -3.975343 2 C py
# 41 -3.911458 2 C py 205 -3.922479 9 H s
# 204 -2.988200 9 H s 109 -2.930058 4 Cl s
# 215 -2.759490 10 H s 214 -2.628599 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593400D+00
# MO Center= 1.6D-01, -5.9D-01, 8.8D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.414194 2 C s 10 7.554024 1 C s
# 14 7.484968 1 C s 72 -5.264611 3 C s
# 58 -4.150381 2 C dzz 35 -3.598308 2 C s
# 167 -3.218461 6 O s 53 -3.192589 2 C dxx
# 205 -2.906642 9 H s 195 -2.887260 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609372D+00
# MO Center= 1.2D-01, -5.7D-01, 9.5D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.074263 3 C s 10 9.181352 1 C s
# 43 -7.252154 2 C s 167 -4.724087 6 O s
# 138 -4.528281 5 O s 6 -4.348682 1 C s
# 24 -3.568413 1 C dxx 27 -2.710170 1 C dyy
# 109 -2.693815 4 Cl s 29 -2.678179 1 C dzz
#
# Vector 145 Occ=0.000000D+00 E= 1.618778D+00
# MO Center= 2.7D-02, -3.2D-01, 1.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.183141 2 C s 68 -9.849415 3 C s
# 43 -6.850156 2 C s 72 6.465531 3 C s
# 35 -5.684482 2 C s 56 -4.678387 2 C dyy
# 53 -4.179954 2 C dxx 41 3.720906 2 C py
# 64 3.495638 3 C s 82 3.145110 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640587D+00
# MO Center= 2.4D-01, -6.3D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.879221 2 C s 10 -16.388087 1 C s
# 35 -7.395844 2 C s 56 -6.331472 2 C dyy
# 6 5.631069 1 C s 14 5.222792 1 C s
# 58 -5.065120 2 C dzz 68 -4.633962 3 C s
# 27 4.530444 1 C dyy 53 -4.144055 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.694132D+00
# MO Center= -6.8D-02, -4.8D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.821080 1 C s 39 -8.163230 2 C s
# 204 -3.496214 9 H s 43 3.400754 2 C s
# 35 3.277128 2 C s 57 -3.230244 2 C dyz
# 56 3.089165 2 C dyy 41 -3.064871 2 C py
# 24 -2.627501 1 C dxx 42 2.513953 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.799601D+00
# MO Center= 6.0D-02, 1.6D+00, 7.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.651116 4 Cl s 72 9.378090 3 C s
# 109 -7.295684 4 Cl s 43 -6.217023 2 C s
# 122 -5.142328 4 Cl dyy 119 -5.025525 4 Cl dxx
# 124 -5.019346 4 Cl dzz 68 -4.898459 3 C s
# 10 3.542806 1 C s 64 2.733439 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860600D+00
# MO Center= -4.8D-01, -7.3D-01, -6.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.129831 2 C s 14 -6.112840 1 C s
# 39 5.321238 2 C s 68 -3.681048 3 C s
# 72 -3.061483 3 C s 41 2.730892 2 C py
# 93 2.044115 4 Cl s 45 1.860565 2 C py
# 10 -1.753518 1 C s 57 1.571208 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.916196D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.013758 1 C s 39 -2.207106 2 C s
# 72 -2.189232 3 C s 10 2.102257 1 C s
# 134 -1.640684 5 O s 6 -1.597585 1 C s
# 27 -1.562264 1 C dyy 194 1.557007 8 H s
# 55 -1.159845 2 C dxz 57 1.143921 2 C dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.006515D+00
# MO Center= -1.9D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.484046 3 C s 43 4.291309 2 C s
# 42 -2.130388 2 C pz 46 1.572484 2 C pz
# 54 -1.380641 2 C dxy 14 1.311825 1 C s
# 224 -1.161488 11 H s 74 0.980094 3 C py
# 27 0.928948 1 C dyy 39 -0.912106 2 C s
#
# Vector 152 Occ=0.000000D+00 E= 2.042366D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.719006 2 C s 10 3.925032 1 C s
# 68 -3.859750 3 C s 72 -3.711273 3 C s
# 55 2.534557 2 C dxz 24 -2.066162 1 C dxx
# 14 -2.049969 1 C s 25 -1.559728 1 C dxy
# 109 1.516923 4 Cl s 93 -1.458904 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.121261D+00
# MO Center= -8.2D-01, -7.6D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.040531 1 C s 72 3.521432 3 C s
# 39 -2.803929 2 C s 134 -2.769215 5 O s
# 54 -2.371243 2 C dxy 35 2.144688 2 C s
# 204 -1.958425 9 H s 43 1.822807 2 C s
# 135 -1.646436 5 O px 41 -1.624974 2 C py
#
# Vector 154 Occ=0.000000D+00 E= 2.178016D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.268961 6 O s 14 -1.958786 1 C s
# 26 -1.887125 1 C dxz 138 1.860071 5 O s
# 68 -1.599259 3 C s 167 1.571672 6 O s
# 55 -1.545587 2 C dxz 165 1.373767 6 O py
# 234 1.251577 12 H s 10 -1.214667 1 C s
#
# Vector 155 Occ=0.000000D+00 E= 2.232634D+00
# MO Center= 1.9D-01, -1.1D+00, -1.5D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.277849 6 O s 43 -4.679719 2 C s
# 10 -4.435393 1 C s 12 2.312552 1 C py
# 14 2.287375 1 C s 28 -2.201949 1 C dyz
# 134 1.984845 5 O s 165 1.834926 6 O py
# 166 1.833811 6 O pz 164 1.731587 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274483D+00
# MO Center= -5.8D-01, -2.2D-01, -4.5D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.173749 2 C s 39 4.661146 2 C s
# 134 -4.214935 5 O s 138 -3.679360 5 O s
# 40 -3.641508 2 C px 135 -3.041946 5 O px
# 109 -2.823537 4 Cl s 163 -2.676892 6 O s
# 68 2.556162 3 C s 234 -2.177139 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322435D+00
# MO Center= -1.2D-02, 1.3D+00, 5.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.564538 2 C s 163 2.506520 6 O s
# 244 -2.324200 13 H s 103 -1.914929 4 Cl px
# 100 1.696255 4 Cl px 134 -1.692490 5 O s
# 72 -1.538956 3 C s 14 -1.346527 1 C s
# 164 -1.278804 6 O px 106 1.259255 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329236D+00
# MO Center= -2.2D-03, -8.4D-01, -1.2D+00, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.396960 6 O s 244 -7.066984 13 H s
# 164 -4.049382 6 O px 250 -2.908667 13 H px
# 72 2.699508 3 C s 134 -2.603499 5 O s
# 167 -2.225567 6 O s 245 1.954669 13 H s
# 45 -1.642530 2 C py 10 1.576249 1 C s
#
# Vector 159 Occ=0.000000D+00 E= 2.368066D+00
# MO Center= -7.5D-01, 5.3D-03, 1.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.441888 2 C s 234 6.253436 12 H s
# 134 -5.801841 5 O s 72 -5.420802 3 C s
# 14 -3.877572 1 C s 136 -3.644729 5 O py
# 241 -2.429815 12 H py 39 -2.349236 2 C s
# 244 1.572696 13 H s 35 1.525888 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.375684D+00
# MO Center= -3.1D-02, 1.3D+00, 5.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.045047 2 C s 39 3.982225 2 C s
# 134 -3.378876 5 O s 14 2.411016 1 C s
# 244 1.974067 13 H s 105 1.893833 4 Cl pz
# 163 -1.630004 6 O s 102 -1.601726 4 Cl pz
# 72 1.546273 3 C s 41 1.291419 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424500D+00
# MO Center= 6.6D-02, 1.7D+00, 9.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.807991 2 C s 39 4.990805 2 C s
# 14 -3.451575 1 C s 68 -2.848345 3 C s
# 10 -2.668626 1 C s 134 -1.914517 5 O s
# 115 1.830649 4 Cl dxz 121 -1.351840 4 Cl dxz
# 72 -1.233226 3 C s 45 1.186862 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.447717D+00
# MO Center= -1.6D-01, 1.2D+00, 7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.148876 2 C s 134 4.480003 5 O s
# 68 -3.694856 3 C s 234 -3.646095 12 H s
# 136 2.148036 5 O py 35 -1.954416 2 C s
# 10 -1.745200 1 C s 71 1.595245 3 C pz
# 53 -1.449543 2 C dxx 45 1.436860 2 C py
#
# Vector 163 Occ=0.000000D+00 E= 2.459582D+00
# MO Center= -6.8D-02, 9.3D-01, 6.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.302264 2 C s 10 -3.160974 1 C s
# 138 -2.726705 5 O s 35 -2.698825 2 C s
# 56 -2.349247 2 C dyy 68 -2.305335 3 C s
# 72 2.004869 3 C s 58 -1.922584 2 C dzz
# 234 -1.867279 12 H s 104 1.840296 4 Cl py
#
# Vector 164 Occ=0.000000D+00 E= 2.530408D+00
# MO Center= 8.8D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.780278 2 C s 14 -2.803249 1 C s
# 138 -1.542848 5 O s 114 -1.413948 4 Cl dxy
# 45 1.306224 2 C py 120 1.243022 4 Cl dxy
# 40 -1.221575 2 C px 215 -1.200318 10 H s
# 73 1.134064 3 C px 39 1.111535 2 C s
#
# Vector 165 Occ=0.000000D+00 E= 2.606217D+00
# MO Center= 8.4D-02, 1.4D+00, 8.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.970230 2 C s 138 -2.200639 5 O s
# 10 -2.033472 1 C s 35 -1.943256 2 C s
# 68 -1.865093 3 C s 41 1.846532 2 C py
# 163 1.842630 6 O s 72 1.625658 3 C s
# 56 -1.581953 2 C dyy 123 -1.524268 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638818D+00
# MO Center= 1.5D-01, -7.6D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.970273 1 C s 43 -3.926468 2 C s
# 10 3.174651 1 C s 93 2.278614 4 Cl s
# 167 -2.254003 6 O s 184 2.074665 7 H s
# 163 1.607265 6 O s 11 -1.595612 1 C px
# 194 -1.460142 8 H s 45 -1.442039 2 C py
#
# Vector 167 Occ=0.000000D+00 E= 2.689739D+00
# MO Center= -1.9D-01, 7.9D-01, 5.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.364496 4 Cl s 43 -5.206788 2 C s
# 68 -4.649230 3 C s 14 2.940022 1 C s
# 39 2.592505 2 C s 138 2.461360 5 O s
# 134 -1.863265 5 O s 119 -1.752433 4 Cl dxx
# 124 -1.741875 4 Cl dzz 92 -1.568138 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.713270D+00
# MO Center= -6.0D-01, -2.0D-01, -4.4D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.028585 2 C s 72 -9.112636 3 C s
# 14 -8.481107 1 C s 39 -5.169603 2 C s
# 45 3.332496 2 C py 134 2.112024 5 O s
# 138 -2.075415 5 O s 93 1.841368 4 Cl s
# 15 1.650454 1 C px 68 -1.651270 3 C s
#
# Vector 169 Occ=0.000000D+00 E= 2.773215D+00
# MO Center= 5.0D-01, -4.0D-01, 6.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.256527 3 C s 214 3.166694 10 H s
# 204 -2.943494 9 H s 68 -2.762629 3 C s
# 109 -2.009686 4 Cl s 138 -2.015715 5 O s
# 43 -1.941360 2 C s 163 -1.672423 6 O s
# 41 -1.655807 2 C py 184 1.565064 7 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.807758D+00
# MO Center= 2.3D-01, -1.6D-02, 5.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.631288 11 H s 14 -2.729269 1 C s
# 69 2.475548 3 C px 194 -2.127637 8 H s
# 214 -2.016399 10 H s 71 -1.658226 3 C pz
# 163 -1.331958 6 O s 134 -1.251254 5 O s
# 39 1.231396 2 C s 244 -1.160518 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847370D+00
# MO Center= 8.3D-01, -6.5D-01, -5.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.538508 1 C s 184 3.911078 7 H s
# 68 2.924881 3 C s 43 -2.479189 2 C s
# 11 -2.172123 1 C px 41 -2.098946 2 C py
# 10 -1.798675 1 C s 204 -1.389709 9 H s
# 39 -1.362372 2 C s 183 -1.206450 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.920707D+00
# MO Center= 1.1D-01, -2.8D-01, -3.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.266232 2 C s 194 -2.595684 8 H s
# 72 -2.493858 3 C s 224 -2.433557 11 H s
# 35 -2.062212 2 C s 14 -1.815717 1 C s
# 184 1.781857 7 H s 244 -1.689368 13 H s
# 12 1.606016 1 C py 134 -1.571762 5 O s
#
# Vector 173 Occ=0.000000D+00 E= 3.012067D+00
# MO Center= 2.7D-01, -9.5D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.738455 9 H s 41 3.662553 2 C py
# 14 2.344095 1 C s 134 -2.002755 5 O s
# 214 1.666990 10 H s 56 -1.418426 2 C dyy
# 203 -1.209955 9 H s 57 1.085630 2 C dyz
# 35 -1.053947 2 C s 211 1.038578 9 H py
#
# Vector 174 Occ=0.000000D+00 E= 3.043904D+00
# MO Center= 4.5D-01, -2.8D-01, 1.2D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.897058 2 C s 14 -3.201359 1 C s
# 194 -3.184298 8 H s 10 3.033104 1 C s
# 68 -2.963354 3 C s 72 -2.701387 3 C s
# 214 2.427029 10 H s 184 -2.166039 7 H s
# 163 -2.140861 6 O s 167 2.078303 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.133708D+00
# MO Center= 2.0D-01, -7.8D-01, 1.3D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.591192 1 C s 204 -2.964358 9 H s
# 224 -2.920640 11 H s 167 -2.691887 6 O s
# 41 -2.456087 2 C py 14 2.384083 1 C s
# 72 -2.294192 3 C s 68 2.237148 3 C s
# 138 -2.014305 5 O s 43 1.919359 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190672D+00
# MO Center= 1.2D-01, -2.9D-01, 7.3D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.475237 5 O s 214 -2.480370 10 H s
# 43 2.081063 2 C s 138 -1.992332 5 O s
# 69 1.685653 3 C px 224 1.550232 11 H s
# 151 -1.286458 5 O dyy 153 -1.142322 5 O dzz
# 73 -1.029418 3 C px 148 -1.005750 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201846D+00
# MO Center= 4.5D-01, -7.9D-01, -7.8D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.702400 2 C s 14 5.598782 1 C s
# 163 5.436023 6 O s 39 3.841921 2 C s
# 167 -3.164864 6 O s 68 -2.864276 3 C s
# 10 -2.138904 1 C s 177 -1.702151 6 O dxx
# 194 -1.668364 8 H s 138 1.572191 5 O s
#
# Vector 178 Occ=0.000000D+00 E= 3.274810D+00
# MO Center= 3.8D-01, -7.2D-01, -7.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.240635 2 C s 163 -4.988440 6 O s
# 14 -4.458289 1 C s 72 -3.475843 3 C s
# 167 3.106310 6 O s 214 -1.631544 10 H s
# 204 -1.569497 9 H s 177 1.404221 6 O dxx
# 244 1.373551 13 H s 180 1.194343 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.302283D+00
# MO Center= -5.4D-01, -5.3D-01, -7.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.912011 5 O s 43 5.233515 2 C s
# 138 -5.196994 5 O s 14 -2.290350 1 C s
# 151 -2.125294 5 O dyy 153 -2.047740 5 O dzz
# 163 2.021465 6 O s 148 -1.972661 5 O dxx
# 10 -1.949821 1 C s 184 1.925081 7 H s
#
# Vector 180 Occ=0.000000D+00 E= 3.351023D+00
# MO Center= 4.3D-01, 2.5D-02, 5.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.483971 3 C py 42 2.455907 2 C pz
# 134 -2.148978 5 O s 10 2.101118 1 C s
# 66 1.674650 3 C py 41 1.611723 2 C py
# 104 1.586013 4 Cl py 39 1.531214 2 C s
# 86 -1.495396 3 C dyz 163 -1.458076 6 O s
#
# Vector 181 Occ=0.000000D+00 E= 3.368716D+00
# MO Center= 4.1D-01, -2.5D-01, 3.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.662461 6 O s 68 -3.644596 3 C s
# 72 -3.071614 3 C s 10 -2.876838 1 C s
# 214 -2.667629 10 H s 64 2.239013 3 C s
# 194 2.060196 8 H s 224 -2.061842 11 H s
# 82 2.028561 3 C dxx 14 1.923392 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.407582D+00
# MO Center= 4.0D-01, -4.5D-01, -1.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.655254 1 C s 43 -3.126627 2 C s
# 13 2.821722 1 C pz 163 2.657578 6 O s
# 39 -2.417100 2 C s 68 -2.424664 3 C s
# 14 2.291963 1 C s 64 2.145070 3 C s
# 42 2.091798 2 C pz 72 1.822637 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.458101D+00
# MO Center= 4.0D-01, -3.7D-01, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.714976 2 C s 163 -4.870109 6 O s
# 14 -3.760185 1 C s 72 -1.947685 3 C s
# 184 1.599133 7 H s 138 -1.587370 5 O s
# 28 1.316637 1 C dyz 45 1.208508 2 C py
# 39 -1.179211 2 C s 167 1.182324 6 O s
#
# Vector 184 Occ=0.000000D+00 E= 3.484584D+00
# MO Center= 1.4D-01, -5.5D-01, 3.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.230673 5 O s 43 -3.049355 2 C s
# 40 2.567426 2 C px 163 2.552182 6 O s
# 14 2.273592 1 C s 39 -1.872543 2 C s
# 135 1.758750 5 O px 36 1.711123 2 C px
# 214 1.709014 10 H s 72 1.536417 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.498924D+00
# MO Center= 3.0D-01, -3.1D-01, 5.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.893797 5 O s 138 -1.503944 5 O s
# 39 -1.342157 2 C s 41 1.340015 2 C py
# 163 -1.308044 6 O s 72 1.228759 3 C s
# 184 1.185556 7 H s 204 1.185643 9 H s
# 135 1.149977 5 O px 86 1.117694 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509118D+00
# MO Center= 4.5D-01, -3.4D-01, 1.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.825306 3 C s 43 3.784989 2 C s
# 68 2.612053 3 C s 224 -2.599787 11 H s
# 42 -2.052985 2 C pz 65 -1.671138 3 C px
# 25 -1.532707 1 C dxy 10 -1.499980 1 C s
# 11 1.459693 1 C px 69 -1.341259 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.531439D+00
# MO Center= 3.6D-01, -3.0D-01, 4.7D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.478005 1 C s 134 2.431920 5 O s
# 204 2.434566 9 H s 72 -2.351338 3 C s
# 214 2.245391 10 H s 35 -1.967861 2 C s
# 138 -1.797355 5 O s 83 1.628240 3 C dxy
# 64 -1.561378 3 C s 69 -1.461304 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563998D+00
# MO Center= 4.1D-01, -5.6D-01, -2.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.148631 1 C s 163 3.025306 6 O s
# 39 -2.916753 2 C s 43 -2.443336 2 C s
# 194 2.284898 8 H s 13 2.130714 1 C pz
# 68 2.128422 3 C s 224 2.004362 11 H s
# 71 -1.960210 3 C pz 184 -1.912387 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597584D+00
# MO Center= 4.9D-01, -4.0D-01, -1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.313302 3 C s 194 2.706593 8 H s
# 12 -2.114144 1 C py 39 2.020896 2 C s
# 8 -1.825956 1 C py 41 1.769161 2 C py
# 68 -1.598301 3 C s 109 -1.506883 4 Cl s
# 71 1.428651 3 C pz 14 -1.418197 1 C s
#
# Vector 190 Occ=0.000000D+00 E= 3.627705D+00
# MO Center= 3.5D-01, -5.1D-01, -1.6D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.142806 2 C s 10 -3.725114 1 C s
# 55 -2.244891 2 C dxz 42 -1.905157 2 C pz
# 163 1.792112 6 O s 35 -1.761032 2 C s
# 41 1.595984 2 C py 28 -1.574319 1 C dyz
# 204 1.453702 9 H s 83 -1.373170 3 C dxy
#
# Vector 191 Occ=0.000000D+00 E= 3.643002D+00
# MO Center= 2.8D-01, -6.8D-01, -3.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.749056 2 C s 10 6.478161 1 C s
# 43 -4.672025 2 C s 14 3.603428 1 C s
# 6 -3.413162 1 C s 68 3.195076 3 C s
# 167 -2.779344 6 O s 194 2.759586 8 H s
# 57 -2.697636 2 C dyz 41 -2.472909 2 C py
#
# Vector 192 Occ=0.000000D+00 E= 3.670479D+00
# MO Center= 3.2D-01, -7.3D-01, -6.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.207032 1 C s 55 -2.164296 2 C dxz
# 7 1.666716 1 C px 40 1.661311 2 C px
# 72 -1.646871 3 C s 13 -1.543114 1 C pz
# 29 -1.449580 1 C dzz 42 -1.444987 2 C pz
# 38 -1.191814 2 C pz 37 1.029551 2 C py
#
# Vector 193 Occ=0.000000D+00 E= 3.675700D+00
# MO Center= 1.2D-01, -7.4D-01, -7.4D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.333055 5 O s 43 2.191424 2 C s
# 54 -1.873053 2 C dxy 163 -1.739413 6 O s
# 184 1.716180 7 H s 58 1.696435 2 C dzz
# 24 -1.543090 1 C dxx 26 1.502338 1 C dxz
# 68 -1.332201 3 C s 28 1.195259 1 C dyz
#
# Vector 194 Occ=0.000000D+00 E= 3.685925D+00
# MO Center= 5.1D-01, -3.9D-01, 1.8D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.968423 3 C s 14 2.024304 1 C s
# 57 -1.567852 2 C dyz 72 -1.459907 3 C s
# 224 -1.425960 11 H s 25 1.300198 1 C dxy
# 163 1.263703 6 O s 71 -1.254641 3 C pz
# 10 -1.151420 1 C s 184 1.155952 7 H s
#
# Vector 195 Occ=0.000000D+00 E= 3.710853D+00
# MO Center= 1.8D-01, -6.1D-01, 7.9D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.219616 10 H s 57 2.160484 2 C dyz
# 43 1.970832 2 C s 194 1.792196 8 H s
# 84 -1.666524 3 C dxz 54 -1.587677 2 C dxy
# 224 -1.508419 11 H s 65 -1.437754 3 C px
# 14 -1.371607 1 C s 82 -1.278789 3 C dxx
#
# Vector 196 Occ=0.000000D+00 E= 3.738954D+00
# MO Center= 1.4D-01, -5.4D-01, -4.5D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.707975 9 H s 56 -3.669846 2 C dyy
# 39 3.626510 2 C s 134 -3.642503 5 O s
# 184 2.639091 7 H s 35 -2.448554 2 C s
# 24 -1.983466 1 C dxx 43 1.820004 2 C s
# 40 -1.742076 2 C px 7 -1.542769 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.820123D+00
# MO Center= -1.1D-01, -3.6D-01, -3.3D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.801357 2 C s 58 -1.870860 2 C dzz
# 214 1.391939 10 H s 25 1.383589 1 C dxy
# 35 -1.321256 2 C s 83 1.322346 3 C dxy
# 65 -1.293642 3 C px 40 -1.260716 2 C px
# 224 -1.191458 11 H s 69 -1.185409 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.860737D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.061455 2 C s 14 4.035864 1 C s
# 39 -2.744798 2 C s 10 2.429150 1 C s
# 72 -1.547735 3 C s 109 1.238296 4 Cl s
# 17 1.173835 1 C pz 248 0.901048 13 H py
# 42 0.876198 2 C pz 194 -0.744411 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.883586D+00
# MO Center= -2.0D-01, -3.4D-01, 1.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.180202 3 C s 43 -1.891424 2 C s
# 72 1.883486 3 C s 14 -1.805525 1 C s
# 39 -1.583423 2 C s 54 1.378644 2 C dxy
# 64 -1.283924 3 C s 28 -1.090258 1 C dyz
# 57 1.048992 2 C dyz 204 1.013138 9 H s
#
# Vector 200 Occ=0.000000D+00 E= 3.911458D+00
# MO Center= 1.7D-01, -2.7D-01, 1.9D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.871815 2 C s 39 2.639542 2 C s
# 72 -2.324321 3 C s 68 -1.883913 3 C s
# 14 -1.667749 1 C s 134 -1.620069 5 O s
# 205 -0.967645 9 H s 58 -0.948423 2 C dzz
# 69 0.833853 3 C px 163 0.834871 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.952513D+00
# MO Center= 5.7D-01, -2.5D-01, 9.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.734352 2 C s 14 -2.325765 1 C s
# 72 -1.971843 3 C s 39 1.520949 2 C s
# 69 -1.254704 3 C px 138 -1.124617 5 O s
# 41 -1.073781 2 C py 205 -1.012945 9 H s
# 44 0.907251 2 C px 215 0.851628 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.987572D+00
# MO Center= 7.2D-01, -3.2D-01, -4.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.981086 2 C s 72 -2.369435 3 C s
# 39 0.874403 2 C s 163 0.857107 6 O s
# 45 0.813273 2 C py 195 -0.805719 8 H s
# 25 0.775250 1 C dxy 191 -0.752126 7 H py
# 188 0.747738 7 H py 13 -0.717110 1 C pz
#
# Vector 203 Occ=0.000000D+00 E= 4.028102D+00
# MO Center= 6.7D-01, -5.3D-01, -2.7D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.080743 2 C s 72 -1.737592 3 C s
# 204 -1.327655 9 H s 41 -1.247953 2 C py
# 205 -0.979176 9 H s 10 0.971676 1 C s
# 12 0.858307 1 C py 69 -0.841316 3 C px
# 163 -0.825645 6 O s 215 0.812795 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.048264D+00
# MO Center= -1.5D-01, -5.7D-01, 2.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.053722 2 C s 72 -3.315210 3 C s
# 134 -2.455990 5 O s 40 -2.108041 2 C px
# 14 -2.069017 1 C s 10 1.990135 1 C s
# 41 -1.561468 2 C py 39 -1.411126 2 C s
# 135 -1.161056 5 O px 204 -1.130416 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080139D+00
# MO Center= 1.6D-01, -7.5D-01, 3.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.900917 3 C s 43 -2.810942 2 C s
# 39 -1.964922 2 C s 10 1.866320 1 C s
# 42 1.660014 2 C pz 11 -1.423597 1 C px
# 109 -1.151351 4 Cl s 184 1.044014 7 H s
# 163 0.991055 6 O s 224 -0.971138 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.101216D+00
# MO Center= 1.6D-01, -5.3D-01, -1.3D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -1.764354 2 C s 14 1.735896 1 C s
# 39 -1.451118 2 C s 68 1.372067 3 C s
# 72 1.300542 3 C s 36 0.956907 2 C px
# 224 -0.937535 11 H s 70 -0.828691 3 C py
# 135 0.809313 5 O px 93 0.799023 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.126037D+00
# MO Center= -5.2D-02, -8.2D-01, -1.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.279962 1 C s 10 2.006800 1 C s
# 72 -1.611103 3 C s 184 1.300909 7 H s
# 12 1.140499 1 C py 194 -1.089859 8 H s
# 46 1.046981 2 C pz 68 -0.972006 3 C s
# 204 -0.937315 9 H s 24 -0.845560 1 C dxx
#
# Vector 208 Occ=0.000000D+00 E= 4.162746D+00
# MO Center= 4.9D-01, -4.1D-01, 3.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.828586 3 C s 39 -2.195740 2 C s
# 71 -1.813575 3 C pz 163 -1.669537 6 O s
# 134 1.490168 5 O s 64 -1.370970 3 C s
# 72 -1.353121 3 C s 93 -1.341487 4 Cl s
# 82 -1.139160 3 C dxx 13 -1.086344 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.194280D+00
# MO Center= 4.0D-01, -5.9D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.446851 1 C s 39 -2.816070 2 C s
# 68 2.239295 3 C s 11 -1.817306 1 C px
# 72 1.611228 3 C s 12 -1.551843 1 C py
# 163 -1.377358 6 O s 204 -1.363432 9 H s
# 35 1.335962 2 C s 6 -1.148527 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201406D+00
# MO Center= -1.7D-01, -7.7D-01, 1.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.886786 1 C s 43 -2.008916 2 C s
# 235 1.556721 12 H s 42 -1.381201 2 C pz
# 41 -1.133613 2 C py 46 1.098915 2 C pz
# 234 -1.027326 12 H s 224 1.000742 11 H s
# 136 0.975620 5 O py 212 0.924179 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.228800D+00
# MO Center= 4.6D-01, -1.7D-01, 5.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.433582 3 C s 68 2.339257 3 C s
# 10 -1.940876 1 C s 14 -1.815598 1 C s
# 39 -1.462632 2 C s 109 -1.240450 4 Cl s
# 163 1.105446 6 O s 134 1.011844 5 O s
# 204 -0.982896 9 H s 40 0.977213 2 C px
#
# Vector 212 Occ=0.000000D+00 E= 4.251407D+00
# MO Center= -1.3D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.147892 3 C s 14 2.000874 1 C s
# 163 1.900429 6 O s 245 -1.840603 13 H s
# 12 1.498106 1 C py 109 1.327073 4 Cl s
# 41 -1.206746 2 C py 235 -1.133043 12 H s
# 13 0.972887 1 C pz 177 -0.957679 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.286436D+00
# MO Center= -7.9D-01, -7.3D-01, -3.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.706147 2 C s 134 3.301781 5 O s
# 39 -2.652997 2 C s 14 -2.134184 1 C s
# 72 -1.924259 3 C s 204 -1.378022 9 H s
# 40 1.359863 2 C px 41 -1.201498 2 C py
# 235 -1.135525 12 H s 93 -1.113970 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.296941D+00
# MO Center= 1.5D-01, -1.0D-01, -6.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.512437 2 C s 39 4.450154 2 C s
# 41 3.062503 2 C py 35 -2.265578 2 C s
# 72 -2.104460 3 C s 14 -2.081925 1 C s
# 204 1.780100 9 H s 45 1.746416 2 C py
# 68 -1.706993 3 C s 56 -1.639889 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.343967D+00
# MO Center= 1.1D-01, -1.0D+00, -3.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.063491 3 C s 14 -2.298343 1 C s
# 68 1.563615 3 C s 184 1.455890 7 H s
# 42 -1.279355 2 C pz 39 1.132970 2 C s
# 38 1.051483 2 C pz 11 -1.021014 1 C px
# 235 -0.995796 12 H s 109 -0.989128 4 Cl s
#
# Vector 216 Occ=0.000000D+00 E= 4.575621D+00
# MO Center= 1.1D-01, 1.6D+00, 8.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.956163 4 Cl s 92 6.344035 4 Cl s
# 119 -4.466308 4 Cl dxx 124 -4.449207 4 Cl dzz
# 122 -4.411799 4 Cl dyy 109 -3.977516 4 Cl s
# 91 -3.679449 4 Cl s 113 -3.135688 4 Cl dxx
# 116 -3.130921 4 Cl dyy 118 -3.142715 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.606656D+00
# MO Center= 5.3D-01, -3.4D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.318086 4 Cl s 72 -2.941452 3 C s
# 43 -2.079773 2 C s 68 -2.007499 3 C s
# 92 1.577802 4 Cl s 205 1.373604 9 H s
# 124 -1.261475 4 Cl dzz 215 1.266561 10 H s
# 119 -1.193313 4 Cl dxx 41 1.149848 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803163D+00
# MO Center= 6.0D-01, -3.7D-01, 5.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.790006 3 C s 14 -2.374629 1 C s
# 109 -1.581853 4 Cl s 43 -1.571241 2 C s
# 38 -1.513415 2 C pz 42 -1.053107 2 C pz
# 67 -0.938645 3 C pz 215 -0.913776 10 H s
# 6 -0.894837 1 C s 9 -0.859462 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.948983D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.041764 2 C s 72 -3.318366 3 C s
# 39 -1.599829 2 C s 14 -1.571409 1 C s
# 205 -1.428050 9 H s 37 1.213223 2 C py
# 68 1.141512 3 C s 206 -1.098914 9 H s
# 109 1.058847 4 Cl s 10 1.030732 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036139D+00
# MO Center= 4.9D-01, -2.7D-01, 3.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -1.094372 2 C s 10 0.998349 1 C s
# 65 -0.879759 3 C px 184 -0.815979 7 H s
# 224 -0.753804 11 H s 43 0.661645 2 C s
# 7 0.656714 1 C px 68 0.656023 3 C s
# 229 0.635011 11 H pz 217 -0.625657 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089726D+00
# MO Center= 4.7D-01, -9.8D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.149293 2 C s 14 -1.290133 1 C s
# 72 -1.196331 3 C s 134 -0.911331 5 O s
# 161 -0.828137 6 O py 45 0.772237 2 C py
# 162 0.776090 6 O pz 17 -0.762066 1 C pz
# 214 0.719542 10 H s 65 -0.712803 3 C px
#
# Vector 222 Occ=0.000000D+00 E= 5.133211D+00
# MO Center= 5.4D-01, -9.2D-01, -8.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.170769 2 C s 196 1.114649 8 H s
# 72 1.069077 3 C s 10 -0.995270 1 C s
# 15 0.908893 1 C px 16 -0.884990 1 C py
# 14 -0.879592 1 C s 44 -0.883828 2 C px
# 46 -0.860522 2 C pz 161 0.864748 6 O py
#
# Vector 223 Occ=0.000000D+00 E= 5.188797D+00
# MO Center= -1.1D+00, -7.2D-01, -8.3D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.939964 1 C s 68 1.540357 3 C s
# 133 -1.545223 5 O pz 46 1.480593 2 C pz
# 129 1.174339 5 O pz 137 1.161271 5 O pz
# 42 -1.042703 2 C pz 45 0.775089 2 C py
# 10 -0.763994 1 C s 109 -0.754039 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.588359D+00
# MO Center= -1.2D+00, -7.3D-01, 3.5D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.522685 2 C s 131 1.546179 5 O px
# 134 -1.424143 5 O s 35 -1.287434 2 C s
# 53 -1.229237 2 C dxx 72 1.182699 3 C s
# 127 -1.054284 5 O px 36 0.949534 2 C px
# 132 0.904723 5 O py 148 0.834563 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617439D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.048575 1 C s 39 -1.368668 2 C s
# 162 1.265011 6 O pz 161 1.070170 6 O py
# 8 0.912771 1 C py 138 -0.873219 5 O s
# 158 -0.870211 6 O pz 6 -0.804581 1 C s
# 177 0.766733 6 O dxx 57 0.755791 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.990824D+00
# MO Center= -7.6D-01, -9.8D-01, -8.8D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.738784 2 C s 72 -2.014277 3 C s
# 39 -1.564967 2 C s 132 -1.345376 5 O py
# 160 -1.268737 6 O px 41 -1.208425 2 C py
# 234 1.129714 12 H s 204 -1.063277 9 H s
# 151 -1.050895 5 O dyy 45 0.969322 2 C py
#
# Vector 227 Occ=0.000000D+00 E= 6.011074D+00
# MO Center= -6.0D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.957588 2 C s 160 -1.470620 6 O px
# 244 -1.355408 13 H s 234 -1.250586 12 H s
# 132 1.188014 5 O py 177 0.992087 6 O dxx
# 56 -0.960702 2 C dyy 156 0.873254 6 O px
# 151 0.763963 5 O dyy 14 0.752195 1 C s
#
# Vector 228 Occ=0.000000D+00 E= 6.918906D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.831459 2 C s 14 -2.017590 1 C s
# 10 -1.323744 1 C s 146 1.296767 5 O dyz
# 172 -1.063182 6 O dxy 72 -0.932135 3 C s
# 173 0.892539 6 O dxz 152 -0.813896 5 O dyz
# 41 0.801779 2 C py 45 0.792808 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.957247D+00
# MO Center= -6.7D-01, -1.2D+00, -9.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.404666 5 O dyz 43 1.206609 2 C s
# 39 1.163201 2 C s 72 -1.100205 3 C s
# 172 1.028861 6 O dxy 152 -0.905121 5 O dyz
# 173 -0.884694 6 O dxz 10 -0.819020 1 C s
# 178 -0.653143 6 O dxy 57 0.577475 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.034011D+00
# MO Center= -6.4D-01, -1.2D+00, -9.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.387824 3 C s 144 1.276062 5 O dxz
# 10 -1.234409 1 C s 150 -0.911965 5 O dxz
# 43 -0.659125 2 C s 55 -0.633428 2 C dxz
# 172 -0.588853 6 O dxy 39 0.577595 2 C s
# 176 0.575258 6 O dzz 174 -0.559750 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.055974D+00
# MO Center= -4.6D-01, -1.3D+00, -1.2D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.105244 1 C s 134 -1.060987 5 O s
# 144 -1.003092 5 O dxz 14 0.954566 1 C s
# 42 -0.807075 2 C pz 150 0.711112 5 O dxz
# 176 0.680013 6 O dzz 174 -0.670178 6 O dyy
# 72 -0.594618 3 C s 6 -0.510403 1 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.127703D+00
# MO Center= -1.1D+00, -8.9D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.729599 2 C s 134 1.646107 5 O s
# 143 -1.440493 5 O dxy 43 -1.370804 2 C s
# 234 -1.220906 12 H s 136 1.149495 5 O py
# 149 1.103230 5 O dxy 10 -1.018004 1 C s
# 35 -0.896644 2 C s 54 0.861046 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.173541D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.941568 6 O s 14 -1.629597 1 C s
# 43 1.363055 2 C s 173 1.167407 6 O dxz
# 144 1.124666 5 O dxz 244 -0.996237 13 H s
# 175 -0.893815 6 O dyz 179 -0.896438 6 O dxz
# 164 -0.885938 6 O px 150 -0.873759 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.272302D+00
# MO Center= 1.5D-01, -1.6D+00, -2.0D+00, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.390605 6 O s 43 -1.955498 2 C s
# 175 -1.540231 6 O dyz 181 1.421617 6 O dyz
# 6 -1.297621 1 C s 244 -1.198481 13 H s
# 14 1.148563 1 C s 166 1.104357 6 O pz
# 165 1.073620 6 O py 10 -0.951221 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299386D+00
# MO Center= -1.2D+00, -8.5D-01, -2.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.428553 5 O s 43 -2.186694 2 C s
# 135 1.424404 5 O px 40 1.342302 2 C px
# 234 -1.315746 12 H s 35 -1.239507 2 C s
# 153 -1.115303 5 O dzz 143 1.074176 5 O dxy
# 138 1.024031 5 O s 68 -0.973666 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.488107D+00
# MO Center= -1.2D+00, -8.7D-01, -2.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.610626 2 C s 234 -1.790426 12 H s
# 138 -1.769620 5 O s 135 -1.479148 5 O px
# 39 1.407924 2 C s 136 1.347775 5 O py
# 40 -1.122670 2 C px 151 1.114638 5 O dyy
# 14 -1.031568 1 C s 145 -1.022018 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.496346D+00
# MO Center= 5.5D-03, -1.5D+00, -1.8D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.138725 2 C s 244 1.942903 13 H s
# 164 1.643126 6 O px 72 -1.464591 3 C s
# 14 -1.298103 1 C s 171 1.065083 6 O dxx
# 177 -1.064692 6 O dxx 10 -1.047188 1 C s
# 250 0.964244 13 H px 45 0.917151 2 C py
#
# Vector 238 Occ=0.000000D+00 E= 8.756890D+00
# MO Center= 4.8D-01, 6.9D-02, 1.2D+00, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.094382 3 C s 64 6.011260 3 C s
# 76 -3.133467 3 C dxx 79 -3.126766 3 C dyy
# 81 -3.121226 3 C dzz 82 -2.756343 3 C dxx
# 87 -2.739389 3 C dzz 85 -2.688983 3 C dyy
# 10 -2.042458 1 C s 43 -1.916967 2 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839999D+00
# MO Center= 3.3D-01, -7.1D-01, -4.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.739532 2 C s 10 7.509547 1 C s
# 6 3.657946 1 C s 35 -3.573498 2 C s
# 68 2.944738 3 C s 56 2.355349 2 C dyy
# 27 -2.304411 1 C dyy 53 2.290019 2 C dxx
# 18 -2.227631 1 C dxx 21 -2.235934 1 C dyy
#
# Vector 240 Occ=0.000000D+00 E= 8.843741D+00
# MO Center= 3.0D-01, -7.4D-01, -4.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.724330 2 C s 10 5.029186 1 C s
# 6 4.331127 1 C s 43 -4.201896 2 C s
# 14 4.180198 1 C s 35 3.887312 2 C s
# 56 -2.505427 2 C dyy 58 -2.387593 2 C dzz
# 47 -2.365264 2 C dxx 52 -2.371219 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434099D+01
# MO Center= 7.5D-02, 1.9D+00, 9.3D-01, r^2= 3.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.352785 4 Cl s 92 4.869047 4 Cl s
# 90 -3.142703 4 Cl s 113 -2.636795 4 Cl dxx
# 116 -2.644144 4 Cl dyy 118 -2.636463 4 Cl dzz
# 119 -2.111115 4 Cl dxx 124 -2.111772 4 Cl dzz
# 122 -2.077836 4 Cl dyy 109 -1.633164 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776736D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.705104 6 O s 163 6.200158 6 O s
# 43 -5.207130 2 C s 14 5.005720 1 C s
# 174 -3.307864 6 O dyy 176 -3.305779 6 O dzz
# 171 -3.287995 6 O dxx 167 -3.119598 6 O s
# 182 -2.720742 6 O dzz 180 -2.706490 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781876D+01
# MO Center= -1.4D+00, -7.6D-01, 6.9D-03, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.626355 5 O s 134 6.568755 5 O s
# 43 5.851648 2 C s 138 -3.905119 5 O s
# 142 -3.304886 5 O dxx 147 -3.314352 5 O dzz
# 145 -3.297370 5 O dyy 14 -3.019060 1 C s
# 148 -2.796765 5 O dxx 153 -2.776407 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602169D+01
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.227170 4 Cl px 94 3.202014 4 Cl px
# 100 -2.306511 4 Cl px 103 1.267334 4 Cl px
# 99 -1.156076 4 Cl pz 96 -1.147061 4 Cl pz
# 102 0.826389 4 Cl pz 106 -0.619155 4 Cl px
# 98 0.473263 4 Cl py 95 0.469615 4 Cl py
#
# Vector 245 Occ=0.000000D+00 E= 2.615010D+01
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.475997 2 C s 99 -3.265524 4 Cl pz
# 96 -3.243813 4 Cl pz 102 2.355642 4 Cl pz
# 72 -2.024178 3 C s 14 -1.851920 1 C s
# 39 -1.839835 2 C s 105 -1.330058 4 Cl pz
# 97 -1.114138 4 Cl px 94 -1.106804 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717799D+01
# MO Center= 8.6D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.520937 4 Cl py 98 3.510892 4 Cl py
# 101 -2.751541 4 Cl py 104 2.017504 4 Cl py
# 39 1.761846 2 C s 68 1.751622 3 C s
# 93 -1.148959 4 Cl s 70 0.902211 3 C py
# 92 0.782888 4 Cl s 10 -0.719538 1 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.504446D+01
# MO Center= 4.2D-01, -2.5D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.711139 3 C s 64 5.185592 3 C s
# 39 4.341297 2 C s 60 -4.225895 3 C s
# 43 -3.500320 2 C s 14 3.061643 1 C s
# 85 -2.877335 3 C dyy 87 -2.720974 3 C dzz
# 82 -2.706951 3 C dxx 79 -2.612457 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550707D+01
# MO Center= 5.0D-01, -6.4D-01, -6.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.325667 1 C s 39 6.827575 2 C s
# 6 4.684133 1 C s 2 -3.859739 1 C s
# 68 -3.630562 3 C s 14 3.567537 1 C s
# 43 -3.064363 2 C s 24 -2.664878 1 C dxx
# 29 -2.662511 1 C dzz 27 -2.484321 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587668D+01
# MO Center= 1.9D-01, -7.2D-01, -1.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.644527 2 C s 10 -7.079779 1 C s
# 68 -3.856782 3 C s 31 -3.746769 2 C s
# 35 3.758882 2 C s 56 -3.020286 2 C dyy
# 53 -2.888204 2 C dxx 58 -2.834592 2 C dzz
# 2 2.437249 1 C s 50 -2.322733 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731089D+01
# MO Center= 8.7D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.938005 6 O s 159 5.145867 6 O s
# 14 4.832268 1 C s 43 -4.508221 2 C s
# 155 -4.180704 6 O s 167 -3.252424 6 O s
# 154 2.607927 6 O s 180 -2.374790 6 O dyy
# 182 -2.383094 6 O dzz 177 -2.355943 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771856D+01
# MO Center= -1.3D+00, -8.2D-01, -1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.501029 2 C s 134 6.476629 5 O s
# 130 5.107988 5 O s 14 -4.378080 1 C s
# 138 -4.258450 5 O s 126 -4.212862 5 O s
# 125 2.614937 5 O s 148 -2.509564 5 O dxx
# 151 -2.466763 5 O dyy 153 -2.471709 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211141D+02
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766591 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201093 4 Cl s
# 92 1.088517 4 Cl s 91 0.776491 4 Cl s
# 113 -0.623582 4 Cl dxx 116 -0.624984 4 Cl dyy
# 118 -0.623506 4 Cl dzz 119 -0.469058 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.04350427 y = 0.10909977 z = 0.04820965
#
# moments of inertia (a.u.)
# ------------------
# 1222.575418503975 -43.102965218269 21.283380380192
# -43.102965218269 722.552116684509 -447.618237374991
# 21.283380380192 -447.618237374991 868.439449334419
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.218553 0.649507 0.649507 -1.080461
# 1 0 1 0 0.137724 -0.292421 -0.292421 0.722566
# 1 0 0 1 0.600680 -0.344204 -0.344204 1.289088
#
# 2 2 0 0 -31.923059 -70.139147 -70.139147 108.355234
# 2 1 1 0 -1.126971 -10.629578 -10.629578 20.132184
# 2 1 0 1 2.887496 5.769076 5.769076 -8.650657
# 2 0 2 0 -36.667508 -192.857213 -192.857213 349.046919
# 2 0 1 1 -3.904967 -114.694918 -114.694918 225.484870
# 2 0 0 2 -34.586368 -164.394808 -164.394808 294.203248
#
# Line search:
# step= 1.00 grad=-1.0D-06 hess= 8.5D-07 energy= -729.302491 mode=accept
# new step= 1.00 predicted energy= -729.302491
#
# --------
# Step 14
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.66330895 -0.65893854 -1.15660832
# 2 C 6.0000 -0.03556621 -0.82553719 0.19048081
# 3 C 6.0000 0.46733881 0.10397098 1.28160332
# 4 Cl 17.0000 0.07605448 1.85282937 0.92821423
# 5 O 8.0000 -1.45009654 -0.74691517 0.02766657
# 6 O 8.0000 0.21060746 -1.63101317 -2.08436904
# 7 H 1.0000 1.73753679 -0.81031544 -1.04434048
# 8 H 1.0000 0.50285602 0.35460481 -1.53853235
# 9 H 1.0000 0.15172358 -1.84421818 0.54111878
# 10 H 1.0000 1.54637265 0.04795466 1.39129941
# 11 H 1.0000 -0.01493241 -0.11466809 2.22838470
# 12 H 1.0000 -1.69000430 0.18398223 -0.06019862
# 13 H 1.0000 -0.75281049 -1.62661886 -2.05445229
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.5257039072
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -1.0804609799 0.7225656569 1.2890881953
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 5076.4
# Time prior to 1st pass: 5076.4
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024915419 -1.04D+03 1.16D-06 4.14D-09 5109.9
# d= 0,ls=0.0,diis 2 -729.3024915419 4.46D-11 1.19D-06 5.68D-09 5143.4
#
#
# Total DFT energy = -729.302491541883
# One electron energy = -1616.325510626958
# Coulomb energy = 641.874184231113
# Exchange-Corr. energy = -64.376869053283
# Nuclear repulsion energy = 309.525703907244
#
# Numeric. integr. density = 57.999969485330
#
# Total iterative time = 67.0s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015599D+02
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915284D+01
# MO Center= -1.5D+00, -7.5D-01, 2.8D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037242 5 O s 43 0.034864 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913391D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.038157 2 C s 14 0.034358 1 C s
# 163 0.034529 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025340D+01
# MO Center= 4.4D-01, 6.0D-02, 1.2D+00, r^2= 1.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.551585 3 C s 60 0.442324 3 C s
# 30 0.123412 2 C s 31 0.098957 2 C s
# 68 0.064167 3 C s 64 0.029686 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025284D+01
# MO Center= -1.2D-02, -7.8D-01, 2.4D-01, r^2= 1.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.551685 2 C s 31 0.442038 2 C s
# 59 -0.123464 3 C s 60 -0.098904 3 C s
# 39 0.086639 2 C s 68 -0.025553 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023025D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453002 1 C s
# 10 0.071446 1 C s 6 0.028627 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473964D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.238196D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.182445 4 Cl py 98 0.319747 4 Cl py
# 94 -0.264946 4 Cl px 96 -0.230430 4 Cl pz
# 97 -0.071643 4 Cl px 99 -0.062307 4 Cl pz
# 101 0.050785 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228960D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.898639 4 Cl px 96 0.769224 4 Cl pz
# 95 0.351270 4 Cl py 97 0.242922 4 Cl px
# 99 0.207940 4 Cl pz 98 0.094959 4 Cl py
# 100 0.037971 4 Cl px 102 0.032494 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228523D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.936928 4 Cl pz 94 -0.803031 4 Cl px
# 99 0.253270 4 Cl pz 97 -0.217074 4 Cl px
# 102 0.039550 4 Cl pz 100 -0.033901 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057347D+00
# MO Center= -9.4D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.448580 5 O s 134 0.296577 5 O s
# 159 0.203198 6 O s 35 0.159580 2 C s
# 126 -0.151931 5 O s 163 0.131983 6 O s
# 125 -0.098563 5 O s 6 0.092463 1 C s
# 233 0.079514 12 H s 155 -0.069114 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026147D+00
# MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469435 6 O s 163 0.302281 6 O s
# 130 -0.232450 5 O s 155 -0.157857 6 O s
# 134 -0.154785 5 O s 6 0.124184 1 C s
# 154 -0.102356 6 O s 43 -0.101211 2 C s
# 243 0.083116 13 H s 126 0.078320 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.723614D-01
# MO Center= 1.8D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.556593 4 Cl s 91 -0.311778 4 Cl s
# 64 0.270129 3 C s 93 0.211430 4 Cl s
# 90 -0.172821 4 Cl s 130 -0.102004 5 O s
# 109 0.095304 4 Cl s 60 -0.094827 3 C s
# 35 0.087282 2 C s 89 0.084645 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754647D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.342745 4 Cl s 35 -0.306336 2 C s
# 6 -0.210477 1 C s 91 -0.190708 4 Cl s
# 64 -0.169514 3 C s 43 0.143715 2 C s
# 93 0.143851 4 Cl s 130 0.136057 5 O s
# 159 0.111050 6 O s 31 0.108373 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.935973D-01
# MO Center= 4.4D-01, -2.6D-01, -7.8D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318520 1 C s 64 -0.291827 3 C s
# 92 0.232431 4 Cl s 91 -0.130595 4 Cl s
# 159 -0.127891 6 O s 93 0.121598 4 Cl s
# 68 -0.113181 3 C s 2 -0.110036 1 C s
# 38 -0.109548 2 C pz 60 0.099898 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.280502D-01
# MO Center= -1.6D-01, -5.1D-01, 1.1D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252343 2 C s 64 -0.205691 3 C s
# 43 -0.178524 2 C s 6 -0.168613 1 C s
# 92 0.157587 4 Cl s 131 0.140798 5 O px
# 132 -0.128467 5 O py 234 -0.101761 12 H s
# 93 0.098131 4 Cl s 127 0.095673 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.407567D-01
# MO Center= -2.3D-02, -8.6D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.206925 6 O px 156 0.143102 6 O px
# 43 0.137434 2 C s 164 0.133758 6 O px
# 244 -0.129748 13 H s 132 -0.121189 5 O py
# 8 -0.115478 1 C py 9 -0.112508 1 C pz
# 37 -0.112446 2 C py 67 0.108203 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.107553D-01
# MO Center= -1.5D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.167689 5 O px 36 0.155835 2 C px
# 135 -0.128799 5 O px 132 0.119865 5 O py
# 127 -0.113877 5 O px 234 0.113176 12 H s
# 8 -0.108096 1 C py 32 0.106647 2 C px
# 194 -0.104667 8 H s 204 0.097398 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.019731D-01
# MO Center= 1.5D-01, -2.8D-01, 5.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.206773 3 C px 214 0.163045 10 H s
# 61 0.146675 3 C px 14 -0.129316 1 C s
# 69 0.126409 3 C px 38 -0.120874 2 C pz
# 213 0.120968 10 H s 134 0.120245 5 O s
# 37 -0.116474 2 C py 132 -0.109401 5 O py
#
# Vector 20 Occ=2.000000D+00 E=-4.628179D-01
# MO Center= 2.2D-01, -3.7D-01, -2.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.150965 4 Cl py 8 0.141660 1 C py
# 160 -0.141050 6 O px 67 0.117123 3 C pz
# 162 -0.105799 6 O pz 7 0.102253 1 C px
# 194 0.101972 8 H s 224 0.102439 11 H s
# 244 0.099417 13 H s 4 0.098034 1 C py
#
# Vector 21 Occ=2.000000D+00 E=-4.593328D-01
# MO Center= 1.5D-01, -4.3D-01, 1.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.153854 3 C pz 224 0.142254 11 H s
# 162 0.130438 6 O pz 7 -0.125292 1 C px
# 65 -0.110116 3 C px 38 -0.107978 2 C pz
# 166 0.108269 6 O pz 63 0.107429 3 C pz
# 71 0.107516 3 C pz 223 0.107018 11 H s
#
# Vector 22 Occ=2.000000D+00 E=-4.357424D-01
# MO Center= 5.4D-01, -1.9D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.224222 4 Cl py 161 0.171188 6 O py
# 7 -0.156358 1 C px 184 -0.148008 7 H s
# 95 -0.146308 4 Cl py 165 0.135128 6 O py
# 66 -0.134449 3 C py 9 -0.133709 1 C pz
# 93 0.126553 4 Cl s 157 0.116193 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042293D-01
# MO Center= -1.7D-01, -1.2D-01, 2.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.270615 4 Cl py 131 0.190255 5 O px
# 95 -0.175707 4 Cl py 135 0.156146 5 O px
# 101 0.131204 4 Cl py 127 0.129367 5 O px
# 107 0.126745 4 Cl py 93 0.117002 4 Cl s
# 161 -0.114182 6 O py 66 -0.105736 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.667335D-01
# MO Center= -3.3D-01, -6.5D-01, -1.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.261322 2 C s 72 -0.203550 3 C s
# 132 0.192987 5 O py 204 0.161678 9 H s
# 37 -0.160052 2 C py 136 0.155534 5 O py
# 162 -0.156052 6 O pz 134 -0.151630 5 O s
# 166 -0.138557 6 O pz 128 0.135611 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.542926D-01
# MO Center= -1.2D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.186432 6 O px 163 -0.186415 6 O s
# 133 0.176835 5 O pz 162 0.163362 6 O pz
# 137 0.160700 5 O pz 164 -0.142796 6 O px
# 166 0.140466 6 O pz 159 -0.132531 6 O s
# 156 -0.131136 6 O px 161 0.126697 6 O py
#
# Vector 26 Occ=2.000000D+00 E=-3.282151D-01
# MO Center= -3.9D-02, 1.2D+00, 7.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.410710 2 C s 105 0.406998 4 Cl pz
# 108 0.283025 4 Cl pz 96 -0.253392 4 Cl pz
# 103 0.230747 4 Cl px 102 0.191833 4 Cl pz
# 72 -0.181984 3 C s 106 0.162533 4 Cl px
# 104 0.157686 4 Cl py 14 -0.146741 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.213276D-01
# MO Center= 1.1D-01, 1.3D+00, 6.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.421642 4 Cl px 106 0.291895 4 Cl px
# 105 -0.283534 4 Cl pz 94 -0.261839 4 Cl px
# 100 0.198560 4 Cl px 108 -0.198146 4 Cl pz
# 96 0.176590 4 Cl pz 102 -0.134153 4 Cl pz
# 196 0.113722 8 H s 224 0.101662 11 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.146477D-01
# MO Center= -5.0D-01, -4.7D-01, -2.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.304319 5 O pz 137 0.294073 5 O pz
# 129 0.210569 5 O pz 72 0.203165 3 C s
# 103 -0.197923 4 Cl px 43 -0.171065 2 C s
# 161 -0.160424 6 O py 106 -0.139589 4 Cl px
# 165 -0.138962 6 O py 94 0.122339 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.803722D-01
# MO Center= 5.8D-02, -9.5D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.281603 2 C s 162 0.249878 6 O pz
# 166 0.245238 6 O pz 161 -0.223258 6 O py
# 165 -0.208933 6 O py 14 -0.207357 1 C s
# 158 0.173051 6 O pz 105 0.158253 4 Cl pz
# 157 -0.153806 6 O py 137 -0.144374 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.880847D-02
# MO Center= 2.4D-01, 6.8D-01, 9.9D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.796532 3 C s 109 -2.205743 4 Cl s
# 43 -1.199866 2 C s 74 1.101520 3 C py
# 111 0.878454 4 Cl py 216 -0.780251 10 H s
# 196 0.597070 8 H s 68 0.562546 3 C s
# 45 -0.535076 2 C py 226 -0.495203 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.577647D-02
# MO Center= 2.9D-01, -1.9D-01, 7.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.335528 1 C s 72 3.115851 3 C s
# 43 -1.481234 2 C s 226 -1.198563 11 H s
# 206 -0.940574 9 H s 216 -0.927799 10 H s
# 45 -0.776464 2 C py 196 -0.707725 8 H s
# 186 -0.538376 7 H s 236 -0.495195 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.220487D-03
# MO Center= -4.2D-01, -4.5D-02, -5.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.593414 10 H s 72 1.228220 3 C s
# 109 -1.085126 4 Cl s 73 -1.039241 3 C px
# 246 -1.011705 13 H s 46 -0.934485 2 C pz
# 236 -0.870313 12 H s 111 0.621700 4 Cl py
# 196 -0.608603 8 H s 186 0.583854 7 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.145116D-02
# MO Center= 5.0D-01, -4.9D-01, 4.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.925559 1 C s 226 2.625727 11 H s
# 43 -2.471796 2 C s 186 -1.882861 7 H s
# 72 -1.358143 3 C s 73 1.133987 3 C px
# 45 -0.977907 2 C py 216 -0.927017 10 H s
# 206 -0.893096 9 H s 236 0.784683 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.335165D-02
# MO Center= 3.8D-01, -1.3D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.946143 9 H s 45 2.340065 2 C py
# 43 -1.943646 2 C s 216 -1.256497 10 H s
# 196 -0.946330 8 H s 186 -0.873489 7 H s
# 205 0.767692 9 H s 73 0.658727 3 C px
# 236 -0.633924 12 H s 44 -0.574964 2 C px
#
# Vector 35 Occ=0.000000D+00 E= 3.521921D-02
# MO Center= 2.4D-01, 5.4D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.476178 1 C s 43 -7.961941 2 C s
# 196 -4.096683 8 H s 226 -3.398665 11 H s
# 216 2.952079 10 H s 45 -1.948252 2 C py
# 72 1.929066 3 C s 73 -1.820345 3 C px
# 236 1.616091 12 H s 15 -1.377426 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.777849D-02
# MO Center= 6.6D-01, -3.4D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.328861 2 C s 72 -11.649572 3 C s
# 216 3.260936 10 H s 186 -2.901405 7 H s
# 75 2.641978 3 C pz 45 2.194176 2 C py
# 246 1.714569 13 H s 15 1.596667 1 C px
# 109 1.343925 4 Cl s 236 -1.262127 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.780760D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.995226 9 H s 186 3.901899 7 H s
# 43 3.457414 2 C s 196 -3.409187 8 H s
# 226 3.240143 11 H s 45 -2.754881 2 C py
# 14 -2.450916 1 C s 75 -1.575300 3 C pz
# 16 1.411598 1 C py 17 -1.384967 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.343692D-02
# MO Center= 5.1D-01, -3.1D-01, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.097398 3 C s 43 -8.767458 2 C s
# 44 -2.741795 2 C px 75 -2.503830 3 C pz
# 186 -2.384546 7 H s 15 2.056642 1 C px
# 45 -1.869008 2 C py 109 -1.812621 4 Cl s
# 196 1.723828 8 H s 73 -1.479349 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.094225D-02
# MO Center= 2.1D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.722157 3 C s 109 -4.454616 4 Cl s
# 43 -2.872818 2 C s 111 2.416930 4 Cl py
# 74 2.266402 3 C py 73 -1.454754 3 C px
# 226 -1.419450 11 H s 44 1.310339 2 C px
# 196 -1.301858 8 H s 206 1.236341 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.058815D-02
# MO Center= 2.5D-01, -3.4D-01, 2.3D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.748300 2 C s 14 -8.863697 1 C s
# 72 -7.078846 3 C s 45 5.216267 2 C py
# 206 3.580832 9 H s 75 2.652171 3 C pz
# 17 -2.618946 1 C pz 138 -2.590796 5 O s
# 73 2.217365 3 C px 15 2.079263 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.043147D-02
# MO Center= -1.1D-01, 3.3D-01, -1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.854852 1 C s 43 -4.719370 2 C s
# 15 -3.614615 1 C px 17 3.407815 1 C pz
# 46 2.480071 2 C pz 167 -2.368747 6 O s
# 72 -2.031839 3 C s 206 -1.938819 9 H s
# 75 1.673896 3 C pz 138 -1.646554 5 O s
#
# Vector 42 Occ=0.000000D+00 E= 9.551748D-02
# MO Center= -1.4D-01, -4.5D-01, -8.8D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.698686 2 C s 14 -8.981411 1 C s
# 72 -8.074867 3 C s 75 4.274890 3 C pz
# 16 2.887990 1 C py 167 2.416815 6 O s
# 186 2.394291 7 H s 216 -2.344616 10 H s
# 246 2.068856 13 H s 44 2.038286 2 C px
#
# Vector 43 Occ=0.000000D+00 E= 1.001933D-01
# MO Center= 2.8D-01, -3.3D-01, 5.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.342109 7 H s 206 -4.361952 9 H s
# 14 4.258960 1 C s 43 3.777654 2 C s
# 216 -3.033516 10 H s 72 -2.605137 3 C s
# 109 2.533663 4 Cl s 75 2.510851 3 C pz
# 15 -2.261226 1 C px 17 2.221228 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089682D-01
# MO Center= 9.1D-01, -2.5D-01, 7.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.811221 3 C s 43 4.773254 2 C s
# 206 -3.370777 9 H s 45 -3.140944 2 C py
# 186 -2.940913 7 H s 15 2.703630 1 C px
# 14 -2.269938 1 C s 226 -2.148192 11 H s
# 216 -2.042383 10 H s 73 1.570902 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.121570D-01
# MO Center= -6.9D-01, 1.1D+00, 2.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -8.372271 3 C s 43 7.722279 2 C s
# 44 2.880422 2 C px 236 2.701707 12 H s
# 14 -2.581501 1 C s 110 1.810215 4 Cl px
# 206 -1.655092 9 H s 112 1.638193 4 Cl pz
# 109 1.289502 4 Cl s 73 -0.820287 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164303D-01
# MO Center= 7.5D-01, 1.5D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.457843 3 C s 43 -6.745906 2 C s
# 16 -3.550085 1 C py 14 3.495899 1 C s
# 216 -3.037032 10 H s 196 2.935613 8 H s
# 109 -2.762351 4 Cl s 186 -2.689634 7 H s
# 236 1.809414 12 H s 206 -1.660705 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.197285D-01
# MO Center= 2.6D-02, -1.1D+00, -9.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.910395 2 C s 72 -17.807447 3 C s
# 46 9.662356 2 C pz 45 7.212405 2 C py
# 74 5.492236 3 C py 73 5.113440 3 C px
# 216 -3.856000 10 H s 14 -3.532607 1 C s
# 186 2.499216 7 H s 109 -2.419533 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 1.261355D-01
# MO Center= 1.1D+00, -4.0D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.051630 3 C s 73 -5.476625 3 C px
# 226 -5.452549 11 H s 14 -5.120202 1 C s
# 216 4.936093 10 H s 45 -4.368540 2 C py
# 186 4.282528 7 H s 206 -3.893724 9 H s
# 43 3.226919 2 C s 44 2.990349 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.281753D-01
# MO Center= 1.4D-01, 1.3D-01, 2.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 -4.601761 8 H s 206 4.503240 9 H s
# 45 4.289453 2 C py 46 -4.159785 2 C pz
# 226 -3.756199 11 H s 109 3.481899 4 Cl s
# 73 -3.463217 3 C px 74 -3.413269 3 C py
# 43 3.151405 2 C s 17 -2.995393 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.382144D-01
# MO Center= 2.8D-02, 5.4D-01, -8.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.494989 1 C s 43 -22.718483 2 C s
# 46 9.616318 2 C pz 196 -8.538880 8 H s
# 15 -5.258678 1 C px 45 -3.539832 2 C py
# 74 3.157777 3 C py 167 -3.075609 6 O s
# 236 2.293063 12 H s 17 2.207890 1 C pz
#
# Vector 51 Occ=0.000000D+00 E= 1.440393D-01
# MO Center= 3.8D-01, -7.6D-01, 8.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.406339 2 C s 72 -31.721818 3 C s
# 206 -7.554093 9 H s 109 7.391055 4 Cl s
# 14 -5.106410 1 C s 226 4.823140 11 H s
# 44 4.362337 2 C px 196 -3.663131 8 H s
# 46 3.470905 2 C pz 17 -3.076721 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.498777D-01
# MO Center= 8.2D-01, -6.4D-01, 3.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.449378 3 C s 14 -16.280073 1 C s
# 45 -7.696115 2 C py 186 7.637613 7 H s
# 43 -7.197276 2 C s 75 -6.924365 3 C pz
# 46 -6.888355 2 C pz 17 -5.981009 1 C pz
# 216 -5.910534 10 H s 226 5.906043 11 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.652107D-01
# MO Center= 1.2D-01, -3.7D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.634111 2 C s 14 18.482739 1 C s
# 72 -8.312745 3 C s 46 7.536366 2 C pz
# 109 7.389803 4 Cl s 17 5.285635 1 C pz
# 138 4.198853 5 O s 45 -3.966927 2 C py
# 75 3.369423 3 C pz 226 -2.821742 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.744112D-01
# MO Center= 3.3D-01, -9.6D-02, 2.5D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.464217 2 C s 14 -20.958323 1 C s
# 72 -11.864525 3 C s 44 6.440632 2 C px
# 75 5.717826 3 C pz 74 5.618707 3 C py
# 17 -4.937033 1 C pz 109 -4.871315 4 Cl s
# 196 -4.793187 8 H s 16 3.548440 1 C py
#
# Vector 55 Occ=0.000000D+00 E= 1.771173D-01
# MO Center= 4.8D-01, -2.0D-01, 2.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.459248 2 C s 109 -14.713110 4 Cl s
# 14 -12.908380 1 C s 74 7.822242 3 C py
# 44 7.002351 2 C px 72 6.109462 3 C s
# 17 -5.048081 1 C pz 196 -4.718784 8 H s
# 111 4.507292 4 Cl py 73 -4.265090 3 C px
#
# Vector 56 Occ=0.000000D+00 E= 1.842802D-01
# MO Center= 2.3D-02, -9.5D-01, -8.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.705616 2 C s 14 -18.049583 1 C s
# 72 -13.101320 3 C s 45 8.245057 2 C py
# 15 5.252379 1 C px 186 -5.045981 7 H s
# 17 -4.261932 1 C pz 206 3.626570 9 H s
# 196 3.522324 8 H s 16 -2.588753 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.014783D-01
# MO Center= -1.5D-01, -4.4D-01, -3.3D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.052188 2 C s 72 -16.798367 3 C s
# 46 4.861874 2 C pz 73 4.643096 3 C px
# 14 -4.239121 1 C s 75 4.119492 3 C pz
# 45 3.760003 2 C py 216 -3.300407 10 H s
# 74 3.150312 3 C py 196 3.016174 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.176240D-01
# MO Center= 1.9D-01, -4.5D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.127984 2 C s 72 -20.414338 3 C s
# 74 7.448411 3 C py 45 6.841392 2 C py
# 109 -6.648924 4 Cl s 14 -4.928566 1 C s
# 75 4.817191 3 C pz 46 4.369571 2 C pz
# 44 3.922171 2 C px 10 3.370309 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.239509D-01
# MO Center= -3.8D-01, -2.2D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -26.615993 2 C s 14 24.975300 1 C s
# 72 16.539397 3 C s 109 -7.579938 4 Cl s
# 46 6.408027 2 C pz 39 5.238008 2 C s
# 17 4.884355 1 C pz 45 -4.052490 2 C py
# 15 -3.963193 1 C px 235 3.409771 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.291213D-01
# MO Center= -2.3D-01, -7.5D-01, -6.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.119021 1 C s 43 -16.964791 2 C s
# 46 7.576464 2 C pz 72 -6.643506 3 C s
# 17 5.306730 1 C pz 109 -3.288343 4 Cl s
# 45 3.182379 2 C py 39 -2.700735 2 C s
# 75 2.601434 3 C pz 205 2.470136 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.382632D-01
# MO Center= 5.1D-02, -7.5D-01, -7.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.223726 3 C s 43 15.850268 2 C s
# 14 -9.808180 1 C s 10 -5.759626 1 C s
# 46 5.631085 2 C pz 73 5.501322 3 C px
# 226 4.608038 11 H s 39 4.285878 2 C s
# 109 3.247586 4 Cl s 74 3.095289 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.490997D-01
# MO Center= 2.2D-01, -2.7D-01, 1.6D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.768506 1 C s 43 -23.733202 2 C s
# 72 9.148163 3 C s 68 6.191909 3 C s
# 45 -5.514454 2 C py 39 -4.335664 2 C s
# 17 4.181872 1 C pz 15 -3.823809 1 C px
# 109 3.331060 4 Cl s 46 3.002441 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.555640D-01
# MO Center= -2.0D-01, -7.2D-01, -6.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.051848 3 C s 43 -18.098583 2 C s
# 109 -7.059610 4 Cl s 75 -5.654754 3 C pz
# 45 -4.932892 2 C py 44 -3.369868 2 C px
# 215 -2.288554 10 H s 39 -2.086259 2 C s
# 138 2.095597 5 O s 140 2.023136 5 O py
#
# Vector 64 Occ=0.000000D+00 E= 2.682366D-01
# MO Center= 1.1D-02, -9.3D-01, 4.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.694017 3 C s 14 -15.986143 1 C s
# 109 -7.529592 4 Cl s 206 6.967794 9 H s
# 46 -6.785735 2 C pz 45 6.494321 2 C py
# 43 -4.871405 2 C s 205 4.305447 9 H s
# 216 -4.008578 10 H s 75 -3.799308 3 C pz
#
# Vector 65 Occ=0.000000D+00 E= 2.694800D-01
# MO Center= 8.8D-03, -2.9D-01, -8.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 29.480041 3 C s 14 -25.524714 1 C s
# 109 -9.003237 4 Cl s 46 -6.763670 2 C pz
# 75 -5.355018 3 C pz 17 -5.290128 1 C pz
# 195 4.365630 8 H s 215 -3.061521 10 H s
# 196 2.991237 8 H s 10 -2.782216 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.914959D-01
# MO Center= 1.8D-01, -7.9D-01, -8.2D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 35.678596 3 C s 43 -24.923223 2 C s
# 109 -13.663074 4 Cl s 45 -5.836051 2 C py
# 15 -5.073008 1 C px 73 -4.785856 3 C px
# 75 -4.456649 3 C pz 225 -3.660553 11 H s
# 186 3.626966 7 H s 74 3.537054 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014258D-01
# MO Center= 2.6D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.860663 2 C s 14 -12.770973 1 C s
# 72 -8.497101 3 C s 17 -7.648558 1 C pz
# 44 6.773520 2 C px 74 5.250330 3 C py
# 196 -5.219896 8 H s 186 4.742833 7 H s
# 46 4.199684 2 C pz 15 -3.792319 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154524D-01
# MO Center= 1.9D-02, -7.4D-01, -3.2D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.625962 3 C s 109 -11.165965 4 Cl s
# 43 10.635458 2 C s 45 6.283996 2 C py
# 14 -5.548145 1 C s 46 -5.249924 2 C pz
# 206 4.288306 9 H s 215 -3.661726 10 H s
# 44 3.597663 2 C px 185 -3.391868 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.470321D-01
# MO Center= -3.7D-01, -1.7D+00, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -22.228192 2 C s 14 21.215815 1 C s
# 45 8.809186 2 C py 46 7.979221 2 C pz
# 206 7.333325 9 H s 72 -5.006772 3 C s
# 140 -4.710190 5 O py 235 4.508132 12 H s
# 205 4.365685 9 H s 186 -3.447741 7 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.480902D-01
# MO Center= -2.7D-01, -8.1D-01, 2.3D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.367250 2 C s 138 -8.850163 5 O s
# 186 -6.763723 7 H s 14 6.287020 1 C s
# 45 6.197173 2 C py 15 5.211923 1 C px
# 16 -5.091741 1 C py 109 -4.982072 4 Cl s
# 39 3.886773 2 C s 44 -3.532321 2 C px
#
# Vector 71 Occ=0.000000D+00 E= 3.536967D-01
# MO Center= -4.7D-01, -9.4D-01, -1.1D+00, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.902635 2 C s 72 -12.484914 3 C s
# 167 12.408795 6 O s 14 -7.169669 1 C s
# 245 -6.683950 13 H s 138 6.098461 5 O s
# 46 5.480967 2 C pz 15 4.252409 1 C px
# 235 -4.055952 12 H s 45 3.822615 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 3.729020D-01
# MO Center= -1.1D-01, -3.5D-01, -2.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.017502 2 C s 14 -20.772590 1 C s
# 138 -12.030249 5 O s 45 8.846099 2 C py
# 167 6.677287 6 O s 109 -5.286471 4 Cl s
# 206 4.966147 9 H s 46 -4.464346 2 C pz
# 73 -4.430799 3 C px 72 -4.221052 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 3.819412D-01
# MO Center= 1.7D-01, 1.1D+00, 5.3D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.487518 3 C s 39 -9.153802 2 C s
# 14 -6.668218 1 C s 46 -4.559741 2 C pz
# 44 -2.940552 2 C px 35 2.698138 2 C s
# 196 2.495377 8 H s 74 -2.305443 3 C py
# 16 -2.088643 1 C py 109 -2.075276 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.970043D-01
# MO Center= 4.5D-02, 4.5D-01, -2.2D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.223289 1 C s 138 -6.046092 5 O s
# 39 5.295099 2 C s 72 4.987720 3 C s
# 109 -4.400591 4 Cl s 196 -3.731885 8 H s
# 15 -3.360765 1 C px 68 -3.056160 3 C s
# 46 2.870660 2 C pz 195 -2.539983 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081328D-01
# MO Center= 1.2D-01, 7.0D-01, 4.5D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.827779 1 C s 43 -10.353706 2 C s
# 45 -8.561175 2 C py 196 -5.713469 8 H s
# 73 -5.167676 3 C px 206 -4.834730 9 H s
# 39 4.732866 2 C s 15 -4.597674 1 C px
# 16 4.142357 1 C py 10 4.018268 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 4.256065D-01
# MO Center= 1.0D-01, 5.7D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.176002 2 C s 109 -7.651589 4 Cl s
# 14 -6.205909 1 C s 72 5.339897 3 C s
# 68 4.658835 3 C s 138 -3.771228 5 O s
# 45 3.486383 2 C py 74 3.293362 3 C py
# 215 -2.892578 10 H s 206 2.235999 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.378800D-01
# MO Center= 1.7D-01, 5.6D-01, 5.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.045532 2 C s 68 -6.494081 3 C s
# 43 -5.700640 2 C s 72 5.169117 3 C s
# 10 -4.274228 1 C s 46 -3.132816 2 C pz
# 14 -3.107051 1 C s 75 -3.016777 3 C pz
# 235 -2.798997 12 H s 138 2.434720 5 O s
#
# Vector 78 Occ=0.000000D+00 E= 4.533621D-01
# MO Center= 1.7D-01, 1.0D+00, 7.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.268325 1 C s 72 -10.785084 3 C s
# 43 -8.970961 2 C s 109 8.123056 4 Cl s
# 68 -5.009371 3 C s 45 -3.084617 2 C py
# 10 2.876021 1 C s 167 -2.769101 6 O s
# 138 2.685125 5 O s 46 2.342939 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.634469D-01
# MO Center= -1.5D-01, 8.2D-01, -1.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.041981 3 C s 68 5.946560 3 C s
# 43 -5.182828 2 C s 39 -4.239219 2 C s
# 138 3.747831 5 O s 235 -3.480143 12 H s
# 109 -2.406192 4 Cl s 185 1.626699 7 H s
# 64 -1.601151 3 C s 108 -1.586436 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.658039D-01
# MO Center= -1.4D-01, 1.2D+00, 8.8D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.213003 2 C s 72 -8.300035 3 C s
# 68 -3.536054 3 C s 14 -3.306199 1 C s
# 75 3.094258 3 C pz 39 -2.888624 2 C s
# 226 -2.618299 11 H s 216 2.540895 10 H s
# 73 -2.474542 3 C px 10 2.283324 1 C s
#
# Vector 81 Occ=0.000000D+00 E= 4.747015D-01
# MO Center= 2.8D-01, -5.0D-01, -2.1D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.225751 1 C s 43 -13.165964 2 C s
# 10 12.387161 1 C s 167 -7.879487 6 O s
# 39 -5.731325 2 C s 196 -4.406683 8 H s
# 68 -4.202849 3 C s 6 -3.691871 1 C s
# 45 -3.112008 2 C py 195 -2.998799 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.960755D-01
# MO Center= 5.0D-01, 5.7D-01, 4.4D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.954375 2 C s 72 -12.008736 3 C s
# 14 -11.475386 1 C s 68 -6.328161 3 C s
# 109 4.557926 4 Cl s 10 -3.993870 1 C s
# 17 -3.867542 1 C pz 226 3.530670 11 H s
# 45 3.505048 2 C py 225 3.295392 11 H s
#
# Vector 83 Occ=0.000000D+00 E= 5.090425D-01
# MO Center= 4.5D-01, -3.8D-01, 3.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.918206 3 C s 43 -19.439102 2 C s
# 39 5.292987 2 C s 45 -4.728447 2 C py
# 68 -4.650347 3 C s 14 3.562906 1 C s
# 46 -2.875333 2 C pz 42 2.766409 2 C pz
# 109 -2.362543 4 Cl s 11 -2.273477 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.220767D-01
# MO Center= 6.1D-01, -1.5D-01, 3.6D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 36.079305 2 C s 14 -17.432128 1 C s
# 72 -14.195152 3 C s 10 -12.289472 1 C s
# 68 -6.243837 3 C s 45 5.478102 2 C py
# 39 4.575821 2 C s 74 3.617270 3 C py
# 138 -3.606344 5 O s 167 3.547370 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.259938D-01
# MO Center= -4.1D-03, -3.1D-01, 4.4D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.401445 1 C s 43 -6.004406 2 C s
# 72 5.893590 3 C s 235 4.128679 12 H s
# 14 3.770945 1 C s 138 -3.779921 5 O s
# 225 3.106443 11 H s 45 -2.545316 2 C py
# 39 -2.339710 2 C s 109 -2.258013 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.388045D-01
# MO Center= 3.5D-01, -3.5D-01, -1.4D-01, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.180494 1 C s 93 4.118812 4 Cl s
# 68 3.913050 3 C s 245 -3.691422 13 H s
# 39 3.336002 2 C s 216 2.957955 10 H s
# 72 -2.940770 3 C s 10 -2.409829 1 C s
# 43 -2.184184 2 C s 13 -1.792742 1 C pz
#
# Vector 87 Occ=0.000000D+00 E= 5.473986D-01
# MO Center= 2.6D-01, -3.0D-01, -1.0D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.005238 2 C s 72 -11.938587 3 C s
# 14 -10.875041 1 C s 39 7.939394 2 C s
# 45 5.635409 2 C py 109 -3.897595 4 Cl s
# 68 -3.607735 3 C s 138 -2.775702 5 O s
# 185 -2.771135 7 H s 15 2.741138 1 C px
#
# Vector 88 Occ=0.000000D+00 E= 5.552237D-01
# MO Center= 9.6D-02, -3.9D-01, 2.0D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.163029 2 C s 14 -10.165057 1 C s
# 39 -7.577737 2 C s 109 -7.358617 4 Cl s
# 10 6.643852 1 C s 45 4.590771 2 C py
# 138 -4.390211 5 O s 42 3.503805 2 C pz
# 235 3.052992 12 H s 46 -2.929684 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.765064D-01
# MO Center= 6.2D-02, 2.5D-02, 4.6D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.183939 3 C s 68 10.718148 3 C s
# 109 -8.231214 4 Cl s 43 -8.030218 2 C s
# 10 -7.228251 1 C s 225 -4.567399 11 H s
# 215 -4.288731 10 H s 45 -3.997680 2 C py
# 235 3.846303 12 H s 93 -3.685914 4 Cl s
#
# Vector 90 Occ=0.000000D+00 E= 5.816344D-01
# MO Center= 5.4D-01, -3.7D-01, -5.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.885494 2 C s 39 -7.400564 2 C s
# 14 -7.037648 1 C s 72 -6.082341 3 C s
# 13 4.477998 1 C pz 15 3.129960 1 C px
# 45 3.144997 2 C py 195 2.912107 8 H s
# 40 -2.760504 2 C px 93 2.621395 4 Cl s
#
# Vector 91 Occ=0.000000D+00 E= 5.923491D-01
# MO Center= -2.2D-02, -3.6D-01, 5.7D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.699159 3 C s 43 8.832843 2 C s
# 68 8.491857 3 C s 45 7.972225 2 C py
# 14 -7.916263 1 C s 39 -7.502766 2 C s
# 93 -5.404279 4 Cl s 215 -4.784215 10 H s
# 46 -4.725084 2 C pz 138 -4.074878 5 O s
#
# Vector 92 Occ=0.000000D+00 E= 6.030117D-01
# MO Center= 5.6D-01, -5.8D-01, 5.8D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.297759 1 C s 10 11.999871 1 C s
# 43 -7.161182 2 C s 39 -3.992550 2 C s
# 185 -3.958656 7 H s 225 -3.600714 11 H s
# 138 -3.327028 5 O s 245 -3.171962 13 H s
# 215 2.839364 10 H s 6 -2.823964 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.181658D-01
# MO Center= 3.5D-02, -3.6D-01, 1.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.873270 2 C s 14 -11.100740 1 C s
# 72 -10.994225 3 C s 39 10.425654 2 C s
# 205 -6.076863 9 H s 93 -4.210112 4 Cl s
# 10 -4.025062 1 C s 206 -3.813104 9 H s
# 109 3.659287 4 Cl s 235 -3.328313 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.271442D-01
# MO Center= 3.4D-01, -1.0D-01, -1.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.801407 1 C s 43 -9.118162 2 C s
# 68 6.642384 3 C s 46 6.096467 2 C pz
# 72 -5.638551 3 C s 93 5.170909 4 Cl s
# 17 4.066624 1 C pz 42 -3.563030 2 C pz
# 109 -3.320380 4 Cl s 75 3.283516 3 C pz
#
# Vector 95 Occ=0.000000D+00 E= 6.444802D-01
# MO Center= 3.1D-01, -5.6D-01, -3.8D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.213100 3 C s 43 19.100633 2 C s
# 109 6.403529 4 Cl s 14 -4.124322 1 C s
# 75 3.753440 3 C pz 215 3.567156 10 H s
# 44 3.393677 2 C px 138 -3.231957 5 O s
# 11 -2.960218 1 C px 68 -2.841698 3 C s
#
# Vector 96 Occ=0.000000D+00 E= 6.513963D-01
# MO Center= 2.1D-01, 5.0D-02, -1.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.785807 1 C s 39 5.876871 2 C s
# 72 5.586008 3 C s 10 4.511672 1 C s
# 167 -4.530104 6 O s 195 -4.201987 8 H s
# 109 -3.878826 4 Cl s 205 -2.718194 9 H s
# 93 2.626023 4 Cl s 13 -2.169656 1 C pz
#
# Vector 97 Occ=0.000000D+00 E= 6.746180D-01
# MO Center= 1.7D-01, -7.5D-02, 8.1D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.510734 1 C s 39 14.234744 2 C s
# 43 -13.861161 2 C s 72 -9.981248 3 C s
# 109 8.483167 4 Cl s 93 -4.572657 4 Cl s
# 17 4.330401 1 C pz 74 -3.985210 3 C py
# 44 -3.698102 2 C px 35 -3.351742 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.905568D-01
# MO Center= 5.3D-02, -5.6D-01, -4.1D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.873265 1 C s 167 -9.245135 6 O s
# 68 7.059729 3 C s 138 -6.624656 5 O s
# 43 5.738696 2 C s 6 -4.049967 1 C s
# 40 -3.893022 2 C px 245 3.715303 13 H s
# 72 3.270640 3 C s 45 -3.058242 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.040198D-01
# MO Center= 9.3D-03, -3.6D-01, 6.0D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.898906 3 C s 43 -17.221324 2 C s
# 39 16.453366 2 C s 68 -9.216666 3 C s
# 138 -4.889498 5 O s 109 -4.673074 4 Cl s
# 46 -4.568657 2 C pz 35 -4.414347 2 C s
# 14 -4.288634 1 C s 75 -3.897255 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.274368D-01
# MO Center= -6.1D-02, -7.0D-01, -6.2D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.148352 2 C s 14 -7.601467 1 C s
# 10 6.187267 1 C s 72 -5.172070 3 C s
# 39 -3.031538 2 C s 45 2.727870 2 C py
# 17 -2.587924 1 C pz 46 -2.248554 2 C pz
# 235 -2.242990 12 H s 163 -2.185600 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.472428D-01
# MO Center= 6.8D-04, 8.7D-02, 6.5D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.521404 2 C s 43 -6.778520 2 C s
# 138 -6.789454 5 O s 14 6.504086 1 C s
# 10 4.259677 1 C s 72 4.272714 3 C s
# 167 -3.999572 6 O s 235 2.966914 12 H s
# 68 2.849144 3 C s 69 -2.426001 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.158354D-01
# MO Center= -3.4D-01, -1.1D-01, 2.0D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.855514 1 C s 39 -9.815651 2 C s
# 68 5.523464 3 C s 14 5.452473 1 C s
# 72 -4.650605 3 C s 43 -4.345660 2 C s
# 6 -2.854459 1 C s 167 -2.641616 6 O s
# 93 -2.233222 4 Cl s 109 2.105562 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.389751D-01
# MO Center= -2.8D-02, 3.7D-01, 4.2D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.125781 3 C s 43 6.843024 2 C s
# 93 -6.705474 4 Cl s 138 -4.440610 5 O s
# 45 3.886358 2 C py 68 3.256064 3 C s
# 41 2.921696 2 C py 92 2.606678 4 Cl s
# 167 2.498839 6 O s 40 -2.324566 2 C px
#
# Vector 104 Occ=0.000000D+00 E= 8.518400D-01
# MO Center= 2.9D-01, -2.4D-01, -2.3D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.460725 2 C s 10 -10.546901 1 C s
# 93 -5.700100 4 Cl s 72 -3.825934 3 C s
# 35 -3.300140 2 C s 68 2.912786 3 C s
# 6 2.581048 1 C s 13 -2.479646 1 C pz
# 43 2.379525 2 C s 92 2.132617 4 Cl s
#
# Vector 105 Occ=0.000000D+00 E= 8.582890D-01
# MO Center= -3.4D-02, 1.3D-01, 2.8D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.521864 3 C s 39 -7.795479 2 C s
# 14 4.349103 1 C s 45 -3.754495 2 C py
# 43 -3.638003 2 C s 64 -3.375783 3 C s
# 167 -2.979237 6 O s 41 -2.932086 2 C py
# 71 -2.402809 3 C pz 42 -2.134428 2 C pz
#
# Vector 106 Occ=0.000000D+00 E= 9.029420D-01
# MO Center= 1.2D-01, -6.8D-01, -2.9D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.291936 1 C s 43 -6.460354 2 C s
# 72 5.752881 3 C s 39 -4.924642 2 C s
# 14 4.244494 1 C s 42 3.762969 2 C pz
# 45 -3.193666 2 C py 6 -3.121727 1 C s
# 68 -3.102850 3 C s 167 -3.088881 6 O s
#
# Vector 107 Occ=0.000000D+00 E= 9.197043D-01
# MO Center= -1.2D-01, -4.7D-01, 4.0D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.920830 2 C s 68 -5.665491 3 C s
# 10 -5.306282 1 C s 138 -5.035761 5 O s
# 45 4.179655 2 C py 43 4.032211 2 C s
# 93 3.804748 4 Cl s 134 2.775384 5 O s
# 109 -2.607653 4 Cl s 41 2.587335 2 C py
#
# Vector 108 Occ=0.000000D+00 E= 9.352830D-01
# MO Center= 3.1D-01, -5.0D-01, -3.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.592738 2 C s 72 -5.023763 3 C s
# 14 -4.205672 1 C s 40 -2.465740 2 C px
# 167 2.474407 6 O s 134 -2.414048 5 O s
# 93 2.399882 4 Cl s 11 2.088417 1 C px
# 13 1.740031 1 C pz 71 1.707885 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.875615D-01
# MO Center= -1.9D-01, -8.7D-01, -6.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.237280 2 C s 72 5.647227 3 C s
# 109 -4.484260 4 Cl s 10 -3.272151 1 C s
# 42 -3.275952 2 C pz 138 -3.171200 5 O s
# 13 -2.807064 1 C pz 41 2.644731 2 C py
# 45 2.455542 2 C py 35 -2.328394 2 C s
#
# Vector 110 Occ=0.000000D+00 E= 1.002319D+00
# MO Center= 2.9D-01, -5.0D-01, -1.8D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.354902 3 C s 10 5.195754 1 C s
# 68 -3.942181 3 C s 43 -3.811401 2 C s
# 12 -3.616499 1 C py 134 -3.388991 5 O s
# 14 3.185393 1 C s 167 -2.881591 6 O s
# 69 2.618303 3 C px 41 2.238215 2 C py
#
# Vector 111 Occ=0.000000D+00 E= 1.026585D+00
# MO Center= -1.9D-01, -5.0D-01, -5.1D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.659769 2 C s 138 -6.166523 5 O s
# 14 -3.289284 1 C s 40 -3.080072 2 C px
# 167 -3.044696 6 O s 45 2.742968 2 C py
# 109 -2.637198 4 Cl s 72 2.499115 3 C s
# 46 -2.420723 2 C pz 71 -2.121984 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.039778D+00
# MO Center= -4.1D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.706515 2 C s 14 -8.882500 1 C s
# 39 4.862922 2 C s 10 -4.734472 1 C s
# 93 -3.875672 4 Cl s 46 -3.746909 2 C pz
# 163 2.936765 6 O s 134 -2.856079 5 O s
# 40 -2.517059 2 C px 135 -2.378216 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.076769D+00
# MO Center= 3.2D-01, -4.7D-01, -1.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.063276 2 C s 43 5.043829 2 C s
# 68 -3.692271 3 C s 138 -3.022101 5 O s
# 41 2.858063 2 C py 42 -2.717678 2 C pz
# 93 2.384403 4 Cl s 11 2.364179 1 C px
# 10 -2.285697 1 C s 12 -2.218524 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088028D+00
# MO Center= -1.0D-02, -8.1D-01, -4.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.463233 2 C s 10 4.294512 1 C s
# 163 3.515462 6 O s 138 -3.313747 5 O s
# 68 -3.279471 3 C s 72 -3.220177 3 C s
# 45 -2.918066 2 C py 206 -2.891732 9 H s
# 167 -2.374565 6 O s 93 2.153661 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.100195D+00
# MO Center= 4.9D-02, -8.0D-01, -6.4D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.122182 2 C s 14 -18.919593 1 C s
# 10 -7.236299 1 C s 138 -7.230801 5 O s
# 167 6.699182 6 O s 39 6.207266 2 C s
# 72 -6.090500 3 C s 45 5.664962 2 C py
# 68 -4.575427 3 C s 134 3.472937 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103153D+00
# MO Center= 2.8D-01, -7.1D-01, -3.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.146728 1 C s 43 -8.011298 2 C s
# 10 3.829529 1 C s 134 3.041128 5 O s
# 46 2.820353 2 C pz 11 -1.991684 1 C px
# 45 -1.884134 2 C py 93 1.747392 4 Cl s
# 71 -1.601016 3 C pz 196 -1.534197 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117468D+00
# MO Center= -6.0D-01, -8.1D-01, 9.9D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.570922 2 C s 14 -7.395834 1 C s
# 138 -7.331966 5 O s 10 -3.446083 1 C s
# 45 3.454333 2 C py 39 3.095051 2 C s
# 109 -2.334157 4 Cl s 134 2.079625 5 O s
# 15 2.002813 1 C px 135 -1.862974 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122278D+00
# MO Center= 7.5D-02, -9.0D-01, -6.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.860498 2 C s 10 -6.772095 1 C s
# 68 -5.145924 3 C s 43 4.772372 2 C s
# 14 -2.777708 1 C s 134 -2.546624 5 O s
# 42 -2.155819 2 C pz 163 2.109302 6 O s
# 64 2.018701 3 C s 11 1.856172 1 C px
#
# Vector 119 Occ=0.000000D+00 E= 1.150179D+00
# MO Center= 2.7D-01, -8.4D-01, -8.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -9.996253 2 C s 14 9.534429 1 C s
# 163 7.886838 6 O s 10 -6.647927 1 C s
# 167 -4.207243 6 O s 138 2.989557 5 O s
# 46 2.740969 2 C pz 11 2.640090 1 C px
# 39 2.191400 2 C s 159 -1.995366 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.156191D+00
# MO Center= -2.0D-01, -6.3D-01, 4.2D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.286321 2 C s 39 3.505894 2 C s
# 41 -3.344091 2 C py 68 3.077266 3 C s
# 138 -2.447039 5 O s 10 -2.314547 1 C s
# 205 -2.010396 9 H s 71 -1.974245 3 C pz
# 163 -1.811607 6 O s 70 -1.674308 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177394D+00
# MO Center= -1.5D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.234601 2 C s 72 -9.460333 3 C s
# 10 -8.424259 1 C s 39 6.855208 2 C s
# 14 -5.513818 1 C s 68 -4.997644 3 C s
# 44 3.929693 2 C px 167 3.695375 6 O s
# 134 -3.476677 5 O s 46 3.456718 2 C pz
#
# Vector 122 Occ=0.000000D+00 E= 1.190330D+00
# MO Center= -1.4D-01, -6.0D-01, -3.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.419184 2 C s 163 -6.104861 6 O s
# 72 -5.072730 3 C s 45 4.500255 2 C py
# 14 -3.598882 1 C s 134 -3.143869 5 O s
# 15 2.916702 1 C px 167 2.878715 6 O s
# 68 -2.830937 3 C s 41 2.800132 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.213357D+00
# MO Center= 2.3D-01, -5.0D-01, 1.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.235272 1 C s 10 5.030945 1 C s
# 72 4.917682 3 C s 138 -4.680510 5 O s
# 134 4.560858 5 O s 43 -4.327282 2 C s
# 39 -4.153352 2 C s 68 3.582176 3 C s
# 167 -2.592349 6 O s 235 2.421156 12 H s
#
# Vector 124 Occ=0.000000D+00 E= 1.220886D+00
# MO Center= 3.8D-01, -5.3D-01, -4.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.521507 3 C s 72 8.030740 3 C s
# 43 -5.268596 2 C s 134 -4.834491 5 O s
# 40 -4.482385 2 C px 10 3.987072 1 C s
# 71 -3.055978 3 C pz 12 -2.929578 1 C py
# 64 -2.628231 3 C s 82 -2.327418 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.226805D+00
# MO Center= 1.9D-01, -4.1D-01, 3.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.134283 1 C s 39 -5.682965 2 C s
# 40 3.412662 2 C px 68 2.790242 3 C s
# 70 2.626928 3 C py 93 -2.565526 4 Cl s
# 6 -2.539970 1 C s 41 -2.452366 2 C py
# 11 -2.376661 1 C px 14 2.226453 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.264004D+00
# MO Center= 5.2D-02, -5.9D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.514911 3 C s 43 6.971653 2 C s
# 68 -6.417349 3 C s 134 -3.475030 5 O s
# 42 3.019374 2 C pz 11 -2.632025 1 C px
# 109 2.105065 4 Cl s 225 1.821692 11 H s
# 14 -1.666954 1 C s 64 1.590326 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272709D+00
# MO Center= 3.3D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.372929 2 C s 39 4.510665 2 C s
# 138 -3.448565 5 O s 134 -3.336400 5 O s
# 40 -2.965052 2 C px 10 2.880203 1 C s
# 68 -2.770796 3 C s 14 -2.551192 1 C s
# 93 -2.167598 4 Cl s 64 1.953610 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.309253D+00
# MO Center= 2.7D-01, -3.3D-01, -3.1D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.390474 1 C s 43 -3.869165 2 C s
# 35 -2.364243 2 C s 72 2.251732 3 C s
# 46 2.189492 2 C pz 70 -2.122330 3 C py
# 58 -2.051455 2 C dzz 42 -1.868966 2 C pz
# 13 1.714997 1 C pz 68 1.644741 3 C s
#
# Vector 129 Occ=0.000000D+00 E= 1.316068D+00
# MO Center= 3.3D-01, -4.3D-01, -2.9D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.639681 3 C s 43 8.054267 2 C s
# 10 -7.799482 1 C s 14 -5.836395 1 C s
# 64 -4.056494 3 C s 71 -3.832071 3 C pz
# 72 -3.129072 3 C s 13 -2.867982 1 C pz
# 85 -2.757639 3 C dyy 6 2.570977 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321142D+00
# MO Center= 4.0D-01, -4.2D-01, -1.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.530183 1 C s 10 6.235822 1 C s
# 72 -5.711861 3 C s 43 -4.848088 2 C s
# 39 -4.124633 2 C s 41 -3.934669 2 C py
# 70 -2.947680 3 C py 109 2.899965 4 Cl s
# 13 2.865015 1 C pz 215 2.846712 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 1.365617D+00
# MO Center= 2.6D-01, -5.0D-01, -5.0D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.468740 2 C s 68 -5.314200 3 C s
# 43 -4.979831 2 C s 134 4.283360 5 O s
# 13 4.068235 1 C pz 163 3.624713 6 O s
# 42 3.447490 2 C pz 71 3.455835 3 C pz
# 12 2.874623 1 C py 167 2.809990 6 O s
#
# Vector 132 Occ=0.000000D+00 E= 1.391405D+00
# MO Center= 1.5D-01, -4.2D-01, -2.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.180952 2 C s 10 -4.607637 1 C s
# 72 -3.688012 3 C s 163 -3.688723 6 O s
# 68 3.012152 3 C s 39 2.809458 2 C s
# 6 2.611218 1 C s 29 2.368696 1 C dzz
# 167 2.356777 6 O s 195 2.199511 8 H s
#
# Vector 133 Occ=0.000000D+00 E= 1.400955D+00
# MO Center= 1.1D-01, -5.3D-01, -1.8D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.283378 1 C s 68 4.766484 3 C s
# 134 -4.168129 5 O s 6 -4.033923 1 C s
# 163 3.189390 6 O s 45 -2.906414 2 C py
# 27 -2.875189 1 C dyy 29 -2.758908 1 C dzz
# 14 2.640521 1 C s 43 -2.499541 2 C s
#
# Vector 134 Occ=0.000000D+00 E= 1.412071D+00
# MO Center= 2.3D-02, -8.1D-01, -4.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.151025 1 C s 39 -5.456011 2 C s
# 68 5.265538 3 C s 43 -5.032410 2 C s
# 14 3.176997 1 C s 163 -3.084962 6 O s
# 235 3.015515 12 H s 167 -2.962101 6 O s
# 245 2.974360 13 H s 41 -2.658378 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425546D+00
# MO Center= 1.1D-01, -8.5D-01, -4.4D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.286166 1 C s 14 9.056445 1 C s
# 72 -5.422451 3 C s 43 -4.232717 2 C s
# 68 3.196867 3 C s 167 -3.161742 6 O s
# 134 -3.116606 5 O s 6 -3.042126 1 C s
# 109 2.854619 4 Cl s 40 -2.548314 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457047D+00
# MO Center= 2.4D-01, -7.2D-01, 2.0D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.449873 3 C s 10 -4.026996 1 C s
# 194 -3.103965 8 H s 42 -2.991551 2 C pz
# 138 -2.719850 5 O s 163 -2.503865 6 O s
# 43 -2.346162 2 C s 12 2.220877 1 C py
# 27 2.139874 1 C dyy 14 2.128312 1 C s
#
# Vector 137 Occ=0.000000D+00 E= 1.463642D+00
# MO Center= 3.3D-01, -7.1D-01, 3.0D-03, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.852517 2 C s 10 4.337213 1 C s
# 68 -3.937513 3 C s 205 -3.447544 9 H s
# 11 -2.554825 1 C px 72 -2.507953 3 C s
# 206 -2.466427 9 H s 45 -2.346531 2 C py
# 194 -2.262693 8 H s 195 -2.196002 8 H s
#
# Vector 138 Occ=0.000000D+00 E= 1.469709D+00
# MO Center= -2.4D-01, -4.7D-01, 3.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.676898 3 C s 42 3.840292 2 C pz
# 235 3.600732 12 H s 39 -3.564316 2 C s
# 64 -3.249748 3 C s 138 -3.187525 5 O s
# 134 -2.935692 5 O s 82 -2.733666 3 C dxx
# 6 2.683294 1 C s 27 2.380169 1 C dyy
#
# Vector 139 Occ=0.000000D+00 E= 1.483887D+00
# MO Center= 2.8D-01, -3.4D-01, -3.7D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.963913 1 C s 72 -5.176689 3 C s
# 39 -4.912640 2 C s 11 3.309637 1 C px
# 46 2.928164 2 C pz 35 2.826008 2 C s
# 41 -2.644774 2 C py 58 2.571422 2 C dzz
# 184 -2.524495 7 H s 93 2.457099 4 Cl s
#
# Vector 140 Occ=0.000000D+00 E= 1.525393D+00
# MO Center= 8.5D-01, -1.5D-01, 4.5D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.831416 3 C s 14 4.993817 1 C s
# 39 -3.605738 2 C s 85 -3.553620 3 C dyy
# 87 -3.303443 3 C dzz 64 -3.018375 3 C s
# 215 -2.798014 10 H s 185 -2.586662 7 H s
# 10 2.435673 1 C s 82 -2.406492 3 C dxx
#
# Vector 141 Occ=0.000000D+00 E= 1.545075D+00
# MO Center= 2.9D-01, -4.2D-01, -2.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.137601 3 C s 39 -4.286705 2 C s
# 64 3.849712 3 C s 184 -3.387996 7 H s
# 24 3.342472 1 C dxx 14 -3.205993 1 C s
# 82 3.077357 3 C dxx 68 -2.891335 3 C s
# 6 2.381948 1 C s 214 -2.252811 10 H s
#
# Vector 142 Occ=0.000000D+00 E= 1.570570D+00
# MO Center= 4.8D-01, -6.3D-01, 2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.142088 3 C s 14 -6.947280 1 C s
# 39 5.280237 2 C s 45 -3.975409 2 C py
# 41 -3.911526 2 C py 205 -3.922483 9 H s
# 204 -2.988246 9 H s 109 -2.930045 4 Cl s
# 215 -2.759483 10 H s 214 -2.628598 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593398D+00
# MO Center= 1.6D-01, -5.9D-01, 8.8D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.414537 2 C s 10 7.554241 1 C s
# 14 7.484979 1 C s 72 -5.264213 3 C s
# 58 -4.150436 2 C dzz 35 -3.598445 2 C s
# 167 -3.218569 6 O s 53 -3.192634 2 C dxx
# 205 -2.906585 9 H s 195 -2.887278 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609370D+00
# MO Center= 1.2D-01, -5.7D-01, 9.5D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.074778 3 C s 10 9.180926 1 C s
# 43 -7.252845 2 C s 167 -4.723998 6 O s
# 138 -4.528224 5 O s 6 -4.348527 1 C s
# 24 -3.568343 1 C dxx 27 -2.710049 1 C dyy
# 109 -2.693854 4 Cl s 29 -2.678097 1 C dzz
#
# Vector 145 Occ=0.000000D+00 E= 1.618777D+00
# MO Center= 2.7D-02, -3.2D-01, 1.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.182023 2 C s 68 -9.849336 3 C s
# 43 -6.849698 2 C s 72 6.465268 3 C s
# 35 -5.684111 2 C s 56 -4.678027 2 C dyy
# 53 -4.179807 2 C dxx 41 3.720756 2 C py
# 64 3.495566 3 C s 82 3.145161 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640586D+00
# MO Center= 2.4D-01, -6.3D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.879889 2 C s 10 -16.388356 1 C s
# 35 -7.396060 2 C s 56 -6.331635 2 C dyy
# 6 5.631219 1 C s 14 5.222788 1 C s
# 58 -5.065234 2 C dzz 68 -4.634355 3 C s
# 27 4.530528 1 C dyy 53 -4.144216 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.694131D+00
# MO Center= -6.8D-02, -4.8D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.821094 1 C s 39 -8.163336 2 C s
# 204 -3.496210 9 H s 43 3.400350 2 C s
# 35 3.277149 2 C s 57 -3.230256 2 C dyz
# 56 3.089174 2 C dyy 41 -3.064873 2 C py
# 24 -2.627509 1 C dxx 42 2.513944 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.799601D+00
# MO Center= 6.0D-02, 1.6D+00, 7.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.651137 4 Cl s 72 9.378102 3 C s
# 109 -7.295675 4 Cl s 43 -6.217112 2 C s
# 122 -5.142338 4 Cl dyy 119 -5.025533 4 Cl dxx
# 124 -5.019354 4 Cl dzz 68 -4.898503 3 C s
# 10 3.542779 1 C s 64 2.733433 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860602D+00
# MO Center= -4.8D-01, -7.3D-01, -6.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.129925 2 C s 14 -6.112906 1 C s
# 39 5.321241 2 C s 68 -3.680976 3 C s
# 72 -3.061545 3 C s 41 2.730880 2 C py
# 93 2.044007 4 Cl s 45 1.860588 2 C py
# 10 -1.753641 1 C s 57 1.571180 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.916198D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.013707 1 C s 39 -2.207051 2 C s
# 72 -2.189241 3 C s 10 2.102211 1 C s
# 134 -1.640677 5 O s 6 -1.597571 1 C s
# 27 -1.562258 1 C dyy 194 1.557000 8 H s
# 55 -1.159852 2 C dxz 57 1.143917 2 C dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.006516D+00
# MO Center= -1.9D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.484051 3 C s 43 4.291266 2 C s
# 42 -2.130411 2 C pz 46 1.572491 2 C pz
# 54 -1.380627 2 C dxy 14 1.311852 1 C s
# 224 -1.161477 11 H s 74 0.980092 3 C py
# 27 0.928957 1 C dyy 39 -0.912100 2 C s
#
# Vector 152 Occ=0.000000D+00 E= 2.042367D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.718960 2 C s 10 3.925022 1 C s
# 68 -3.859733 3 C s 72 -3.711280 3 C s
# 55 2.534548 2 C dxz 24 -2.066158 1 C dxx
# 14 -2.049926 1 C s 25 -1.559722 1 C dxy
# 109 1.516937 4 Cl s 93 -1.458911 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.121263D+00
# MO Center= -8.2D-01, -7.6D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.040505 1 C s 72 3.521411 3 C s
# 39 -2.803954 2 C s 134 -2.769188 5 O s
# 54 -2.371247 2 C dxy 35 2.144690 2 C s
# 204 -1.958422 9 H s 43 1.822764 2 C s
# 135 -1.646430 5 O px 41 -1.624974 2 C py
#
# Vector 154 Occ=0.000000D+00 E= 2.178017D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.268947 6 O s 14 -1.958764 1 C s
# 26 -1.887117 1 C dxz 138 1.860063 5 O s
# 68 -1.599259 3 C s 167 1.571670 6 O s
# 55 -1.545583 2 C dxz 165 1.373766 6 O py
# 234 1.251555 12 H s 10 -1.214672 1 C s
#
# Vector 155 Occ=0.000000D+00 E= 2.232635D+00
# MO Center= 1.9D-01, -1.1D+00, -1.5D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.277860 6 O s 43 -4.679811 2 C s
# 10 -4.435349 1 C s 12 2.312548 1 C py
# 14 2.287423 1 C s 28 -2.201945 1 C dyz
# 134 1.984832 5 O s 165 1.834920 6 O py
# 166 1.833811 6 O pz 164 1.731571 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274484D+00
# MO Center= -5.8D-01, -2.2D-01, -4.5D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.173800 2 C s 39 4.661074 2 C s
# 134 -4.214907 5 O s 138 -3.679344 5 O s
# 40 -3.641488 2 C px 135 -3.041927 5 O px
# 109 -2.823521 4 Cl s 163 -2.676846 6 O s
# 68 2.556169 3 C s 234 -2.177125 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322435D+00
# MO Center= -1.2D-02, 1.3D+00, 5.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.564737 2 C s 163 2.506121 6 O s
# 244 -2.323809 13 H s 103 -1.914975 4 Cl px
# 100 1.696295 4 Cl px 134 -1.692369 5 O s
# 72 -1.539131 3 C s 14 -1.346571 1 C s
# 164 -1.278576 6 O px 106 1.259284 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329237D+00
# MO Center= -2.2D-03, -8.4D-01, -1.2D+00, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.397088 6 O s 244 -7.067120 13 H s
# 164 -4.049466 6 O px 250 -2.908722 13 H px
# 72 2.699499 3 C s 134 -2.603541 5 O s
# 167 -2.225597 6 O s 245 1.954700 13 H s
# 45 -1.642504 2 C py 10 1.576333 1 C s
#
# Vector 159 Occ=0.000000D+00 E= 2.368068D+00
# MO Center= -7.5D-01, 5.4D-03, 1.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.442085 2 C s 234 6.253338 12 H s
# 134 -5.801599 5 O s 72 -5.420861 3 C s
# 14 -3.877689 1 C s 136 -3.644679 5 O py
# 241 -2.429766 12 H py 39 -2.349322 2 C s
# 244 1.572562 13 H s 35 1.525876 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.375684D+00
# MO Center= -3.1D-02, 1.3D+00, 5.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.044446 2 C s 39 3.982193 2 C s
# 134 -3.379210 5 O s 14 2.410739 1 C s
# 244 1.974156 13 H s 105 1.893802 4 Cl pz
# 163 -1.630070 6 O s 102 -1.601700 4 Cl pz
# 72 1.545944 3 C s 41 1.291405 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424500D+00
# MO Center= 6.6D-02, 1.7D+00, 9.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.808159 2 C s 39 4.990873 2 C s
# 14 -3.451644 1 C s 68 -2.848388 3 C s
# 10 -2.668678 1 C s 134 -1.914501 5 O s
# 115 1.830648 4 Cl dxz 121 -1.351840 4 Cl dxz
# 72 -1.233291 3 C s 45 1.186893 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.447717D+00
# MO Center= -1.6D-01, 1.2D+00, 7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.148520 2 C s 134 4.480097 5 O s
# 68 -3.694762 3 C s 234 -3.646117 12 H s
# 136 2.148047 5 O py 35 -1.954335 2 C s
# 10 -1.745080 1 C s 71 1.595232 3 C pz
# 53 -1.449526 2 C dxx 45 1.436813 2 C py
#
# Vector 163 Occ=0.000000D+00 E= 2.459582D+00
# MO Center= -6.8D-02, 9.3D-01, 6.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.302483 2 C s 10 -3.161079 1 C s
# 138 -2.726709 5 O s 35 -2.698909 2 C s
# 56 -2.349295 2 C dyy 68 -2.305429 3 C s
# 72 2.004891 3 C s 58 -1.922610 2 C dzz
# 234 -1.867450 12 H s 104 1.840264 4 Cl py
#
# Vector 164 Occ=0.000000D+00 E= 2.530408D+00
# MO Center= 8.8D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.780262 2 C s 14 -2.803232 1 C s
# 138 -1.542873 5 O s 114 -1.413944 4 Cl dxy
# 45 1.306233 2 C py 120 1.243017 4 Cl dxy
# 40 -1.221581 2 C px 215 -1.200317 10 H s
# 73 1.134065 3 C px 39 1.111666 2 C s
#
# Vector 165 Occ=0.000000D+00 E= 2.606217D+00
# MO Center= 8.4D-02, 1.4D+00, 8.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.970222 2 C s 138 -2.200608 5 O s
# 10 -2.033478 1 C s 35 -1.943251 2 C s
# 68 -1.865091 3 C s 41 1.846521 2 C py
# 163 1.842630 6 O s 72 1.625690 3 C s
# 56 -1.581945 2 C dyy 123 -1.524268 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638818D+00
# MO Center= 1.5D-01, -7.6D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.970282 1 C s 43 -3.926492 2 C s
# 10 3.174674 1 C s 93 2.278684 4 Cl s
# 167 -2.253997 6 O s 184 2.074694 7 H s
# 163 1.607247 6 O s 11 -1.595632 1 C px
# 194 -1.460141 8 H s 45 -1.442038 2 C py
#
# Vector 167 Occ=0.000000D+00 E= 2.689738D+00
# MO Center= -1.9D-01, 7.9D-01, 5.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.364561 4 Cl s 43 -5.206095 2 C s
# 68 -4.649321 3 C s 14 2.939617 1 C s
# 39 2.592268 2 C s 138 2.461260 5 O s
# 134 -1.863177 5 O s 119 -1.752445 4 Cl dxx
# 124 -1.741892 4 Cl dzz 92 -1.568155 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.713271D+00
# MO Center= -6.0D-01, -2.0D-01, -4.4D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.028785 2 C s 72 -9.112623 3 C s
# 14 -8.481232 1 C s 39 -5.169614 2 C s
# 45 3.332529 2 C py 134 2.112087 5 O s
# 138 -2.075513 5 O s 93 1.841082 4 Cl s
# 15 1.650466 1 C px 68 -1.651058 3 C s
#
# Vector 169 Occ=0.000000D+00 E= 2.773213D+00
# MO Center= 5.0D-01, -4.0D-01, 6.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.256453 3 C s 214 3.166690 10 H s
# 204 -2.943463 9 H s 68 -2.762605 3 C s
# 109 -2.009681 4 Cl s 138 -2.015741 5 O s
# 43 -1.941201 2 C s 163 -1.672446 6 O s
# 41 -1.655796 2 C py 184 1.565069 7 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.807756D+00
# MO Center= 2.3D-01, -1.6D-02, 5.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.631288 11 H s 14 -2.729365 1 C s
# 69 2.475547 3 C px 194 -2.127630 8 H s
# 214 -2.016378 10 H s 71 -1.658218 3 C pz
# 163 -1.331980 6 O s 134 -1.251235 5 O s
# 39 1.231357 2 C s 244 -1.160502 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847366D+00
# MO Center= 8.3D-01, -6.5D-01, -5.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.538572 1 C s 184 3.911077 7 H s
# 68 2.924877 3 C s 43 -2.479324 2 C s
# 11 -2.172125 1 C px 41 -2.098944 2 C py
# 10 -1.798668 1 C s 204 -1.389704 9 H s
# 39 -1.362365 2 C s 183 -1.206448 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.920706D+00
# MO Center= 1.1D-01, -2.8D-01, -3.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.266273 2 C s 194 -2.595670 8 H s
# 72 -2.493789 3 C s 224 -2.433535 11 H s
# 35 -2.062229 2 C s 14 -1.815661 1 C s
# 184 1.781845 7 H s 244 -1.689380 13 H s
# 12 1.606006 1 C py 134 -1.571787 5 O s
#
# Vector 173 Occ=0.000000D+00 E= 3.012064D+00
# MO Center= 2.7D-01, -9.5D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.738446 9 H s 41 3.662563 2 C py
# 14 2.344111 1 C s 134 -2.002789 5 O s
# 214 1.666953 10 H s 56 -1.418429 2 C dyy
# 203 -1.209951 9 H s 57 1.085633 2 C dyz
# 35 -1.053949 2 C s 211 1.038574 9 H py
#
# Vector 174 Occ=0.000000D+00 E= 3.043902D+00
# MO Center= 4.5D-01, -2.8D-01, 1.2D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.897026 2 C s 14 -3.201279 1 C s
# 194 -3.184327 8 H s 10 3.033104 1 C s
# 68 -2.963377 3 C s 72 -2.701409 3 C s
# 214 2.427053 10 H s 184 -2.166013 7 H s
# 163 -2.140803 6 O s 167 2.078270 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.133706D+00
# MO Center= 2.0D-01, -7.8D-01, 1.3D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.591200 1 C s 204 -2.964405 9 H s
# 224 -2.920673 11 H s 167 -2.691824 6 O s
# 41 -2.456120 2 C py 14 2.383994 1 C s
# 72 -2.294230 3 C s 68 2.237184 3 C s
# 138 -2.014268 5 O s 43 1.919447 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190670D+00
# MO Center= 1.2D-01, -2.9D-01, 7.3D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.474888 5 O s 214 -2.480356 10 H s
# 43 2.080498 2 C s 138 -1.992078 5 O s
# 69 1.685673 3 C px 224 1.550305 11 H s
# 151 -1.286350 5 O dyy 153 -1.142224 5 O dzz
# 73 -1.029429 3 C px 148 -1.005644 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201845D+00
# MO Center= 4.5D-01, -7.9D-01, -7.8D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.702378 2 C s 14 5.598728 1 C s
# 163 5.435938 6 O s 39 3.841968 2 C s
# 167 -3.164819 6 O s 68 -2.864324 3 C s
# 10 -2.138960 1 C s 177 -1.702130 6 O dxx
# 194 -1.668414 8 H s 138 1.572292 5 O s
#
# Vector 178 Occ=0.000000D+00 E= 3.274808D+00
# MO Center= 3.8D-01, -7.2D-01, -7.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.240810 2 C s 163 -4.988429 6 O s
# 14 -4.458429 1 C s 72 -3.475807 3 C s
# 167 3.106349 6 O s 214 -1.631551 10 H s
# 204 -1.569500 9 H s 177 1.404239 6 O dxx
# 244 1.373542 13 H s 180 1.194355 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.302283D+00
# MO Center= -5.4D-01, -5.3D-01, -7.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.912029 5 O s 43 5.233518 2 C s
# 138 -5.197024 5 O s 14 -2.290334 1 C s
# 151 -2.125321 5 O dyy 153 -2.047761 5 O dzz
# 163 2.021487 6 O s 148 -1.972680 5 O dxx
# 10 -1.949706 1 C s 184 1.925052 7 H s
#
# Vector 180 Occ=0.000000D+00 E= 3.351020D+00
# MO Center= 4.3D-01, 2.5D-02, 5.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.483954 3 C py 42 2.455926 2 C pz
# 134 -2.149202 5 O s 10 2.101191 1 C s
# 66 1.674636 3 C py 41 1.611686 2 C py
# 104 1.585998 4 Cl py 39 1.531187 2 C s
# 86 -1.495390 3 C dyz 163 -1.458192 6 O s
#
# Vector 181 Occ=0.000000D+00 E= 3.368712D+00
# MO Center= 4.1D-01, -2.5D-01, 3.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.662479 6 O s 68 -3.644617 3 C s
# 72 -3.071560 3 C s 10 -2.876782 1 C s
# 214 -2.667645 10 H s 64 2.239026 3 C s
# 194 2.060201 8 H s 224 -2.061852 11 H s
# 82 2.028576 3 C dxx 14 1.923478 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.407579D+00
# MO Center= 4.0D-01, -4.5D-01, -1.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.655267 1 C s 43 -3.126677 2 C s
# 13 2.821716 1 C pz 163 2.657605 6 O s
# 39 -2.417114 2 C s 68 -2.424648 3 C s
# 14 2.291991 1 C s 64 2.145062 3 C s
# 42 2.091792 2 C pz 72 1.822695 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.458097D+00
# MO Center= 4.0D-01, -3.7D-01, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.714936 2 C s 163 -4.870125 6 O s
# 14 -3.760220 1 C s 72 -1.947640 3 C s
# 184 1.599119 7 H s 138 -1.587345 5 O s
# 28 1.316650 1 C dyz 45 1.208490 2 C py
# 39 -1.179237 2 C s 167 1.182331 6 O s
#
# Vector 184 Occ=0.000000D+00 E= 3.484581D+00
# MO Center= 1.4D-01, -5.5D-01, 3.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.230531 5 O s 43 -3.049418 2 C s
# 40 2.567431 2 C px 163 2.552330 6 O s
# 14 2.273655 1 C s 39 -1.872428 2 C s
# 135 1.758697 5 O px 36 1.711083 2 C px
# 214 1.708992 10 H s 72 1.536369 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.498921D+00
# MO Center= 3.0D-01, -3.1D-01, 5.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.894020 5 O s 138 -1.503965 5 O s
# 39 -1.342305 2 C s 41 1.339889 2 C py
# 163 -1.308004 6 O s 72 1.228684 3 C s
# 184 1.185583 7 H s 204 1.185519 9 H s
# 135 1.150047 5 O px 86 1.117678 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509114D+00
# MO Center= 4.5D-01, -3.4D-01, 1.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.825376 3 C s 43 3.785043 2 C s
# 68 2.612071 3 C s 224 -2.599805 11 H s
# 42 -2.052995 2 C pz 65 -1.671136 3 C px
# 25 -1.532722 1 C dxy 10 -1.500030 1 C s
# 11 1.459700 1 C px 69 -1.341282 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.531435D+00
# MO Center= 3.6D-01, -3.0D-01, 4.7D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.478054 1 C s 134 2.431992 5 O s
# 204 2.434616 9 H s 72 -2.351329 3 C s
# 214 2.245385 10 H s 35 -1.967902 2 C s
# 138 -1.797365 5 O s 83 1.628242 3 C dxy
# 64 -1.561407 3 C s 69 -1.461292 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563995D+00
# MO Center= 4.1D-01, -5.6D-01, -2.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.148579 1 C s 163 3.025348 6 O s
# 39 -2.916759 2 C s 43 -2.443301 2 C s
# 194 2.284910 8 H s 13 2.130719 1 C pz
# 68 2.128402 3 C s 224 2.004333 11 H s
# 71 -1.960200 3 C pz 184 -1.912412 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597580D+00
# MO Center= 4.9D-01, -4.0D-01, -1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.313282 3 C s 194 2.706620 8 H s
# 12 -2.114157 1 C py 39 2.020861 2 C s
# 8 -1.825967 1 C py 41 1.769164 2 C py
# 68 -1.598290 3 C s 109 -1.506888 4 Cl s
# 71 1.428639 3 C pz 14 -1.418176 1 C s
#
# Vector 190 Occ=0.000000D+00 E= 3.627701D+00
# MO Center= 3.5D-01, -5.1D-01, -1.6D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.142869 2 C s 10 -3.725185 1 C s
# 55 -2.244862 2 C dxz 42 -1.905149 2 C pz
# 163 1.792106 6 O s 35 -1.761043 2 C s
# 41 1.596016 2 C py 28 -1.574346 1 C dyz
# 204 1.453710 9 H s 83 -1.373174 3 C dxy
#
# Vector 191 Occ=0.000000D+00 E= 3.642999D+00
# MO Center= 2.8D-01, -6.8D-01, -3.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.749054 2 C s 10 6.478159 1 C s
# 43 -4.672148 2 C s 14 3.603474 1 C s
# 6 -3.413159 1 C s 68 3.195081 3 C s
# 167 -2.779374 6 O s 194 2.759577 8 H s
# 57 -2.697647 2 C dyz 41 -2.472917 2 C py
#
# Vector 192 Occ=0.000000D+00 E= 3.670477D+00
# MO Center= 3.2D-01, -7.3D-01, -6.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.207072 1 C s 55 -2.164326 2 C dxz
# 7 1.666739 1 C px 40 1.661314 2 C px
# 72 -1.646901 3 C s 13 -1.543099 1 C pz
# 29 -1.449593 1 C dzz 42 -1.444979 2 C pz
# 38 -1.191812 2 C pz 37 1.029550 2 C py
#
# Vector 193 Occ=0.000000D+00 E= 3.675697D+00
# MO Center= 1.2D-01, -7.4D-01, -7.4D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.333094 5 O s 43 2.191366 2 C s
# 54 -1.873044 2 C dxy 163 -1.739444 6 O s
# 184 1.716106 7 H s 58 1.696453 2 C dzz
# 24 -1.543079 1 C dxx 26 1.502342 1 C dxz
# 68 -1.332302 3 C s 28 1.195334 1 C dyz
#
# Vector 194 Occ=0.000000D+00 E= 3.685922D+00
# MO Center= 5.1D-01, -3.9D-01, 1.8D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.968362 3 C s 14 2.024293 1 C s
# 57 -1.567852 2 C dyz 72 -1.459889 3 C s
# 224 -1.426004 11 H s 25 1.300205 1 C dxy
# 163 1.263663 6 O s 71 -1.254623 3 C pz
# 10 -1.151421 1 C s 184 1.156020 7 H s
#
# Vector 195 Occ=0.000000D+00 E= 3.710850D+00
# MO Center= 1.8D-01, -6.1D-01, 7.9D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.219613 10 H s 57 2.160510 2 C dyz
# 43 1.970833 2 C s 194 1.792188 8 H s
# 84 -1.666510 3 C dxz 54 -1.587689 2 C dxy
# 224 -1.508394 11 H s 65 -1.437736 3 C px
# 14 -1.371612 1 C s 82 -1.278789 3 C dxx
#
# Vector 196 Occ=0.000000D+00 E= 3.738951D+00
# MO Center= 1.4D-01, -5.4D-01, -4.5D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.707977 9 H s 56 -3.669856 2 C dyy
# 39 3.626523 2 C s 134 -3.642537 5 O s
# 184 2.639099 7 H s 35 -2.448560 2 C s
# 24 -1.983471 1 C dxx 43 1.819892 2 C s
# 40 -1.742075 2 C px 7 -1.542768 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.820121D+00
# MO Center= -1.1D-01, -3.6D-01, -3.3D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.801372 2 C s 58 -1.870876 2 C dzz
# 214 1.391913 10 H s 25 1.383621 1 C dxy
# 35 -1.321241 2 C s 83 1.322353 3 C dxy
# 65 -1.293632 3 C px 40 -1.260716 2 C px
# 224 -1.191451 11 H s 69 -1.185388 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.860738D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.061351 2 C s 14 4.035852 1 C s
# 39 -2.744765 2 C s 10 2.429166 1 C s
# 72 -1.547801 3 C s 109 1.238308 4 Cl s
# 17 1.173831 1 C pz 248 0.901045 13 H py
# 42 0.876171 2 C pz 194 -0.744400 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.883585D+00
# MO Center= -2.0D-01, -3.4D-01, 1.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.180138 3 C s 43 -1.891336 2 C s
# 72 1.883398 3 C s 14 -1.805470 1 C s
# 39 -1.583342 2 C s 54 1.378624 2 C dxy
# 64 -1.283890 3 C s 28 -1.090265 1 C dyz
# 57 1.048938 2 C dyz 204 1.013117 9 H s
#
# Vector 200 Occ=0.000000D+00 E= 3.911456D+00
# MO Center= 1.7D-01, -2.7D-01, 1.9D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.871942 2 C s 39 2.639552 2 C s
# 72 -2.324409 3 C s 68 -1.883964 3 C s
# 14 -1.667754 1 C s 134 -1.620060 5 O s
# 205 -0.967681 9 H s 58 -0.948426 2 C dzz
# 69 0.833811 3 C px 163 0.834845 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.952511D+00
# MO Center= 5.7D-01, -2.5D-01, 9.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.734281 2 C s 14 -2.325750 1 C s
# 72 -1.971790 3 C s 39 1.520929 2 C s
# 69 -1.254717 3 C px 138 -1.124627 5 O s
# 41 -1.073778 2 C py 205 -1.012925 9 H s
# 44 0.907251 2 C px 215 0.851628 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.987569D+00
# MO Center= 7.2D-01, -3.2D-01, -4.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.981092 2 C s 72 -2.369453 3 C s
# 39 0.874424 2 C s 163 0.857139 6 O s
# 45 0.813285 2 C py 195 -0.805708 8 H s
# 25 0.775254 1 C dxy 191 -0.752128 7 H py
# 188 0.747739 7 H py 13 -0.717109 1 C pz
#
# Vector 203 Occ=0.000000D+00 E= 4.028099D+00
# MO Center= 6.7D-01, -5.3D-01, -2.7D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.080867 2 C s 72 -1.737651 3 C s
# 204 -1.327697 9 H s 41 -1.248011 2 C py
# 205 -0.979191 9 H s 10 0.971750 1 C s
# 12 0.858311 1 C py 69 -0.841343 3 C px
# 163 -0.825627 6 O s 215 0.812815 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.048263D+00
# MO Center= -1.5D-01, -5.7D-01, 2.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.053720 2 C s 72 -3.315231 3 C s
# 134 -2.456050 5 O s 40 -2.108048 2 C px
# 14 -2.069021 1 C s 10 1.990063 1 C s
# 41 -1.561416 2 C py 39 -1.411058 2 C s
# 135 -1.161072 5 O px 204 -1.130358 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080136D+00
# MO Center= 1.6D-01, -7.5D-01, 3.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.900933 3 C s 43 -2.810969 2 C s
# 39 -1.964951 2 C s 10 1.866345 1 C s
# 42 1.659992 2 C pz 11 -1.423583 1 C px
# 109 -1.151344 4 Cl s 184 1.043986 7 H s
# 163 0.991087 6 O s 224 -0.971143 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.101215D+00
# MO Center= 1.6D-01, -5.3D-01, -1.3D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -1.764342 2 C s 14 1.736001 1 C s
# 39 -1.451140 2 C s 68 1.372062 3 C s
# 72 1.300424 3 C s 36 0.956915 2 C px
# 224 -0.937506 11 H s 70 -0.828740 3 C py
# 135 0.809299 5 O px 93 0.799044 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.126036D+00
# MO Center= -5.2D-02, -8.2D-01, -1.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.279940 1 C s 10 2.006785 1 C s
# 72 -1.611071 3 C s 184 1.300906 7 H s
# 12 1.140533 1 C py 194 -1.089859 8 H s
# 46 1.046965 2 C pz 68 -0.972120 3 C s
# 204 -0.937315 9 H s 24 -0.845544 1 C dxx
#
# Vector 208 Occ=0.000000D+00 E= 4.162744D+00
# MO Center= 4.9D-01, -4.1D-01, 3.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.828603 3 C s 39 -2.195768 2 C s
# 71 -1.813580 3 C pz 163 -1.669572 6 O s
# 134 1.490142 5 O s 64 -1.370973 3 C s
# 72 -1.353106 3 C s 93 -1.341483 4 Cl s
# 82 -1.139166 3 C dxx 13 -1.086355 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.194279D+00
# MO Center= 4.0D-01, -5.9D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.446841 1 C s 39 -2.815989 2 C s
# 68 2.239218 3 C s 11 -1.817339 1 C px
# 72 1.611271 3 C s 12 -1.551889 1 C py
# 163 -1.377419 6 O s 204 -1.363369 9 H s
# 35 1.335913 2 C s 6 -1.148504 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201405D+00
# MO Center= -1.7D-01, -7.7D-01, 1.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.886837 1 C s 43 -2.008768 2 C s
# 235 1.556650 12 H s 42 -1.381195 2 C pz
# 41 -1.133640 2 C py 46 1.098914 2 C pz
# 234 -1.027307 12 H s 224 1.000755 11 H s
# 136 0.975605 5 O py 212 0.924193 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.228798D+00
# MO Center= 4.6D-01, -1.7D-01, 5.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.433516 3 C s 68 2.339285 3 C s
# 10 -1.940838 1 C s 14 -1.815524 1 C s
# 39 -1.462626 2 C s 109 -1.240429 4 Cl s
# 163 1.105463 6 O s 134 1.011889 5 O s
# 204 -0.982926 9 H s 40 0.977251 2 C px
#
# Vector 212 Occ=0.000000D+00 E= 4.251408D+00
# MO Center= -1.3D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.147852 3 C s 14 2.000898 1 C s
# 163 1.900373 6 O s 245 -1.840650 13 H s
# 12 1.498031 1 C py 109 1.327091 4 Cl s
# 41 -1.206686 2 C py 235 -1.133077 12 H s
# 13 0.972813 1 C pz 177 -0.957696 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.286438D+00
# MO Center= -7.9D-01, -7.3D-01, -3.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.706148 2 C s 134 3.301796 5 O s
# 39 -2.653060 2 C s 14 -2.134133 1 C s
# 72 -1.924360 3 C s 204 -1.378022 9 H s
# 40 1.359836 2 C px 41 -1.201522 2 C py
# 235 -1.135554 12 H s 93 -1.113972 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.296940D+00
# MO Center= 1.5D-01, -1.0D-01, -6.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.512502 2 C s 39 4.450178 2 C s
# 41 3.062551 2 C py 35 -2.265594 2 C s
# 72 -2.104568 3 C s 14 -2.081926 1 C s
# 204 1.780137 9 H s 45 1.746451 2 C py
# 68 -1.707079 3 C s 56 -1.639903 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.343966D+00
# MO Center= 1.1D-01, -1.0D+00, -3.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.063393 3 C s 14 -2.298380 1 C s
# 68 1.563569 3 C s 184 1.455884 7 H s
# 42 -1.279365 2 C pz 39 1.133035 2 C s
# 38 1.051474 2 C pz 11 -1.021020 1 C px
# 235 -0.995848 12 H s 109 -0.989105 4 Cl s
#
# Vector 216 Occ=0.000000D+00 E= 4.575621D+00
# MO Center= 1.1D-01, 1.6D+00, 8.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.956097 4 Cl s 92 6.344004 4 Cl s
# 119 -4.466285 4 Cl dxx 124 -4.449183 4 Cl dzz
# 122 -4.411778 4 Cl dyy 109 -3.977532 4 Cl s
# 91 -3.679430 4 Cl s 113 -3.135672 4 Cl dxx
# 116 -3.130904 4 Cl dyy 118 -3.142700 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.606653D+00
# MO Center= 5.3D-01, -3.4D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.318331 4 Cl s 72 -2.941383 3 C s
# 43 -2.079831 2 C s 68 -2.007524 3 C s
# 92 1.577932 4 Cl s 205 1.373593 9 H s
# 124 -1.261566 4 Cl dzz 215 1.266558 10 H s
# 119 -1.193405 4 Cl dxx 41 1.149839 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803159D+00
# MO Center= 6.0D-01, -3.7D-01, 5.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.790028 3 C s 14 -2.374618 1 C s
# 109 -1.581853 4 Cl s 43 -1.571284 2 C s
# 38 -1.513415 2 C pz 42 -1.053103 2 C pz
# 67 -0.938645 3 C pz 215 -0.913777 10 H s
# 6 -0.894839 1 C s 9 -0.859459 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.948980D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.041763 2 C s 72 -3.318355 3 C s
# 39 -1.599832 2 C s 14 -1.571408 1 C s
# 205 -1.428052 9 H s 37 1.213223 2 C py
# 68 1.141516 3 C s 206 -1.098916 9 H s
# 109 1.058844 4 Cl s 10 1.030736 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036136D+00
# MO Center= 4.9D-01, -2.7D-01, 3.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -1.094364 2 C s 10 0.998365 1 C s
# 65 -0.879771 3 C px 184 -0.815973 7 H s
# 224 -0.753820 11 H s 43 0.661673 2 C s
# 7 0.656714 1 C px 68 0.655988 3 C s
# 229 0.635017 11 H pz 217 -0.625665 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089727D+00
# MO Center= 4.7D-01, -9.8D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.149260 2 C s 14 -1.290201 1 C s
# 72 -1.196233 3 C s 134 -0.911381 5 O s
# 161 -0.828055 6 O py 45 0.772296 2 C py
# 162 0.776019 6 O pz 17 -0.762004 1 C pz
# 214 0.719620 10 H s 65 -0.712881 3 C px
#
# Vector 222 Occ=0.000000D+00 E= 5.133212D+00
# MO Center= 5.4D-01, -9.2D-01, -8.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.170732 2 C s 196 1.114716 8 H s
# 72 1.069189 3 C s 10 -0.995333 1 C s
# 15 0.908907 1 C px 16 -0.885026 1 C py
# 44 -0.883889 2 C px 14 -0.879449 1 C s
# 46 -0.860538 2 C pz 161 0.864827 6 O py
#
# Vector 223 Occ=0.000000D+00 E= 5.188803D+00
# MO Center= -1.1D+00, -7.2D-01, -8.3D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.939975 1 C s 68 1.540375 3 C s
# 133 -1.545238 5 O pz 46 1.480612 2 C pz
# 129 1.174351 5 O pz 137 1.161285 5 O pz
# 42 -1.042706 2 C pz 45 0.775071 2 C py
# 10 -0.763963 1 C s 109 -0.754038 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.588365D+00
# MO Center= -1.2D+00, -7.3D-01, 3.5D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.522659 2 C s 131 1.546180 5 O px
# 134 -1.424137 5 O s 35 -1.287430 2 C s
# 53 -1.229234 2 C dxx 72 1.182687 3 C s
# 127 -1.054286 5 O px 36 0.949530 2 C px
# 132 0.904719 5 O py 148 0.834560 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617442D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.048582 1 C s 39 -1.368718 2 C s
# 162 1.265011 6 O pz 161 1.070170 6 O py
# 8 0.912767 1 C py 138 -0.873216 5 O s
# 158 -0.870211 6 O pz 6 -0.804582 1 C s
# 177 0.766728 6 O dxx 57 0.755789 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.990829D+00
# MO Center= -7.6D-01, -9.8D-01, -8.8D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.738828 2 C s 72 -2.014319 3 C s
# 39 -1.564849 2 C s 132 -1.345303 5 O py
# 160 -1.268830 6 O px 41 -1.208388 2 C py
# 234 1.129636 12 H s 204 -1.063231 9 H s
# 151 -1.050847 5 O dyy 45 0.969308 2 C py
#
# Vector 227 Occ=0.000000D+00 E= 6.011079D+00
# MO Center= -6.0D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.957684 2 C s 160 -1.470541 6 O px
# 244 -1.355347 13 H s 234 -1.250656 12 H s
# 132 1.188098 5 O py 177 0.992036 6 O dxx
# 56 -0.960749 2 C dyy 156 0.873208 6 O px
# 151 0.764029 5 O dyy 14 0.752248 1 C s
#
# Vector 228 Occ=0.000000D+00 E= 6.918912D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.831415 2 C s 14 -2.017596 1 C s
# 10 -1.323716 1 C s 146 1.296714 5 O dyz
# 172 -1.063221 6 O dxy 72 -0.932093 3 C s
# 173 0.892572 6 O dxz 152 -0.813861 5 O dyz
# 41 0.801775 2 C py 45 0.792797 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.957254D+00
# MO Center= -6.7D-01, -1.2D+00, -9.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.404713 5 O dyz 43 1.206719 2 C s
# 39 1.163223 2 C s 72 -1.100243 3 C s
# 172 1.028823 6 O dxy 152 -0.905150 5 O dyz
# 173 -0.884661 6 O dxz 10 -0.819064 1 C s
# 178 -0.653119 6 O dxy 57 0.577493 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.034017D+00
# MO Center= -6.4D-01, -1.2D+00, -9.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.387835 3 C s 144 1.276020 5 O dxz
# 10 -1.234375 1 C s 150 -0.911934 5 O dxz
# 43 -0.659119 2 C s 55 -0.633413 2 C dxz
# 172 -0.588840 6 O dxy 39 0.577626 2 C s
# 176 0.575285 6 O dzz 174 -0.559776 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.055980D+00
# MO Center= -4.6D-01, -1.3D+00, -1.2D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.105266 1 C s 134 -1.060947 5 O s
# 144 -1.003133 5 O dxz 14 0.954550 1 C s
# 42 -0.807077 2 C pz 150 0.711140 5 O dxz
# 176 0.679997 6 O dzz 174 -0.670163 6 O dyy
# 72 -0.594635 3 C s 6 -0.510408 1 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.127710D+00
# MO Center= -1.1D+00, -8.9D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.729586 2 C s 134 1.646115 5 O s
# 143 -1.440504 5 O dxy 43 -1.370782 2 C s
# 234 -1.220908 12 H s 136 1.149498 5 O py
# 149 1.103237 5 O dxy 10 -1.018013 1 C s
# 35 -0.896638 2 C s 54 0.861048 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.173547D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.941565 6 O s 14 -1.629598 1 C s
# 43 1.363041 2 C s 173 1.167403 6 O dxz
# 144 1.124681 5 O dxz 244 -0.996234 13 H s
# 175 -0.893809 6 O dyz 179 -0.896435 6 O dxz
# 164 -0.885936 6 O px 150 -0.873768 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.272307D+00
# MO Center= 1.5D-01, -1.6D+00, -2.0D+00, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.390597 6 O s 43 -1.955482 2 C s
# 175 -1.540229 6 O dyz 181 1.421615 6 O dyz
# 6 -1.297625 1 C s 244 -1.198475 13 H s
# 14 1.148563 1 C s 166 1.104352 6 O pz
# 165 1.073619 6 O py 10 -0.951211 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299393D+00
# MO Center= -1.2D+00, -8.5D-01, -2.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.428566 5 O s 43 -2.186740 2 C s
# 135 1.424408 5 O px 40 1.342311 2 C px
# 234 -1.315753 12 H s 35 -1.239517 2 C s
# 153 -1.115307 5 O dzz 143 1.074178 5 O dxy
# 138 1.024035 5 O s 68 -0.973671 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.488114D+00
# MO Center= -1.2D+00, -8.7D-01, -2.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.610367 2 C s 234 -1.790339 12 H s
# 138 -1.769609 5 O s 135 -1.479096 5 O px
# 39 1.407884 2 C s 136 1.347709 5 O py
# 40 -1.122671 2 C px 151 1.114590 5 O dyy
# 14 -1.031412 1 C s 145 -1.021973 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.496351D+00
# MO Center= 5.4D-03, -1.5D+00, -1.8D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.139038 2 C s 244 1.942844 13 H s
# 164 1.643067 6 O px 72 -1.464492 3 C s
# 14 -1.298228 1 C s 171 1.065038 6 O dxx
# 177 -1.064640 6 O dxx 10 -1.047091 1 C s
# 250 0.964210 13 H px 45 0.917246 2 C py
#
# Vector 238 Occ=0.000000D+00 E= 8.756883D+00
# MO Center= 4.8D-01, 6.9D-02, 1.2D+00, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.094400 3 C s 64 6.011266 3 C s
# 76 -3.133471 3 C dxx 79 -3.126771 3 C dyy
# 81 -3.121230 3 C dzz 82 -2.756348 3 C dxx
# 87 -2.739393 3 C dzz 85 -2.688988 3 C dyy
# 10 -2.042400 1 C s 43 -1.917010 2 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839995D+00
# MO Center= 3.3D-01, -7.1D-01, -4.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.737866 2 C s 10 7.510651 1 C s
# 6 3.658891 1 C s 35 -3.572658 2 C s
# 68 2.944593 3 C s 56 2.354809 2 C dyy
# 27 -2.304822 1 C dyy 53 2.289516 2 C dxx
# 18 -2.228116 1 C dxx 21 -2.236420 1 C dyy
#
# Vector 240 Occ=0.000000D+00 E= 8.843737D+00
# MO Center= 3.0D-01, -7.4D-01, -4.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.726003 2 C s 10 5.027557 1 C s
# 6 4.330337 1 C s 43 -4.201639 2 C s
# 14 4.179900 1 C s 35 3.888086 2 C s
# 56 -2.505936 2 C dyy 58 -2.388047 2 C dzz
# 47 -2.365737 2 C dxx 52 -2.371683 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434099D+01
# MO Center= 7.5D-02, 1.9D+00, 9.3D-01, r^2= 3.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.352785 4 Cl s 92 4.869047 4 Cl s
# 90 -3.142703 4 Cl s 113 -2.636795 4 Cl dxx
# 116 -2.644144 4 Cl dyy 118 -2.636463 4 Cl dzz
# 119 -2.111115 4 Cl dxx 124 -2.111772 4 Cl dzz
# 122 -2.077836 4 Cl dyy 109 -1.633163 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776736D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.705109 6 O s 163 6.200163 6 O s
# 43 -5.207157 2 C s 14 5.005735 1 C s
# 174 -3.307867 6 O dyy 176 -3.305781 6 O dzz
# 171 -3.287997 6 O dxx 167 -3.119600 6 O s
# 182 -2.720744 6 O dzz 180 -2.706492 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781877D+01
# MO Center= -1.4D+00, -7.6D-01, 6.9D-03, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.626359 5 O s 134 6.568759 5 O s
# 43 5.851620 2 C s 138 -3.905118 5 O s
# 142 -3.304888 5 O dxx 147 -3.314354 5 O dzz
# 145 -3.297372 5 O dyy 14 -3.019032 1 C s
# 148 -2.796767 5 O dxx 153 -2.776409 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602169D+01
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.227171 4 Cl px 94 3.202014 4 Cl px
# 100 -2.306511 4 Cl px 103 1.267334 4 Cl px
# 99 -1.156075 4 Cl pz 96 -1.147059 4 Cl pz
# 102 0.826388 4 Cl pz 106 -0.619155 4 Cl px
# 98 0.473262 4 Cl py 95 0.469615 4 Cl py
#
# Vector 245 Occ=0.000000D+00 E= 2.615010D+01
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.475996 2 C s 99 -3.265525 4 Cl pz
# 96 -3.243813 4 Cl pz 102 2.355643 4 Cl pz
# 72 -2.024178 3 C s 14 -1.851920 1 C s
# 39 -1.839836 2 C s 105 -1.330058 4 Cl pz
# 97 -1.114136 4 Cl px 94 -1.106803 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717799D+01
# MO Center= 8.6D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.520937 4 Cl py 98 3.510892 4 Cl py
# 101 -2.751541 4 Cl py 104 2.017504 4 Cl py
# 39 1.761846 2 C s 68 1.751623 3 C s
# 93 -1.148959 4 Cl s 70 0.902210 3 C py
# 92 0.782888 4 Cl s 10 -0.719539 1 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.504446D+01
# MO Center= 4.2D-01, -2.5D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.711152 3 C s 64 5.185595 3 C s
# 39 4.341269 2 C s 60 -4.225899 3 C s
# 43 -3.500321 2 C s 14 3.061640 1 C s
# 85 -2.877339 3 C dyy 87 -2.720978 3 C dzz
# 82 -2.706954 3 C dxx 79 -2.612460 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550707D+01
# MO Center= 5.0D-01, -6.4D-01, -6.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.325678 1 C s 39 6.827568 2 C s
# 6 4.684137 1 C s 2 -3.859743 1 C s
# 68 -3.630541 3 C s 14 3.567541 1 C s
# 43 -3.064365 2 C s 24 -2.664882 1 C dxx
# 29 -2.662515 1 C dzz 27 -2.484325 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587667D+01
# MO Center= 1.9D-01, -7.2D-01, -1.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.644544 2 C s 10 -7.079767 1 C s
# 68 -3.856775 3 C s 31 -3.746775 2 C s
# 35 3.758888 2 C s 56 -3.020291 2 C dyy
# 53 -2.888208 2 C dxx 58 -2.834597 2 C dzz
# 2 2.437243 1 C s 50 -2.322736 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731090D+01
# MO Center= 8.7D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.938009 6 O s 159 5.145870 6 O s
# 14 4.832276 1 C s 43 -4.508233 2 C s
# 155 -4.180707 6 O s 167 -3.252426 6 O s
# 154 2.607929 6 O s 180 -2.374791 6 O dyy
# 182 -2.383095 6 O dzz 177 -2.355945 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771857D+01
# MO Center= -1.3D+00, -8.2D-01, -1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.501018 2 C s 134 6.476632 5 O s
# 130 5.107991 5 O s 14 -4.378068 1 C s
# 138 -4.258450 5 O s 126 -4.212865 5 O s
# 125 2.614939 5 O s 148 -2.509565 5 O dxx
# 151 -2.466764 5 O dyy 153 -2.471711 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211141D+02
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766591 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201093 4 Cl s
# 92 1.088517 4 Cl s 91 0.776491 4 Cl s
# 113 -0.623582 4 Cl dxx 116 -0.624984 4 Cl dyy
# 118 -0.623506 4 Cl dzz 119 -0.469058 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.04350427 y = 0.10909977 z = 0.04820965
#
# moments of inertia (a.u.)
# ------------------
# 1222.575418503975 -43.102965218269 21.283380380192
# -43.102965218269 722.552116684509 -447.618237374991
# 21.283380380192 -447.618237374991 868.439449334419
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.218513 0.649487 0.649487 -1.080461
# 1 0 1 0 0.137729 -0.292418 -0.292418 0.722566
# 1 0 0 1 0.600664 -0.344212 -0.344212 1.289088
#
# 2 2 0 0 -31.923015 -70.139124 -70.139124 108.355234
# 2 1 1 0 -1.126871 -10.629528 -10.629528 20.132184
# 2 1 0 1 2.887509 5.769083 5.769083 -8.650657
# 2 0 2 0 -36.667330 -192.857125 -192.857125 349.046919
# 2 0 1 1 -3.904890 -114.694880 -114.694880 225.484870
# 2 0 0 2 -34.586296 -164.394772 -164.394772 294.203248
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253472 -1.245213 -2.185673 -0.000088 -0.000136 0.000062
# 2 C -0.067210 -1.560039 0.359957 -0.000060 0.000039 0.000015
# 3 C 0.883142 0.196477 2.421879 0.000028 0.000127 0.000002
# 4 Cl 0.143722 3.501340 1.754071 0.000015 -0.000063 -0.000001
# 5 O -2.740285 -1.411465 0.052282 0.000064 -0.000018 -0.000025
# 6 O 0.397990 -3.082168 -3.938886 -0.000020 -0.000004 0.000032
# 7 H 3.283468 -1.531274 -1.973517 0.000029 0.000063 -0.000046
# 8 H 0.950260 0.670106 -2.907405 0.000047 0.000034 -0.000003
# 9 H 0.286716 -3.485067 1.022566 0.000024 -0.000028 -0.000027
# 10 H 2.922221 0.090621 2.629175 -0.000023 -0.000032 0.000011
# 11 H -0.028218 -0.216691 4.211036 -0.000009 -0.000014 0.000003
# 12 H -3.193645 0.347676 -0.113759 -0.000030 0.000036 0.000009
# 13 H -1.422606 -3.073864 -3.882352 0.000025 -0.000004 -0.000031
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 98.20 |
# ----------------------------------------
# | WALL | 0.12 | 98.19 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 14 -729.30249154 -7.0D-07 0.00006 0.00002 0.00087 0.00278 5264.8
# ok ok ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52671 -0.00002
# 2 Stretch 1 6 1.41796 0.00000
# 3 Stretch 1 7 1.09063 0.00001
# 4 Stretch 1 8 1.09493 0.00003
# 5 Stretch 2 3 1.51903 0.00003
# 6 Stretch 2 5 1.42604 -0.00003
# 7 Stretch 2 9 1.09350 0.00002
# 8 Stretch 3 4 1.82661 -0.00006
# 9 Stretch 3 10 1.08604 -0.00002
# 10 Stretch 3 11 1.08480 0.00001
# 11 Stretch 5 12 0.96532 0.00004
# 12 Stretch 6 13 0.96389 -0.00002
# 13 Bend 1 2 3 114.54882 0.00001
# 14 Bend 1 2 5 110.32325 -0.00001
# 15 Bend 1 2 9 107.82945 -0.00001
# 16 Bend 1 6 13 107.19788 0.00002
# 17 Bend 2 1 6 110.87676 0.00001
# 18 Bend 2 1 7 110.17611 0.00002
# 19 Bend 2 1 8 109.98062 0.00000
# 20 Bend 2 3 4 112.08465 -0.00001
# 21 Bend 2 3 10 111.71101 -0.00001
# 22 Bend 2 3 11 110.87935 -0.00001
# 23 Bend 2 5 12 108.06404 0.00002
# 24 Bend 3 2 5 112.12771 0.00000
# 25 Bend 3 2 9 106.43993 0.00000
# 26 Bend 4 3 10 106.36503 0.00001
# 27 Bend 4 3 11 105.46141 0.00001
# 28 Bend 5 2 9 104.94342 0.00001
# 29 Bend 6 1 7 106.65810 -0.00001
# 30 Bend 6 1 8 111.07419 0.00000
# 31 Bend 7 1 8 107.98224 -0.00003
# 32 Bend 10 3 11 110.06916 0.00000
# 33 Torsion 1 2 3 4 66.70464 -0.00000
# 34 Torsion 1 2 3 10 -52.55964 -0.00001
# 35 Torsion 1 2 3 11 -175.73457 0.00000
# 36 Torsion 1 2 5 12 -78.38643 -0.00001
# 37 Torsion 2 1 6 13 48.64056 -0.00000
# 38 Torsion 3 2 1 6 175.36751 -0.00000
# 39 Torsion 3 2 1 7 57.52742 -0.00001
# 40 Torsion 3 2 1 8 -61.39154 0.00001
# 41 Torsion 3 2 5 12 50.58089 -0.00000
# 42 Torsion 4 3 2 5 -60.01619 0.00000
# 43 Torsion 4 3 2 9 -174.23463 -0.00001
# 44 Torsion 5 2 1 6 -56.98772 -0.00000
# 45 Torsion 5 2 1 7 -174.82782 -0.00001
# 46 Torsion 5 2 1 8 66.25322 0.00001
# 47 Torsion 5 2 3 10 -179.28046 -0.00000
# 48 Torsion 5 2 3 11 57.54460 0.00000
# 49 Torsion 6 1 2 9 57.09029 -0.00001
# 50 Torsion 7 1 2 9 -60.74981 -0.00001
# 51 Torsion 7 1 6 13 168.60305 0.00003
# 52 Torsion 8 1 2 9 -179.66877 0.00000
# 53 Torsion 8 1 6 13 -73.96804 -0.00001
# 54 Torsion 9 2 3 10 66.50110 -0.00001
# 55 Torsion 9 2 3 11 -56.67383 -0.00001
# 56 Torsion 9 2 5 12 165.71442 0.00000
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 5263.9
# Time prior to 1st pass: 5264.0
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024915844 -1.04D+03 6.97D-06 6.08D-07 5297.4
# d= 0,ls=0.0,diis 2 -729.3024916696 -8.52D-08 2.63D-06 7.83D-08 5330.9
#
#
# Total DFT energy = -729.302491669598
# One electron energy = -1616.316586296808
# Coulomb energy = 641.869855217171
# Exchange-Corr. energy = -64.376864188272
# Nuclear repulsion energy = 309.521103598312
#
# Numeric. integr. density = 57.999969402340
#
# Total iterative time = 67.0s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015598D+02
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915278D+01
# MO Center= -1.5D+00, -7.5D-01, 2.8D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463244 5 O s
# 134 0.037243 5 O s 43 0.034874 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913390D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.038164 2 C s 14 0.034363 1 C s
# 163 0.034529 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025347D+01
# MO Center= 4.5D-01, 6.7D-02, 1.2D+00, r^2= 1.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.554025 3 C s 60 0.444279 3 C s
# 30 0.111955 2 C s 31 0.089776 2 C s
# 68 0.064673 3 C s 64 0.029708 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025286D+01
# MO Center= -1.6D-02, -7.9D-01, 2.3D-01, r^2= 1.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.554123 2 C s 31 0.443993 2 C s
# 59 -0.112009 3 C s 60 -0.089718 3 C s
# 39 0.087037 2 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023026D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453002 1 C s
# 10 0.071437 1 C s 6 0.028628 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473933D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.238164D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.182444 4 Cl py 98 0.319747 4 Cl py
# 94 -0.265059 4 Cl px 96 -0.230301 4 Cl pz
# 97 -0.071673 4 Cl px 99 -0.062272 4 Cl pz
# 101 0.050785 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228930D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.898567 4 Cl px 96 0.769308 4 Cl pz
# 95 0.351272 4 Cl py 97 0.242902 4 Cl px
# 99 0.207963 4 Cl pz 98 0.094959 4 Cl py
# 100 0.037968 4 Cl px 102 0.032497 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228492D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.936891 4 Cl pz 94 -0.803075 4 Cl px
# 99 0.253260 4 Cl pz 97 -0.217086 4 Cl px
# 102 0.039548 4 Cl pz 100 -0.033903 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057341D+00
# MO Center= -9.4D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.448558 5 O s 134 0.296559 5 O s
# 159 0.203200 6 O s 35 0.159585 2 C s
# 126 -0.151925 5 O s 163 0.131988 6 O s
# 125 -0.098559 5 O s 6 0.092461 1 C s
# 233 0.079522 12 H s 155 -0.069115 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026142D+00
# MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469424 6 O s 163 0.302269 6 O s
# 130 -0.232448 5 O s 155 -0.157853 6 O s
# 134 -0.154786 5 O s 6 0.124199 1 C s
# 154 -0.102354 6 O s 43 -0.101169 2 C s
# 243 0.083111 13 H s 126 0.078320 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.723210D-01
# MO Center= 1.8D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.556503 4 Cl s 91 -0.311728 4 Cl s
# 64 0.270197 3 C s 93 0.211397 4 Cl s
# 90 -0.172795 4 Cl s 130 -0.102042 5 O s
# 60 -0.094842 3 C s 109 0.095279 4 Cl s
# 35 0.087331 2 C s 89 0.084632 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754734D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.342923 4 Cl s 35 -0.306302 2 C s
# 6 -0.210399 1 C s 91 -0.190809 4 Cl s
# 64 -0.169545 3 C s 43 0.143720 2 C s
# 93 0.143929 4 Cl s 130 0.136034 5 O s
# 159 0.111027 6 O s 31 0.108359 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.936021D-01
# MO Center= 4.4D-01, -2.6D-01, -7.9D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318583 1 C s 64 -0.291804 3 C s
# 92 0.232386 4 Cl s 91 -0.130571 4 Cl s
# 159 -0.127936 6 O s 93 0.121576 4 Cl s
# 68 -0.113174 3 C s 2 -0.110055 1 C s
# 38 -0.109536 2 C pz 60 0.099887 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.280507D-01
# MO Center= -1.6D-01, -5.1D-01, 1.1D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252409 2 C s 64 -0.205701 3 C s
# 43 -0.178622 2 C s 6 -0.168649 1 C s
# 92 0.157599 4 Cl s 131 0.140744 5 O px
# 132 -0.128468 5 O py 234 -0.101743 12 H s
# 93 0.098128 4 Cl s 127 0.095636 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.407569D-01
# MO Center= -2.3D-02, -8.6D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.206909 6 O px 156 0.143090 6 O px
# 43 0.137450 2 C s 164 0.133755 6 O px
# 244 -0.129726 13 H s 132 -0.121181 5 O py
# 8 -0.115483 1 C py 9 -0.112458 1 C pz
# 37 -0.112495 2 C py 67 0.108254 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.107727D-01
# MO Center= -1.5D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.167610 5 O px 36 0.155801 2 C px
# 135 -0.128742 5 O px 132 0.119998 5 O py
# 127 -0.113823 5 O px 234 0.113222 12 H s
# 8 -0.108080 1 C py 32 0.106625 2 C px
# 194 -0.104666 8 H s 204 0.097315 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.019903D-01
# MO Center= 1.5D-01, -2.8D-01, 5.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.206836 3 C px 214 0.163055 10 H s
# 61 0.146717 3 C px 14 -0.129192 1 C s
# 69 0.126464 3 C px 38 -0.120816 2 C pz
# 213 0.120984 10 H s 134 0.120223 5 O s
# 37 -0.116501 2 C py 132 -0.109298 5 O py
#
# Vector 20 Occ=2.000000D+00 E=-4.628043D-01
# MO Center= 2.2D-01, -3.6D-01, -2.8D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.150833 4 Cl py 8 0.141207 1 C py
# 160 -0.141331 6 O px 67 0.117956 3 C pz
# 162 -0.105072 6 O pz 224 0.103191 11 H s
# 7 0.101531 1 C px 194 0.101767 8 H s
# 244 0.099549 13 H s 4 0.097730 1 C py
#
# Vector 21 Occ=2.000000D+00 E=-4.593308D-01
# MO Center= 1.5D-01, -4.3D-01, 9.9D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.153209 3 C pz 224 0.141638 11 H s
# 162 0.131050 6 O pz 7 -0.125800 1 C px
# 65 -0.109725 3 C px 38 -0.108480 2 C pz
# 166 0.108739 6 O pz 63 0.106997 3 C pz
# 71 0.107143 3 C pz 223 0.106558 11 H s
#
# Vector 22 Occ=2.000000D+00 E=-4.357585D-01
# MO Center= 5.4D-01, -2.0D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.223916 4 Cl py 161 0.171250 6 O py
# 7 -0.156444 1 C px 184 -0.148153 7 H s
# 95 -0.146104 4 Cl py 165 0.135178 6 O py
# 9 -0.133786 1 C pz 66 -0.134295 3 C py
# 93 0.126434 4 Cl s 157 0.116235 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042178D-01
# MO Center= -1.7D-01, -1.1D-01, 2.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.270964 4 Cl py 131 0.190244 5 O px
# 95 -0.175930 4 Cl py 135 0.156151 5 O px
# 101 0.131368 4 Cl py 127 0.129359 5 O px
# 107 0.126907 4 Cl py 93 0.117211 4 Cl s
# 161 -0.113917 6 O py 66 -0.105933 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.667479D-01
# MO Center= -3.3D-01, -6.5D-01, -1.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.261043 2 C s 72 -0.203318 3 C s
# 132 0.192910 5 O py 204 0.161655 9 H s
# 37 -0.160055 2 C py 136 0.155461 5 O py
# 162 -0.156128 6 O pz 134 -0.151629 5 O s
# 166 -0.138615 6 O pz 128 0.135558 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.542967D-01
# MO Center= -1.2D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.186385 6 O px 163 -0.186407 6 O s
# 133 0.176780 5 O pz 162 0.163220 6 O pz
# 137 0.160654 5 O pz 164 -0.142759 6 O px
# 166 0.140332 6 O pz 159 -0.132519 6 O s
# 156 -0.131103 6 O px 161 0.126800 6 O py
#
# Vector 26 Occ=2.000000D+00 E=-3.282124D-01
# MO Center= -3.9D-02, 1.2D+00, 7.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.410911 2 C s 105 0.407179 4 Cl pz
# 108 0.283153 4 Cl pz 96 -0.253507 4 Cl pz
# 103 0.230833 4 Cl px 102 0.191918 4 Cl pz
# 72 -0.182227 3 C s 106 0.162589 4 Cl px
# 104 0.157650 4 Cl py 14 -0.146738 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.213207D-01
# MO Center= 1.1D-01, 1.3D+00, 6.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.421657 4 Cl px 106 0.291908 4 Cl px
# 105 -0.283493 4 Cl pz 94 -0.261849 4 Cl px
# 100 0.198565 4 Cl px 108 -0.198116 4 Cl pz
# 96 0.176566 4 Cl pz 102 -0.134134 4 Cl pz
# 196 0.113783 8 H s 224 0.101627 11 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.146486D-01
# MO Center= -5.0D-01, -4.7D-01, -2.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.304357 5 O pz 137 0.294111 5 O pz
# 129 0.210595 5 O pz 72 0.203239 3 C s
# 103 -0.197897 4 Cl px 43 -0.171071 2 C s
# 161 -0.160477 6 O py 106 -0.139564 4 Cl px
# 165 -0.139010 6 O py 94 0.122323 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.803672D-01
# MO Center= 5.8D-02, -9.5D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.281477 2 C s 162 0.249869 6 O pz
# 166 0.245226 6 O pz 161 -0.223245 6 O py
# 165 -0.208932 6 O py 14 -0.207210 1 C s
# 158 0.173045 6 O pz 105 0.158228 4 Cl pz
# 157 -0.153796 6 O py 137 -0.144445 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.885746D-02
# MO Center= 2.4D-01, 6.8D-01, 9.9D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.791989 3 C s 109 -2.204320 4 Cl s
# 43 -1.199613 2 C s 74 1.101215 3 C py
# 111 0.878076 4 Cl py 216 -0.778226 10 H s
# 196 0.595920 8 H s 68 0.562214 3 C s
# 45 -0.534225 2 C py 226 -0.494040 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.577934D-02
# MO Center= 2.9D-01, -1.9D-01, 7.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.335544 1 C s 72 3.116833 3 C s
# 43 -1.481321 2 C s 226 -1.198626 11 H s
# 206 -0.941454 9 H s 216 -0.928614 10 H s
# 45 -0.777076 2 C py 196 -0.707326 8 H s
# 186 -0.538317 7 H s 236 -0.494470 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.206083D-03
# MO Center= -4.3D-01, -4.7D-02, -5.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.592273 10 H s 72 1.220828 3 C s
# 109 -1.079880 4 Cl s 73 -1.037621 3 C px
# 246 -1.011572 13 H s 46 -0.935128 2 C pz
# 236 -0.871259 12 H s 111 0.619527 4 Cl py
# 196 -0.613059 8 H s 186 0.581661 7 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.144911D-02
# MO Center= 5.0D-01, -4.9D-01, 4.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.924529 1 C s 226 2.627069 11 H s
# 43 -2.470414 2 C s 186 -1.884006 7 H s
# 72 -1.361806 3 C s 73 1.135602 3 C px
# 45 -0.976083 2 C py 216 -0.928635 10 H s
# 206 -0.891901 9 H s 236 0.784588 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.334316D-02
# MO Center= 3.8D-01, -1.3D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.945492 9 H s 45 2.340148 2 C py
# 43 -1.944675 2 C s 216 -1.259514 10 H s
# 196 -0.945165 8 H s 186 -0.872701 7 H s
# 205 0.767306 9 H s 73 0.660472 3 C px
# 236 -0.632889 12 H s 44 -0.574942 2 C px
#
# Vector 35 Occ=0.000000D+00 E= 3.522110D-02
# MO Center= 2.4D-01, 5.4D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.474801 1 C s 43 -7.947607 2 C s
# 196 -4.097408 8 H s 226 -3.398549 11 H s
# 216 2.955127 10 H s 45 -1.946555 2 C py
# 72 1.915571 3 C s 73 -1.820131 3 C px
# 236 1.615543 12 H s 15 -1.376334 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.777964D-02
# MO Center= 6.6D-01, -3.4D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.342741 2 C s 72 -11.656509 3 C s
# 216 3.257332 10 H s 186 -2.901854 7 H s
# 75 2.642001 3 C pz 45 2.198656 2 C py
# 246 1.715483 13 H s 15 1.598869 1 C px
# 109 1.344633 4 Cl s 236 -1.265235 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.780337D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.995971 9 H s 186 3.903672 7 H s
# 43 3.452252 2 C s 196 -3.409549 8 H s
# 226 3.241305 11 H s 45 -2.755680 2 C py
# 14 -2.449437 1 C s 75 -1.576661 3 C pz
# 16 1.412231 1 C py 17 -1.385164 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.342507D-02
# MO Center= 5.1D-01, -3.1D-01, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.093553 3 C s 43 -8.763687 2 C s
# 44 -2.741505 2 C px 75 -2.503929 3 C pz
# 186 -2.385232 7 H s 15 2.057751 1 C px
# 45 -1.866834 2 C py 109 -1.810879 4 Cl s
# 196 1.725773 8 H s 73 -1.478905 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.093611D-02
# MO Center= 2.1D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.724203 3 C s 109 -4.455395 4 Cl s
# 43 -2.866655 2 C s 111 2.417626 4 Cl py
# 74 2.267220 3 C py 73 -1.455406 3 C px
# 226 -1.418469 11 H s 44 1.309092 2 C px
# 196 -1.301257 8 H s 206 1.236536 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.058833D-02
# MO Center= 2.5D-01, -3.4D-01, 2.2D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.740453 2 C s 14 -8.859749 1 C s
# 72 -7.077370 3 C s 45 5.214787 2 C py
# 206 3.580676 9 H s 75 2.650630 3 C pz
# 17 -2.619571 1 C pz 138 -2.590028 5 O s
# 73 2.216861 3 C px 15 2.079394 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.042095D-02
# MO Center= -1.1D-01, 3.3D-01, -1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.849589 1 C s 43 -4.708640 2 C s
# 15 -3.614435 1 C px 17 3.406907 1 C pz
# 46 2.480108 2 C pz 167 -2.369187 6 O s
# 72 -2.031666 3 C s 206 -1.939538 9 H s
# 75 1.674030 3 C pz 138 -1.648183 5 O s
#
# Vector 42 Occ=0.000000D+00 E= 9.551845D-02
# MO Center= -1.4D-01, -4.5D-01, -8.7D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.700243 2 C s 14 -8.981116 1 C s
# 72 -8.071795 3 C s 75 4.275041 3 C pz
# 16 2.887476 1 C py 167 2.416003 6 O s
# 186 2.392316 7 H s 216 -2.343138 10 H s
# 246 2.068090 13 H s 44 2.039211 2 C px
#
# Vector 43 Occ=0.000000D+00 E= 1.001943D-01
# MO Center= 2.8D-01, -3.2D-01, 5.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.342394 7 H s 206 -4.359565 9 H s
# 14 4.241559 1 C s 43 3.802048 2 C s
# 216 -3.034426 10 H s 72 -2.619602 3 C s
# 109 2.534342 4 Cl s 75 2.514873 3 C pz
# 15 -2.256502 1 C px 17 2.219001 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089663D-01
# MO Center= 9.1D-01, -2.5D-01, 7.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.811168 3 C s 43 4.770914 2 C s
# 206 -3.371667 9 H s 45 -3.139461 2 C py
# 186 -2.940503 7 H s 15 2.701829 1 C px
# 14 -2.262879 1 C s 226 -2.147550 11 H s
# 216 -2.045956 10 H s 73 1.573123 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.121634D-01
# MO Center= -6.9D-01, 1.1D+00, 2.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -8.394721 3 C s 43 7.749757 2 C s
# 44 2.882182 2 C px 236 2.700483 12 H s
# 14 -2.594815 1 C s 110 1.809756 4 Cl px
# 206 -1.653480 9 H s 112 1.639386 4 Cl pz
# 109 1.291748 4 Cl s 73 -0.817067 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164256D-01
# MO Center= 7.5D-01, 1.5D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.444160 3 C s 43 -6.749869 2 C s
# 16 -3.551542 1 C py 14 3.501420 1 C s
# 216 -3.037942 10 H s 196 2.936901 8 H s
# 109 -2.762282 4 Cl s 186 -2.689455 7 H s
# 236 1.811263 12 H s 206 -1.657892 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.197172D-01
# MO Center= 2.5D-02, -1.1D+00, -9.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.908766 2 C s 72 -17.808235 3 C s
# 46 9.659565 2 C pz 45 7.216503 2 C py
# 74 5.492233 3 C py 73 5.117041 3 C px
# 216 -3.859123 10 H s 14 -3.533746 1 C s
# 186 2.497423 7 H s 109 -2.419066 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 1.261268D-01
# MO Center= 1.1D+00, -4.0D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.033325 3 C s 73 -5.486158 3 C px
# 226 -5.467736 11 H s 14 -5.098678 1 C s
# 216 4.942255 10 H s 45 -4.349112 2 C py
# 186 4.272546 7 H s 206 -3.877278 9 H s
# 43 3.233911 2 C s 44 3.001348 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.281751D-01
# MO Center= 1.4D-01, 1.3D-01, 2.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 -4.596735 8 H s 206 4.520286 9 H s
# 45 4.306681 2 C py 46 -4.159252 2 C pz
# 226 -3.734327 11 H s 109 3.489541 4 Cl s
# 73 -3.440268 3 C px 74 -3.418382 3 C py
# 43 3.126238 2 C s 17 -2.987148 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.382211D-01
# MO Center= 2.7D-02, 5.4D-01, -8.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.499898 1 C s 43 -22.745694 2 C s
# 46 9.612604 2 C pz 196 -8.536774 8 H s
# 15 -5.262189 1 C px 45 -3.540648 2 C py
# 74 3.155109 3 C py 167 -3.075092 6 O s
# 236 2.293403 12 H s 17 2.212302 1 C pz
#
# Vector 51 Occ=0.000000D+00 E= 1.440271D-01
# MO Center= 3.8D-01, -7.5D-01, 8.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.388744 2 C s 72 -31.733906 3 C s
# 206 -7.550258 9 H s 109 7.389505 4 Cl s
# 14 -5.065138 1 C s 226 4.818977 11 H s
# 44 4.357626 2 C px 196 -3.667049 8 H s
# 46 3.485582 2 C pz 17 -3.070039 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.498833D-01
# MO Center= 8.2D-01, -6.4D-01, 3.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.428483 3 C s 14 -16.274406 1 C s
# 45 -7.699347 2 C py 186 7.641478 7 H s
# 43 -7.179424 2 C s 75 -6.923416 3 C pz
# 46 -6.880408 2 C pz 17 -5.981602 1 C pz
# 216 -5.909393 10 H s 226 5.909962 11 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.652124D-01
# MO Center= 1.2D-01, -3.7D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.617641 2 C s 14 18.470583 1 C s
# 72 -8.318377 3 C s 46 7.532761 2 C pz
# 109 7.393524 4 Cl s 17 5.285617 1 C pz
# 138 4.198237 5 O s 45 -3.966851 2 C py
# 75 3.371316 3 C pz 226 -2.820570 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.744230D-01
# MO Center= 3.3D-01, -9.6D-02, 2.5D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.536418 2 C s 14 -21.014728 1 C s
# 72 -11.837120 3 C s 44 6.467819 2 C px
# 75 5.721308 3 C pz 74 5.644710 3 C py
# 17 -4.957047 1 C pz 109 -4.920593 4 Cl s
# 196 -4.813170 8 H s 16 3.567626 1 C py
#
# Vector 55 Occ=0.000000D+00 E= 1.771230D-01
# MO Center= 4.8D-01, -2.1D-01, 2.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.330483 2 C s 109 -14.687379 4 Cl s
# 14 -12.835928 1 C s 74 7.802933 3 C py
# 44 6.981689 2 C px 72 6.117299 3 C s
# 17 -5.029427 1 C pz 196 -4.698530 8 H s
# 111 4.499527 4 Cl py 73 -4.254490 3 C px
#
# Vector 56 Occ=0.000000D+00 E= 1.842757D-01
# MO Center= 2.2D-02, -9.5D-01, -8.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.757741 2 C s 14 -18.061592 1 C s
# 72 -13.145619 3 C s 45 8.254593 2 C py
# 15 5.257364 1 C px 186 -5.045333 7 H s
# 17 -4.260313 1 C pz 206 3.625730 9 H s
# 196 3.524837 8 H s 16 -2.589790 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.014785D-01
# MO Center= -1.5D-01, -4.4D-01, -3.2D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.978513 2 C s 72 -16.766238 3 C s
# 46 4.864960 2 C pz 73 4.642900 3 C px
# 14 -4.207000 1 C s 75 4.111200 3 C pz
# 45 3.747431 2 C py 216 -3.303237 10 H s
# 74 3.142153 3 C py 196 3.016412 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.176261D-01
# MO Center= 1.9D-01, -4.5D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.130312 2 C s 72 -20.440988 3 C s
# 74 7.448709 3 C py 45 6.847399 2 C py
# 109 -6.644103 4 Cl s 14 -4.898568 1 C s
# 75 4.828278 3 C pz 46 4.377986 2 C pz
# 44 3.917918 2 C px 10 3.374323 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.239547D-01
# MO Center= -3.8D-01, -2.2D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -26.574448 2 C s 14 24.967294 1 C s
# 72 16.494700 3 C s 109 -7.579395 4 Cl s
# 46 6.418039 2 C pz 39 5.242489 2 C s
# 17 4.884151 1 C pz 45 -4.040353 2 C py
# 15 -3.964210 1 C px 235 3.410070 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.291176D-01
# MO Center= -2.3D-01, -7.5D-01, -6.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.105856 1 C s 43 -16.947291 2 C s
# 46 7.570654 2 C pz 72 -6.663812 3 C s
# 17 5.305436 1 C pz 109 -3.268969 4 Cl s
# 45 3.179698 2 C py 39 -2.702231 2 C s
# 75 2.606742 3 C pz 205 2.468441 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.382509D-01
# MO Center= 5.1D-02, -7.5D-01, -7.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.292753 3 C s 43 15.949517 2 C s
# 14 -9.861122 1 C s 10 -5.755699 1 C s
# 46 5.626706 2 C pz 73 5.507167 3 C px
# 226 4.612662 11 H s 39 4.284395 2 C s
# 109 3.256051 4 Cl s 74 3.098684 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.490813D-01
# MO Center= 2.2D-01, -2.7D-01, 1.5D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.738309 1 C s 43 -23.679781 2 C s
# 72 9.113880 3 C s 68 6.187537 3 C s
# 45 -5.512850 2 C py 39 -4.325418 2 C s
# 17 4.174978 1 C pz 15 -3.826557 1 C px
# 109 3.341914 4 Cl s 46 3.000852 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.555528D-01
# MO Center= -2.0D-01, -7.2D-01, -6.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.083923 3 C s 43 -18.122438 2 C s
# 109 -7.068164 4 Cl s 75 -5.663393 3 C pz
# 45 -4.935193 2 C py 44 -3.370065 2 C px
# 215 -2.296058 10 H s 138 2.092314 5 O s
# 39 -2.079917 2 C s 140 2.020761 5 O py
#
# Vector 64 Occ=0.000000D+00 E= 2.682329D-01
# MO Center= 1.4D-02, -9.3D-01, 4.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.796743 3 C s 14 -16.053342 1 C s
# 109 -7.558356 4 Cl s 206 6.973472 9 H s
# 46 -6.807289 2 C pz 45 6.485963 2 C py
# 43 -4.898564 2 C s 205 4.304428 9 H s
# 216 -4.014011 10 H s 75 -3.815924 3 C pz
#
# Vector 65 Occ=0.000000D+00 E= 2.694564D-01
# MO Center= 5.1D-03, -2.9D-01, -8.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 29.389221 3 C s 14 -25.438703 1 C s
# 109 -8.978696 4 Cl s 46 -6.728079 2 C pz
# 75 -5.339776 3 C pz 17 -5.275497 1 C pz
# 195 4.362612 8 H s 215 -3.049623 10 H s
# 196 2.981680 8 H s 10 -2.775234 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.914966D-01
# MO Center= 1.8D-01, -7.9D-01, -8.2D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 35.677674 3 C s 43 -24.915716 2 C s
# 109 -13.661958 4 Cl s 45 -5.840628 2 C py
# 15 -5.071986 1 C px 73 -4.791077 3 C px
# 75 -4.452732 3 C pz 225 -3.661361 11 H s
# 186 3.626012 7 H s 74 3.537818 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014255D-01
# MO Center= 2.6D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.863508 2 C s 14 -12.781304 1 C s
# 72 -8.478384 3 C s 17 -7.650783 1 C pz
# 44 6.771331 2 C px 74 5.249725 3 C py
# 196 -5.220275 8 H s 186 4.742222 7 H s
# 46 4.194328 2 C pz 15 -3.788540 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154377D-01
# MO Center= 1.8D-02, -7.4D-01, -3.2D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.599154 3 C s 109 -11.154537 4 Cl s
# 43 10.658618 2 C s 45 6.290109 2 C py
# 14 -5.561009 1 C s 46 -5.254466 2 C pz
# 206 4.289716 9 H s 215 -3.660324 10 H s
# 44 3.596819 2 C px 185 -3.391416 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.470178D-01
# MO Center= -3.8D-01, -1.7D+00, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -22.317964 2 C s 14 21.191857 1 C s
# 45 8.772564 2 C py 46 7.968831 2 C pz
# 206 7.329000 9 H s 72 -4.986972 3 C s
# 140 -4.710817 5 O py 235 4.514678 12 H s
# 205 4.373990 9 H s 186 -3.413117 7 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.480761D-01
# MO Center= -2.7D-01, -8.1D-01, 2.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.286000 2 C s 138 -8.851133 5 O s
# 186 -6.782691 7 H s 14 6.364918 1 C s
# 45 6.243594 2 C py 15 5.214750 1 C px
# 16 -5.111118 1 C py 109 -4.983520 4 Cl s
# 39 3.880324 2 C s 226 -3.549253 11 H s
#
# Vector 71 Occ=0.000000D+00 E= 3.537026D-01
# MO Center= -4.7D-01, -9.4D-01, -1.1D+00, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.868530 2 C s 72 -12.484206 3 C s
# 167 12.414889 6 O s 14 -7.158711 1 C s
# 245 -6.686545 13 H s 138 6.101069 5 O s
# 46 5.482604 2 C pz 15 4.251094 1 C px
# 235 -4.050583 12 H s 45 3.834642 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 3.729036D-01
# MO Center= -1.1D-01, -3.5D-01, -2.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.016191 2 C s 14 -20.778884 1 C s
# 138 -12.032128 5 O s 45 8.841544 2 C py
# 167 6.672704 6 O s 109 -5.287295 4 Cl s
# 206 4.964666 9 H s 46 -4.470526 2 C pz
# 73 -4.433811 3 C px 72 -4.214042 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 3.819407D-01
# MO Center= 1.7D-01, 1.1D+00, 5.3D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.497992 3 C s 39 -9.155534 2 C s
# 14 -6.674397 1 C s 46 -4.563939 2 C pz
# 44 -2.939086 2 C px 35 2.698297 2 C s
# 196 2.496694 8 H s 74 -2.306662 3 C py
# 16 -2.088978 1 C py 109 -2.076093 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.970096D-01
# MO Center= 4.4D-02, 4.5D-01, -2.2D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.220126 1 C s 138 -6.051117 5 O s
# 39 5.296222 2 C s 72 4.987474 3 C s
# 109 -4.403452 4 Cl s 196 -3.734053 8 H s
# 15 -3.362456 1 C px 68 -3.059320 3 C s
# 46 2.870033 2 C pz 195 -2.541480 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081255D-01
# MO Center= 1.2D-01, 7.0D-01, 4.5D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.809779 1 C s 43 -10.330486 2 C s
# 45 -8.559582 2 C py 196 -5.713045 8 H s
# 73 -5.167043 3 C px 206 -4.835546 9 H s
# 39 4.728120 2 C s 15 -4.596409 1 C px
# 16 4.143764 1 C py 10 4.016596 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 4.256282D-01
# MO Center= 1.0D-01, 5.7D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.190432 2 C s 109 -7.651385 4 Cl s
# 14 -6.220240 1 C s 72 5.336685 3 C s
# 68 4.671541 3 C s 138 -3.772149 5 O s
# 45 3.492795 2 C py 74 3.294861 3 C py
# 215 -2.895992 10 H s 206 2.238719 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.378972D-01
# MO Center= 1.7D-01, 5.6D-01, 5.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.045771 2 C s 68 -6.491074 3 C s
# 43 -5.685398 2 C s 72 5.177616 3 C s
# 10 -4.272408 1 C s 46 -3.133042 2 C pz
# 14 -3.117393 1 C s 75 -3.016228 3 C pz
# 235 -2.796765 12 H s 138 2.431670 5 O s
#
# Vector 78 Occ=0.000000D+00 E= 4.533916D-01
# MO Center= 1.7D-01, 1.0D+00, 7.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.283077 1 C s 72 -10.785055 3 C s
# 43 -8.982310 2 C s 109 8.123877 4 Cl s
# 68 -5.004723 3 C s 45 -3.087457 2 C py
# 10 2.883142 1 C s 167 -2.776163 6 O s
# 138 2.687285 5 O s 46 2.343413 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.634490D-01
# MO Center= -1.5D-01, 8.2D-01, -1.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.985014 3 C s 68 5.922202 3 C s
# 43 -5.102218 2 C s 39 -4.256835 2 C s
# 138 3.738452 5 O s 235 -3.473714 12 H s
# 109 -2.390018 4 Cl s 185 1.627889 7 H s
# 64 -1.591659 3 C s 108 -1.591261 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.658209D-01
# MO Center= -1.5D-01, 1.2D+00, 8.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.251957 2 C s 72 -8.351986 3 C s
# 68 -3.575669 3 C s 14 -3.299403 1 C s
# 75 3.100247 3 C pz 39 -2.860082 2 C s
# 226 -2.612352 11 H s 216 2.542807 10 H s
# 73 -2.469021 3 C px 10 2.286002 1 C s
#
# Vector 81 Occ=0.000000D+00 E= 4.746867D-01
# MO Center= 2.8D-01, -5.0D-01, -2.1D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.222721 1 C s 43 -13.146920 2 C s
# 10 12.382234 1 C s 167 -7.878062 6 O s
# 39 -5.732761 2 C s 196 -4.405898 8 H s
# 68 -4.199746 3 C s 6 -3.690088 1 C s
# 45 -3.106112 2 C py 195 -3.000375 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.960907D-01
# MO Center= 5.0D-01, 5.7D-01, 4.4D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.959971 2 C s 72 -12.012882 3 C s
# 14 -11.473376 1 C s 68 -6.325431 3 C s
# 109 4.553553 4 Cl s 10 -3.999684 1 C s
# 17 -3.868237 1 C pz 226 3.533897 11 H s
# 45 3.506625 2 C py 225 3.297945 11 H s
#
# Vector 83 Occ=0.000000D+00 E= 5.090383D-01
# MO Center= 4.5D-01, -3.8D-01, 3.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.933903 3 C s 43 -19.470428 2 C s
# 39 5.280805 2 C s 45 -4.733476 2 C py
# 68 -4.648786 3 C s 14 3.582226 1 C s
# 46 -2.876188 2 C pz 42 2.769268 2 C pz
# 109 -2.363025 4 Cl s 11 -2.274467 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.220517D-01
# MO Center= 6.1D-01, -1.5D-01, 3.6D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 36.059400 2 C s 14 -17.424873 1 C s
# 72 -14.189612 3 C s 10 -12.314689 1 C s
# 68 -6.240734 3 C s 45 5.474888 2 C py
# 39 4.585698 2 C s 74 3.613862 3 C py
# 138 -3.588679 5 O s 167 3.551248 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.259858D-01
# MO Center= -6.1D-03, -3.1D-01, 4.4D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.358693 1 C s 43 -5.900126 2 C s
# 72 5.839977 3 C s 235 4.120924 12 H s
# 138 -3.790300 5 O s 14 3.729948 1 C s
# 225 3.109496 11 H s 45 -2.528939 2 C py
# 39 -2.322241 2 C s 109 -2.265777 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.387944D-01
# MO Center= 3.6D-01, -3.5D-01, -1.4D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.188209 1 C s 93 4.114659 4 Cl s
# 68 3.910154 3 C s 245 -3.687361 13 H s
# 39 3.354622 2 C s 216 2.957213 10 H s
# 72 -2.934276 3 C s 10 -2.424647 1 C s
# 43 -2.199205 2 C s 13 -1.795150 1 C pz
#
# Vector 87 Occ=0.000000D+00 E= 5.473836D-01
# MO Center= 2.6D-01, -3.0D-01, -1.0D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.034109 2 C s 72 -11.951347 3 C s
# 14 -10.888785 1 C s 39 7.929416 2 C s
# 45 5.643152 2 C py 109 -3.904356 4 Cl s
# 68 -3.609954 3 C s 138 -2.787570 5 O s
# 185 -2.774680 7 H s 15 2.745937 1 C px
#
# Vector 88 Occ=0.000000D+00 E= 5.552040D-01
# MO Center= 9.7D-02, -3.9D-01, 2.0D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.155293 2 C s 14 -10.150809 1 C s
# 39 -7.586063 2 C s 109 -7.350314 4 Cl s
# 10 6.648443 1 C s 45 4.589388 2 C py
# 138 -4.390279 5 O s 42 3.499702 2 C pz
# 235 3.050505 12 H s 46 -2.929247 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.764962D-01
# MO Center= 6.3D-02, 2.5D-02, 4.6D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.205680 3 C s 68 10.721695 3 C s
# 109 -8.244180 4 Cl s 43 -8.017610 2 C s
# 10 -7.224894 1 C s 225 -4.570925 11 H s
# 215 -4.296481 10 H s 45 -3.991804 2 C py
# 235 3.848705 12 H s 93 -3.689190 4 Cl s
#
# Vector 90 Occ=0.000000D+00 E= 5.816031D-01
# MO Center= 5.4D-01, -3.7D-01, -5.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.867687 2 C s 39 -7.387563 2 C s
# 14 -7.014638 1 C s 72 -6.104516 3 C s
# 13 4.477856 1 C pz 15 3.126275 1 C px
# 45 3.136586 2 C py 195 2.911927 8 H s
# 40 -2.757743 2 C px 93 2.629330 4 Cl s
#
# Vector 91 Occ=0.000000D+00 E= 5.923458D-01
# MO Center= -2.3D-02, -3.6D-01, 5.7D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.678633 3 C s 43 8.826722 2 C s
# 68 8.486275 3 C s 45 7.980904 2 C py
# 14 -7.890111 1 C s 39 -7.516004 2 C s
# 93 -5.391950 4 Cl s 215 -4.773578 10 H s
# 46 -4.723310 2 C pz 138 -4.080870 5 O s
#
# Vector 92 Occ=0.000000D+00 E= 6.029909D-01
# MO Center= 5.6D-01, -5.8D-01, 5.9D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.300815 1 C s 10 11.991356 1 C s
# 43 -7.156031 2 C s 39 -3.974647 2 C s
# 185 -3.956464 7 H s 225 -3.599359 11 H s
# 138 -3.322629 5 O s 245 -3.170472 13 H s
# 215 2.846020 10 H s 6 -2.821770 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.181583D-01
# MO Center= 3.5D-02, -3.6D-01, 1.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.880684 2 C s 14 -11.089214 1 C s
# 72 -11.013878 3 C s 39 10.425890 2 C s
# 205 -6.072831 9 H s 93 -4.205723 4 Cl s
# 10 -4.027626 1 C s 206 -3.809890 9 H s
# 109 3.658655 4 Cl s 235 -3.330032 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.271200D-01
# MO Center= 3.4D-01, -1.0D-01, -1.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.816773 1 C s 43 -9.148264 2 C s
# 68 6.643402 3 C s 46 6.101316 2 C pz
# 72 -5.644326 3 C s 93 5.176055 4 Cl s
# 17 4.072503 1 C pz 42 -3.565214 2 C pz
# 109 -3.316406 4 Cl s 75 3.284839 3 C pz
#
# Vector 95 Occ=0.000000D+00 E= 6.444716D-01
# MO Center= 3.1D-01, -5.6D-01, -3.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.231737 3 C s 43 19.077705 2 C s
# 109 6.419346 4 Cl s 14 -4.114098 1 C s
# 75 3.756883 3 C pz 215 3.574102 10 H s
# 44 3.391307 2 C px 138 -3.229845 5 O s
# 11 -2.958045 1 C px 68 -2.832663 3 C s
#
# Vector 96 Occ=0.000000D+00 E= 6.513427D-01
# MO Center= 2.1D-01, 4.9D-02, -1.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.777761 1 C s 39 5.886770 2 C s
# 72 5.521388 3 C s 10 4.502784 1 C s
# 167 -4.523564 6 O s 195 -4.210792 8 H s
# 109 -3.855393 4 Cl s 205 -2.724923 9 H s
# 93 2.616478 4 Cl s 13 -2.167747 1 C pz
#
# Vector 97 Occ=0.000000D+00 E= 6.745955D-01
# MO Center= 1.7D-01, -7.6D-02, 8.2D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.501628 1 C s 39 14.236074 2 C s
# 43 -13.881035 2 C s 72 -9.953589 3 C s
# 109 8.473493 4 Cl s 93 -4.569074 4 Cl s
# 17 4.331870 1 C pz 74 -3.986802 3 C py
# 44 -3.700885 2 C px 35 -3.351384 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.905724D-01
# MO Center= 5.2D-02, -5.6D-01, -4.1D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.873995 1 C s 167 -9.251015 6 O s
# 68 7.057697 3 C s 138 -6.630779 5 O s
# 43 5.706559 2 C s 6 -4.050335 1 C s
# 40 -3.892567 2 C px 245 3.718962 13 H s
# 72 3.285078 3 C s 45 -3.060549 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.039807D-01
# MO Center= 9.2D-03, -3.6D-01, 6.0D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.895516 3 C s 43 -17.227626 2 C s
# 39 16.450542 2 C s 68 -9.216287 3 C s
# 138 -4.886908 5 O s 109 -4.672581 4 Cl s
# 46 -4.565878 2 C pz 35 -4.413756 2 C s
# 14 -4.278550 1 C s 75 -3.895303 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.274484D-01
# MO Center= -6.2D-02, -7.0D-01, -6.2D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.148997 2 C s 14 -7.587780 1 C s
# 10 6.185840 1 C s 72 -5.185664 3 C s
# 39 -3.033096 2 C s 45 2.728921 2 C py
# 17 -2.584991 1 C pz 46 -2.243884 2 C pz
# 235 -2.245636 12 H s 163 -2.185066 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.472653D-01
# MO Center= 7.6D-04, 8.8D-02, 6.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.521226 2 C s 43 -6.775459 2 C s
# 138 -6.791145 5 O s 14 6.501882 1 C s
# 10 4.255802 1 C s 72 4.275741 3 C s
# 167 -3.997589 6 O s 235 2.968534 12 H s
# 68 2.848364 3 C s 69 -2.424847 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.158634D-01
# MO Center= -3.4D-01, -1.1D-01, 2.1D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.846093 1 C s 39 -9.804155 2 C s
# 68 5.532125 3 C s 14 5.451109 1 C s
# 72 -4.669648 3 C s 43 -4.332505 2 C s
# 6 -2.852216 1 C s 167 -2.638323 6 O s
# 93 -2.249822 4 Cl s 109 2.112357 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.389495D-01
# MO Center= -2.9D-02, 3.7D-01, 4.2D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.124461 3 C s 43 6.855608 2 C s
# 93 -6.708764 4 Cl s 138 -4.442315 5 O s
# 45 3.890010 2 C py 68 3.240229 3 C s
# 41 2.925712 2 C py 92 2.607991 4 Cl s
# 167 2.505561 6 O s 40 -2.321122 2 C px
#
# Vector 104 Occ=0.000000D+00 E= 8.518345D-01
# MO Center= 2.9D-01, -2.5D-01, -2.3D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.502944 2 C s 10 -10.561588 1 C s
# 93 -5.683282 4 Cl s 72 -3.808544 3 C s
# 35 -3.308480 2 C s 68 2.851506 3 C s
# 6 2.584875 1 C s 13 -2.480896 1 C pz
# 43 2.386742 2 C s 92 2.127331 4 Cl s
#
# Vector 105 Occ=0.000000D+00 E= 8.583135D-01
# MO Center= -3.2D-02, 1.3D-01, 2.8D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.536656 3 C s 39 -7.751354 2 C s
# 14 4.350691 1 C s 45 -3.749438 2 C py
# 43 -3.623082 2 C s 64 -3.380555 3 C s
# 167 -2.972314 6 O s 41 -2.928175 2 C py
# 71 -2.402743 3 C pz 42 -2.139425 2 C pz
#
# Vector 106 Occ=0.000000D+00 E= 9.029052D-01
# MO Center= 1.2D-01, -6.8D-01, -2.9D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.285817 1 C s 43 -6.452563 2 C s
# 72 5.750646 3 C s 39 -4.912546 2 C s
# 14 4.244809 1 C s 42 3.761760 2 C pz
# 45 -3.193231 2 C py 6 -3.120527 1 C s
# 68 -3.110975 3 C s 167 -3.089001 6 O s
#
# Vector 107 Occ=0.000000D+00 E= 9.196829D-01
# MO Center= -1.2D-01, -4.7D-01, 4.0D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.928590 2 C s 68 -5.662679 3 C s
# 10 -5.318191 1 C s 138 -5.036903 5 O s
# 45 4.183427 2 C py 43 4.044932 2 C s
# 93 3.807169 4 Cl s 134 2.773647 5 O s
# 109 -2.609835 4 Cl s 41 2.588472 2 C py
#
# Vector 108 Occ=0.000000D+00 E= 9.352599D-01
# MO Center= 3.1D-01, -5.0D-01, -3.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.584662 2 C s 72 -5.019161 3 C s
# 14 -4.206201 1 C s 40 -2.464369 2 C px
# 167 2.472309 6 O s 134 -2.418770 5 O s
# 93 2.397508 4 Cl s 11 2.088736 1 C px
# 13 1.740361 1 C pz 71 1.708058 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.875320D-01
# MO Center= -1.9D-01, -8.7D-01, -6.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.229014 2 C s 72 5.632565 3 C s
# 109 -4.478417 4 Cl s 10 -3.278030 1 C s
# 42 -3.278429 2 C pz 138 -3.168884 5 O s
# 13 -2.803378 1 C pz 41 2.640815 2 C py
# 45 2.456373 2 C py 35 -2.328212 2 C s
#
# Vector 110 Occ=0.000000D+00 E= 1.002312D+00
# MO Center= 2.9D-01, -5.0D-01, -1.8D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.368422 3 C s 10 5.189930 1 C s
# 68 -3.946809 3 C s 43 -3.813968 2 C s
# 12 -3.620732 1 C py 134 -3.383053 5 O s
# 14 3.192758 1 C s 167 -2.891496 6 O s
# 69 2.617159 3 C px 41 2.243333 2 C py
#
# Vector 111 Occ=0.000000D+00 E= 1.026592D+00
# MO Center= -1.9D-01, -5.0D-01, -5.1D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.668362 2 C s 138 -6.169532 5 O s
# 14 -3.296034 1 C s 40 -3.081564 2 C px
# 167 -3.045732 6 O s 45 2.745925 2 C py
# 109 -2.638654 4 Cl s 72 2.496420 3 C s
# 46 -2.421778 2 C pz 71 -2.123317 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.039798D+00
# MO Center= -4.1D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.693983 2 C s 14 -8.880669 1 C s
# 39 4.860093 2 C s 10 -4.735379 1 C s
# 93 -3.876835 4 Cl s 46 -3.743493 2 C pz
# 163 2.935649 6 O s 134 -2.857857 5 O s
# 40 -2.513027 2 C px 135 -2.377054 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.076741D+00
# MO Center= 3.2D-01, -4.7D-01, -1.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.054999 2 C s 43 5.021813 2 C s
# 68 -3.677185 3 C s 138 -3.016621 5 O s
# 41 2.857216 2 C py 42 -2.717456 2 C pz
# 93 2.377922 4 Cl s 11 2.364276 1 C px
# 10 -2.288950 1 C s 12 -2.220088 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088036D+00
# MO Center= -1.2D-02, -8.1D-01, -4.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.509429 2 C s 10 4.279981 1 C s
# 163 3.512196 6 O s 138 -3.327756 5 O s
# 68 -3.288378 3 C s 72 -3.237972 3 C s
# 45 -2.906578 2 C py 206 -2.889111 9 H s
# 167 -2.368782 6 O s 93 2.155701 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.100214D+00
# MO Center= 5.0D-02, -8.0D-01, -6.4D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.110526 2 C s 14 -18.921212 1 C s
# 10 -7.234168 1 C s 138 -7.225539 5 O s
# 167 6.699067 6 O s 39 6.203005 2 C s
# 72 -6.086521 3 C s 45 5.668727 2 C py
# 68 -4.574028 3 C s 134 3.469397 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103145D+00
# MO Center= 2.8D-01, -7.1D-01, -3.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.143102 1 C s 43 -7.997995 2 C s
# 10 3.833991 1 C s 134 3.043010 5 O s
# 46 2.819332 2 C pz 11 -1.991359 1 C px
# 45 -1.880963 2 C py 93 1.748583 4 Cl s
# 71 -1.603320 3 C pz 196 -1.534864 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117448D+00
# MO Center= -6.1D-01, -8.1D-01, 1.0D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.608697 2 C s 14 -7.416103 1 C s
# 138 -7.336730 5 O s 10 -3.476277 1 C s
# 45 3.461825 2 C py 39 3.136337 2 C s
# 109 -2.339997 4 Cl s 134 2.073143 5 O s
# 15 2.008401 1 C px 135 -1.867774 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122262D+00
# MO Center= 7.6D-02, -9.0D-01, -6.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.850648 2 C s 10 -6.758589 1 C s
# 68 -5.157208 3 C s 43 4.731928 2 C s
# 14 -2.761066 1 C s 134 -2.550664 5 O s
# 42 -2.156268 2 C pz 163 2.112036 6 O s
# 64 2.023139 3 C s 11 1.858557 1 C px
#
# Vector 119 Occ=0.000000D+00 E= 1.150192D+00
# MO Center= 2.7D-01, -8.4D-01, -8.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.011822 2 C s 14 9.527844 1 C s
# 163 7.893576 6 O s 10 -6.644426 1 C s
# 167 -4.206249 6 O s 138 2.995606 5 O s
# 46 2.734005 2 C pz 11 2.641744 1 C px
# 39 2.184527 2 C s 159 -1.996414 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.156158D+00
# MO Center= -2.0D-01, -6.3D-01, 4.2D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.260895 2 C s 39 3.500400 2 C s
# 41 -3.339342 2 C py 68 3.069902 3 C s
# 138 -2.439393 5 O s 10 -2.317235 1 C s
# 205 -2.005740 9 H s 71 -1.973172 3 C pz
# 163 -1.801511 6 O s 70 -1.675920 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177382D+00
# MO Center= -1.5D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.221944 2 C s 72 -9.456830 3 C s
# 10 -8.430855 1 C s 39 6.861134 2 C s
# 14 -5.503085 1 C s 68 -5.000183 3 C s
# 44 3.927310 2 C px 167 3.687412 6 O s
# 46 3.457412 2 C pz 134 -3.467574 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.190295D+00
# MO Center= -1.4D-01, -6.0D-01, -3.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.418912 2 C s 163 -6.099087 6 O s
# 72 -5.084111 3 C s 45 4.497282 2 C py
# 14 -3.604218 1 C s 134 -3.157434 5 O s
# 15 2.914728 1 C px 167 2.885042 6 O s
# 68 -2.839362 3 C s 41 2.802625 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.213283D+00
# MO Center= 2.3D-01, -5.0D-01, 1.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.236173 1 C s 10 5.040624 1 C s
# 72 4.927618 3 C s 138 -4.679444 5 O s
# 134 4.546969 5 O s 43 -4.337386 2 C s
# 39 -4.150590 2 C s 68 3.585371 3 C s
# 167 -2.590652 6 O s 235 2.417987 12 H s
#
# Vector 124 Occ=0.000000D+00 E= 1.220878D+00
# MO Center= 3.8D-01, -5.3D-01, -4.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.513038 3 C s 72 8.020527 3 C s
# 43 -5.258779 2 C s 134 -4.846851 5 O s
# 40 -4.488058 2 C px 10 3.961044 1 C s
# 71 -3.055990 3 C pz 12 -2.925575 1 C py
# 64 -2.625074 3 C s 82 -2.326036 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.226822D+00
# MO Center= 1.9D-01, -4.1D-01, 3.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.149587 1 C s 39 -5.700198 2 C s
# 40 3.405448 2 C px 68 2.811293 3 C s
# 70 2.622151 3 C py 93 -2.567043 4 Cl s
# 6 -2.540283 1 C s 41 -2.458269 2 C py
# 11 -2.378238 1 C px 14 2.246533 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.263986D+00
# MO Center= 5.2D-02, -5.9D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.524512 3 C s 43 7.002900 2 C s
# 68 -6.427645 3 C s 134 -3.482699 5 O s
# 42 3.014354 2 C pz 11 -2.629126 1 C px
# 109 2.104174 4 Cl s 225 1.818572 11 H s
# 14 -1.671764 1 C s 64 1.597610 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272725D+00
# MO Center= 3.3D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.351393 2 C s 39 4.509728 2 C s
# 138 -3.451436 5 O s 134 -3.332483 5 O s
# 40 -2.965000 2 C px 10 2.879094 1 C s
# 68 -2.757699 3 C s 14 -2.544042 1 C s
# 93 -2.168615 4 Cl s 64 1.950793 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.309307D+00
# MO Center= 2.7D-01, -3.3D-01, -3.1D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.353636 1 C s 43 -3.820867 2 C s
# 35 -2.361428 2 C s 72 2.234633 3 C s
# 46 2.191084 2 C pz 70 -2.116646 3 C py
# 58 -2.048879 2 C dzz 42 -1.879548 2 C pz
# 13 1.694607 1 C pz 68 1.695217 3 C s
#
# Vector 129 Occ=0.000000D+00 E= 1.316017D+00
# MO Center= 3.3D-01, -4.3D-01, -2.9D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.641622 3 C s 43 8.074250 2 C s
# 10 -7.779185 1 C s 14 -5.850182 1 C s
# 64 -4.059859 3 C s 71 -3.830537 3 C pz
# 72 -3.151316 3 C s 13 -2.869308 1 C pz
# 85 -2.761784 3 C dyy 6 2.567979 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321175D+00
# MO Center= 4.0D-01, -4.2D-01, -1.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.553121 1 C s 10 6.245689 1 C s
# 72 -5.708501 3 C s 43 -4.867564 2 C s
# 39 -4.125870 2 C s 41 -3.932249 2 C py
# 70 -2.953251 3 C py 109 2.899520 4 Cl s
# 13 2.869923 1 C pz 215 2.849859 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 1.365562D+00
# MO Center= 2.6D-01, -5.0D-01, -5.1D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.475983 2 C s 68 -5.306712 3 C s
# 43 -4.993573 2 C s 134 4.275779 5 O s
# 13 4.070034 1 C pz 163 3.630973 6 O s
# 42 3.444935 2 C pz 71 3.452427 3 C pz
# 12 2.876677 1 C py 167 2.803105 6 O s
#
# Vector 132 Occ=0.000000D+00 E= 1.391437D+00
# MO Center= 1.5D-01, -4.2D-01, -2.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.180963 2 C s 10 -4.616448 1 C s
# 72 -3.694785 3 C s 163 -3.689251 6 O s
# 68 3.002482 3 C s 39 2.815509 2 C s
# 6 2.617197 1 C s 29 2.373216 1 C dzz
# 167 2.360998 6 O s 195 2.198940 8 H s
#
# Vector 133 Occ=0.000000D+00 E= 1.400954D+00
# MO Center= 1.1D-01, -5.3D-01, -1.9D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.281099 1 C s 68 4.767440 3 C s
# 134 -4.168761 5 O s 6 -4.029644 1 C s
# 163 3.178473 6 O s 45 -2.901815 2 C py
# 27 -2.873920 1 C dyy 29 -2.756681 1 C dzz
# 14 2.635393 1 C s 43 -2.490554 2 C s
#
# Vector 134 Occ=0.000000D+00 E= 1.412082D+00
# MO Center= 2.3D-02, -8.1D-01, -4.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.124911 1 C s 39 -5.463486 2 C s
# 68 5.256379 3 C s 43 -5.026703 2 C s
# 14 3.163579 1 C s 163 -3.092820 6 O s
# 235 3.013378 12 H s 245 2.973852 13 H s
# 167 -2.953237 6 O s 41 -2.658357 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425487D+00
# MO Center= 1.1D-01, -8.5D-01, -4.4D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.311753 1 C s 14 9.060965 1 C s
# 72 -5.415198 3 C s 43 -4.245708 2 C s
# 68 3.211192 3 C s 167 -3.169685 6 O s
# 134 -3.122326 5 O s 6 -3.053033 1 C s
# 109 2.853737 4 Cl s 40 -2.550064 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457014D+00
# MO Center= 2.4D-01, -7.2D-01, 1.9D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.435695 3 C s 10 -4.019361 1 C s
# 194 -3.108120 8 H s 42 -2.993164 2 C pz
# 138 -2.715674 5 O s 163 -2.501761 6 O s
# 43 -2.323942 2 C s 12 2.225046 1 C py
# 27 2.140213 1 C dyy 14 2.115476 1 C s
#
# Vector 137 Occ=0.000000D+00 E= 1.463600D+00
# MO Center= 3.3D-01, -7.2D-01, 2.1D-03, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.856286 2 C s 10 4.351006 1 C s
# 68 -3.927966 3 C s 205 -3.456244 9 H s
# 11 -2.558184 1 C px 72 -2.506746 3 C s
# 206 -2.470196 9 H s 45 -2.353928 2 C py
# 194 -2.261001 8 H s 134 -2.197144 5 O s
#
# Vector 138 Occ=0.000000D+00 E= 1.469748D+00
# MO Center= -2.4D-01, -4.6D-01, 3.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.704907 3 C s 42 3.839037 2 C pz
# 235 3.607334 12 H s 39 -3.574286 2 C s
# 64 -3.260017 3 C s 138 -3.191289 5 O s
# 134 -2.929325 5 O s 82 -2.741004 3 C dxx
# 6 2.680254 1 C s 27 2.375030 1 C dyy
#
# Vector 139 Occ=0.000000D+00 E= 1.483911D+00
# MO Center= 2.8D-01, -3.4D-01, -3.7D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.955172 1 C s 72 -5.180429 3 C s
# 39 -4.893187 2 C s 11 3.308632 1 C px
# 46 2.927416 2 C pz 35 2.821603 2 C s
# 41 -2.648329 2 C py 58 2.567979 2 C dzz
# 184 -2.524817 7 H s 93 2.456944 4 Cl s
#
# Vector 140 Occ=0.000000D+00 E= 1.525370D+00
# MO Center= 8.5D-01, -1.5D-01, 4.5D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.828446 3 C s 14 4.994337 1 C s
# 39 -3.596998 2 C s 85 -3.553935 3 C dyy
# 87 -3.302345 3 C dzz 64 -3.018486 3 C s
# 215 -2.795478 10 H s 185 -2.584976 7 H s
# 10 2.435318 1 C s 82 -2.407456 3 C dxx
#
# Vector 141 Occ=0.000000D+00 E= 1.545067D+00
# MO Center= 2.9D-01, -4.2D-01, -2.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.145708 3 C s 39 -4.284403 2 C s
# 64 3.845967 3 C s 184 -3.386846 7 H s
# 24 3.343171 1 C dxx 14 -3.203117 1 C s
# 82 3.074096 3 C dxx 68 -2.868164 3 C s
# 6 2.383707 1 C s 214 -2.255412 10 H s
#
# Vector 142 Occ=0.000000D+00 E= 1.570544D+00
# MO Center= 4.8D-01, -6.3D-01, 2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.129231 3 C s 14 -6.944244 1 C s
# 39 5.283438 2 C s 45 -3.973245 2 C py
# 41 -3.906101 2 C py 205 -3.918768 9 H s
# 204 -2.983176 9 H s 109 -2.929087 4 Cl s
# 215 -2.757666 10 H s 214 -2.626512 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593432D+00
# MO Center= 1.6D-01, -5.9D-01, 8.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.426894 2 C s 10 7.532460 1 C s
# 14 7.476150 1 C s 72 -5.278679 3 C s
# 58 -4.152881 2 C dzz 35 -3.600544 2 C s
# 167 -3.214726 6 O s 53 -3.196575 2 C dxx
# 205 -2.912681 9 H s 195 -2.885923 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609382D+00
# MO Center= 1.2D-01, -5.7D-01, 9.5D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.093516 3 C s 10 9.188401 1 C s
# 43 -7.273025 2 C s 167 -4.728309 6 O s
# 138 -4.533748 5 O s 6 -4.347576 1 C s
# 24 -3.568870 1 C dxx 27 -2.712402 1 C dyy
# 29 -2.681549 1 C dzz 109 -2.690278 4 Cl s
#
# Vector 145 Occ=0.000000D+00 E= 1.618860D+00
# MO Center= 2.6D-02, -3.2D-01, 1.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.209335 2 C s 68 -9.858467 3 C s
# 43 -6.825214 2 C s 72 6.429796 3 C s
# 35 -5.691472 2 C s 56 -4.679323 2 C dyy
# 53 -4.190384 2 C dxx 41 3.717203 2 C py
# 64 3.496139 3 C s 82 3.149046 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640580D+00
# MO Center= 2.4D-01, -6.4D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.848888 2 C s 10 -16.386167 1 C s
# 35 -7.385763 2 C s 56 -6.323134 2 C dyy
# 6 5.630108 1 C s 14 5.224455 1 C s
# 58 -5.058957 2 C dzz 68 -4.615364 3 C s
# 27 4.530879 1 C dyy 53 -4.135094 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.694112D+00
# MO Center= -6.8D-02, -4.8D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.834258 1 C s 39 -8.178680 2 C s
# 204 -3.501879 9 H s 43 3.395421 2 C s
# 35 3.282816 2 C s 57 -3.230958 2 C dyz
# 56 3.094606 2 C dyy 41 -3.071877 2 C py
# 24 -2.630089 1 C dxx 42 2.515170 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.799585D+00
# MO Center= 6.0D-02, 1.6D+00, 7.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.648768 4 Cl s 72 9.379221 3 C s
# 109 -7.293225 4 Cl s 43 -6.219930 2 C s
# 122 -5.141726 4 Cl dyy 119 -5.025065 4 Cl dxx
# 124 -5.018917 4 Cl dzz 68 -4.896903 3 C s
# 10 3.546154 1 C s 64 2.732879 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860576D+00
# MO Center= -4.8D-01, -7.3D-01, -6.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.133897 2 C s 14 -6.117619 1 C s
# 39 5.329821 2 C s 68 -3.687934 3 C s
# 72 -3.064062 3 C s 41 2.732839 2 C py
# 93 2.045971 4 Cl s 45 1.862101 2 C py
# 10 -1.761741 1 C s 57 1.570273 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.916200D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.008132 1 C s 39 -2.202748 2 C s
# 72 -2.193153 3 C s 10 2.102681 1 C s
# 134 -1.640457 5 O s 6 -1.598502 1 C s
# 27 -1.563048 1 C dyy 194 1.557227 8 H s
# 55 -1.159144 2 C dxz 57 1.144540 2 C dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.006500D+00
# MO Center= -1.9D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.474841 3 C s 43 4.280648 2 C s
# 42 -2.132877 2 C pz 46 1.572699 2 C pz
# 54 -1.381774 2 C dxy 14 1.317519 1 C s
# 224 -1.161848 11 H s 74 0.980697 3 C py
# 27 0.928972 1 C dyy 39 -0.911905 2 C s
#
# Vector 152 Occ=0.000000D+00 E= 2.042302D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.727051 2 C s 10 3.929732 1 C s
# 68 -3.860948 3 C s 72 -3.716975 3 C s
# 55 2.536846 2 C dxz 24 -2.066373 1 C dxx
# 14 -2.048606 1 C s 25 -1.557991 1 C dxy
# 109 1.517874 4 Cl s 93 -1.459972 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.121326D+00
# MO Center= -8.2D-01, -7.6D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.038382 1 C s 72 3.519842 3 C s
# 39 -2.808085 2 C s 134 -2.767917 5 O s
# 54 -2.372694 2 C dxy 35 2.146045 2 C s
# 204 -1.958746 9 H s 43 1.825058 2 C s
# 135 -1.646469 5 O px 41 -1.627121 2 C py
#
# Vector 154 Occ=0.000000D+00 E= 2.178044D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.267298 6 O s 14 -1.959555 1 C s
# 26 -1.886980 1 C dxz 138 1.860360 5 O s
# 68 -1.599726 3 C s 167 1.572377 6 O s
# 55 -1.546338 2 C dxz 165 1.373225 6 O py
# 234 1.251668 12 H s 10 -1.218923 1 C s
#
# Vector 155 Occ=0.000000D+00 E= 2.232624D+00
# MO Center= 1.9D-01, -1.1D+00, -1.5D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.278307 6 O s 43 -4.670624 2 C s
# 10 -4.431896 1 C s 12 2.311561 1 C py
# 14 2.282413 1 C s 28 -2.201335 1 C dyz
# 134 1.976011 5 O s 165 1.834945 6 O py
# 166 1.833632 6 O pz 164 1.730955 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274451D+00
# MO Center= -5.8D-01, -2.2D-01, -4.5D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.173711 2 C s 39 4.659877 2 C s
# 134 -4.218540 5 O s 138 -3.679741 5 O s
# 40 -3.642271 2 C px 135 -3.041349 5 O px
# 109 -2.823469 4 Cl s 163 -2.681416 6 O s
# 68 2.556075 3 C s 234 -2.174032 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322473D+00
# MO Center= -1.2D-02, 1.3D+00, 5.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.577063 2 C s 163 2.497643 6 O s
# 244 -2.319016 13 H s 103 -1.915682 4 Cl px
# 100 1.696912 4 Cl px 134 -1.693060 5 O s
# 72 -1.544619 3 C s 14 -1.351132 1 C s
# 164 -1.276124 6 O px 106 1.259670 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329227D+00
# MO Center= -2.2D-03, -8.4D-01, -1.2D+00, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.398018 6 O s 244 -7.069714 13 H s
# 164 -4.051450 6 O px 250 -2.909819 13 H px
# 72 2.699921 3 C s 134 -2.603539 5 O s
# 167 -2.227085 6 O s 245 1.955919 13 H s
# 45 -1.643064 2 C py 10 1.578708 1 C s
#
# Vector 159 Occ=0.000000D+00 E= 2.368065D+00
# MO Center= -7.5D-01, 7.6D-03, 1.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.453648 2 C s 234 6.253054 12 H s
# 134 -5.796781 5 O s 72 -5.422112 3 C s
# 14 -3.886392 1 C s 136 -3.645148 5 O py
# 241 -2.429352 12 H py 39 -2.356979 2 C s
# 244 1.566335 13 H s 35 1.527390 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.375685D+00
# MO Center= -3.2D-02, 1.3D+00, 5.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.023649 2 C s 39 3.977775 2 C s
# 134 -3.392954 5 O s 14 2.400917 1 C s
# 244 1.975973 13 H s 105 1.892838 4 Cl pz
# 163 -1.631382 6 O s 102 -1.600935 4 Cl pz
# 72 1.530422 3 C s 41 1.291281 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424504D+00
# MO Center= 6.6D-02, 1.7D+00, 9.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.798195 2 C s 39 4.986926 2 C s
# 14 -3.444469 1 C s 68 -2.844317 3 C s
# 10 -2.666707 1 C s 134 -1.913359 5 O s
# 115 1.830332 4 Cl dxz 121 -1.351540 4 Cl dxz
# 72 -1.228756 3 C s 45 1.185080 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.447722D+00
# MO Center= -1.6D-01, 1.2D+00, 7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.165875 2 C s 134 4.478605 5 O s
# 68 -3.702725 3 C s 234 -3.647641 12 H s
# 136 2.148787 5 O py 35 -1.958591 2 C s
# 10 -1.750085 1 C s 71 1.596960 3 C pz
# 53 -1.450880 2 C dxx 45 1.438752 2 C py
#
# Vector 163 Occ=0.000000D+00 E= 2.459589D+00
# MO Center= -6.8D-02, 9.3D-01, 6.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.298764 2 C s 10 -3.158869 1 C s
# 138 -2.726910 5 O s 35 -2.697655 2 C s
# 56 -2.348561 2 C dyy 68 -2.298362 3 C s
# 72 2.007233 3 C s 58 -1.922615 2 C dzz
# 234 -1.862985 12 H s 104 1.841036 4 Cl py
#
# Vector 164 Occ=0.000000D+00 E= 2.530426D+00
# MO Center= 8.8D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.780112 2 C s 14 -2.801223 1 C s
# 138 -1.545134 5 O s 114 -1.413706 4 Cl dxy
# 45 1.306585 2 C py 120 1.242703 4 Cl dxy
# 40 -1.223170 2 C px 215 -1.200658 10 H s
# 73 1.133965 3 C px 39 1.116055 2 C s
#
# Vector 165 Occ=0.000000D+00 E= 2.606222D+00
# MO Center= 8.4D-02, 1.4D+00, 8.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.972835 2 C s 138 -2.199912 5 O s
# 10 -2.030784 1 C s 35 -1.943774 2 C s
# 68 -1.870111 3 C s 41 1.845713 2 C py
# 163 1.844383 6 O s 72 1.624187 3 C s
# 56 -1.581936 2 C dyy 123 -1.524342 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638826D+00
# MO Center= 1.5D-01, -7.6D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.974113 1 C s 43 -3.934764 2 C s
# 10 3.177981 1 C s 93 2.284458 4 Cl s
# 167 -2.253297 6 O s 184 2.072796 7 H s
# 163 1.604835 6 O s 11 -1.596222 1 C px
# 194 -1.460574 8 H s 45 -1.445062 2 C py
#
# Vector 167 Occ=0.000000D+00 E= 2.689656D+00
# MO Center= -1.9D-01, 7.9D-01, 5.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.366006 4 Cl s 43 -5.172973 2 C s
# 68 -4.653054 3 C s 14 2.917330 1 C s
# 39 2.580278 2 C s 138 2.458568 5 O s
# 134 -1.859414 5 O s 119 -1.752952 4 Cl dxx
# 124 -1.742589 4 Cl dzz 92 -1.568668 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.713283D+00
# MO Center= -6.0D-01, -2.0D-01, -4.4D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.039245 2 C s 72 -9.114029 3 C s
# 14 -8.482818 1 C s 39 -5.169508 2 C s
# 45 3.333281 2 C py 134 2.117165 5 O s
# 138 -2.081466 5 O s 93 1.830594 4 Cl s
# 15 1.650698 1 C px 68 -1.646626 3 C s
#
# Vector 169 Occ=0.000000D+00 E= 2.773173D+00
# MO Center= 5.0D-01, -4.0D-01, 6.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.256952 3 C s 214 3.164288 10 H s
# 204 -2.942464 9 H s 68 -2.762174 3 C s
# 109 -2.009329 4 Cl s 138 -2.015128 5 O s
# 43 -1.937840 2 C s 163 -1.672625 6 O s
# 41 -1.655295 2 C py 184 1.563187 7 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.807782D+00
# MO Center= 2.3D-01, -1.6D-02, 5.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.632880 11 H s 14 -2.724075 1 C s
# 69 2.478085 3 C px 194 -2.123622 8 H s
# 214 -2.019277 10 H s 71 -1.660889 3 C pz
# 163 -1.329758 6 O s 134 -1.251627 5 O s
# 39 1.230890 2 C s 244 -1.161258 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847407D+00
# MO Center= 8.3D-01, -6.5D-01, -5.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.544055 1 C s 184 3.910403 7 H s
# 68 2.922646 3 C s 43 -2.478987 2 C s
# 11 -2.171715 1 C px 41 -2.100638 2 C py
# 10 -1.791658 1 C s 204 -1.392010 9 H s
# 39 -1.368500 2 C s 183 -1.206151 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.920763D+00
# MO Center= 1.2D-01, -2.8D-01, -3.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.265652 2 C s 194 -2.594852 8 H s
# 72 -2.496341 3 C s 224 -2.433406 11 H s
# 35 -2.062128 2 C s 14 -1.816706 1 C s
# 184 1.784314 7 H s 244 -1.690722 13 H s
# 12 1.606258 1 C py 134 -1.573195 5 O s
#
# Vector 173 Occ=0.000000D+00 E= 3.012000D+00
# MO Center= 2.7D-01, -9.5D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.740085 9 H s 41 3.662756 2 C py
# 14 2.336346 1 C s 134 -2.001298 5 O s
# 214 1.670301 10 H s 56 -1.419201 2 C dyy
# 203 -1.210371 9 H s 57 1.085384 2 C dyz
# 35 -1.055977 2 C s 211 1.039244 9 H py
#
# Vector 174 Occ=0.000000D+00 E= 3.043883D+00
# MO Center= 4.5D-01, -2.8D-01, 1.1D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.891404 2 C s 14 -3.207184 1 C s
# 194 -3.184352 8 H s 10 3.026464 1 C s
# 68 -2.964990 3 C s 72 -2.696025 3 C s
# 214 2.425490 10 H s 184 -2.167085 7 H s
# 163 -2.141906 6 O s 167 2.080426 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.133696D+00
# MO Center= 2.0D-01, -7.8D-01, 1.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.593967 1 C s 204 -2.963773 9 H s
# 224 -2.922172 11 H s 167 -2.688840 6 O s
# 41 -2.455370 2 C py 14 2.383137 1 C s
# 72 -2.299908 3 C s 68 2.234093 3 C s
# 138 -2.013581 5 O s 43 1.921621 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190680D+00
# MO Center= 1.2D-01, -2.9D-01, 7.3D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.472285 5 O s 214 -2.479183 10 H s
# 43 2.076002 2 C s 138 -1.991859 5 O s
# 69 1.685128 3 C px 224 1.550415 11 H s
# 151 -1.285886 5 O dyy 153 -1.141732 5 O dzz
# 73 -1.028898 3 C px 148 -1.005082 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201913D+00
# MO Center= 4.5D-01, -7.9D-01, -7.8D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.710030 2 C s 14 5.602758 1 C s
# 163 5.438615 6 O s 39 3.847122 2 C s
# 167 -3.166209 6 O s 68 -2.865264 3 C s
# 10 -2.139009 1 C s 177 -1.702807 6 O dxx
# 194 -1.670251 8 H s 138 1.575404 5 O s
#
# Vector 178 Occ=0.000000D+00 E= 3.274774D+00
# MO Center= 3.8D-01, -7.2D-01, -7.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.232851 2 C s 163 -4.987476 6 O s
# 14 -4.454332 1 C s 72 -3.478822 3 C s
# 167 3.107476 6 O s 214 -1.633877 10 H s
# 204 -1.568012 9 H s 177 1.403842 6 O dxx
# 244 1.373389 13 H s 180 1.193985 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.302293D+00
# MO Center= -5.4D-01, -5.3D-01, -7.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.909076 5 O s 43 5.246760 2 C s
# 138 -5.198367 5 O s 14 -2.298655 1 C s
# 151 -2.124289 5 O dyy 153 -2.046916 5 O dzz
# 163 2.012528 6 O s 148 -1.971515 5 O dxx
# 10 -1.947728 1 C s 184 1.926571 7 H s
#
# Vector 180 Occ=0.000000D+00 E= 3.350924D+00
# MO Center= 4.3D-01, 2.5D-02, 5.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.483349 3 C py 42 2.453284 2 C pz
# 134 -2.161408 5 O s 10 2.105855 1 C s
# 66 1.675544 3 C py 41 1.607107 2 C py
# 104 1.587297 4 Cl py 39 1.528607 2 C s
# 86 -1.491825 3 C dyz 163 -1.480956 6 O s
#
# Vector 181 Occ=0.000000D+00 E= 3.368689D+00
# MO Center= 4.1D-01, -2.5D-01, 3.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.659589 6 O s 68 -3.648872 3 C s
# 72 -3.077077 3 C s 10 -2.870344 1 C s
# 214 -2.667043 10 H s 64 2.237943 3 C s
# 194 2.066097 8 H s 224 -2.062009 11 H s
# 82 2.027954 3 C dxx 14 1.919810 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.407586D+00
# MO Center= 4.0D-01, -4.5D-01, -1.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.657150 1 C s 43 -3.123648 2 C s
# 13 2.822053 1 C pz 163 2.651543 6 O s
# 39 -2.414489 2 C s 68 -2.426008 3 C s
# 14 2.291137 1 C s 64 2.143299 3 C s
# 42 2.094234 2 C pz 72 1.820277 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.458038D+00
# MO Center= 4.0D-01, -3.7D-01, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.714917 2 C s 163 -4.871610 6 O s
# 14 -3.756528 1 C s 72 -1.950467 3 C s
# 184 1.597184 7 H s 138 -1.585811 5 O s
# 28 1.317576 1 C dyz 45 1.208312 2 C py
# 39 -1.183960 2 C s 167 1.181016 6 O s
#
# Vector 184 Occ=0.000000D+00 E= 3.484561D+00
# MO Center= 1.5D-01, -5.5D-01, 3.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.211618 5 O s 43 -3.042875 2 C s
# 40 2.562715 2 C px 163 2.556947 6 O s
# 14 2.273332 1 C s 39 -1.865569 2 C s
# 135 1.752847 5 O px 36 1.707133 2 C px
# 214 1.708191 10 H s 72 1.528435 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.498853D+00
# MO Center= 3.0D-01, -3.1D-01, 5.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.917861 5 O s 138 -1.504435 5 O s
# 39 -1.348495 2 C s 41 1.339755 2 C py
# 163 -1.295941 6 O s 72 1.242194 3 C s
# 184 1.186725 7 H s 204 1.184981 9 H s
# 135 1.158854 5 O px 86 1.114170 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509078D+00
# MO Center= 4.5D-01, -3.4D-01, 1.3D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.832554 3 C s 43 3.791580 2 C s
# 68 2.610111 3 C s 224 -2.597544 11 H s
# 42 -2.053459 2 C pz 65 -1.672631 3 C px
# 25 -1.529710 1 C dxy 10 -1.497974 1 C s
# 11 1.458729 1 C px 69 -1.341645 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.531401D+00
# MO Center= 3.6D-01, -3.0D-01, 4.7D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.473959 1 C s 134 2.438359 5 O s
# 204 2.433675 9 H s 72 -2.343480 3 C s
# 214 2.245322 10 H s 35 -1.967535 2 C s
# 138 -1.797469 5 O s 83 1.629340 3 C dxy
# 64 -1.562753 3 C s 69 -1.459676 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.564020D+00
# MO Center= 4.1D-01, -5.6D-01, -2.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.149917 1 C s 163 3.028279 6 O s
# 39 -2.914547 2 C s 43 -2.442049 2 C s
# 194 2.279527 8 H s 13 2.130871 1 C pz
# 68 2.129313 3 C s 224 2.005221 11 H s
# 71 -1.961231 3 C pz 184 -1.913755 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597568D+00
# MO Center= 4.9D-01, -4.0D-01, -1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.312255 3 C s 194 2.706479 8 H s
# 12 -2.113524 1 C py 39 2.022723 2 C s
# 8 -1.827702 1 C py 41 1.766578 2 C py
# 68 -1.600546 3 C s 109 -1.506913 4 Cl s
# 14 -1.424263 1 C s 71 1.429453 3 C pz
#
# Vector 190 Occ=0.000000D+00 E= 3.627705D+00
# MO Center= 3.5D-01, -5.1D-01, -1.6D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.147534 2 C s 10 -3.730203 1 C s
# 55 -2.242516 2 C dxz 42 -1.904838 2 C pz
# 163 1.791398 6 O s 35 -1.763495 2 C s
# 41 1.600922 2 C py 28 -1.576209 1 C dyz
# 204 1.457639 9 H s 69 1.365547 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.643009D+00
# MO Center= 2.7D-01, -6.8D-01, -3.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.745618 2 C s 10 6.476427 1 C s
# 43 -4.672085 2 C s 14 3.613125 1 C s
# 6 -3.418642 1 C s 68 3.192101 3 C s
# 167 -2.779734 6 O s 194 2.765359 8 H s
# 57 -2.696864 2 C dyz 41 -2.473338 2 C py
#
# Vector 192 Occ=0.000000D+00 E= 3.670359D+00
# MO Center= 3.3D-01, -7.3D-01, -6.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.186385 1 C s 55 -2.158529 2 C dxz
# 7 1.665458 1 C px 40 1.661719 2 C px
# 72 -1.649927 3 C s 13 -1.545495 1 C pz
# 29 -1.441015 1 C dzz 42 -1.445367 2 C pz
# 38 -1.190414 2 C pz 37 1.030703 2 C py
#
# Vector 193 Occ=0.000000D+00 E= 3.675558D+00
# MO Center= 1.3D-01, -7.4D-01, -7.6D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.326699 5 O s 43 2.211533 2 C s
# 54 -1.870275 2 C dxy 163 -1.744322 6 O s
# 184 1.717545 7 H s 58 1.686683 2 C dzz
# 24 -1.543557 1 C dxx 26 1.497124 1 C dxz
# 68 -1.352195 3 C s 14 -1.210319 1 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.685950D+00
# MO Center= 5.1D-01, -4.0D-01, 1.7D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.964884 3 C s 14 2.028013 1 C s
# 57 -1.580916 2 C dyz 72 -1.457893 3 C s
# 224 -1.422209 11 H s 25 1.301597 1 C dxy
# 71 -1.254732 3 C pz 163 1.256205 6 O s
# 10 -1.157555 1 C s 184 1.157840 7 H s
#
# Vector 195 Occ=0.000000D+00 E= 3.710889D+00
# MO Center= 1.8D-01, -6.1D-01, 8.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.219683 10 H s 57 2.155071 2 C dyz
# 43 1.974082 2 C s 194 1.795206 8 H s
# 84 -1.668648 3 C dxz 54 -1.588008 2 C dxy
# 224 -1.514418 11 H s 65 -1.441760 3 C px
# 14 -1.366476 1 C s 82 -1.281512 3 C dxx
#
# Vector 196 Occ=0.000000D+00 E= 3.738860D+00
# MO Center= 1.4D-01, -5.4D-01, -4.5D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.710856 9 H s 56 -3.671591 2 C dyy
# 134 -3.650097 5 O s 39 3.630813 2 C s
# 184 2.634757 7 H s 35 -2.451313 2 C s
# 24 -1.979140 1 C dxx 43 1.819322 2 C s
# 40 -1.742499 2 C px 7 -1.540859 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.820119D+00
# MO Center= -1.1D-01, -3.6D-01, -3.4D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.804204 2 C s 58 -1.871894 2 C dzz
# 25 1.383769 1 C dxy 214 1.390561 10 H s
# 35 -1.321546 2 C s 83 1.321121 3 C dxy
# 65 -1.292494 3 C px 40 -1.260690 2 C px
# 224 -1.190354 11 H s 69 -1.183705 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.860752D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.059145 2 C s 14 4.035708 1 C s
# 39 -2.747355 2 C s 10 2.432274 1 C s
# 72 -1.549340 3 C s 109 1.238505 4 Cl s
# 17 1.174076 1 C pz 248 0.900882 13 H py
# 42 0.876825 2 C pz 194 -0.744347 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.883582D+00
# MO Center= -2.0D-01, -3.4D-01, 1.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.180877 3 C s 43 -1.899841 2 C s
# 72 1.884146 3 C s 14 -1.799683 1 C s
# 39 -1.589073 2 C s 54 1.380721 2 C dxy
# 64 -1.283917 3 C s 28 -1.091116 1 C dyz
# 57 1.047594 2 C dyz 204 1.013739 9 H s
#
# Vector 200 Occ=0.000000D+00 E= 3.911493D+00
# MO Center= 1.7D-01, -2.7D-01, 1.9D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.868685 2 C s 39 2.636364 2 C s
# 72 -2.324426 3 C s 68 -1.883967 3 C s
# 14 -1.665773 1 C s 134 -1.618777 5 O s
# 205 -0.967116 9 H s 58 -0.947842 2 C dzz
# 69 0.834327 3 C px 163 0.834517 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.952485D+00
# MO Center= 5.7D-01, -2.5D-01, 9.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.732763 2 C s 14 -2.324352 1 C s
# 72 -1.970587 3 C s 39 1.520982 2 C s
# 69 -1.254384 3 C px 138 -1.124158 5 O s
# 41 -1.073539 2 C py 205 -1.012770 9 H s
# 44 0.907609 2 C px 215 0.851598 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.987540D+00
# MO Center= 7.2D-01, -3.2D-01, -4.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.976558 2 C s 72 -2.368308 3 C s
# 39 0.874708 2 C s 163 0.857091 6 O s
# 45 0.813678 2 C py 195 -0.806990 8 H s
# 25 0.774733 1 C dxy 191 -0.751553 7 H py
# 188 0.747665 7 H py 13 -0.718437 1 C pz
#
# Vector 203 Occ=0.000000D+00 E= 4.028156D+00
# MO Center= 6.7D-01, -5.3D-01, -2.4D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.097892 2 C s 72 -1.749802 3 C s
# 204 -1.330949 9 H s 41 -1.251988 2 C py
# 205 -0.981098 9 H s 10 0.975531 1 C s
# 12 0.860234 1 C py 69 -0.843904 3 C px
# 163 -0.823589 6 O s 215 0.816152 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.048328D+00
# MO Center= -1.5D-01, -5.7D-01, 2.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.049717 2 C s 72 -3.311271 3 C s
# 134 -2.457322 5 O s 40 -2.107263 2 C px
# 14 -2.067524 1 C s 10 1.986945 1 C s
# 41 -1.557662 2 C py 39 -1.409147 2 C s
# 135 -1.161073 5 O px 204 -1.126958 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080228D+00
# MO Center= 1.6D-01, -7.5D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.898268 3 C s 43 -2.803948 2 C s
# 39 -1.958508 2 C s 10 1.864097 1 C s
# 42 1.660646 2 C pz 11 -1.424824 1 C px
# 109 -1.148780 4 Cl s 184 1.044025 7 H s
# 163 0.991069 6 O s 224 -0.968726 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.101209D+00
# MO Center= 1.6D-01, -5.3D-01, -1.1D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -1.774557 2 C s 14 1.738397 1 C s
# 39 -1.461552 2 C s 68 1.372175 3 C s
# 72 1.307267 3 C s 36 0.959560 2 C px
# 224 -0.941313 11 H s 70 -0.828208 3 C py
# 135 0.810487 5 O px 93 0.798949 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.125990D+00
# MO Center= -5.3D-02, -8.2D-01, -1.1D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.272694 1 C s 10 2.003433 1 C s
# 72 -1.614463 3 C s 184 1.300035 7 H s
# 12 1.142478 1 C py 194 -1.089220 8 H s
# 46 1.045408 2 C pz 68 -0.978813 3 C s
# 204 -0.936271 9 H s 24 -0.844051 1 C dxx
#
# Vector 208 Occ=0.000000D+00 E= 4.162690D+00
# MO Center= 4.9D-01, -4.1D-01, 3.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.824923 3 C s 39 -2.196134 2 C s
# 71 -1.813010 3 C pz 163 -1.667825 6 O s
# 134 1.487016 5 O s 64 -1.369983 3 C s
# 72 -1.353762 3 C s 93 -1.340267 4 Cl s
# 82 -1.138445 3 C dxx 13 -1.083846 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.194241D+00
# MO Center= 4.1D-01, -5.9D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.446639 1 C s 39 -2.825684 2 C s
# 68 2.244057 3 C s 11 -1.819446 1 C px
# 72 1.615513 3 C s 12 -1.550974 1 C py
# 163 -1.379442 6 O s 204 -1.358502 9 H s
# 35 1.336206 2 C s 6 -1.145783 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201441D+00
# MO Center= -1.7D-01, -7.7D-01, 1.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.892203 1 C s 43 -2.014507 2 C s
# 235 1.558504 12 H s 42 -1.372082 2 C pz
# 41 -1.144055 2 C py 46 1.096717 2 C pz
# 234 -1.025548 12 H s 224 0.997047 11 H s
# 136 0.974757 5 O py 212 0.925338 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.228793D+00
# MO Center= 4.6D-01, -1.7D-01, 5.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.427046 3 C s 68 2.339256 3 C s
# 10 -1.946577 1 C s 14 -1.814404 1 C s
# 39 -1.459233 2 C s 109 -1.238577 4 Cl s
# 163 1.105719 6 O s 134 1.011337 5 O s
# 40 0.977626 2 C px 204 -0.979234 9 H s
#
# Vector 212 Occ=0.000000D+00 E= 4.251343D+00
# MO Center= -1.3D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.147591 3 C s 14 2.004851 1 C s
# 163 1.899140 6 O s 245 -1.841257 13 H s
# 12 1.497615 1 C py 109 1.327776 4 Cl s
# 41 -1.206029 2 C py 235 -1.131779 12 H s
# 13 0.970502 1 C pz 177 -0.958132 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.286406D+00
# MO Center= -7.9D-01, -7.3D-01, -3.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.716073 2 C s 134 3.302327 5 O s
# 39 -2.645325 2 C s 14 -2.133004 1 C s
# 72 -1.933856 3 C s 204 -1.375308 9 H s
# 40 1.362764 2 C px 41 -1.197344 2 C py
# 235 -1.139188 12 H s 93 -1.114114 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.296979D+00
# MO Center= 1.4D-01, -1.0D-01, -6.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.504245 2 C s 39 4.462812 2 C s
# 41 3.066565 2 C py 35 -2.270034 2 C s
# 72 -2.106848 3 C s 14 -2.073554 1 C s
# 204 1.784983 9 H s 45 1.747787 2 C py
# 68 -1.710014 3 C s 56 -1.643477 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.343903D+00
# MO Center= 1.1D-01, -1.0D+00, -3.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.065550 3 C s 14 -2.294097 1 C s
# 68 1.564185 3 C s 184 1.456247 7 H s
# 42 -1.278411 2 C pz 39 1.129173 2 C s
# 38 1.051886 2 C pz 11 -1.020858 1 C px
# 235 -0.996974 12 H s 109 -0.987951 4 Cl s
#
# Vector 216 Occ=0.000000D+00 E= 4.575646D+00
# MO Center= 1.1D-01, 1.6D+00, 8.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.966173 4 Cl s 92 6.349590 4 Cl s
# 119 -4.470148 4 Cl dxx 124 -4.453269 4 Cl dzz
# 122 -4.415263 4 Cl dyy 109 -3.973815 4 Cl s
# 91 -3.682663 4 Cl s 113 -3.138421 4 Cl dxx
# 116 -3.133860 4 Cl dyy 118 -3.145362 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.606636D+00
# MO Center= 5.3D-01, -3.5D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.278366 4 Cl s 72 -2.947839 3 C s
# 43 -2.078443 2 C s 68 -2.002814 3 C s
# 92 1.557551 4 Cl s 205 1.375054 9 H s
# 215 1.267107 10 H s 124 -1.246903 4 Cl dzz
# 119 -1.178684 4 Cl dxx 41 1.151697 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803083D+00
# MO Center= 6.0D-01, -3.7D-01, 5.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.790654 3 C s 14 -2.374154 1 C s
# 109 -1.582521 4 Cl s 43 -1.570938 2 C s
# 38 -1.513305 2 C pz 42 -1.052354 2 C pz
# 67 -0.938438 3 C pz 215 -0.913844 10 H s
# 6 -0.895903 1 C s 9 -0.858770 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.948982D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.042288 2 C s 72 -3.319972 3 C s
# 39 -1.599254 2 C s 14 -1.570222 1 C s
# 205 -1.428095 9 H s 37 1.213573 2 C py
# 68 1.142318 3 C s 206 -1.098887 9 H s
# 109 1.059478 4 Cl s 10 1.031237 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036197D+00
# MO Center= 4.9D-01, -2.7D-01, 3.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -1.091248 2 C s 10 0.996657 1 C s
# 65 -0.881798 3 C px 184 -0.815303 7 H s
# 224 -0.755531 11 H s 43 0.666475 2 C s
# 7 0.654851 1 C px 68 0.654932 3 C s
# 229 0.636265 11 H pz 217 -0.627045 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089787D+00
# MO Center= 4.7D-01, -9.8D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.150683 2 C s 14 -1.291418 1 C s
# 72 -1.199376 3 C s 134 -0.909887 5 O s
# 161 -0.829150 6 O py 162 0.776328 6 O pz
# 45 0.771348 2 C py 17 -0.762209 1 C pz
# 163 -0.714339 6 O s 214 0.717373 10 H s
#
# Vector 222 Occ=0.000000D+00 E= 5.133219D+00
# MO Center= 5.4D-01, -9.2D-01, -8.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.172607 2 C s 196 1.113757 8 H s
# 72 1.067271 3 C s 10 -0.994238 1 C s
# 15 0.908590 1 C px 14 -0.882553 1 C s
# 16 -0.884272 1 C py 44 -0.882794 2 C px
# 46 -0.861964 2 C pz 161 0.863911 6 O py
#
# Vector 223 Occ=0.000000D+00 E= 5.188830D+00
# MO Center= -1.1D+00, -7.2D-01, -8.4D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.936862 1 C s 68 1.539358 3 C s
# 133 -1.544942 5 O pz 46 1.479298 2 C pz
# 129 1.174133 5 O pz 137 1.160867 5 O pz
# 42 -1.042381 2 C pz 45 0.775650 2 C py
# 10 -0.765146 1 C s 109 -0.753823 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.588473D+00
# MO Center= -1.2D+00, -7.3D-01, 3.5D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.521898 2 C s 131 1.546451 5 O px
# 134 -1.423397 5 O s 35 -1.287539 2 C s
# 53 -1.229322 2 C dxx 72 1.182117 3 C s
# 127 -1.054458 5 O px 36 0.949562 2 C px
# 132 0.903998 5 O py 148 0.834423 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617501D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.049895 1 C s 39 -1.372486 2 C s
# 162 1.265185 6 O pz 161 1.070072 6 O py
# 8 0.912365 1 C py 138 -0.872470 5 O s
# 158 -0.870322 6 O pz 6 -0.805051 1 C s
# 177 0.766505 6 O dxx 57 0.755536 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.990792D+00
# MO Center= -7.5D-01, -9.8D-01, -8.8D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.739445 2 C s 72 -2.016488 3 C s
# 39 -1.560949 2 C s 132 -1.342552 5 O py
# 160 -1.272649 6 O px 41 -1.207054 2 C py
# 234 1.126971 12 H s 204 -1.061342 9 H s
# 151 -1.049229 5 O dyy 244 -0.975550 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.010989D+00
# MO Center= -6.0D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.962891 2 C s 160 -1.467299 6 O px
# 244 -1.352995 13 H s 234 -1.254124 12 H s
# 132 1.191951 5 O py 177 0.989883 6 O dxx
# 56 -0.962528 2 C dyy 156 0.871319 6 O px
# 151 0.767089 5 O dyy 14 0.754324 1 C s
#
# Vector 228 Occ=0.000000D+00 E= 6.918927D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.831248 2 C s 14 -2.018636 1 C s
# 10 -1.324633 1 C s 146 1.296215 5 O dyz
# 172 -1.063637 6 O dxy 72 -0.931944 3 C s
# 173 0.892751 6 O dxz 152 -0.813542 5 O dyz
# 41 0.801972 2 C py 45 0.792884 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.957264D+00
# MO Center= -6.7D-01, -1.2D+00, -9.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.405015 5 O dyz 43 1.209712 2 C s
# 39 1.163565 2 C s 72 -1.101359 3 C s
# 172 1.028905 6 O dxy 152 -0.905345 5 O dyz
# 173 -0.884021 6 O dxz 10 -0.819385 1 C s
# 178 -0.653164 6 O dxy 57 0.577434 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.034034D+00
# MO Center= -6.4D-01, -1.2D+00, -9.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.388185 3 C s 144 1.275906 5 O dxz
# 10 -1.235050 1 C s 150 -0.911822 5 O dxz
# 43 -0.660022 2 C s 55 -0.633275 2 C dxz
# 172 -0.588467 6 O dxy 39 0.577943 2 C s
# 176 0.575540 6 O dzz 174 -0.559829 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.056041D+00
# MO Center= -4.6D-01, -1.3D+00, -1.2D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.105993 1 C s 134 -1.060385 5 O s
# 144 -1.003740 5 O dxz 14 0.955125 1 C s
# 42 -0.807149 2 C pz 150 0.711591 5 O dxz
# 176 0.679988 6 O dzz 174 -0.670228 6 O dyy
# 72 -0.595121 3 C s 6 -0.510524 1 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.127834D+00
# MO Center= -1.1D+00, -8.9D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.730726 2 C s 134 1.645667 5 O s
# 143 -1.441229 5 O dxy 43 -1.370966 2 C s
# 234 -1.220847 12 H s 136 1.149429 5 O py
# 149 1.103882 5 O dxy 10 -1.017847 1 C s
# 35 -0.896916 2 C s 54 0.861308 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.173561D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.940674 6 O s 14 -1.630705 1 C s
# 43 1.365045 2 C s 173 1.167823 6 O dxz
# 144 1.124314 5 O dxz 244 -0.995961 13 H s
# 175 -0.893663 6 O dyz 179 -0.896792 6 O dxz
# 164 -0.885743 6 O px 150 -0.873460 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.272251D+00
# MO Center= 1.6D-01, -1.6D+00, -2.0D+00, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.390313 6 O s 43 -1.951126 2 C s
# 175 -1.540172 6 O dyz 181 1.421446 6 O dyz
# 6 -1.297884 1 C s 244 -1.198705 13 H s
# 14 1.146251 1 C s 166 1.104281 6 O pz
# 165 1.073406 6 O py 10 -0.949786 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299362D+00
# MO Center= -1.2D+00, -8.4D-01, -2.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.429938 5 O s 43 -2.187816 2 C s
# 135 1.424946 5 O px 40 1.342717 2 C px
# 234 -1.316699 12 H s 35 -1.240349 2 C s
# 153 -1.115752 5 O dzz 143 1.073840 5 O dxy
# 138 1.024417 5 O s 68 -0.975089 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.488151D+00
# MO Center= -1.2D+00, -8.7D-01, -2.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.604068 2 C s 234 -1.787750 12 H s
# 138 -1.769470 5 O s 135 -1.477108 5 O px
# 39 1.405331 2 C s 136 1.346031 5 O py
# 40 -1.122683 2 C px 151 1.113172 5 O dyy
# 14 -1.027942 1 C s 145 -1.020771 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.496353D+00
# MO Center= 1.7D-03, -1.5D+00, -1.8D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.147532 2 C s 244 1.940899 13 H s
# 164 1.641390 6 O px 72 -1.462121 3 C s
# 14 -1.301321 1 C s 171 1.063577 6 O dxx
# 177 -1.063087 6 O dxx 10 -1.044821 1 C s
# 250 0.963136 13 H px 45 0.920141 2 C py
#
# Vector 238 Occ=0.000000D+00 E= 8.756817D+00
# MO Center= 4.8D-01, 6.9D-02, 1.2D+00, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.092427 3 C s 64 6.011346 3 C s
# 76 -3.133331 3 C dxx 79 -3.126658 3 C dyy
# 81 -3.121141 3 C dzz 82 -2.756118 3 C dxx
# 87 -2.739155 3 C dzz 85 -2.688642 3 C dyy
# 10 -2.043099 1 C s 43 -1.920856 2 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839904D+00
# MO Center= 3.3D-01, -7.1D-01, -4.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.722824 2 C s 10 7.519045 1 C s
# 6 3.666877 1 C s 35 -3.564512 2 C s
# 68 2.947855 3 C s 56 2.349823 2 C dyy
# 27 -2.308190 1 C dyy 53 2.284816 2 C dxx
# 18 -2.232166 1 C dxx 21 -2.240491 1 C dyy
#
# Vector 240 Occ=0.000000D+00 E= 8.843839D+00
# MO Center= 3.0D-01, -7.4D-01, -4.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.741455 2 C s 10 5.014556 1 C s
# 6 4.323711 1 C s 14 4.175007 1 C s
# 43 -4.195795 2 C s 35 3.894687 2 C s
# 56 -2.510427 2 C dyy 58 -2.392225 2 C dzz
# 47 -2.369904 2 C dxx 52 -2.375760 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434100D+01
# MO Center= 7.5D-02, 1.9D+00, 9.3D-01, r^2= 3.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.352417 4 Cl s 92 4.869098 4 Cl s
# 90 -3.142702 4 Cl s 113 -2.636782 4 Cl dxx
# 116 -2.644128 4 Cl dyy 118 -2.636449 4 Cl dzz
# 119 -2.111049 4 Cl dxx 124 -2.111710 4 Cl dzz
# 122 -2.077785 4 Cl dyy 109 -1.632622 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776738D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.704823 6 O s 163 6.199959 6 O s
# 43 -5.205607 2 C s 14 5.005010 1 C s
# 174 -3.307747 6 O dyy 176 -3.305666 6 O dzz
# 171 -3.287889 6 O dxx 167 -3.119614 6 O s
# 182 -2.720655 6 O dzz 180 -2.706422 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781881D+01
# MO Center= -1.4D+00, -7.6D-01, 6.8D-03, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.626086 5 O s 134 6.568658 5 O s
# 43 5.854931 2 C s 138 -3.905621 5 O s
# 142 -3.304776 5 O dxx 147 -3.314240 5 O dzz
# 145 -3.297258 5 O dyy 14 -3.020971 1 C s
# 148 -2.796695 5 O dxx 153 -2.776335 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602168D+01
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.227263 4 Cl px 94 3.202105 4 Cl px
# 100 -2.306569 4 Cl px 103 1.267347 4 Cl px
# 99 -1.155591 4 Cl pz 96 -1.146579 4 Cl pz
# 102 0.826039 4 Cl pz 106 -0.619210 4 Cl px
# 98 0.473785 4 Cl py 95 0.470133 4 Cl py
#
# Vector 245 Occ=0.000000D+00 E= 2.615005D+01
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.475228 2 C s 99 -3.265707 4 Cl pz
# 96 -3.243992 4 Cl pz 102 2.355760 4 Cl pz
# 72 -2.023898 3 C s 14 -1.851232 1 C s
# 39 -1.840385 2 C s 105 -1.330098 4 Cl pz
# 97 -1.113646 4 Cl px 94 -1.106315 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717765D+01
# MO Center= 8.5D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.520841 4 Cl py 98 3.510808 4 Cl py
# 101 -2.751386 4 Cl py 104 2.017143 4 Cl py
# 39 1.760755 2 C s 68 1.753004 3 C s
# 93 -1.148508 4 Cl s 70 0.901936 3 C py
# 92 0.782902 4 Cl s 10 -0.719117 1 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.504437D+01
# MO Center= 4.2D-01, -2.5D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.710797 3 C s 64 5.186003 3 C s
# 39 4.341193 2 C s 60 -4.226087 3 C s
# 43 -3.499915 2 C s 14 3.061489 1 C s
# 85 -2.877376 3 C dyy 87 -2.720962 3 C dzz
# 82 -2.706966 3 C dxx 79 -2.612568 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550716D+01
# MO Center= 5.0D-01, -6.4D-01, -7.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.330899 1 C s 39 6.822168 2 C s
# 6 4.685522 1 C s 2 -3.861409 1 C s
# 68 -3.625810 3 C s 14 3.565515 1 C s
# 43 -3.062026 2 C s 24 -2.666410 1 C dxx
# 29 -2.663821 1 C dzz 27 -2.485812 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587646D+01
# MO Center= 1.9D-01, -7.2D-01, -1.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.647462 2 C s 10 -7.072559 1 C s
# 68 -3.860018 3 C s 31 -3.747916 2 C s
# 35 3.760133 2 C s 56 -3.021077 2 C dyy
# 53 -2.888969 2 C dxx 58 -2.835643 2 C dzz
# 2 2.434817 1 C s 50 -2.323422 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731090D+01
# MO Center= 8.7D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.937823 6 O s 159 5.145639 6 O s
# 14 4.832011 1 C s 43 -4.507480 2 C s
# 155 -4.180543 6 O s 167 -3.252440 6 O s
# 154 2.607826 6 O s 180 -2.374718 6 O dyy
# 182 -2.383016 6 O dzz 177 -2.355874 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771871D+01
# MO Center= -1.3D+00, -8.2D-01, -1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.503312 2 C s 134 6.476513 5 O s
# 130 5.107797 5 O s 14 -4.378944 1 C s
# 138 -4.258789 5 O s 126 -4.212706 5 O s
# 125 2.614838 5 O s 148 -2.509487 5 O dxx
# 151 -2.466637 5 O dyy 153 -2.471636 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211141D+02
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766591 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201009 4 Cl s
# 92 1.088530 4 Cl s 91 0.776493 4 Cl s
# 113 -0.623580 4 Cl dxx 116 -0.624981 4 Cl dyy
# 118 -0.623503 4 Cl dzz 119 -0.469043 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.04366093 y = 0.10909440 z = 0.04812971
#
# moments of inertia (a.u.)
# ------------------
# 1222.583674264473 -43.041639434181 21.327906093276
# -43.041639434181 722.562980809280 -447.595489246237
# 21.327906093276 -447.595489246237 868.447337492233
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.218625 0.653611 0.653611 -1.088598
# 1 0 1 0 0.137554 -0.292411 -0.292411 0.722376
# 1 0 0 1 0.600759 -0.342129 -0.342129 1.285016
#
# 2 2 0 0 -31.924016 -70.140619 -70.140619 108.357222
# 2 1 1 0 -1.127167 -10.613944 -10.613944 20.100722
# 2 1 0 1 2.887462 5.779668 5.779668 -8.671875
# 2 0 2 0 -36.666611 -192.857336 -192.857336 349.048062
# 2 0 1 1 -3.905571 -114.689189 -114.689189 225.472808
# 2 0 0 2 -34.587731 -164.395226 -164.395226 294.202721
#
# Line search:
# step= 1.00 grad=-2.4D-07 hess= 1.1D-07 energy= -729.302492 mode=accept
# new step= 1.00 predicted energy= -729.302492
#
# --------
# Step 15
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.66343390 -0.65888134 -1.15665823
# 2 C 6.0000 -0.03561077 -0.82570160 0.19045455
# 3 C 6.0000 0.46731831 0.10378123 1.28150539
# 4 Cl 17.0000 0.07578001 1.85287029 0.92818011
# 5 O 8.0000 -1.45014523 -0.74695508 0.02766631
# 6 O 8.0000 0.21062564 -1.63086903 -2.08447429
# 7 H 1.0000 1.73754483 -0.81066620 -1.04405500
# 8 H 1.0000 0.50274672 0.35460428 -1.53846049
# 9 H 1.0000 0.15167071 -1.84432558 0.54116426
# 10 H 1.0000 1.54641112 0.04817282 1.39106328
# 11 H 1.0000 -0.01482090 -0.11455445 2.22840633
# 12 H 1.0000 -1.68975512 0.18399158 -0.06016431
# 13 H 1.0000 -0.75281042 -1.62634952 -2.05436119
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.5211035983
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -1.0885975050 0.7223756372 1.2850160409
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 5333.7
# Time prior to 1st pass: 5333.7
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024916571 -1.04D+03 3.80D-06 2.11D-07 5367.2
# d= 0,ls=0.0,diis 2 -729.3024916177 3.94D-08 5.83D-06 6.27D-07 5400.6
#
#
# Total DFT energy = -729.302491617683
# One electron energy = -1616.317128146854
# Coulomb energy = 641.870512094474
# Exchange-Corr. energy = -64.376979163614
# Nuclear repulsion energy = 309.521103598312
#
# Numeric. integr. density = 57.999969402842
#
# Total iterative time = 66.9s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015598D+02
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915258D+01
# MO Center= -1.5D+00, -7.5D-01, 2.8D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463244 5 O s
# 134 0.037246 5 O s 43 0.034876 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913384D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.038165 2 C s 14 0.034363 1 C s
# 163 0.034530 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025359D+01
# MO Center= 4.5D-01, 7.5D-02, 1.2D+00, r^2= 9.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.556235 3 C s 60 0.446049 3 C s
# 30 0.100409 2 C s 31 0.080525 2 C s
# 68 0.065159 3 C s 64 0.029716 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025291D+01
# MO Center= -2.0D-02, -8.0D-01, 2.2D-01, r^2= 9.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.556332 2 C s 31 0.445764 2 C s
# 59 -0.100464 3 C s 39 0.087408 2 C s
# 60 -0.080461 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023029D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453002 1 C s
# 10 0.071437 1 C s 6 0.028628 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473905D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500755 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.238134D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.182446 4 Cl py 98 0.319747 4 Cl py
# 94 -0.265063 4 Cl px 96 -0.230288 4 Cl pz
# 97 -0.071674 4 Cl px 99 -0.062269 4 Cl pz
# 101 0.050786 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228901D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.898585 4 Cl px 96 0.769289 4 Cl pz
# 95 0.351266 4 Cl py 97 0.242907 4 Cl px
# 99 0.207957 4 Cl pz 98 0.094958 4 Cl py
# 100 0.037969 4 Cl px 102 0.032497 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228464D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.936909 4 Cl pz 94 -0.803053 4 Cl px
# 99 0.253265 4 Cl pz 97 -0.217080 4 Cl px
# 102 0.039549 4 Cl pz 100 -0.033903 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057291D+00
# MO Center= -9.3D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.448378 5 O s 134 0.296448 5 O s
# 159 0.203453 6 O s 35 0.159605 2 C s
# 126 -0.151868 5 O s 163 0.132153 6 O s
# 125 -0.098523 5 O s 6 0.092550 1 C s
# 233 0.079497 12 H s 155 -0.069201 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026114D+00
# MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469300 6 O s 163 0.302191 6 O s
# 130 -0.232682 5 O s 155 -0.157812 6 O s
# 134 -0.154946 5 O s 6 0.124156 1 C s
# 154 -0.102327 6 O s 43 -0.101112 2 C s
# 243 0.083089 13 H s 126 0.078402 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.723387D-01
# MO Center= 1.8D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.556414 4 Cl s 91 -0.311680 4 Cl s
# 64 0.270273 3 C s 93 0.211359 4 Cl s
# 90 -0.172767 4 Cl s 130 -0.102095 5 O s
# 60 -0.094864 3 C s 109 0.095272 4 Cl s
# 35 0.087338 2 C s 89 0.084619 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754885D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.343015 4 Cl s 35 -0.306273 2 C s
# 6 -0.210371 1 C s 91 -0.190862 4 Cl s
# 64 -0.169546 3 C s 43 0.143711 2 C s
# 93 0.143968 4 Cl s 130 0.136046 5 O s
# 159 0.111019 6 O s 31 0.108347 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.936245D-01
# MO Center= 4.4D-01, -2.6D-01, -7.8D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318585 1 C s 64 -0.291808 3 C s
# 92 0.232427 4 Cl s 91 -0.130594 4 Cl s
# 159 -0.127955 6 O s 93 0.121589 4 Cl s
# 68 -0.113171 3 C s 2 -0.110056 1 C s
# 38 -0.109539 2 C pz 60 0.099885 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.280453D-01
# MO Center= -1.6D-01, -5.1D-01, 1.1D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252477 2 C s 64 -0.205672 3 C s
# 43 -0.178644 2 C s 6 -0.168689 1 C s
# 92 0.157594 4 Cl s 131 0.140688 5 O px
# 132 -0.128412 5 O py 234 -0.101716 12 H s
# 93 0.098127 4 Cl s 127 0.095598 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.407544D-01
# MO Center= -2.3D-02, -8.6D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.206878 6 O px 156 0.143068 6 O px
# 43 0.137469 2 C s 164 0.133737 6 O px
# 244 -0.129709 13 H s 132 -0.121128 5 O py
# 8 -0.115503 1 C py 9 -0.112434 1 C pz
# 37 -0.112553 2 C py 67 0.108303 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.107695D-01
# MO Center= -1.5D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.167621 5 O px 36 0.155829 2 C px
# 135 -0.128755 5 O px 132 0.119970 5 O py
# 127 -0.113830 5 O px 234 0.113224 12 H s
# 8 -0.108067 1 C py 32 0.106642 2 C px
# 194 -0.104666 8 H s 204 0.097273 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.020079D-01
# MO Center= 1.5D-01, -2.8D-01, 5.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.206905 3 C px 214 0.163104 10 H s
# 61 0.146768 3 C px 14 -0.129151 1 C s
# 69 0.126499 3 C px 38 -0.120876 2 C pz
# 213 0.121019 10 H s 134 0.120166 5 O s
# 37 -0.116481 2 C py 132 -0.109259 5 O py
#
# Vector 20 Occ=2.000000D+00 E=-4.628122D-01
# MO Center= 2.2D-01, -3.6D-01, -2.7D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.150885 4 Cl py 8 0.140905 1 C py
# 160 -0.141524 6 O px 67 0.118556 3 C pz
# 162 -0.104602 6 O pz 224 0.103694 11 H s
# 194 0.101604 8 H s 7 0.101082 1 C px
# 244 0.099653 13 H s 156 -0.098039 6 O px
#
# Vector 21 Occ=2.000000D+00 E=-4.593410D-01
# MO Center= 1.5D-01, -4.3D-01, 9.4D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.152770 3 C pz 224 0.141248 11 H s
# 162 0.131388 6 O pz 7 -0.126112 1 C px
# 65 -0.109513 3 C px 38 -0.108840 2 C pz
# 166 0.108997 6 O pz 63 0.106702 3 C pz
# 71 0.106875 3 C pz 223 0.106256 11 H s
#
# Vector 22 Occ=2.000000D+00 E=-4.357704D-01
# MO Center= 5.4D-01, -2.0D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.223909 4 Cl py 161 0.171241 6 O py
# 7 -0.156506 1 C px 184 -0.148192 7 H s
# 95 -0.146101 4 Cl py 165 0.135167 6 O py
# 9 -0.133769 1 C pz 66 -0.134317 3 C py
# 93 0.126462 4 Cl s 157 0.116227 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042085D-01
# MO Center= -1.7D-01, -1.1D-01, 2.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.270963 4 Cl py 131 0.190190 5 O px
# 95 -0.175928 4 Cl py 135 0.156103 5 O px
# 101 0.131365 4 Cl py 127 0.129320 5 O px
# 107 0.126908 4 Cl py 93 0.117224 4 Cl s
# 161 -0.113910 6 O py 66 -0.105982 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.667341D-01
# MO Center= -3.3D-01, -6.5D-01, -1.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.260966 2 C s 72 -0.203277 3 C s
# 132 0.192934 5 O py 204 0.161579 9 H s
# 37 -0.159949 2 C py 136 0.155483 5 O py
# 162 -0.156217 6 O pz 134 -0.151700 5 O s
# 166 -0.138692 6 O pz 128 0.135574 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.542693D-01
# MO Center= -1.2D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.186373 6 O px 163 -0.186418 6 O s
# 133 0.176560 5 O pz 162 0.163116 6 O pz
# 137 0.160459 5 O pz 164 -0.142755 6 O px
# 166 0.140241 6 O pz 159 -0.132514 6 O s
# 156 -0.131094 6 O px 161 0.126848 6 O py
#
# Vector 26 Occ=2.000000D+00 E=-3.282046D-01
# MO Center= -3.9D-02, 1.2D+00, 7.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.411177 2 C s 105 0.407361 4 Cl pz
# 108 0.283292 4 Cl pz 96 -0.253620 4 Cl pz
# 103 0.230921 4 Cl px 102 0.192002 4 Cl pz
# 72 -0.182480 3 C s 106 0.162653 4 Cl px
# 104 0.157664 4 Cl py 14 -0.146737 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.213169D-01
# MO Center= 1.1D-01, 1.3D+00, 6.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.422003 4 Cl px 106 0.292151 4 Cl px
# 105 -0.283305 4 Cl pz 94 -0.262063 4 Cl px
# 100 0.198725 4 Cl px 108 -0.197976 4 Cl pz
# 96 0.176448 4 Cl pz 102 -0.134043 4 Cl pz
# 196 0.113705 8 H s 224 0.101602 11 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.146149D-01
# MO Center= -5.0D-01, -4.8D-01, -2.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.304617 5 O pz 137 0.294379 5 O pz
# 129 0.210773 5 O pz 72 0.203142 3 C s
# 103 -0.197118 4 Cl px 43 -0.170773 2 C s
# 161 -0.160578 6 O py 106 -0.139021 4 Cl px
# 165 -0.139102 6 O py 94 0.121839 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.803536D-01
# MO Center= 5.8D-02, -9.5D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.281482 2 C s 162 0.249847 6 O pz
# 166 0.245209 6 O pz 161 -0.223243 6 O py
# 165 -0.208935 6 O py 14 -0.207176 1 C s
# 158 0.173030 6 O pz 105 0.158174 4 Cl pz
# 157 -0.153794 6 O py 137 -0.144562 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.887202D-02
# MO Center= 2.4D-01, 6.8D-01, 1.0D+00, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.793930 3 C s 109 -2.204072 4 Cl s
# 43 -1.200778 2 C s 74 1.100909 3 C py
# 111 0.877831 4 Cl py 216 -0.778714 10 H s
# 196 0.594953 8 H s 68 0.562567 3 C s
# 45 -0.534713 2 C py 226 -0.494911 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.578237D-02
# MO Center= 2.9D-01, -1.9D-01, 7.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.335753 1 C s 72 3.112660 3 C s
# 43 -1.480024 2 C s 226 -1.198090 11 H s
# 206 -0.941327 9 H s 216 -0.928216 10 H s
# 45 -0.776476 2 C py 196 -0.707804 8 H s
# 186 -0.538304 7 H s 236 -0.494651 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.202982D-03
# MO Center= -4.3D-01, -4.7D-02, -5.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.592234 10 H s 72 1.220015 3 C s
# 109 -1.078830 4 Cl s 73 -1.037593 3 C px
# 246 -1.011395 13 H s 46 -0.935361 2 C pz
# 236 -0.871836 12 H s 111 0.618968 4 Cl py
# 196 -0.614217 8 H s 186 0.581412 7 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.144605D-02
# MO Center= 5.0D-01, -4.9D-01, 4.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.923816 1 C s 226 2.627977 11 H s
# 43 -2.470850 2 C s 186 -1.884939 7 H s
# 72 -1.362536 3 C s 73 1.136340 3 C px
# 45 -0.973226 2 C py 216 -0.929832 10 H s
# 206 -0.887529 9 H s 236 0.783465 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.333969D-02
# MO Center= 3.8D-01, -1.3D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.946262 9 H s 45 2.341453 2 C py
# 43 -1.941663 2 C s 216 -1.259200 10 H s
# 196 -0.944003 8 H s 186 -0.870657 7 H s
# 205 0.767281 9 H s 73 0.659705 3 C px
# 236 -0.633348 12 H s 44 -0.574248 2 C px
#
# Vector 35 Occ=0.000000D+00 E= 3.521910D-02
# MO Center= 2.5D-01, 5.4D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.474772 1 C s 43 -7.937894 2 C s
# 196 -4.096877 8 H s 226 -3.398519 11 H s
# 216 2.957690 10 H s 45 -1.944573 2 C py
# 72 1.905276 3 C s 73 -1.819877 3 C px
# 236 1.614674 12 H s 15 -1.374780 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.777783D-02
# MO Center= 6.5D-01, -3.4D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.350723 2 C s 72 -11.658994 3 C s
# 216 3.254544 10 H s 186 -2.902624 7 H s
# 75 2.641939 3 C pz 45 2.201503 2 C py
# 246 1.715704 13 H s 15 1.600401 1 C px
# 109 1.344178 4 Cl s 236 -1.266835 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.780134D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.995768 9 H s 186 3.903299 7 H s
# 43 3.453372 2 C s 196 -3.409995 8 H s
# 226 3.240726 11 H s 45 -2.755162 2 C py
# 14 -2.448434 1 C s 75 -1.575967 3 C pz
# 16 1.412335 1 C py 17 -1.384975 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.342268D-02
# MO Center= 5.1D-01, -3.1D-01, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.094785 3 C s 43 -8.765223 2 C s
# 44 -2.741198 2 C px 75 -2.504298 3 C pz
# 186 -2.385304 7 H s 15 2.057433 1 C px
# 45 -1.866590 2 C py 109 -1.811928 4 Cl s
# 196 1.725257 8 H s 73 -1.479087 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.093385D-02
# MO Center= 2.1D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.718992 3 C s 109 -4.455488 4 Cl s
# 43 -2.859294 2 C s 111 2.417726 4 Cl py
# 74 2.268139 3 C py 73 -1.454804 3 C px
# 226 -1.418223 11 H s 44 1.309696 2 C px
# 196 -1.301157 8 H s 206 1.237288 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.058526D-02
# MO Center= 2.5D-01, -3.4D-01, 2.2D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.739475 2 C s 14 -8.862291 1 C s
# 72 -7.078130 3 C s 45 5.214374 2 C py
# 206 3.581068 9 H s 75 2.650604 3 C pz
# 17 -2.620002 1 C pz 138 -2.589117 5 O s
# 73 2.217170 3 C px 15 2.080128 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.041813D-02
# MO Center= -1.1D-01, 3.3D-01, -1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.844893 1 C s 43 -4.699479 2 C s
# 15 -3.612986 1 C px 17 3.405885 1 C pz
# 46 2.479835 2 C pz 167 -2.368644 6 O s
# 72 -2.035621 3 C s 206 -1.937933 9 H s
# 75 1.675990 3 C pz 138 -1.648503 5 O s
#
# Vector 42 Occ=0.000000D+00 E= 9.551463D-02
# MO Center= -1.4D-01, -4.5D-01, -8.8D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.694650 2 C s 14 -8.979560 1 C s
# 72 -8.068159 3 C s 75 4.274360 3 C pz
# 16 2.888003 1 C py 167 2.416323 6 O s
# 186 2.392985 7 H s 216 -2.342699 10 H s
# 246 2.068535 13 H s 44 2.038924 2 C px
#
# Vector 43 Occ=0.000000D+00 E= 1.001928D-01
# MO Center= 2.8D-01, -3.3D-01, 5.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.341431 7 H s 206 -4.361002 9 H s
# 14 4.244183 1 C s 43 3.801654 2 C s
# 216 -3.034287 10 H s 72 -2.617178 3 C s
# 109 2.533838 4 Cl s 75 2.514609 3 C pz
# 15 -2.256577 1 C px 17 2.219103 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089613D-01
# MO Center= 9.1D-01, -2.5D-01, 7.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.812414 3 C s 43 4.773313 2 C s
# 206 -3.370438 9 H s 45 -3.138041 2 C py
# 186 -2.942026 7 H s 15 2.703247 1 C px
# 14 -2.266872 1 C s 226 -2.147328 11 H s
# 216 -2.047169 10 H s 73 1.573197 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.121644D-01
# MO Center= -6.9D-01, 1.1D+00, 2.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -8.402295 3 C s 43 7.756223 2 C s
# 44 2.883372 2 C px 236 2.700276 12 H s
# 14 -2.599293 1 C s 110 1.810093 4 Cl px
# 206 -1.652812 9 H s 112 1.639353 4 Cl pz
# 109 1.293152 4 Cl s 73 -0.817262 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164236D-01
# MO Center= 7.5D-01, 1.5D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.438562 3 C s 43 -6.747842 2 C s
# 16 -3.552279 1 C py 14 3.497450 1 C s
# 216 -3.039008 10 H s 196 2.937548 8 H s
# 109 -2.763427 4 Cl s 186 -2.688489 7 H s
# 236 1.811355 12 H s 206 -1.654669 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.197166D-01
# MO Center= 2.6D-02, -1.1D+00, -9.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.907731 2 C s 72 -17.807172 3 C s
# 46 9.659130 2 C pz 45 7.216502 2 C py
# 74 5.492847 3 C py 73 5.118102 3 C px
# 216 -3.859778 10 H s 14 -3.537394 1 C s
# 186 2.499099 7 H s 109 -2.420413 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 1.261187D-01
# MO Center= 1.1D+00, -4.0D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.035459 3 C s 73 -5.488821 3 C px
# 226 -5.471187 11 H s 14 -5.094612 1 C s
# 216 4.944150 10 H s 45 -4.345422 2 C py
# 186 4.268701 7 H s 206 -3.873193 9 H s
# 43 3.228888 2 C s 44 3.002466 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.281746D-01
# MO Center= 1.4D-01, 1.3D-01, 2.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 -4.596295 8 H s 206 4.526219 9 H s
# 45 4.313288 2 C py 46 -4.154523 2 C pz
# 226 -3.731233 11 H s 109 3.489644 4 Cl s
# 73 -3.434269 3 C px 74 -3.417572 3 C py
# 43 3.119172 2 C s 17 -2.984554 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.382215D-01
# MO Center= 2.7D-02, 5.4D-01, -8.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.503267 1 C s 43 -22.747901 2 C s
# 46 9.614557 2 C pz 196 -8.535052 8 H s
# 15 -5.262647 1 C px 45 -3.542157 2 C py
# 74 3.155890 3 C py 167 -3.075228 6 O s
# 236 2.293436 12 H s 17 2.213747 1 C pz
#
# Vector 51 Occ=0.000000D+00 E= 1.440229D-01
# MO Center= 3.8D-01, -7.5D-01, 8.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.391013 2 C s 72 -31.738273 3 C s
# 206 -7.548761 9 H s 109 7.390010 4 Cl s
# 14 -5.063046 1 C s 226 4.816555 11 H s
# 44 4.357707 2 C px 196 -3.665834 8 H s
# 46 3.487011 2 C pz 17 -3.069151 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.498793D-01
# MO Center= 8.2D-01, -6.4D-01, 3.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.420322 3 C s 14 -16.273138 1 C s
# 45 -7.700480 2 C py 186 7.642616 7 H s
# 43 -7.170894 2 C s 75 -6.921295 3 C pz
# 46 -6.879922 2 C pz 17 -5.982441 1 C pz
# 216 -5.907634 10 H s 226 5.909467 11 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.652123D-01
# MO Center= 1.2D-01, -3.7D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.621343 2 C s 14 18.472047 1 C s
# 72 -8.313672 3 C s 46 7.532816 2 C pz
# 109 7.392843 4 Cl s 17 5.286158 1 C pz
# 138 4.197945 5 O s 45 -3.966804 2 C py
# 75 3.371398 3 C pz 226 -2.821635 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.744170D-01
# MO Center= 3.3D-01, -9.6D-02, 2.3D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.538462 2 C s 14 -21.010848 1 C s
# 72 -11.844204 3 C s 44 6.465579 2 C px
# 75 5.722594 3 C pz 74 5.643562 3 C py
# 17 -4.955573 1 C pz 109 -4.918006 4 Cl s
# 196 -4.811623 8 H s 16 3.566033 1 C py
#
# Vector 55 Occ=0.000000D+00 E= 1.771208D-01
# MO Center= 4.8D-01, -2.1D-01, 2.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.340803 2 C s 109 -14.686930 4 Cl s
# 14 -12.842237 1 C s 74 7.804069 3 C py
# 44 6.983958 2 C px 72 6.113035 3 C s
# 17 -5.030959 1 C pz 196 -4.700238 8 H s
# 111 4.499277 4 Cl py 73 -4.254629 3 C px
#
# Vector 56 Occ=0.000000D+00 E= 1.842732D-01
# MO Center= 2.1D-02, -9.5D-01, -8.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.743040 2 C s 14 -18.057100 1 C s
# 72 -13.133533 3 C s 45 8.251535 2 C py
# 15 5.256118 1 C px 186 -5.044974 7 H s
# 17 -4.259924 1 C pz 206 3.625235 9 H s
# 196 3.523773 8 H s 16 -2.589234 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.014779D-01
# MO Center= -1.5D-01, -4.4D-01, -3.2D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.994596 2 C s 72 -16.775669 3 C s
# 46 4.864092 2 C pz 73 4.644296 3 C px
# 14 -4.216399 1 C s 75 4.111836 3 C pz
# 45 3.749244 2 C py 216 -3.303220 10 H s
# 74 3.142474 3 C py 196 3.016831 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.176206D-01
# MO Center= 1.9D-01, -4.5D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.155010 2 C s 72 -20.456977 3 C s
# 74 7.446539 3 C py 45 6.851724 2 C py
# 109 -6.636207 4 Cl s 14 -4.921285 1 C s
# 75 4.831289 3 C pz 46 4.371983 2 C pz
# 44 3.919600 2 C px 10 3.373944 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.239506D-01
# MO Center= -3.8D-01, -2.2D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -26.531674 2 C s 14 24.957603 1 C s
# 72 16.469973 3 C s 109 -7.588008 4 Cl s
# 46 6.422187 2 C pz 39 5.239947 2 C s
# 17 4.882580 1 C pz 45 -4.031148 2 C py
# 15 -3.960991 1 C px 235 3.409773 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.291158D-01
# MO Center= -2.3D-01, -7.5D-01, -6.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.107359 1 C s 43 -16.943504 2 C s
# 46 7.572180 2 C pz 72 -6.672579 3 C s
# 17 5.306017 1 C pz 109 -3.266400 4 Cl s
# 45 3.181420 2 C py 39 -2.702784 2 C s
# 75 2.608336 3 C pz 205 2.468606 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.382467D-01
# MO Center= 5.1D-02, -7.5D-01, -7.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.291302 3 C s 43 15.952810 2 C s
# 14 -9.867360 1 C s 10 -5.756369 1 C s
# 46 5.624668 2 C pz 73 5.506878 3 C px
# 226 4.613545 11 H s 39 4.286494 2 C s
# 109 3.255900 4 Cl s 74 3.098049 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.490714D-01
# MO Center= 2.2D-01, -2.7D-01, 1.4D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.739769 1 C s 43 -23.691348 2 C s
# 72 9.128595 3 C s 68 6.186847 3 C s
# 45 -5.515489 2 C py 39 -4.322593 2 C s
# 17 4.175380 1 C pz 15 -3.827491 1 C px
# 109 3.338113 4 Cl s 46 3.001677 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.555530D-01
# MO Center= -2.0D-01, -7.2D-01, -6.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.090503 3 C s 43 -18.117124 2 C s
# 109 -7.073049 4 Cl s 75 -5.665559 3 C pz
# 45 -4.934185 2 C py 44 -3.367994 2 C px
# 215 -2.296769 10 H s 138 2.091488 5 O s
# 39 -2.078582 2 C s 140 2.019504 5 O py
#
# Vector 64 Occ=0.000000D+00 E= 2.682274D-01
# MO Center= 1.5D-02, -9.3D-01, 4.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.843917 3 C s 14 -16.082331 1 C s
# 109 -7.573750 4 Cl s 206 6.974947 9 H s
# 46 -6.815563 2 C pz 45 6.482120 2 C py
# 43 -4.908444 2 C s 205 4.303506 9 H s
# 216 -4.016179 10 H s 75 -3.823747 3 C pz
#
# Vector 65 Occ=0.000000D+00 E= 2.694544D-01
# MO Center= 3.9D-03, -2.9D-01, -8.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 29.352185 3 C s 14 -25.419368 1 C s
# 109 -8.968690 4 Cl s 46 -6.718698 2 C pz
# 75 -5.333223 3 C pz 17 -5.272027 1 C pz
# 195 4.361632 8 H s 215 -3.045000 10 H s
# 196 2.978883 8 H s 10 -2.773357 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.914947D-01
# MO Center= 1.8D-01, -7.9D-01, -8.2D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 35.668851 3 C s 43 -24.903904 2 C s
# 109 -13.661067 4 Cl s 45 -5.841529 2 C py
# 15 -5.072470 1 C px 73 -4.791272 3 C px
# 75 -4.452064 3 C pz 225 -3.660495 11 H s
# 186 3.626339 7 H s 74 3.538976 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014280D-01
# MO Center= 2.6D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.867738 2 C s 14 -12.782911 1 C s
# 72 -8.484970 3 C s 17 -7.651148 1 C pz
# 44 6.771261 2 C px 74 5.248734 3 C py
# 196 -5.220310 8 H s 186 4.741765 7 H s
# 46 4.193380 2 C pz 15 -3.787596 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154378D-01
# MO Center= 1.8D-02, -7.4D-01, -3.2D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.595830 3 C s 109 -11.153992 4 Cl s
# 43 10.665806 2 C s 45 6.290662 2 C py
# 14 -5.563698 1 C s 46 -5.254935 2 C pz
# 206 4.289265 9 H s 215 -3.660111 10 H s
# 44 3.596954 2 C px 185 -3.391536 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.470222D-01
# MO Center= -3.7D-01, -1.7D+00, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -22.293019 2 C s 14 21.200234 1 C s
# 45 8.783298 2 C py 46 7.966166 2 C pz
# 206 7.331697 9 H s 72 -4.978133 3 C s
# 140 -4.713306 5 O py 235 4.517064 12 H s
# 205 4.371431 9 H s 186 -3.423339 7 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.480796D-01
# MO Center= -2.7D-01, -8.1D-01, 2.2D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.323431 2 C s 138 -8.849015 5 O s
# 186 -6.776805 7 H s 14 6.330098 1 C s
# 45 6.228222 2 C py 15 5.215250 1 C px
# 16 -5.105620 1 C py 109 -4.978254 4 Cl s
# 39 3.882753 2 C s 44 -3.530372 2 C px
#
# Vector 71 Occ=0.000000D+00 E= 3.537054D-01
# MO Center= -4.7D-01, -9.4D-01, -1.1D+00, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.862171 2 C s 72 -12.484316 3 C s
# 167 12.414614 6 O s 14 -7.151139 1 C s
# 245 -6.686893 13 H s 138 6.099635 5 O s
# 46 5.485563 2 C pz 15 4.250474 1 C px
# 235 -4.048832 12 H s 45 3.837338 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 3.729021D-01
# MO Center= -1.1D-01, -3.5D-01, -2.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.017287 2 C s 14 -20.781492 1 C s
# 138 -12.030393 5 O s 45 8.839398 2 C py
# 167 6.672166 6 O s 109 -5.285174 4 Cl s
# 206 4.963205 9 H s 46 -4.472126 2 C pz
# 73 -4.434129 3 C px 72 -4.214958 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 3.819365D-01
# MO Center= 1.7D-01, 1.1D+00, 5.3D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.500482 3 C s 39 -9.155871 2 C s
# 14 -6.674757 1 C s 46 -4.564735 2 C pz
# 44 -2.939397 2 C px 35 2.698404 2 C s
# 196 2.497302 8 H s 74 -2.306942 3 C py
# 16 -2.089392 1 C py 109 -2.076713 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.970056D-01
# MO Center= 4.4D-02, 4.5D-01, -2.2D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.215600 1 C s 138 -6.053416 5 O s
# 39 5.295935 2 C s 72 4.988356 3 C s
# 109 -4.404268 4 Cl s 196 -3.733490 8 H s
# 15 -3.362007 1 C px 68 -3.059709 3 C s
# 46 2.867942 2 C pz 195 -2.541414 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081205D-01
# MO Center= 1.2D-01, 7.0D-01, 4.5D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.814238 1 C s 43 -10.335882 2 C s
# 45 -8.560300 2 C py 196 -5.713771 8 H s
# 73 -5.166864 3 C px 206 -4.835497 9 H s
# 39 4.727809 2 C s 15 -4.597472 1 C px
# 16 4.144042 1 C py 10 4.017666 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 4.256261D-01
# MO Center= 1.0D-01, 5.7D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.195007 2 C s 109 -7.652834 4 Cl s
# 14 -6.224616 1 C s 72 5.337266 3 C s
# 68 4.673778 3 C s 138 -3.773643 5 O s
# 45 3.494541 2 C py 74 3.295469 3 C py
# 215 -2.896780 10 H s 206 2.239661 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.378909D-01
# MO Center= 1.7D-01, 5.6D-01, 5.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.046547 2 C s 68 -6.491799 3 C s
# 43 -5.685579 2 C s 72 5.176631 3 C s
# 10 -4.270826 1 C s 46 -3.132962 2 C pz
# 14 -3.114728 1 C s 75 -3.015992 3 C pz
# 235 -2.796670 12 H s 138 2.431872 5 O s
#
# Vector 78 Occ=0.000000D+00 E= 4.533852D-01
# MO Center= 1.7D-01, 1.0D+00, 7.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.281041 1 C s 72 -10.786943 3 C s
# 43 -8.976673 2 C s 109 8.122791 4 Cl s
# 68 -5.004243 3 C s 45 -3.086335 2 C py
# 10 2.882855 1 C s 167 -2.775604 6 O s
# 138 2.686194 5 O s 46 2.343588 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.634481D-01
# MO Center= -1.4D-01, 8.2D-01, -1.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.972978 3 C s 68 5.916248 3 C s
# 43 -5.097314 2 C s 39 -4.261583 2 C s
# 138 3.737490 5 O s 235 -3.471689 12 H s
# 109 -2.384243 4 Cl s 185 1.627221 7 H s
# 64 -1.589248 3 C s 108 -1.592262 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.658205D-01
# MO Center= -1.5D-01, 1.2D+00, 8.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.261587 2 C s 72 -8.360854 3 C s
# 68 -3.583143 3 C s 14 -3.301211 1 C s
# 75 3.100973 3 C pz 39 -2.855062 2 C s
# 226 -2.610915 11 H s 216 2.542911 10 H s
# 73 -2.467808 3 C px 10 2.285061 1 C s
#
# Vector 81 Occ=0.000000D+00 E= 4.746779D-01
# MO Center= 2.8D-01, -5.0D-01, -2.1D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.222447 1 C s 43 -13.142592 2 C s
# 10 12.382339 1 C s 167 -7.878267 6 O s
# 39 -5.732755 2 C s 196 -4.406192 8 H s
# 68 -4.199975 3 C s 6 -3.690041 1 C s
# 45 -3.105665 2 C py 195 -2.999869 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.960832D-01
# MO Center= 5.0D-01, 5.7D-01, 4.4D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.963362 2 C s 72 -12.015828 3 C s
# 14 -11.473878 1 C s 68 -6.325946 3 C s
# 109 4.553147 4 Cl s 10 -3.998850 1 C s
# 17 -3.868486 1 C pz 226 3.534286 11 H s
# 45 3.507457 2 C py 225 3.298557 11 H s
#
# Vector 83 Occ=0.000000D+00 E= 5.090258D-01
# MO Center= 4.5D-01, -3.8D-01, 3.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.932603 3 C s 43 -19.466946 2 C s
# 39 5.281628 2 C s 45 -4.733482 2 C py
# 68 -4.650696 3 C s 14 3.579849 1 C s
# 46 -2.875922 2 C pz 42 2.769178 2 C pz
# 109 -2.363200 4 Cl s 11 -2.274425 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.220390D-01
# MO Center= 6.1D-01, -1.5D-01, 3.6D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 36.065117 2 C s 14 -17.428444 1 C s
# 72 -14.196617 3 C s 10 -12.320652 1 C s
# 68 -6.238789 3 C s 45 5.477349 2 C py
# 39 4.586388 2 C s 74 3.614155 3 C py
# 138 -3.585838 5 O s 167 3.553129 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.259757D-01
# MO Center= -6.0D-03, -3.1D-01, 4.4D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.347466 1 C s 43 -5.854737 2 C s
# 72 5.818611 3 C s 235 4.119303 12 H s
# 138 -3.794689 5 O s 14 3.707084 1 C s
# 225 3.111965 11 H s 45 -2.520509 2 C py
# 39 -2.317451 2 C s 109 -2.267602 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.387894D-01
# MO Center= 3.6D-01, -3.5D-01, -1.4D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.178160 1 C s 93 4.116813 4 Cl s
# 68 3.909114 3 C s 245 -3.686661 13 H s
# 39 3.354622 2 C s 216 2.956696 10 H s
# 72 -2.933520 3 C s 10 -2.423263 1 C s
# 43 -2.184309 2 C s 13 -1.795358 1 C pz
#
# Vector 87 Occ=0.000000D+00 E= 5.473790D-01
# MO Center= 2.6D-01, -3.0D-01, -1.0D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.039229 2 C s 72 -11.949928 3 C s
# 14 -10.894772 1 C s 39 7.926445 2 C s
# 45 5.644849 2 C py 109 -3.905890 4 Cl s
# 68 -3.608489 3 C s 138 -2.787811 5 O s
# 185 -2.774979 7 H s 15 2.747267 1 C px
#
# Vector 88 Occ=0.000000D+00 E= 5.551964D-01
# MO Center= 9.6D-02, -3.9D-01, 2.0D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.153590 2 C s 14 -10.153157 1 C s
# 39 -7.589524 2 C s 109 -7.351392 4 Cl s
# 10 6.648003 1 C s 45 4.588906 2 C py
# 138 -4.391785 5 O s 42 3.499842 2 C pz
# 235 3.052006 12 H s 46 -2.929607 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.764884D-01
# MO Center= 6.3D-02, 2.5D-02, 4.6D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.214332 3 C s 68 10.724148 3 C s
# 109 -8.243595 4 Cl s 43 -8.016744 2 C s
# 10 -7.224456 1 C s 225 -4.572704 11 H s
# 215 -4.299285 10 H s 45 -3.990528 2 C py
# 235 3.847274 12 H s 93 -3.694380 4 Cl s
#
# Vector 90 Occ=0.000000D+00 E= 5.815928D-01
# MO Center= 5.4D-01, -3.7D-01, -5.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.864589 2 C s 39 -7.387355 2 C s
# 14 -7.015346 1 C s 72 -6.095935 3 C s
# 13 4.477832 1 C pz 15 3.125866 1 C px
# 45 3.134570 2 C py 195 2.913044 8 H s
# 40 -2.757403 2 C px 93 2.628413 4 Cl s
#
# Vector 91 Occ=0.000000D+00 E= 5.923398D-01
# MO Center= -2.4D-02, -3.6D-01, 5.7D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.671086 3 C s 43 8.824995 2 C s
# 68 8.481040 3 C s 45 7.982553 2 C py
# 14 -7.887481 1 C s 39 -7.513627 2 C s
# 93 -5.388515 4 Cl s 215 -4.771887 10 H s
# 46 -4.722795 2 C pz 138 -4.079016 5 O s
#
# Vector 92 Occ=0.000000D+00 E= 6.029768D-01
# MO Center= 5.6D-01, -5.8D-01, 5.9D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.306029 1 C s 10 11.993134 1 C s
# 43 -7.163232 2 C s 39 -3.978021 2 C s
# 185 -3.956329 7 H s 225 -3.599538 11 H s
# 138 -3.323950 5 O s 245 -3.170462 13 H s
# 215 2.846040 10 H s 6 -2.822335 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.181547D-01
# MO Center= 3.5D-02, -3.6D-01, 1.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.883419 2 C s 14 -11.088441 1 C s
# 72 -11.015389 3 C s 39 10.424976 2 C s
# 205 -6.072428 9 H s 93 -4.205492 4 Cl s
# 10 -4.025936 1 C s 206 -3.809373 9 H s
# 109 3.658868 4 Cl s 235 -3.331067 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.271130D-01
# MO Center= 3.4D-01, -1.0D-01, -1.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.815902 1 C s 43 -9.148794 2 C s
# 68 6.643269 3 C s 46 6.101856 2 C pz
# 72 -5.643846 3 C s 93 5.176181 4 Cl s
# 17 4.072428 1 C pz 42 -3.565181 2 C pz
# 109 -3.316894 4 Cl s 75 3.284261 3 C pz
#
# Vector 95 Occ=0.000000D+00 E= 6.444659D-01
# MO Center= 3.1D-01, -5.6D-01, -3.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.231314 3 C s 43 19.074654 2 C s
# 109 6.420371 4 Cl s 14 -4.111959 1 C s
# 75 3.756853 3 C pz 215 3.573690 10 H s
# 44 3.390415 2 C px 138 -3.230131 5 O s
# 11 -2.958199 1 C px 68 -2.831442 3 C s
#
# Vector 96 Occ=0.000000D+00 E= 6.513343D-01
# MO Center= 2.1D-01, 4.9D-02, -1.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.774710 1 C s 39 5.884821 2 C s
# 72 5.523984 3 C s 10 4.502545 1 C s
# 167 -4.523074 6 O s 195 -4.210297 8 H s
# 109 -3.857324 4 Cl s 205 -2.724950 9 H s
# 93 2.617921 4 Cl s 13 -2.167440 1 C pz
#
# Vector 97 Occ=0.000000D+00 E= 6.745910D-01
# MO Center= 1.7D-01, -7.6D-02, 8.1D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.503658 1 C s 39 14.235553 2 C s
# 43 -13.879379 2 C s 72 -9.954221 3 C s
# 109 8.472929 4 Cl s 93 -4.569006 4 Cl s
# 17 4.332192 1 C pz 74 -3.986247 3 C py
# 44 -3.700970 2 C px 35 -3.351157 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.905675D-01
# MO Center= 5.2D-02, -5.6D-01, -4.1D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.874079 1 C s 167 -9.250889 6 O s
# 68 7.060277 3 C s 138 -6.629356 5 O s
# 43 5.710572 2 C s 6 -4.050316 1 C s
# 40 -3.892414 2 C px 245 3.718537 13 H s
# 72 3.278413 3 C s 45 -3.059728 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.039761D-01
# MO Center= 9.0D-03, -3.6D-01, 6.0D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.895046 3 C s 43 -17.228048 2 C s
# 39 16.453506 2 C s 68 -9.215345 3 C s
# 138 -4.888729 5 O s 109 -4.671966 4 Cl s
# 46 -4.565690 2 C pz 35 -4.414682 2 C s
# 14 -4.277176 1 C s 75 -3.895323 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.274463D-01
# MO Center= -6.2D-02, -7.0D-01, -6.2D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.147657 2 C s 14 -7.587278 1 C s
# 10 6.187105 1 C s 72 -5.183912 3 C s
# 39 -3.032766 2 C s 45 2.728325 2 C py
# 17 -2.585045 1 C pz 46 -2.244225 2 C pz
# 235 -2.245357 12 H s 163 -2.185118 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.472580D-01
# MO Center= 7.3D-04, 8.8D-02, 6.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.520776 2 C s 43 -6.774321 2 C s
# 138 -6.791870 5 O s 14 6.501574 1 C s
# 10 4.257416 1 C s 72 4.275379 3 C s
# 167 -3.998242 6 O s 235 2.968565 12 H s
# 68 2.848533 3 C s 69 -2.424771 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.158617D-01
# MO Center= -3.4D-01, -1.1D-01, 2.1D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.843968 1 C s 39 -9.802499 2 C s
# 68 5.530929 3 C s 14 5.450486 1 C s
# 72 -4.669862 3 C s 43 -4.332209 2 C s
# 6 -2.851673 1 C s 167 -2.637557 6 O s
# 93 -2.250103 4 Cl s 109 2.112404 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.389459D-01
# MO Center= -2.9D-02, 3.7D-01, 4.2D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.124980 3 C s 43 6.855890 2 C s
# 93 -6.709420 4 Cl s 138 -4.442582 5 O s
# 45 3.889650 2 C py 68 3.241920 3 C s
# 41 2.925585 2 C py 92 2.608223 4 Cl s
# 167 2.505226 6 O s 40 -2.321361 2 C px
#
# Vector 104 Occ=0.000000D+00 E= 8.518300D-01
# MO Center= 2.9D-01, -2.5D-01, -2.3D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.500712 2 C s 10 -10.561388 1 C s
# 93 -5.682386 4 Cl s 72 -3.807993 3 C s
# 35 -3.307809 2 C s 68 2.854831 3 C s
# 6 2.584900 1 C s 13 -2.481105 1 C pz
# 43 2.385507 2 C s 92 2.126905 4 Cl s
#
# Vector 105 Occ=0.000000D+00 E= 8.583083D-01
# MO Center= -3.2D-02, 1.3D-01, 2.8D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.534844 3 C s 39 -7.755603 2 C s
# 14 4.351439 1 C s 45 -3.750643 2 C py
# 43 -3.626088 2 C s 64 -3.379866 3 C s
# 167 -2.973366 6 O s 41 -2.928503 2 C py
# 71 -2.402480 3 C pz 42 -2.138630 2 C pz
#
# Vector 106 Occ=0.000000D+00 E= 9.029027D-01
# MO Center= 1.2D-01, -6.8D-01, -2.9D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.286741 1 C s 43 -6.453413 2 C s
# 72 5.749808 3 C s 39 -4.913569 2 C s
# 14 4.245382 1 C s 42 3.762103 2 C pz
# 45 -3.193533 2 C py 6 -3.120730 1 C s
# 68 -3.111364 3 C s 167 -3.088885 6 O s
#
# Vector 107 Occ=0.000000D+00 E= 9.196783D-01
# MO Center= -1.2D-01, -4.7D-01, 4.0D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.927643 2 C s 68 -5.663318 3 C s
# 10 -5.317168 1 C s 138 -5.036366 5 O s
# 45 4.182636 2 C py 43 4.042971 2 C s
# 93 3.807661 4 Cl s 134 2.773845 5 O s
# 109 -2.609575 4 Cl s 41 2.588454 2 C py
#
# Vector 108 Occ=0.000000D+00 E= 9.352496D-01
# MO Center= 3.1D-01, -5.0D-01, -3.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.584331 2 C s 72 -5.019096 3 C s
# 14 -4.205259 1 C s 40 -2.464409 2 C px
# 167 2.472014 6 O s 134 -2.418287 5 O s
# 93 2.398383 4 Cl s 11 2.088641 1 C px
# 13 1.740333 1 C pz 71 1.708133 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.875333D-01
# MO Center= -1.9D-01, -8.7D-01, -6.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.227715 2 C s 72 5.632173 3 C s
# 109 -4.477597 4 Cl s 10 -3.276536 1 C s
# 42 -3.278248 2 C pz 138 -3.166837 5 O s
# 13 -2.802943 1 C pz 41 2.641173 2 C py
# 45 2.454874 2 C py 35 -2.328007 2 C s
#
# Vector 110 Occ=0.000000D+00 E= 1.002303D+00
# MO Center= 2.9D-01, -5.0D-01, -1.8D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.367985 3 C s 10 5.189223 1 C s
# 68 -3.947149 3 C s 43 -3.812752 2 C s
# 12 -3.620778 1 C py 134 -3.383563 5 O s
# 14 3.191253 1 C s 167 -2.890919 6 O s
# 69 2.617485 3 C px 41 2.243457 2 C py
#
# Vector 111 Occ=0.000000D+00 E= 1.026585D+00
# MO Center= -1.9D-01, -5.0D-01, -5.1D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.666474 2 C s 138 -6.169254 5 O s
# 14 -3.295176 1 C s 40 -3.081528 2 C px
# 167 -3.046424 6 O s 45 2.745914 2 C py
# 109 -2.639621 4 Cl s 72 2.498428 3 C s
# 46 -2.421870 2 C pz 71 -2.123017 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.039803D+00
# MO Center= -4.1D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.692894 2 C s 14 -8.880552 1 C s
# 39 4.859109 2 C s 10 -4.735688 1 C s
# 93 -3.876909 4 Cl s 46 -3.743136 2 C pz
# 163 2.936169 6 O s 134 -2.857446 5 O s
# 40 -2.512815 2 C px 135 -2.376789 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.076735D+00
# MO Center= 3.2D-01, -4.7D-01, -1.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.056534 2 C s 43 5.019553 2 C s
# 68 -3.677021 3 C s 138 -3.014070 5 O s
# 41 2.857465 2 C py 42 -2.717699 2 C pz
# 93 2.377216 4 Cl s 11 2.364950 1 C px
# 10 -2.291762 1 C s 12 -2.220563 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088035D+00
# MO Center= -1.1D-02, -8.1D-01, -4.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.500997 2 C s 10 4.280491 1 C s
# 163 3.513470 6 O s 138 -3.323846 5 O s
# 68 -3.290370 3 C s 72 -3.238068 3 C s
# 45 -2.908438 2 C py 206 -2.889735 9 H s
# 167 -2.371104 6 O s 93 2.156819 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.100216D+00
# MO Center= 5.0D-02, -8.0D-01, -6.4D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.110676 2 C s 14 -18.921653 1 C s
# 10 -7.236970 1 C s 138 -7.223608 5 O s
# 167 6.698347 6 O s 39 6.205441 2 C s
# 72 -6.088711 3 C s 45 5.667792 2 C py
# 68 -4.577696 3 C s 134 3.466833 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103139D+00
# MO Center= 2.8D-01, -7.1D-01, -3.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.140980 1 C s 43 -7.997922 2 C s
# 10 3.834861 1 C s 134 3.043595 5 O s
# 46 2.818318 2 C pz 11 -1.990560 1 C px
# 45 -1.881214 2 C py 93 1.750065 4 Cl s
# 71 -1.603843 3 C pz 196 -1.535627 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117458D+00
# MO Center= -6.1D-01, -8.1D-01, 1.0D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.620310 2 C s 14 -7.418959 1 C s
# 138 -7.339971 5 O s 10 -3.479918 1 C s
# 45 3.461897 2 C py 39 3.142796 2 C s
# 109 -2.341592 4 Cl s 134 2.074237 5 O s
# 15 2.008286 1 C px 135 -1.868279 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122264D+00
# MO Center= 7.6D-02, -9.0D-01, -6.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.847878 2 C s 10 -6.755703 1 C s
# 68 -5.154848 3 C s 43 4.716994 2 C s
# 14 -2.752187 1 C s 134 -2.551960 5 O s
# 42 -2.155713 2 C pz 163 2.112832 6 O s
# 64 2.022468 3 C s 11 1.857329 1 C px
#
# Vector 119 Occ=0.000000D+00 E= 1.150189D+00
# MO Center= 2.7D-01, -8.4D-01, -8.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.017844 2 C s 14 9.532476 1 C s
# 163 7.893444 6 O s 10 -6.642292 1 C s
# 167 -4.208635 6 O s 138 2.996577 5 O s
# 46 2.734144 2 C pz 11 2.641009 1 C px
# 39 2.183961 2 C s 159 -1.996619 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.156156D+00
# MO Center= -2.0D-01, -6.3D-01, 4.2D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.264919 2 C s 39 3.498477 2 C s
# 41 -3.338113 2 C py 68 3.072146 3 C s
# 138 -2.440511 5 O s 10 -2.314522 1 C s
# 205 -2.005029 9 H s 71 -1.973319 3 C pz
# 163 -1.806597 6 O s 70 -1.676143 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177392D+00
# MO Center= -1.5D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.214352 2 C s 72 -9.456068 3 C s
# 10 -8.432049 1 C s 39 6.860390 2 C s
# 14 -5.498330 1 C s 68 -5.000154 3 C s
# 44 3.926991 2 C px 167 3.685651 6 O s
# 46 3.458022 2 C pz 134 -3.466312 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.190300D+00
# MO Center= -1.4D-01, -6.0D-01, -3.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.422228 2 C s 163 -6.098303 6 O s
# 72 -5.087703 3 C s 45 4.497562 2 C py
# 14 -3.606626 1 C s 134 -3.159625 5 O s
# 15 2.914910 1 C px 167 2.886470 6 O s
# 68 -2.843758 3 C s 41 2.803205 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.213272D+00
# MO Center= 2.3D-01, -5.0D-01, 1.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.236312 1 C s 10 5.041114 1 C s
# 72 4.930432 3 C s 138 -4.679211 5 O s
# 134 4.542945 5 O s 43 -4.338508 2 C s
# 39 -4.149113 2 C s 68 3.587515 3 C s
# 167 -2.590180 6 O s 235 2.417187 12 H s
#
# Vector 124 Occ=0.000000D+00 E= 1.220869D+00
# MO Center= 3.8D-01, -5.3D-01, -4.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.509441 3 C s 72 8.016863 3 C s
# 43 -5.255771 2 C s 134 -4.850818 5 O s
# 40 -4.489302 2 C px 10 3.954338 1 C s
# 71 -3.055169 3 C pz 12 -2.924615 1 C py
# 64 -2.624245 3 C s 82 -2.325703 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.226809D+00
# MO Center= 1.9D-01, -4.1D-01, 3.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.153562 1 C s 39 -5.701627 2 C s
# 40 3.402630 2 C px 68 2.816393 3 C s
# 70 2.622197 3 C py 93 -2.568637 4 Cl s
# 6 -2.540435 1 C s 41 -2.458218 2 C py
# 11 -2.378546 1 C px 14 2.247393 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.263981D+00
# MO Center= 5.2D-02, -5.9D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.524476 3 C s 43 7.001837 2 C s
# 68 -6.425035 3 C s 134 -3.482419 5 O s
# 42 3.014078 2 C pz 11 -2.628834 1 C px
# 109 2.105088 4 Cl s 225 1.818693 11 H s
# 14 -1.672111 1 C s 64 1.596743 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272710D+00
# MO Center= 3.3D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.352998 2 C s 39 4.511056 2 C s
# 138 -3.450825 5 O s 134 -3.333213 5 O s
# 40 -2.965210 2 C px 10 2.877746 1 C s
# 68 -2.759803 3 C s 14 -2.545765 1 C s
# 93 -2.168434 4 Cl s 64 1.951257 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.309298D+00
# MO Center= 2.7D-01, -3.3D-01, -3.1D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.354005 1 C s 43 -3.818427 2 C s
# 35 -2.361559 2 C s 72 2.230913 3 C s
# 46 2.191706 2 C pz 70 -2.117610 3 C py
# 58 -2.049223 2 C dzz 42 -1.879815 2 C pz
# 13 1.694956 1 C pz 68 1.696942 3 C s
#
# Vector 129 Occ=0.000000D+00 E= 1.316006D+00
# MO Center= 3.3D-01, -4.3D-01, -2.9D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.641883 3 C s 43 8.073888 2 C s
# 10 -7.778480 1 C s 14 -5.851106 1 C s
# 64 -4.060061 3 C s 71 -3.830395 3 C pz
# 72 -3.150135 3 C s 13 -2.870120 1 C pz
# 85 -2.761841 3 C dyy 6 2.567663 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321162D+00
# MO Center= 4.0D-01, -4.2D-01, -1.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.551370 1 C s 10 6.246367 1 C s
# 72 -5.709607 3 C s 43 -4.865056 2 C s
# 39 -4.126498 2 C s 41 -3.932760 2 C py
# 70 -2.952550 3 C py 109 2.899721 4 Cl s
# 13 2.868728 1 C pz 215 2.850316 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 1.365549D+00
# MO Center= 2.6D-01, -5.0D-01, -5.2D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.476949 2 C s 68 -5.305800 3 C s
# 43 -4.993663 2 C s 134 4.275677 5 O s
# 13 4.070731 1 C pz 163 3.631174 6 O s
# 42 3.444449 2 C pz 71 3.452205 3 C pz
# 12 2.876739 1 C py 167 2.803074 6 O s
#
# Vector 132 Occ=0.000000D+00 E= 1.391432D+00
# MO Center= 1.5D-01, -4.2D-01, -2.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.180433 2 C s 10 -4.615262 1 C s
# 72 -3.694554 3 C s 163 -3.689140 6 O s
# 68 3.005723 3 C s 39 2.814772 2 C s
# 6 2.616759 1 C s 29 2.372778 1 C dzz
# 167 2.360560 6 O s 195 2.199093 8 H s
#
# Vector 133 Occ=0.000000D+00 E= 1.400950D+00
# MO Center= 1.1D-01, -5.3D-01, -1.9D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.280868 1 C s 68 4.767708 3 C s
# 134 -4.169426 5 O s 6 -4.029853 1 C s
# 163 3.179156 6 O s 45 -2.901827 2 C py
# 27 -2.873796 1 C dyy 29 -2.757041 1 C dzz
# 14 2.635427 1 C s 43 -2.490761 2 C s
#
# Vector 134 Occ=0.000000D+00 E= 1.412078D+00
# MO Center= 2.4D-02, -8.1D-01, -4.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.130702 1 C s 39 -5.461925 2 C s
# 68 5.256639 3 C s 43 -5.027904 2 C s
# 14 3.167669 1 C s 163 -3.092651 6 O s
# 235 3.012571 12 H s 245 2.973264 13 H s
# 167 -2.955438 6 O s 41 -2.658813 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425484D+00
# MO Center= 1.1D-01, -8.5D-01, -4.4D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.306993 1 C s 14 9.060182 1 C s
# 72 -5.416282 3 C s 43 -4.244107 2 C s
# 68 3.208268 3 C s 167 -3.168261 6 O s
# 134 -3.121441 5 O s 6 -3.052078 1 C s
# 109 2.854148 4 Cl s 40 -2.549176 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457001D+00
# MO Center= 2.4D-01, -7.2D-01, 2.0D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.440141 3 C s 10 -4.020854 1 C s
# 194 -3.107511 8 H s 42 -2.992049 2 C pz
# 138 -2.716832 5 O s 163 -2.501879 6 O s
# 43 -2.328231 2 C s 12 2.224283 1 C py
# 27 2.140422 1 C dyy 14 2.116154 1 C s
#
# Vector 137 Occ=0.000000D+00 E= 1.463588D+00
# MO Center= 3.3D-01, -7.2D-01, 2.2D-03, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.854966 2 C s 10 4.348069 1 C s
# 68 -3.929361 3 C s 205 -3.455448 9 H s
# 11 -2.557535 1 C px 72 -2.508333 3 C s
# 206 -2.469947 9 H s 45 -2.353114 2 C py
# 194 -2.262052 8 H s 134 -2.195865 5 O s
#
# Vector 138 Occ=0.000000D+00 E= 1.469742D+00
# MO Center= -2.4D-01, -4.6D-01, 3.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.704442 3 C s 42 3.840087 2 C pz
# 235 3.606824 12 H s 39 -3.574534 2 C s
# 64 -3.260126 3 C s 138 -3.191407 5 O s
# 134 -2.930926 5 O s 82 -2.740415 3 C dxx
# 6 2.678004 1 C s 27 2.373801 1 C dyy
#
# Vector 139 Occ=0.000000D+00 E= 1.483903D+00
# MO Center= 2.8D-01, -3.4D-01, -3.7D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.954655 1 C s 72 -5.178953 3 C s
# 39 -4.895486 2 C s 11 3.308698 1 C px
# 46 2.927210 2 C pz 35 2.822261 2 C s
# 41 -2.648066 2 C py 58 2.567923 2 C dzz
# 184 -2.525386 7 H s 93 2.456976 4 Cl s
#
# Vector 140 Occ=0.000000D+00 E= 1.525345D+00
# MO Center= 8.5D-01, -1.5D-01, 4.5D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.827919 3 C s 14 4.993453 1 C s
# 39 -3.596977 2 C s 85 -3.553765 3 C dyy
# 87 -3.301518 3 C dzz 64 -3.017580 3 C s
# 215 -2.795930 10 H s 185 -2.584848 7 H s
# 10 2.434598 1 C s 82 -2.406885 3 C dxx
#
# Vector 141 Occ=0.000000D+00 E= 1.545057D+00
# MO Center= 2.9D-01, -4.2D-01, -2.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.147832 3 C s 39 -4.284100 2 C s
# 64 3.846253 3 C s 184 -3.386478 7 H s
# 24 3.342618 1 C dxx 14 -3.203362 1 C s
# 82 3.074320 3 C dxx 68 -2.868132 3 C s
# 6 2.383022 1 C s 214 -2.255588 10 H s
#
# Vector 142 Occ=0.000000D+00 E= 1.570528D+00
# MO Center= 4.8D-01, -6.3D-01, 2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.129041 3 C s 14 -6.944735 1 C s
# 39 5.283108 2 C s 45 -3.973560 2 C py
# 41 -3.906428 2 C py 205 -3.918820 9 H s
# 204 -2.983184 9 H s 109 -2.929004 4 Cl s
# 215 -2.757154 10 H s 214 -2.626337 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593418D+00
# MO Center= 1.6D-01, -5.9D-01, 8.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.427691 2 C s 10 7.533637 1 C s
# 14 7.475834 1 C s 72 -5.276928 3 C s
# 58 -4.152892 2 C dzz 35 -3.600695 2 C s
# 167 -3.215349 6 O s 53 -3.196684 2 C dxx
# 205 -2.912899 9 H s 195 -2.886024 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609368D+00
# MO Center= 1.2D-01, -5.7D-01, 9.5D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.096284 3 C s 10 9.186388 1 C s
# 43 -7.276573 2 C s 167 -4.728447 6 O s
# 138 -4.534442 5 O s 6 -4.346536 1 C s
# 24 -3.568679 1 C dxx 27 -2.711663 1 C dyy
# 29 -2.681281 1 C dzz 109 -2.690134 4 Cl s
#
# Vector 145 Occ=0.000000D+00 E= 1.618850D+00
# MO Center= 2.6D-02, -3.2D-01, 1.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.202758 2 C s 68 -9.857849 3 C s
# 43 -6.821035 2 C s 72 6.425012 3 C s
# 35 -5.689056 2 C s 56 -4.676635 2 C dyy
# 53 -4.189835 2 C dxx 41 3.716008 2 C py
# 64 3.495224 3 C s 82 3.149302 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640569D+00
# MO Center= 2.4D-01, -6.4D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.852764 2 C s 10 -16.388315 1 C s
# 35 -7.387089 2 C s 56 -6.324188 2 C dyy
# 6 5.631151 1 C s 14 5.225056 1 C s
# 58 -5.059567 2 C dzz 68 -4.617706 3 C s
# 27 4.531498 1 C dyy 53 -4.136041 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.694109D+00
# MO Center= -6.8D-02, -4.8D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.833160 1 C s 39 -8.178522 2 C s
# 204 -3.501722 9 H s 43 3.395045 2 C s
# 35 3.282694 2 C s 57 -3.231142 2 C dyz
# 56 3.094391 2 C dyy 41 -3.071843 2 C py
# 24 -2.630000 1 C dxx 42 2.514918 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.799587D+00
# MO Center= 6.0D-02, 1.6D+00, 7.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.648792 4 Cl s 72 9.378606 3 C s
# 109 -7.293119 4 Cl s 43 -6.219379 2 C s
# 122 -5.141811 4 Cl dyy 119 -5.025116 4 Cl dxx
# 124 -5.018975 4 Cl dzz 68 -4.897077 3 C s
# 10 3.545536 1 C s 64 2.732714 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860596D+00
# MO Center= -4.8D-01, -7.3D-01, -6.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.134213 2 C s 14 -6.118112 1 C s
# 39 5.329754 2 C s 68 -3.687205 3 C s
# 72 -3.063966 3 C s 41 2.732629 2 C py
# 93 2.045355 4 Cl s 45 1.862119 2 C py
# 10 -1.762523 1 C s 57 1.569863 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.916219D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.007271 1 C s 39 -2.201828 2 C s
# 72 -2.193525 3 C s 10 2.101937 1 C s
# 134 -1.640419 5 O s 6 -1.598280 1 C s
# 27 -1.562967 1 C dyy 194 1.557175 8 H s
# 55 -1.159242 2 C dxz 57 1.144590 2 C dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.006514D+00
# MO Center= -1.9D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.474911 3 C s 43 4.280423 2 C s
# 42 -2.133118 2 C pz 46 1.572743 2 C pz
# 54 -1.381617 2 C dxy 14 1.317620 1 C s
# 224 -1.161715 11 H s 74 0.980700 3 C py
# 27 0.929071 1 C dyy 39 -0.911750 2 C s
#
# Vector 152 Occ=0.000000D+00 E= 2.042320D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.727495 2 C s 10 3.929714 1 C s
# 68 -3.860858 3 C s 72 -3.717351 3 C s
# 55 2.536707 2 C dxz 24 -2.066393 1 C dxx
# 14 -2.048674 1 C s 25 -1.557965 1 C dxy
# 109 1.518006 4 Cl s 93 -1.460076 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.121350D+00
# MO Center= -8.2D-01, -7.6D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.038117 1 C s 72 3.519629 3 C s
# 39 -2.808225 2 C s 134 -2.767515 5 O s
# 54 -2.372753 2 C dxy 35 2.146024 2 C s
# 204 -1.958731 9 H s 43 1.824789 2 C s
# 135 -1.646397 5 O px 41 -1.627131 2 C py
#
# Vector 154 Occ=0.000000D+00 E= 2.178059D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.267124 6 O s 14 -1.959434 1 C s
# 26 -1.886913 1 C dxz 138 1.860323 5 O s
# 68 -1.599708 3 C s 167 1.572482 6 O s
# 55 -1.546326 2 C dxz 165 1.373209 6 O py
# 234 1.251443 12 H s 10 -1.219098 1 C s
#
# Vector 155 Occ=0.000000D+00 E= 2.232631D+00
# MO Center= 1.9D-01, -1.1D+00, -1.5D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.278419 6 O s 43 -4.670957 2 C s
# 10 -4.431865 1 C s 12 2.311548 1 C py
# 14 2.282520 1 C s 28 -2.201337 1 C dyz
# 134 1.976007 5 O s 165 1.834905 6 O py
# 166 1.833634 6 O pz 164 1.730838 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274471D+00
# MO Center= -5.8D-01, -2.2D-01, -4.5D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.173396 2 C s 39 4.659612 2 C s
# 134 -4.218210 5 O s 138 -3.679547 5 O s
# 40 -3.642024 2 C px 135 -3.041158 5 O px
# 109 -2.823315 4 Cl s 163 -2.681366 6 O s
# 68 2.555856 3 C s 234 -2.174013 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322484D+00
# MO Center= -1.2D-02, 1.3D+00, 5.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.578145 2 C s 163 2.496379 6 O s
# 244 -2.317967 13 H s 103 -1.915799 4 Cl px
# 100 1.697021 4 Cl px 134 -1.692805 5 O s
# 72 -1.544980 3 C s 14 -1.351477 1 C s
# 164 -1.275534 6 O px 106 1.259725 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329238D+00
# MO Center= -2.2D-03, -8.4D-01, -1.2D+00, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.398384 6 O s 244 -7.070154 13 H s
# 164 -4.051759 6 O px 250 -2.909983 13 H px
# 72 2.700018 3 C s 134 -2.603286 5 O s
# 167 -2.227170 6 O s 245 1.956003 13 H s
# 45 -1.642945 2 C py 10 1.579023 1 C s
#
# Vector 159 Occ=0.000000D+00 E= 2.368091D+00
# MO Center= -7.5D-01, 8.2D-03, 1.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.455236 2 C s 234 6.252447 12 H s
# 134 -5.795446 5 O s 72 -5.422337 3 C s
# 14 -3.887317 1 C s 136 -3.644801 5 O py
# 241 -2.429035 12 H py 39 -2.357031 2 C s
# 244 1.565216 13 H s 35 1.527223 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.375699D+00
# MO Center= -3.2D-02, 1.3D+00, 5.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.020881 2 C s 39 3.977126 2 C s
# 134 -3.394887 5 O s 14 2.399738 1 C s
# 244 1.976225 13 H s 105 1.892666 4 Cl pz
# 163 -1.631335 6 O s 102 -1.600796 4 Cl pz
# 72 1.528748 3 C s 41 1.291106 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424515D+00
# MO Center= 6.6D-02, 1.7D+00, 9.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.798118 2 C s 39 4.987274 2 C s
# 14 -3.444398 1 C s 68 -2.844294 3 C s
# 10 -2.666811 1 C s 134 -1.913514 5 O s
# 115 1.830337 4 Cl dxz 121 -1.351535 4 Cl dxz
# 72 -1.228661 3 C s 45 1.185090 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.447737D+00
# MO Center= -1.6D-01, 1.2D+00, 7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.161743 2 C s 134 4.479200 5 O s
# 68 -3.701820 3 C s 234 -3.647507 12 H s
# 136 2.148670 5 O py 35 -1.957593 2 C s
# 10 -1.748761 1 C s 71 1.596847 3 C pz
# 53 -1.450611 2 C dxx 45 1.438368 2 C py
#
# Vector 163 Occ=0.000000D+00 E= 2.459596D+00
# MO Center= -6.8D-02, 9.3D-01, 6.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.301331 2 C s 10 -3.159768 1 C s
# 138 -2.727202 5 O s 35 -2.698610 2 C s
# 56 -2.349101 2 C dyy 68 -2.299367 3 C s
# 72 2.008011 3 C s 58 -1.922938 2 C dzz
# 234 -1.865057 12 H s 104 1.840660 4 Cl py
#
# Vector 164 Occ=0.000000D+00 E= 2.530432D+00
# MO Center= 8.8D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.779659 2 C s 14 -2.800983 1 C s
# 138 -1.545217 5 O s 114 -1.413690 4 Cl dxy
# 45 1.306554 2 C py 120 1.242657 4 Cl dxy
# 40 -1.223152 2 C px 215 -1.200626 10 H s
# 73 1.133946 3 C px 39 1.116663 2 C s
#
# Vector 165 Occ=0.000000D+00 E= 2.606229D+00
# MO Center= 8.4D-02, 1.4D+00, 8.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.972812 2 C s 138 -2.199660 5 O s
# 10 -2.030884 1 C s 35 -1.943737 2 C s
# 68 -1.870267 3 C s 41 1.845634 2 C py
# 163 1.844305 6 O s 72 1.624262 3 C s
# 56 -1.581859 2 C dyy 123 -1.524344 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638826D+00
# MO Center= 1.5D-01, -7.6D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.973810 1 C s 43 -3.934276 2 C s
# 10 3.177868 1 C s 93 2.284967 4 Cl s
# 167 -2.253218 6 O s 184 2.072841 7 H s
# 163 1.604782 6 O s 11 -1.596203 1 C px
# 194 -1.460558 8 H s 45 -1.444897 2 C py
#
# Vector 167 Occ=0.000000D+00 E= 2.689655D+00
# MO Center= -1.9D-01, 7.9D-01, 5.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.366611 4 Cl s 43 -5.166869 2 C s
# 68 -4.653860 3 C s 14 2.913771 1 C s
# 39 2.578146 2 C s 138 2.457641 5 O s
# 134 -1.858619 5 O s 119 -1.753095 4 Cl dxx
# 124 -1.742767 4 Cl dzz 92 -1.568794 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.713290D+00
# MO Center= -6.0D-01, -2.0D-01, -4.4D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.041276 2 C s 72 -9.113965 3 C s
# 14 -8.483980 1 C s 39 -5.169617 2 C s
# 45 3.333519 2 C py 134 2.117718 5 O s
# 138 -2.082296 5 O s 93 1.828188 4 Cl s
# 15 1.650789 1 C px 68 -1.644829 3 C s
#
# Vector 169 Occ=0.000000D+00 E= 2.773148D+00
# MO Center= 5.0D-01, -4.0D-01, 6.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.256333 3 C s 214 3.164300 10 H s
# 204 -2.942017 9 H s 68 -2.762129 3 C s
# 109 -2.009331 4 Cl s 138 -2.015405 5 O s
# 43 -1.936066 2 C s 163 -1.672717 6 O s
# 41 -1.655024 2 C py 184 1.562962 7 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.807764D+00
# MO Center= 2.3D-01, -1.6D-02, 5.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.632932 11 H s 14 -2.724816 1 C s
# 69 2.478069 3 C px 194 -2.123499 8 H s
# 214 -2.019000 10 H s 71 -1.660813 3 C pz
# 163 -1.329898 6 O s 134 -1.251375 5 O s
# 39 1.230662 2 C s 244 -1.161117 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847384D+00
# MO Center= 8.3D-01, -6.5D-01, -5.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.544164 1 C s 184 3.910327 7 H s
# 68 2.922187 3 C s 43 -2.479375 2 C s
# 11 -2.171800 1 C px 41 -2.100910 2 C py
# 10 -1.791442 1 C s 204 -1.392365 9 H s
# 39 -1.368739 2 C s 183 -1.206120 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.920752D+00
# MO Center= 1.2D-01, -2.8D-01, -3.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.265934 2 C s 194 -2.594716 8 H s
# 72 -2.496033 3 C s 224 -2.433151 11 H s
# 35 -2.062156 2 C s 14 -1.816326 1 C s
# 184 1.784540 7 H s 244 -1.690860 13 H s
# 12 1.606198 1 C py 134 -1.573368 5 O s
#
# Vector 173 Occ=0.000000D+00 E= 3.011976D+00
# MO Center= 2.7D-01, -9.5D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.739939 9 H s 41 3.662768 2 C py
# 14 2.336496 1 C s 134 -2.001714 5 O s
# 214 1.669794 10 H s 56 -1.419179 2 C dyy
# 203 -1.210328 9 H s 57 1.085406 2 C dyz
# 35 -1.055902 2 C s 211 1.039178 9 H py
#
# Vector 174 Occ=0.000000D+00 E= 3.043860D+00
# MO Center= 4.5D-01, -2.8D-01, 1.1D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.890610 2 C s 14 -3.206257 1 C s
# 194 -3.184677 8 H s 10 3.026440 1 C s
# 68 -2.965408 3 C s 72 -2.696120 3 C s
# 214 2.425755 10 H s 184 -2.166816 7 H s
# 163 -2.141184 6 O s 167 2.080041 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.133678D+00
# MO Center= 2.0D-01, -7.8D-01, 1.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.594020 1 C s 204 -2.964317 9 H s
# 224 -2.922558 11 H s 167 -2.688341 6 O s
# 41 -2.455792 2 C py 14 2.382404 1 C s
# 72 -2.300042 3 C s 68 2.234361 3 C s
# 138 -2.013137 5 O s 43 1.922154 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190662D+00
# MO Center= 1.2D-01, -2.9D-01, 7.3D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.467917 5 O s 214 -2.478921 10 H s
# 43 2.068064 2 C s 138 -1.988489 5 O s
# 69 1.685465 3 C px 224 1.551637 11 H s
# 151 -1.284471 5 O dyy 153 -1.140458 5 O dzz
# 73 -1.029082 3 C px 148 -1.003681 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201902D+00
# MO Center= 4.5D-01, -7.9D-01, -7.8D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.711778 2 C s 14 5.603015 1 C s
# 163 5.438386 6 O s 39 3.848006 2 C s
# 167 -3.166048 6 O s 68 -2.865969 3 C s
# 10 -2.140007 1 C s 177 -1.702747 6 O dxx
# 194 -1.670792 8 H s 138 1.577544 5 O s
#
# Vector 178 Occ=0.000000D+00 E= 3.274758D+00
# MO Center= 3.8D-01, -7.2D-01, -7.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.232728 2 C s 163 -4.987172 6 O s
# 14 -4.454560 1 C s 72 -3.478459 3 C s
# 167 3.107618 6 O s 214 -1.633857 10 H s
# 204 -1.568237 9 H s 177 1.403895 6 O dxx
# 244 1.373330 13 H s 180 1.193991 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.302309D+00
# MO Center= -5.4D-01, -5.3D-01, -7.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.909123 5 O s 43 5.247991 2 C s
# 138 -5.198647 5 O s 14 -2.299185 1 C s
# 151 -2.124523 5 O dyy 153 -2.047099 5 O dzz
# 163 2.011992 6 O s 148 -1.971651 5 O dxx
# 10 -1.946710 1 C s 184 1.926364 7 H s
#
# Vector 180 Occ=0.000000D+00 E= 3.350886D+00
# MO Center= 4.3D-01, 2.4D-02, 5.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.483237 3 C py 42 2.453314 2 C pz
# 134 -2.164025 5 O s 10 2.106350 1 C s
# 66 1.675491 3 C py 41 1.606624 2 C py
# 104 1.587236 4 Cl py 39 1.528580 2 C s
# 86 -1.491759 3 C dyz 163 -1.482919 6 O s
#
# Vector 181 Occ=0.000000D+00 E= 3.368651D+00
# MO Center= 4.1D-01, -2.5D-01, 3.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.659652 6 O s 68 -3.649335 3 C s
# 72 -3.076645 3 C s 10 -2.869614 1 C s
# 214 -2.667365 10 H s 64 2.238207 3 C s
# 194 2.066270 8 H s 224 -2.062255 11 H s
# 82 2.028221 3 C dxx 14 1.920219 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.407556D+00
# MO Center= 4.0D-01, -4.5D-01, -1.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.657483 1 C s 43 -3.123053 2 C s
# 13 2.821970 1 C pz 163 2.651130 6 O s
# 39 -2.414545 2 C s 68 -2.425872 3 C s
# 14 2.290407 1 C s 64 2.143195 3 C s
# 42 2.094452 2 C pz 72 1.820829 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.458001D+00
# MO Center= 4.0D-01, -3.7D-01, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.714710 2 C s 163 -4.871196 6 O s
# 14 -3.756969 1 C s 72 -1.950305 3 C s
# 184 1.596931 7 H s 138 -1.585249 5 O s
# 28 1.317629 1 C dyz 45 1.208015 2 C py
# 39 -1.183831 2 C s 167 1.180962 6 O s
#
# Vector 184 Occ=0.000000D+00 E= 3.484529D+00
# MO Center= 1.5D-01, -5.5D-01, 3.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.209578 5 O s 43 -3.043051 2 C s
# 40 2.562665 2 C px 163 2.558757 6 O s
# 14 2.273776 1 C s 39 -1.863958 2 C s
# 135 1.752086 5 O px 36 1.706584 2 C px
# 214 1.707872 10 H s 72 1.527616 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.498814D+00
# MO Center= 3.0D-01, -3.1D-01, 5.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.920423 5 O s 138 -1.504937 5 O s
# 39 -1.350440 2 C s 41 1.337711 2 C py
# 163 -1.295341 6 O s 72 1.239956 3 C s
# 184 1.186914 7 H s 204 1.183053 9 H s
# 135 1.159595 5 O px 86 1.114014 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509045D+00
# MO Center= 4.5D-01, -3.4D-01, 1.3D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.834164 3 C s 43 3.792405 2 C s
# 68 2.610889 3 C s 224 -2.597941 11 H s
# 42 -2.053875 2 C pz 65 -1.672450 3 C px
# 25 -1.529869 1 C dxy 10 -1.498797 1 C s
# 11 1.458751 1 C px 69 -1.342055 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.531362D+00
# MO Center= 3.6D-01, -3.0D-01, 4.7D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.475082 1 C s 134 2.439577 5 O s
# 204 2.434415 9 H s 72 -2.343152 3 C s
# 214 2.245351 10 H s 35 -1.968125 2 C s
# 138 -1.797547 5 O s 83 1.629379 3 C dxy
# 64 -1.563184 3 C s 69 -1.459556 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.563994D+00
# MO Center= 4.1D-01, -5.6D-01, -2.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.149559 1 C s 163 3.029400 6 O s
# 39 -2.914560 2 C s 43 -2.442128 2 C s
# 194 2.279300 8 H s 13 2.131020 1 C pz
# 68 2.129167 3 C s 224 2.004882 11 H s
# 71 -1.961233 3 C pz 184 -1.913736 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597535D+00
# MO Center= 4.9D-01, -4.0D-01, -1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.311543 3 C s 194 2.706711 8 H s
# 12 -2.113511 1 C py 39 2.022429 2 C s
# 8 -1.827815 1 C py 41 1.766691 2 C py
# 68 -1.600432 3 C s 109 -1.506906 4 Cl s
# 14 -1.423747 1 C s 71 1.429260 3 C pz
#
# Vector 190 Occ=0.000000D+00 E= 3.627676D+00
# MO Center= 3.5D-01, -5.1D-01, -1.6D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.147330 2 C s 10 -3.729877 1 C s
# 55 -2.242822 2 C dxz 42 -1.905243 2 C pz
# 163 1.791102 6 O s 35 -1.763364 2 C s
# 41 1.601024 2 C py 28 -1.576080 1 C dyz
# 204 1.457735 9 H s 69 1.365379 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.642987D+00
# MO Center= 2.7D-01, -6.8D-01, -3.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.746122 2 C s 10 6.477010 1 C s
# 43 -4.672651 2 C s 14 3.612980 1 C s
# 6 -3.418533 1 C s 68 3.191644 3 C s
# 167 -2.779607 6 O s 194 2.765501 8 H s
# 57 -2.697023 2 C dyz 41 -2.473515 2 C py
#
# Vector 192 Occ=0.000000D+00 E= 3.670340D+00
# MO Center= 3.3D-01, -7.3D-01, -6.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.185814 1 C s 55 -2.158397 2 C dxz
# 7 1.665165 1 C px 40 1.661650 2 C px
# 72 -1.650266 3 C s 13 -1.545455 1 C pz
# 29 -1.440753 1 C dzz 42 -1.445539 2 C pz
# 38 -1.190410 2 C pz 37 1.030847 2 C py
#
# Vector 193 Occ=0.000000D+00 E= 3.675532D+00
# MO Center= 1.3D-01, -7.4D-01, -7.6D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.326841 5 O s 43 2.211936 2 C s
# 54 -1.870084 2 C dxy 163 -1.744891 6 O s
# 184 1.717687 7 H s 58 1.686360 2 C dzz
# 24 -1.543702 1 C dxx 26 1.497119 1 C dxz
# 68 -1.352473 3 C s 14 -1.211163 1 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.685919D+00
# MO Center= 5.1D-01, -4.0D-01, 1.7D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.964572 3 C s 14 2.028104 1 C s
# 57 -1.580535 2 C dyz 72 -1.457657 3 C s
# 224 -1.422515 11 H s 25 1.301735 1 C dxy
# 71 -1.254626 3 C pz 163 1.256191 6 O s
# 10 -1.157567 1 C s 184 1.158315 7 H s
#
# Vector 195 Occ=0.000000D+00 E= 3.710858D+00
# MO Center= 1.8D-01, -6.1D-01, 8.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.219415 10 H s 57 2.155102 2 C dyz
# 43 1.974056 2 C s 194 1.795288 8 H s
# 84 -1.668588 3 C dxz 54 -1.588253 2 C dxy
# 224 -1.514140 11 H s 65 -1.441446 3 C px
# 14 -1.366768 1 C s 82 -1.281278 3 C dxx
#
# Vector 196 Occ=0.000000D+00 E= 3.738835D+00
# MO Center= 1.4D-01, -5.4D-01, -4.5D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.710807 9 H s 56 -3.671571 2 C dyy
# 134 -3.650435 5 O s 39 3.630843 2 C s
# 184 2.635062 7 H s 35 -2.451382 2 C s
# 24 -1.979299 1 C dxx 43 1.819248 2 C s
# 40 -1.742681 2 C px 7 -1.541121 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.820100D+00
# MO Center= -1.1D-01, -3.6D-01, -3.4D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.804461 2 C s 58 -1.871965 2 C dzz
# 25 1.384010 1 C dxy 214 1.390225 10 H s
# 35 -1.321440 2 C s 83 1.321117 3 C dxy
# 65 -1.292312 3 C px 40 -1.260740 2 C px
# 224 -1.190154 11 H s 69 -1.183432 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.860758D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.058200 2 C s 14 4.035682 1 C s
# 39 -2.746960 2 C s 10 2.432367 1 C s
# 72 -1.549995 3 C s 109 1.238616 4 Cl s
# 17 1.174059 1 C pz 248 0.900857 13 H py
# 42 0.876581 2 C pz 194 -0.744308 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.883569D+00
# MO Center= -2.0D-01, -3.4D-01, 1.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.180351 3 C s 43 -1.899201 2 C s
# 72 1.883510 3 C s 14 -1.799274 1 C s
# 39 -1.588427 2 C s 54 1.380594 2 C dxy
# 64 -1.283660 3 C s 28 -1.091192 1 C dyz
# 57 1.047215 2 C dyz 204 1.013644 9 H s
#
# Vector 200 Occ=0.000000D+00 E= 3.911479D+00
# MO Center= 1.7D-01, -2.7D-01, 1.9D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.869698 2 C s 39 2.636422 2 C s
# 72 -2.325294 3 C s 68 -1.884315 3 C s
# 14 -1.665658 1 C s 134 -1.618762 5 O s
# 205 -0.967286 9 H s 58 -0.947867 2 C dzz
# 69 0.834112 3 C px 163 0.834428 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.952457D+00
# MO Center= 5.7D-01, -2.5D-01, 9.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.733271 2 C s 14 -2.324177 1 C s
# 72 -1.970945 3 C s 39 1.521284 2 C s
# 69 -1.254493 3 C px 138 -1.124240 5 O s
# 41 -1.073489 2 C py 205 -1.012730 9 H s
# 44 0.907807 2 C px 215 0.851666 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.987524D+00
# MO Center= 7.2D-01, -3.2D-01, -4.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.975195 2 C s 72 -2.367636 3 C s
# 39 0.874297 2 C s 163 0.857175 6 O s
# 45 0.813802 2 C py 195 -0.806888 8 H s
# 25 0.774751 1 C dxy 191 -0.751570 7 H py
# 188 0.747713 7 H py 13 -0.718565 1 C pz
#
# Vector 203 Occ=0.000000D+00 E= 4.028137D+00
# MO Center= 6.7D-01, -5.3D-01, -2.4D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.100159 2 C s 72 -1.751231 3 C s
# 204 -1.331221 9 H s 41 -1.252454 2 C py
# 205 -0.981296 9 H s 10 0.975968 1 C s
# 12 0.860201 1 C py 69 -0.844026 3 C px
# 163 -0.823532 6 O s 215 0.816364 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.048316D+00
# MO Center= -1.5D-01, -5.7D-01, 2.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.049712 2 C s 72 -3.311516 3 C s
# 134 -2.457810 5 O s 40 -2.107262 2 C px
# 14 -2.067587 1 C s 10 1.986221 1 C s
# 41 -1.557218 2 C py 39 -1.408578 2 C s
# 135 -1.161252 5 O px 204 -1.126415 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080207D+00
# MO Center= 1.6D-01, -7.5D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.897881 3 C s 43 -2.802861 2 C s
# 39 -1.958544 2 C s 10 1.864166 1 C s
# 42 1.660468 2 C pz 11 -1.424716 1 C px
# 109 -1.148642 4 Cl s 184 1.043748 7 H s
# 163 0.991166 6 O s 224 -0.968581 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.101198D+00
# MO Center= 1.6D-01, -5.3D-01, -1.0D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -1.774453 2 C s 14 1.739053 1 C s
# 39 -1.461914 2 C s 68 1.371883 3 C s
# 72 1.306610 3 C s 36 0.959608 2 C px
# 224 -0.941165 11 H s 70 -0.828679 3 C py
# 135 0.810305 5 O px 93 0.799187 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.125981D+00
# MO Center= -5.4D-02, -8.2D-01, -1.1D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.272225 1 C s 10 2.003544 1 C s
# 72 -1.614052 3 C s 184 1.300042 7 H s
# 12 1.142789 1 C py 194 -1.089255 8 H s
# 46 1.045202 2 C pz 68 -0.980080 3 C s
# 204 -0.936437 9 H s 24 -0.843957 1 C dxx
#
# Vector 208 Occ=0.000000D+00 E= 4.162668D+00
# MO Center= 4.9D-01, -4.1D-01, 3.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.825119 3 C s 39 -2.196525 2 C s
# 71 -1.812994 3 C pz 163 -1.668102 6 O s
# 134 1.487017 5 O s 64 -1.370016 3 C s
# 72 -1.353580 3 C s 93 -1.340066 4 Cl s
# 82 -1.138503 3 C dxx 13 -1.083843 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.194235D+00
# MO Center= 4.1D-01, -5.9D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.446100 1 C s 39 -2.825304 2 C s
# 68 2.243763 3 C s 11 -1.819540 1 C px
# 72 1.616226 3 C s 12 -1.551173 1 C py
# 163 -1.379584 6 O s 204 -1.358097 9 H s
# 35 1.335932 2 C s 6 -1.145450 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201439D+00
# MO Center= -1.7D-01, -7.7D-01, 1.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.892710 1 C s 43 -2.013743 2 C s
# 235 1.557971 12 H s 42 -1.371903 2 C pz
# 41 -1.144513 2 C py 46 1.096647 2 C pz
# 234 -1.025318 12 H s 224 0.997071 11 H s
# 136 0.974595 5 O py 212 0.925489 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.228770D+00
# MO Center= 4.6D-01, -1.7D-01, 5.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.426527 3 C s 68 2.339039 3 C s
# 10 -1.946866 1 C s 14 -1.814184 1 C s
# 39 -1.458296 2 C s 109 -1.238577 4 Cl s
# 163 1.105872 6 O s 134 1.011509 5 O s
# 40 0.977904 2 C px 204 -0.979148 9 H s
#
# Vector 212 Occ=0.000000D+00 E= 4.251353D+00
# MO Center= -1.4D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.146978 3 C s 14 2.004974 1 C s
# 163 1.898987 6 O s 245 -1.841536 13 H s
# 12 1.497214 1 C py 109 1.327728 4 Cl s
# 41 -1.205678 2 C py 235 -1.131862 12 H s
# 13 0.970039 1 C pz 177 -0.958276 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.286425D+00
# MO Center= -7.9D-01, -7.3D-01, -3.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.714768 2 C s 134 3.302738 5 O s
# 39 -2.647056 2 C s 14 -2.132055 1 C s
# 72 -1.934213 3 C s 204 -1.375760 9 H s
# 40 1.362410 2 C px 41 -1.198310 2 C py
# 235 -1.139218 12 H s 93 -1.114069 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.296970D+00
# MO Center= 1.4D-01, -1.0D-01, -6.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.505365 2 C s 39 4.462355 2 C s
# 41 3.066492 2 C py 35 -2.269963 2 C s
# 72 -2.108026 3 C s 14 -2.073808 1 C s
# 204 1.784842 9 H s 45 1.747851 2 C py
# 68 -1.710624 3 C s 56 -1.643292 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.343891D+00
# MO Center= 1.1D-01, -1.0D+00, -3.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.064703 3 C s 14 -2.294397 1 C s
# 68 1.563977 3 C s 184 1.456256 7 H s
# 42 -1.278475 2 C pz 39 1.129368 2 C s
# 38 1.051807 2 C pz 11 -1.020944 1 C px
# 235 -0.997328 12 H s 109 -0.987711 4 Cl s
#
# Vector 216 Occ=0.000000D+00 E= 4.575651D+00
# MO Center= 1.1D-01, 1.6D+00, 8.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.965408 4 Cl s 92 6.349270 4 Cl s
# 119 -4.469883 4 Cl dxx 124 -4.452990 4 Cl dzz
# 122 -4.415043 4 Cl dyy 109 -3.974029 4 Cl s
# 91 -3.682456 4 Cl s 113 -3.138250 4 Cl dxx
# 116 -3.133672 4 Cl dyy 118 -3.145196 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.606615D+00
# MO Center= 5.3D-01, -3.5D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.281016 4 Cl s 72 -2.947489 3 C s
# 43 -2.078621 2 C s 68 -2.003032 3 C s
# 92 1.559005 4 Cl s 205 1.374920 9 H s
# 215 1.267108 10 H s 124 -1.247899 4 Cl dzz
# 119 -1.179686 4 Cl dxx 41 1.151607 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803051D+00
# MO Center= 6.0D-01, -3.7D-01, 5.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.790785 3 C s 14 -2.374199 1 C s
# 109 -1.582510 4 Cl s 43 -1.571318 2 C s
# 38 -1.513281 2 C pz 42 -1.052343 2 C pz
# 67 -0.938445 3 C pz 215 -0.913810 10 H s
# 6 -0.895894 1 C s 9 -0.858727 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.948961D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.042311 2 C s 72 -3.319600 3 C s
# 39 -1.599258 2 C s 14 -1.570372 1 C s
# 205 -1.428154 9 H s 37 1.213558 2 C py
# 68 1.142351 3 C s 206 -1.098919 9 H s
# 109 1.059355 4 Cl s 10 1.031293 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036176D+00
# MO Center= 4.9D-01, -2.7D-01, 3.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -1.090922 2 C s 10 0.996818 1 C s
# 65 -0.882174 3 C px 184 -0.815060 7 H s
# 224 -0.755904 11 H s 43 0.667458 2 C s
# 7 0.654632 1 C px 68 0.654356 3 C s
# 229 0.636449 11 H pz 217 -0.627291 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089792D+00
# MO Center= 4.7D-01, -9.8D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.150275 2 C s 14 -1.291837 1 C s
# 72 -1.198682 3 C s 134 -0.910209 5 O s
# 161 -0.828556 6 O py 162 0.775787 6 O pz
# 45 0.771842 2 C py 17 -0.761652 1 C pz
# 214 0.717803 10 H s 163 -0.714187 6 O s
#
# Vector 222 Occ=0.000000D+00 E= 5.133218D+00
# MO Center= 5.4D-01, -9.2D-01, -8.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.172468 2 C s 196 1.114222 8 H s
# 72 1.068096 3 C s 10 -0.994779 1 C s
# 15 0.908692 1 C px 14 -0.881538 1 C s
# 16 -0.884506 1 C py 44 -0.883239 2 C px
# 46 -0.862185 2 C pz 161 0.864479 6 O py
#
# Vector 223 Occ=0.000000D+00 E= 5.188920D+00
# MO Center= -1.1D+00, -7.2D-01, -8.4D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.937078 1 C s 68 1.539550 3 C s
# 133 -1.545097 5 O pz 46 1.479463 2 C pz
# 129 1.174267 5 O pz 137 1.161016 5 O pz
# 42 -1.042405 2 C pz 45 0.775445 2 C py
# 10 -0.764787 1 C s 109 -0.753792 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.588557D+00
# MO Center= -1.2D+00, -7.3D-01, 3.5D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.521501 2 C s 131 1.546449 5 O px
# 134 -1.423288 5 O s 35 -1.287507 2 C s
# 53 -1.229302 2 C dxx 72 1.182016 3 C s
# 127 -1.054465 5 O px 36 0.949496 2 C px
# 132 0.903942 5 O py 148 0.834369 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617525D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.050071 1 C s 39 -1.373432 2 C s
# 162 1.265164 6 O pz 161 1.070063 6 O py
# 8 0.912321 1 C py 138 -0.872393 5 O s
# 158 -0.870313 6 O pz 6 -0.805070 1 C s
# 177 0.766458 6 O dxx 57 0.755489 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.990850D+00
# MO Center= -7.5D-01, -9.9D-01, -8.9D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.740174 2 C s 72 -2.017366 3 C s
# 39 -1.558145 2 C s 132 -1.340845 5 O py
# 160 -1.274771 6 O px 41 -1.206215 2 C py
# 234 1.125150 12 H s 204 -1.060296 9 H s
# 151 -1.048111 5 O dyy 244 -0.977505 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.011042D+00
# MO Center= -6.1D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.965101 2 C s 160 -1.465463 6 O px
# 244 -1.351584 13 H s 234 -1.255734 12 H s
# 132 1.193886 5 O py 177 0.988701 6 O dxx
# 56 -0.963628 2 C dyy 156 0.870223 6 O px
# 151 0.768581 5 O dyy 14 0.755524 1 C s
#
# Vector 228 Occ=0.000000D+00 E= 6.918995D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.830106 2 C s 14 -2.018747 1 C s
# 10 -1.323936 1 C s 146 1.294902 5 O dyz
# 172 -1.064609 6 O dxy 72 -0.930864 3 C s
# 173 0.893550 6 O dxz 152 -0.812686 5 O dyz
# 41 0.801873 2 C py 45 0.792584 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.957336D+00
# MO Center= -6.7D-01, -1.2D+00, -9.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.406163 5 O dyz 43 1.212389 2 C s
# 39 1.164103 2 C s 72 -1.102257 3 C s
# 172 1.027982 6 O dxy 152 -0.906056 5 O dyz
# 173 -0.883210 6 O dxz 10 -0.820443 1 C s
# 178 -0.652594 6 O dxy 57 0.577880 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.034104D+00
# MO Center= -6.4D-01, -1.2D+00, -9.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.388456 3 C s 144 1.274890 5 O dxz
# 10 -1.234216 1 C s 150 -0.911081 5 O dxz
# 43 -0.660023 2 C s 55 -0.632925 2 C dxz
# 172 -0.588155 6 O dxy 39 0.578672 2 C s
# 176 0.576196 6 O dzz 174 -0.560471 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.056102D+00
# MO Center= -4.6D-01, -1.3D+00, -1.2D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.106541 1 C s 134 -1.059464 5 O s
# 144 -1.004711 5 O dxz 14 0.954667 1 C s
# 42 -0.807184 2 C pz 150 0.712268 5 O dxz
# 176 0.679596 6 O dzz 174 -0.669848 6 O dyy
# 72 -0.595564 3 C s 6 -0.510661 1 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.127925D+00
# MO Center= -1.1D+00, -8.9D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.730445 2 C s 134 1.645889 5 O s
# 143 -1.441488 5 O dxy 43 -1.370503 2 C s
# 234 -1.220918 12 H s 136 1.149506 5 O py
# 149 1.104057 5 O dxy 10 -1.018072 1 C s
# 35 -0.896780 2 C s 54 0.861377 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.173619D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.940661 6 O s 14 -1.630756 1 C s
# 43 1.364740 2 C s 173 1.167715 6 O dxz
# 144 1.124665 5 O dxz 244 -0.995918 13 H s
# 175 -0.893522 6 O dyz 179 -0.896723 6 O dxz
# 164 -0.885709 6 O px 150 -0.873689 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.272284D+00
# MO Center= 1.6D-01, -1.6D+00, -2.0D+00, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.390135 6 O s 43 -1.950509 2 C s
# 175 -1.540108 6 O dyz 181 1.421392 6 O dyz
# 6 -1.297921 1 C s 244 -1.198582 13 H s
# 14 1.146105 1 C s 166 1.104175 6 O pz
# 165 1.073387 6 O py 10 -0.949582 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299456D+00
# MO Center= -1.2D+00, -8.4D-01, -2.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.430245 5 O s 43 -2.188730 2 C s
# 135 1.425055 5 O px 40 1.342928 2 C px
# 234 -1.316838 12 H s 35 -1.240555 2 C s
# 153 -1.115841 5 O dzz 143 1.073889 5 O dxy
# 138 1.024522 5 O s 68 -0.975207 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.488244D+00
# MO Center= -1.2D+00, -8.7D-01, -2.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.597835 2 C s 234 -1.785639 12 H s
# 138 -1.769195 5 O s 135 -1.475864 5 O px
# 39 1.404346 2 C s 136 1.344435 5 O py
# 40 -1.122712 2 C px 151 1.112014 5 O dyy
# 14 -1.024186 1 C s 145 -1.019667 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.496392D+00
# MO Center= -1.4D-03, -1.5D+00, -1.8D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.154947 2 C s 244 1.939481 13 H s
# 164 1.639977 6 O px 72 -1.459705 3 C s
# 14 -1.304256 1 C s 171 1.062483 6 O dxx
# 177 -1.061840 6 O dxx 10 -1.042415 1 C s
# 250 0.962319 13 H px 45 0.922378 2 C py
#
# Vector 238 Occ=0.000000D+00 E= 8.756736D+00
# MO Center= 4.8D-01, 6.9D-02, 1.2D+00, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.092825 3 C s 64 6.011544 3 C s
# 76 -3.133448 3 C dxx 79 -3.126772 3 C dyy
# 81 -3.121258 3 C dzz 82 -2.756237 3 C dxx
# 87 -2.739254 3 C dzz 85 -2.688753 3 C dyy
# 10 -2.041618 1 C s 43 -1.921356 2 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839874D+00
# MO Center= 3.3D-01, -7.1D-01, -4.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.733787 2 C s 10 7.512294 1 C s
# 6 3.660967 1 C s 35 -3.570056 2 C s
# 68 2.947245 3 C s 56 2.353403 2 C dyy
# 27 -2.305655 1 C dyy 53 2.288141 2 C dxx
# 18 -2.229148 1 C dxx 21 -2.237472 1 C dyy
#
# Vector 240 Occ=0.000000D+00 E= 8.843812D+00
# MO Center= 3.0D-01, -7.4D-01, -4.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.730536 2 C s 10 5.025254 1 C s
# 6 4.328945 1 C s 14 4.176869 1 C s
# 43 -4.197334 2 C s 35 3.889624 2 C s
# 56 -2.507094 2 C dyy 58 -2.389261 2 C dzz
# 47 -2.366813 2 C dxx 52 -2.372723 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434102D+01
# MO Center= 7.5D-02, 1.9D+00, 9.3D-01, r^2= 3.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.352410 4 Cl s 92 4.869093 4 Cl s
# 90 -3.142703 4 Cl s 113 -2.636780 4 Cl dxx
# 116 -2.644126 4 Cl dyy 118 -2.636447 4 Cl dzz
# 119 -2.111047 4 Cl dxx 124 -2.111707 4 Cl dzz
# 122 -2.077783 4 Cl dyy 109 -1.632620 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776741D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.704934 6 O s 163 6.200081 6 O s
# 43 -5.206520 2 C s 14 5.005482 1 C s
# 174 -3.307798 6 O dyy 176 -3.305716 6 O dzz
# 171 -3.287939 6 O dxx 167 -3.119673 6 O s
# 182 -2.720703 6 O dzz 180 -2.706466 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781892D+01
# MO Center= -1.4D+00, -7.6D-01, 6.9D-03, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.626208 5 O s 134 6.568756 5 O s
# 43 5.854163 2 C s 138 -3.905573 5 O s
# 142 -3.304828 5 O dxx 147 -3.314292 5 O dzz
# 145 -3.297310 5 O dyy 14 -3.020225 1 C s
# 148 -2.796739 5 O dxx 153 -2.776379 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602170D+01
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.227264 4 Cl px 94 3.202105 4 Cl px
# 100 -2.306568 4 Cl px 103 1.267347 4 Cl px
# 99 -1.155590 4 Cl pz 96 -1.146578 4 Cl pz
# 102 0.826038 4 Cl pz 106 -0.619210 4 Cl px
# 98 0.473785 4 Cl py 95 0.470133 4 Cl py
#
# Vector 245 Occ=0.000000D+00 E= 2.615007D+01
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.475225 2 C s 99 -3.265707 4 Cl pz
# 96 -3.243992 4 Cl pz 102 2.355760 4 Cl pz
# 72 -2.023897 3 C s 14 -1.851231 1 C s
# 39 -1.840385 2 C s 105 -1.330097 4 Cl pz
# 97 -1.113645 4 Cl px 94 -1.106314 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717767D+01
# MO Center= 8.5D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.520840 4 Cl py 98 3.510808 4 Cl py
# 101 -2.751385 4 Cl py 104 2.017142 4 Cl py
# 39 1.760754 2 C s 68 1.753008 3 C s
# 93 -1.148511 4 Cl s 70 0.901936 3 C py
# 92 0.782901 4 Cl s 10 -0.719118 1 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.504427D+01
# MO Center= 4.2D-01, -2.5D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.710996 3 C s 64 5.186055 3 C s
# 39 4.340783 2 C s 60 -4.226147 3 C s
# 43 -3.499827 2 C s 14 3.061380 1 C s
# 85 -2.877429 3 C dyy 87 -2.721017 3 C dzz
# 82 -2.707018 3 C dxx 79 -2.612606 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550712D+01
# MO Center= 5.0D-01, -6.4D-01, -7.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.330693 1 C s 39 6.822663 2 C s
# 6 4.685472 1 C s 2 -3.861346 1 C s
# 68 -3.625632 3 C s 14 3.565608 1 C s
# 43 -3.062140 2 C s 24 -2.666357 1 C dxx
# 29 -2.663770 1 C dzz 27 -2.485753 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587641D+01
# MO Center= 1.9D-01, -7.2D-01, -1.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.647318 2 C s 10 -7.072818 1 C s
# 68 -3.859763 3 C s 31 -3.747873 2 C s
# 35 3.760095 2 C s 56 -3.021041 2 C dyy
# 53 -2.888933 2 C dxx 58 -2.835604 2 C dzz
# 2 2.434934 1 C s 50 -2.323396 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731096D+01
# MO Center= 8.7D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.937966 6 O s 159 5.145750 6 O s
# 14 4.832344 1 C s 43 -4.508053 2 C s
# 155 -4.180635 6 O s 167 -3.252518 6 O s
# 154 2.607884 6 O s 180 -2.374771 6 O dyy
# 182 -2.383071 6 O dzz 177 -2.355929 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771886D+01
# MO Center= -1.3D+00, -8.2D-01, -1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.502964 2 C s 134 6.476638 5 O s
# 130 5.107904 5 O s 14 -4.378575 1 C s
# 138 -4.258811 5 O s 126 -4.212796 5 O s
# 125 2.614896 5 O s 148 -2.509537 5 O dxx
# 151 -2.466686 5 O dyy 153 -2.471686 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211141D+02
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766591 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201009 4 Cl s
# 92 1.088530 4 Cl s 91 0.776493 4 Cl s
# 113 -0.623580 4 Cl dxx 116 -0.624981 4 Cl dyy
# 118 -0.623503 4 Cl dzz 119 -0.469043 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.04366093 y = 0.10909440 z = 0.04812971
#
# moments of inertia (a.u.)
# ------------------
# 1222.583674264473 -43.041639434181 21.327906093276
# -43.041639434181 722.562980809280 -447.595489246237
# 21.327906093276 -447.595489246237 868.447337492233
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.218124 0.653361 0.653361 -1.088598
# 1 0 1 0 0.137693 -0.292341 -0.292341 0.722376
# 1 0 0 1 0.600530 -0.342243 -0.342243 1.285016
#
# 2 2 0 0 -31.923604 -70.140413 -70.140413 108.357222
# 2 1 1 0 -1.126461 -10.613591 -10.613591 20.100722
# 2 1 0 1 2.887170 5.779522 5.779522 -8.671875
# 2 0 2 0 -36.663554 -192.855808 -192.855808 349.048062
# 2 0 1 1 -3.904437 -114.688622 -114.688622 225.472808
# 2 0 0 2 -34.587393 -164.395057 -164.395057 294.202721
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000006 -0.000014 0.000009
# 2 C -0.067295 -1.560350 0.359907 0.000003 0.000005 0.000061
# 3 C 0.883104 0.196118 2.421694 0.000026 -0.000027 -0.000013
# 4 Cl 0.143203 3.501417 1.754006 0.000006 -0.000018 0.000002
# 5 O -2.740377 -1.411540 0.052282 0.000028 0.000014 -0.000019
# 6 O 0.398025 -3.081896 -3.939085 0.000007 -0.000008 0.000032
# 7 H 3.283484 -1.531937 -1.972978 -0.000004 0.000020 -0.000015
# 8 H 0.950054 0.670105 -2.907269 -0.000000 -0.000008 -0.000002
# 9 H 0.286616 -3.485270 1.022652 0.000007 0.000004 -0.000019
# 10 H 2.922293 0.091033 2.628728 -0.000042 -0.000006 0.000003
# 11 H -0.028007 -0.216477 4.211077 -0.000001 0.000024 -0.000024
# 12 H -3.193174 0.347694 -0.113694 -0.000019 0.000012 0.000007
# 13 H -1.422605 -3.073355 -3.882180 -0.000004 0.000002 -0.000022
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.12 | 98.19 |
# ----------------------------------------
# | WALL | 0.12 | 98.17 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 15 -729.30249162 -7.6D-08 0.00004 0.00001 0.00026 0.00066 5522.1
# ok ok ok ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52683 -0.00000
# 2 Stretch 1 6 1.41797 -0.00000
# 3 Stretch 1 7 1.09061 -0.00001
# 4 Stretch 1 8 1.09487 -0.00000
# 5 Stretch 2 3 1.51897 -0.00004
# 6 Stretch 2 5 1.42605 -0.00001
# 7 Stretch 2 9 1.09347 -0.00001
# 8 Stretch 3 4 1.82687 -0.00002
# 9 Stretch 3 10 1.08606 -0.00004
# 10 Stretch 3 11 1.08478 -0.00003
# 11 Stretch 5 12 0.96529 0.00001
# 12 Stretch 6 13 0.96392 0.00000
# 13 Bend 1 2 3 114.53756 0.00000
# 14 Bend 1 2 5 110.32804 -0.00001
# 15 Bend 1 2 9 107.83914 -0.00000
# 16 Bend 1 6 13 107.18877 0.00001
# 17 Bend 2 1 6 110.86759 0.00000
# 18 Bend 2 1 7 110.15818 0.00001
# 19 Bend 2 1 8 109.97534 0.00000
# 20 Bend 2 3 4 112.08506 -0.00000
# 21 Bend 2 3 10 111.72177 0.00000
# 22 Bend 2 3 11 110.89558 0.00000
# 23 Bend 2 5 12 108.05100 0.00002
# 24 Bend 3 2 5 112.12512 0.00000
# 25 Bend 3 2 9 106.43631 0.00000
# 26 Bend 4 3 10 106.34842 0.00000
# 27 Bend 4 3 11 105.44228 -0.00000
# 28 Bend 5 2 9 104.94811 0.00000
# 29 Bend 6 1 7 106.65818 -0.00000
# 30 Bend 6 1 8 111.06832 0.00000
# 31 Bend 7 1 8 108.02163 -0.00001
# 32 Bend 10 3 11 110.07468 -0.00000
# 33 Torsion 1 2 3 4 66.71171 -0.00000
# 34 Torsion 1 2 3 10 -52.53902 -0.00000
# 35 Torsion 1 2 3 11 -175.74059 -0.00001
# 36 Torsion 1 2 5 12 -78.37548 -0.00001
# 37 Torsion 2 1 6 13 48.63455 0.00000
# 38 Torsion 3 2 1 6 175.37372 -0.00000
# 39 Torsion 3 2 1 7 57.55038 -0.00000
# 40 Torsion 3 2 1 8 -61.40273 -0.00000
# 41 Torsion 3 2 5 12 50.57854 -0.00001
# 42 Torsion 4 3 2 5 -60.00396 0.00000
# 43 Torsion 4 3 2 9 -174.22459 -0.00000
# 44 Torsion 5 2 1 6 -56.99016 -0.00000
# 45 Torsion 5 2 1 7 -174.81350 -0.00000
# 46 Torsion 5 2 1 8 66.23339 -0.00000
# 47 Torsion 5 2 3 10 -179.25470 0.00000
# 48 Torsion 5 2 3 11 57.54374 -0.00000
# 49 Torsion 6 1 2 9 57.10121 -0.00000
# 50 Torsion 7 1 2 9 -60.72212 -0.00000
# 51 Torsion 7 1 6 13 168.57021 0.00001
# 52 Torsion 8 1 2 9 -179.67524 -0.00000
# 53 Torsion 8 1 6 13 -73.95676 0.00000
# 54 Torsion 9 2 3 10 66.52467 -0.00001
# 55 Torsion 9 2 3 11 -56.67689 -0.00001
# 56 Torsion 9 2 5 12 165.70922 -0.00000
#
#
# ----------------------
# Optimization converged
# ----------------------
#
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 15 -729.30249162 -7.6D-08 0.00004 0.00001 0.00026 0.00066 5522.1
# ok ok ok ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52683 -0.00000
# 2 Stretch 1 6 1.41797 -0.00000
# 3 Stretch 1 7 1.09061 -0.00001
# 4 Stretch 1 8 1.09487 -0.00000
# 5 Stretch 2 3 1.51897 -0.00004
# 6 Stretch 2 5 1.42605 -0.00001
# 7 Stretch 2 9 1.09347 -0.00001
# 8 Stretch 3 4 1.82687 -0.00002
# 9 Stretch 3 10 1.08606 -0.00004
# 10 Stretch 3 11 1.08478 -0.00003
# 11 Stretch 5 12 0.96529 0.00001
# 12 Stretch 6 13 0.96392 0.00000
# 13 Bend 1 2 3 114.53756 0.00000
# 14 Bend 1 2 5 110.32804 -0.00001
# 15 Bend 1 2 9 107.83914 -0.00000
# 16 Bend 1 6 13 107.18877 0.00001
# 17 Bend 2 1 6 110.86759 0.00000
# 18 Bend 2 1 7 110.15818 0.00001
# 19 Bend 2 1 8 109.97534 0.00000
# 20 Bend 2 3 4 112.08506 -0.00000
# 21 Bend 2 3 10 111.72177 0.00000
# 22 Bend 2 3 11 110.89558 0.00000
# 23 Bend 2 5 12 108.05100 0.00002
# 24 Bend 3 2 5 112.12512 0.00000
# 25 Bend 3 2 9 106.43631 0.00000
# 26 Bend 4 3 10 106.34842 0.00000
# 27 Bend 4 3 11 105.44228 -0.00000
# 28 Bend 5 2 9 104.94811 0.00000
# 29 Bend 6 1 7 106.65818 -0.00000
# 30 Bend 6 1 8 111.06832 0.00000
# 31 Bend 7 1 8 108.02163 -0.00001
# 32 Bend 10 3 11 110.07468 -0.00000
# 33 Torsion 1 2 3 4 66.71171 -0.00000
# 34 Torsion 1 2 3 10 -52.53902 -0.00000
# 35 Torsion 1 2 3 11 -175.74059 -0.00001
# 36 Torsion 1 2 5 12 -78.37548 -0.00001
# 37 Torsion 2 1 6 13 48.63455 0.00000
# 38 Torsion 3 2 1 6 175.37372 -0.00000
# 39 Torsion 3 2 1 7 57.55038 -0.00000
# 40 Torsion 3 2 1 8 -61.40273 -0.00000
# 41 Torsion 3 2 5 12 50.57854 -0.00001
# 42 Torsion 4 3 2 5 -60.00396 0.00000
# 43 Torsion 4 3 2 9 -174.22459 -0.00000
# 44 Torsion 5 2 1 6 -56.99016 -0.00000
# 45 Torsion 5 2 1 7 -174.81350 -0.00000
# 46 Torsion 5 2 1 8 66.23339 -0.00000
# 47 Torsion 5 2 3 10 -179.25470 0.00000
# 48 Torsion 5 2 3 11 57.54374 -0.00000
# 49 Torsion 6 1 2 9 57.10121 -0.00000
# 50 Torsion 7 1 2 9 -60.72212 -0.00000
# 51 Torsion 7 1 6 13 168.57021 0.00001
# 52 Torsion 8 1 2 9 -179.67524 -0.00000
# 53 Torsion 8 1 6 13 -73.95676 0.00000
# 54 Torsion 9 2 3 10 66.52467 -0.00001
# 55 Torsion 9 2 3 11 -56.67689 -0.00001
# 56 Torsion 9 2 5 12 165.70922 -0.00000
#
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.66343390 -0.65888134 -1.15665823
# 2 C 6.0000 -0.03561077 -0.82570160 0.19045455
# 3 C 6.0000 0.46731831 0.10378123 1.28150539
# 4 Cl 17.0000 0.07578001 1.85287029 0.92818011
# 5 O 8.0000 -1.45014523 -0.74695508 0.02766631
# 6 O 8.0000 0.21062564 -1.63086903 -2.08447429
# 7 H 1.0000 1.73754483 -0.81066620 -1.04405500
# 8 H 1.0000 0.50274672 0.35460428 -1.53846049
# 9 H 1.0000 0.15167071 -1.84432558 0.54116426
# 10 H 1.0000 1.54641112 0.04817282 1.39106328
# 11 H 1.0000 -0.01482090 -0.11455445 2.22840633
# 12 H 1.0000 -1.68975512 0.18399158 -0.06016431
# 13 H 1.0000 -0.75281042 -1.62634952 -2.05436119
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 309.5211035983
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -1.0885975050 0.7223756372 1.2850160409
#
#
# Final and change from initial internal coordinates
# --------------------------------------------------
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Change
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.52683 -0.00495
# 2 Stretch 1 6 1.41797 -0.01057
# 3 Stretch 1 7 1.09061 -0.00306
# 4 Stretch 1 8 1.09487 0.00096
# 5 Stretch 2 3 1.51897 -0.00950
# 6 Stretch 2 5 1.42605 -0.01154
# 7 Stretch 2 9 1.09347 -0.00252
# 8 Stretch 3 4 1.82687 0.04096
# 9 Stretch 3 10 1.08606 -0.00776
# 10 Stretch 3 11 1.08478 -0.00909
# 11 Stretch 5 12 0.96529 -0.01302
# 12 Stretch 6 13 0.96392 -0.01430
# 13 Bend 1 2 3 114.53756 0.70726
# 14 Bend 1 2 5 110.32804 1.79013
# 15 Bend 1 2 9 107.83914 -0.76361
# 16 Bend 1 6 13 107.18877 1.34229
# 17 Bend 2 1 6 110.86759 1.70562
# 18 Bend 2 1 7 110.15818 -1.24154
# 19 Bend 2 1 8 109.97534 -1.97713
# 20 Bend 2 3 4 112.08506 0.18102
# 21 Bend 2 3 10 111.72177 0.35707
# 22 Bend 2 3 11 110.89558 0.64610
# 23 Bend 2 5 12 108.05100 1.03057
# 24 Bend 3 2 5 112.12512 1.12188
# 25 Bend 3 2 9 106.43631 -2.43038
# 26 Bend 4 3 10 106.34842 -1.56949
# 27 Bend 4 3 11 105.44228 -0.78486
# 28 Bend 5 2 9 104.94811 -0.70770
# 29 Bend 6 1 7 106.65818 -1.65377
# 30 Bend 6 1 8 111.06832 4.29165
# 31 Bend 7 1 8 108.02163 -1.04700
# 32 Bend 10 3 11 110.07468 1.07998
# 33 Torsion 1 2 3 4 66.71171 4.11868
# 34 Torsion 1 2 3 10 -52.53902 5.75501
# 35 Torsion 1 2 3 11 -175.74059 3.67355
# 36 Torsion 1 2 5 12 -78.37548 -2.67750
# 37 Torsion 2 1 6 13 48.63455 7.17680
# 38 Torsion 3 2 1 6 175.37372 -2.39099
# 39 Torsion 3 2 1 7 57.55038 -0.64818
# 40 Torsion 3 2 1 8 -61.40273 2.82935
# 41 Torsion 3 2 5 12 50.57854 0.45862
# 42 Torsion 4 3 2 5 -60.00396 0.21430
# 43 Torsion 4 3 2 9 -174.22459 1.88556
# 44 Torsion 5 2 1 6 -56.99016 1.09391
# 45 Torsion 5 2 1 7 -174.81350 2.83672
# 46 Torsion 5 2 1 8 66.23339 6.31424
# 47 Torsion 5 2 3 10 -179.25470 1.85063
# 48 Torsion 5 2 3 11 57.54374 -0.23082
# 49 Torsion 6 1 2 9 57.10121 0.78015
# 50 Torsion 7 1 2 9 -60.72212 2.52295
# 51 Torsion 7 1 6 13 168.57021 5.65395
# 52 Torsion 8 1 2 9 -179.67524 6.00048
# 53 Torsion 8 1 6 13 -73.95676 5.79162
# 54 Torsion 9 2 3 10 66.52467 3.52189
# 55 Torsion 9 2 3 11 -56.67689 1.44044
# 56 Torsion 9 2 5 12 165.70922 -2.27148
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 C | 1 C | 2.88529 | 1.52683
# 3 C | 2 C | 2.87044 | 1.51897
# 4 Cl | 3 C | 3.45228 | 1.82687
# 5 O | 2 C | 2.69484 | 1.42605
# 6 O | 1 C | 2.67957 | 1.41797
# 7 H | 1 C | 2.06096 | 1.09061
# 8 H | 1 C | 2.06901 | 1.09487
# 9 H | 2 C | 2.06635 | 1.09347
# 10 H | 3 C | 2.05236 | 1.08606
# 11 H | 3 C | 2.04994 | 1.08478
# 12 H | 5 O | 1.82414 | 0.96529
# 13 H | 6 O | 1.82154 | 0.96392
# ------------------------------------------------------------------------------
# number of included internuclear distances: 12
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 2 C | 1 C | 6 O | 110.87
# 2 C | 1 C | 7 H | 110.16
# 2 C | 1 C | 8 H | 109.98
# 6 O | 1 C | 7 H | 106.66
# 6 O | 1 C | 8 H | 111.07
# 7 H | 1 C | 8 H | 108.02
# 1 C | 2 C | 3 C | 114.54
# 1 C | 2 C | 5 O | 110.33
# 1 C | 2 C | 9 H | 107.84
# 3 C | 2 C | 5 O | 112.13
# 3 C | 2 C | 9 H | 106.44
# 5 O | 2 C | 9 H | 104.95
# 2 C | 3 C | 4 Cl | 112.09
# 2 C | 3 C | 10 H | 111.72
# 2 C | 3 C | 11 H | 110.90
# 4 Cl | 3 C | 10 H | 106.35
# 4 Cl | 3 C | 11 H | 105.44
# 10 H | 3 C | 11 H | 110.07
# 2 C | 5 O | 12 H | 108.05
# 1 C | 6 O | 13 H | 107.19
# ------------------------------------------------------------------------------
# number of included internuclear angles: 20
# ==============================================================================
#
#
#
#
# Task times cpu: 5520.6s wall: 5522.0s
#
#
# NWChem Input Module
# -------------------
#
#
#
#
# NWChem Nuclear Hessian and Frequency Analysis
# ---------------------------------------------
#
#
#
# NWChem Finite-difference Hessian
# --------------------------------
#
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 5521.2
# Time prior to 1st pass: 5521.2
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62251962
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -729.3024914987 -1.04D+03 9.54D-06 1.90D-06 5554.7
# d= 0,ls=0.0,diis 2 -729.3024911393 3.59D-07 1.61D-05 5.77D-06 5588.1
# d= 0,ls=0.0,diis 3 -729.3024900483 1.09D-06 1.01D-05 1.76D-05 5621.6
# d= 0,ls=0.0,diis 4 -729.3024916773 -1.63D-06 3.08D-07 5.24D-09 5655.1
# d= 0,ls=0.0,diis 5 -729.3024916912 -1.39D-08 5.21D-08 2.17D-11 5688.6
#
#
# Total DFT energy = -729.302491691205
# One electron energy = -1616.316114904064
# Coulomb energy = 641.869315627253
# Exchange-Corr. energy = -64.376796012705
# Nuclear repulsion energy = 309.521103598312
#
# Numeric. integr. density = 57.999969419334
#
# Total iterative time = 167.4s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015599D+02
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915287D+01
# MO Center= -1.5D+00, -7.5D-01, 2.8D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552718 5 O s 126 0.463245 5 O s
# 134 0.037242 5 O s 43 0.034872 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.913393D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552704 6 O s 155 0.463333 6 O s
# 43 -0.038163 2 C s 14 0.034362 1 C s
# 163 0.034529 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.025341D+01
# MO Center= 4.4D-01, 5.9D-02, 1.2D+00, r^2= 1.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.551507 3 C s 60 0.442262 3 C s
# 30 0.123761 2 C s 31 0.099236 2 C s
# 68 0.064142 3 C s 64 0.029687 3 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.025285D+01
# MO Center= -1.2D-02, -7.8D-01, 2.4D-01, r^2= 1.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.551607 2 C s 31 0.441975 2 C s
# 59 -0.123813 3 C s 60 -0.099184 3 C s
# 39 0.086614 2 C s 68 -0.025591 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.023025D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565283 1 C s 2 0.453002 1 C s
# 10 0.071438 1 C s 6 0.028628 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.473957D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612214 4 Cl s 90 0.500756 4 Cl s
# 89 -0.327282 4 Cl s 88 -0.121774 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.238188D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.182446 4 Cl py 98 0.319747 4 Cl py
# 94 -0.265056 4 Cl px 96 -0.230297 4 Cl pz
# 97 -0.071672 4 Cl px 99 -0.062271 4 Cl pz
# 101 0.050785 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.228954D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.898573 4 Cl px 96 0.769303 4 Cl pz
# 95 0.351267 4 Cl py 97 0.242904 4 Cl px
# 99 0.207961 4 Cl pz 98 0.094958 4 Cl py
# 100 0.037968 4 Cl px 102 0.032497 4 Cl pz
#
# Vector 10 Occ=2.000000D+00 E=-7.228516D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.936896 4 Cl pz 94 -0.803069 4 Cl px
# 99 0.253261 4 Cl pz 97 -0.217084 4 Cl px
# 102 0.039548 4 Cl pz 100 -0.033903 4 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-1.057368D+00
# MO Center= -9.4D-01, -7.6D-01, -3.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.448656 5 O s 134 0.296620 5 O s
# 159 0.203051 6 O s 35 0.159581 2 C s
# 126 -0.151956 5 O s 163 0.131892 6 O s
# 125 -0.098579 5 O s 6 0.092412 1 C s
# 233 0.079537 12 H s 155 -0.069065 6 O s
#
# Vector 12 Occ=2.000000D+00 E=-1.026156D+00
# MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.469494 6 O s 163 0.302313 6 O s
# 130 -0.232310 5 O s 155 -0.157877 6 O s
# 134 -0.154692 5 O s 6 0.124227 1 C s
# 154 -0.102369 6 O s 43 -0.101202 2 C s
# 243 0.083123 13 H s 126 0.078273 5 O s
#
# Vector 13 Occ=2.000000D+00 E=-8.723147D-01
# MO Center= 1.8D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.556558 4 Cl s 91 -0.311758 4 Cl s
# 64 0.270151 3 C s 93 0.211420 4 Cl s
# 90 -0.172812 4 Cl s 130 -0.102016 5 O s
# 60 -0.094827 3 C s 109 0.095283 4 Cl s
# 35 0.087326 2 C s 89 0.084640 4 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-7.754699D-01
# MO Center= 1.3D-01, -1.7D-01, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.342871 4 Cl s 35 -0.306322 2 C s
# 6 -0.210411 1 C s 91 -0.190779 4 Cl s
# 64 -0.169547 3 C s 43 0.143718 2 C s
# 93 0.143907 4 Cl s 130 0.136031 5 O s
# 159 0.111032 6 O s 31 0.108366 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.935921D-01
# MO Center= 4.4D-01, -2.6D-01, -7.9D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.318583 1 C s 64 -0.291802 3 C s
# 92 0.232358 4 Cl s 91 -0.130555 4 Cl s
# 159 -0.127929 6 O s 93 0.121566 4 Cl s
# 68 -0.113174 3 C s 2 -0.110055 1 C s
# 38 -0.109538 2 C pz 60 0.099889 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.280554D-01
# MO Center= -1.6D-01, -5.1D-01, 1.1D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.252373 2 C s 64 -0.205720 3 C s
# 43 -0.178623 2 C s 6 -0.168631 1 C s
# 92 0.157602 4 Cl s 131 0.140771 5 O px
# 132 -0.128497 5 O py 234 -0.101757 12 H s
# 93 0.098130 4 Cl s 127 0.095655 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.407595D-01
# MO Center= -2.3D-02, -8.6D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.206923 6 O px 156 0.143100 6 O px
# 43 0.137448 2 C s 164 0.133763 6 O px
# 244 -0.129732 13 H s 132 -0.121207 5 O py
# 8 -0.115471 1 C py 9 -0.112472 1 C pz
# 37 -0.112469 2 C py 67 0.108230 3 C pz
#
# Vector 18 Occ=2.000000D+00 E=-5.107770D-01
# MO Center= -1.5D-01, -5.2D-01, -1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.167608 5 O px 36 0.155791 2 C px
# 135 -0.128739 5 O px 132 0.120009 5 O py
# 127 -0.113822 5 O px 234 0.113221 12 H s
# 8 -0.108086 1 C py 32 0.106620 2 C px
# 194 -0.104665 8 H s 204 0.097337 9 H s
#
# Vector 19 Occ=2.000000D+00 E=-5.019815D-01
# MO Center= 1.5D-01, -2.8D-01, 5.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.206791 3 C px 214 0.163025 10 H s
# 61 0.146685 3 C px 14 -0.129214 1 C s
# 69 0.126441 3 C px 38 -0.120792 2 C pz
# 213 0.120962 10 H s 134 0.120253 5 O s
# 37 -0.116513 2 C py 132 -0.109316 5 O py
#
# Vector 20 Occ=2.000000D+00 E=-4.628015D-01
# MO Center= 2.2D-01, -3.7D-01, -2.8D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.150814 4 Cl py 8 0.141380 1 C py
# 160 -0.141226 6 O px 67 0.117624 3 C pz
# 162 -0.105330 6 O pz 224 0.102913 11 H s
# 7 0.101770 1 C px 194 0.101863 8 H s
# 244 0.099493 13 H s 4 0.097848 1 C py
#
# Vector 21 Occ=2.000000D+00 E=-4.593264D-01
# MO Center= 1.5D-01, -4.3D-01, 1.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.153448 3 C pz 224 0.141854 11 H s
# 162 0.130857 6 O pz 7 -0.125626 1 C px
# 65 -0.109850 3 C px 38 -0.108282 2 C pz
# 166 0.108590 6 O pz 63 0.107157 3 C pz
# 71 0.107287 3 C pz 223 0.106725 11 H s
#
# Vector 22 Occ=2.000000D+00 E=-4.357537D-01
# MO Center= 5.4D-01, -2.0D-01, -3.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.223916 4 Cl py 161 0.171254 6 O py
# 7 -0.156418 1 C px 184 -0.148137 7 H s
# 95 -0.146103 4 Cl py 165 0.135181 6 O py
# 9 -0.133794 1 C pz 66 -0.134278 3 C py
# 93 0.126412 4 Cl s 157 0.116238 6 O py
#
# Vector 23 Occ=2.000000D+00 E=-4.042243D-01
# MO Center= -1.7D-01, -1.1D-01, 2.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.270971 4 Cl py 131 0.190266 5 O px
# 95 -0.175935 4 Cl py 135 0.156170 5 O px
# 101 0.131373 4 Cl py 127 0.129375 5 O px
# 107 0.126910 4 Cl py 93 0.117201 4 Cl s
# 161 -0.113919 6 O py 66 -0.105910 3 C py
#
# Vector 24 Occ=2.000000D+00 E=-3.667564D-01
# MO Center= -3.3D-01, -6.5D-01, -1.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.261075 2 C s 72 -0.203334 3 C s
# 132 0.192906 5 O py 204 0.161688 9 H s
# 37 -0.160106 2 C py 136 0.155456 5 O py
# 162 -0.156077 6 O pz 134 -0.151601 5 O s
# 166 -0.138569 6 O pz 128 0.135556 5 O py
#
# Vector 25 Occ=2.000000D+00 E=-3.543106D-01
# MO Center= -1.2D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 -0.186395 6 O px 163 -0.186407 6 O s
# 133 0.176887 5 O pz 162 0.163281 6 O pz
# 137 0.160748 5 O pz 164 -0.142764 6 O px
# 166 0.140385 6 O pz 159 -0.132526 6 O s
# 156 -0.131110 6 O px 161 0.126777 6 O py
#
# Vector 26 Occ=2.000000D+00 E=-3.282208D-01
# MO Center= -3.9D-02, 1.2D+00, 7.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.410779 2 C s 105 0.407103 4 Cl pz
# 108 0.283093 4 Cl pz 96 -0.253460 4 Cl pz
# 103 0.230783 4 Cl px 102 0.191884 4 Cl pz
# 72 -0.182104 3 C s 106 0.162553 4 Cl px
# 104 0.157642 4 Cl py 14 -0.146733 1 C s
#
# Vector 27 Occ=2.000000D+00 E=-3.213264D-01
# MO Center= 1.1D-01, 1.3D+00, 6.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.421519 4 Cl px 106 0.291810 4 Cl px
# 105 -0.283572 4 Cl pz 94 -0.261764 4 Cl px
# 100 0.198502 4 Cl px 108 -0.198173 4 Cl pz
# 96 0.176615 4 Cl pz 102 -0.134173 4 Cl pz
# 196 0.113812 8 H s 224 0.101642 11 H s
#
# Vector 28 Occ=2.000000D+00 E=-3.146666D-01
# MO Center= -5.0D-01, -4.7D-01, -2.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 133 0.304247 5 O pz 137 0.293998 5 O pz
# 129 0.210519 5 O pz 72 0.203296 3 C s
# 103 -0.198209 4 Cl px 43 -0.171235 2 C s
# 161 -0.160434 6 O py 106 -0.139781 4 Cl px
# 165 -0.138969 6 O py 94 0.122517 4 Cl px
#
# Vector 29 Occ=2.000000D+00 E=-2.803747D-01
# MO Center= 5.8D-02, -9.5D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.281452 2 C s 162 0.249885 6 O pz
# 166 0.245239 6 O pz 161 -0.223255 6 O py
# 165 -0.208938 6 O py 14 -0.207218 1 C s
# 158 0.173057 6 O pz 105 0.158239 4 Cl pz
# 157 -0.153804 6 O py 137 -0.144381 5 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.885130D-02
# MO Center= 2.4D-01, 6.8D-01, 9.9D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.790230 3 C s 109 -2.204467 4 Cl s
# 43 -1.198691 2 C s 74 1.101428 3 C py
# 111 0.878254 4 Cl py 216 -0.777695 10 H s
# 196 0.596539 8 H s 68 0.561966 3 C s
# 45 -0.533779 2 C py 226 -0.493299 11 H s
#
# Vector 31 Occ=0.000000D+00 E=-1.577804D-02
# MO Center= 2.9D-01, -1.9D-01, 7.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.335252 1 C s 72 3.119976 3 C s
# 43 -1.482228 2 C s 226 -1.199090 11 H s
# 206 -0.941521 9 H s 216 -0.928940 10 H s
# 45 -0.777486 2 C py 196 -0.706916 8 H s
# 186 -0.538319 7 H s 236 -0.494315 12 H s
#
# Vector 32 Occ=0.000000D+00 E= 7.207357D-03
# MO Center= -4.3D-01, -4.7D-02, -5.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 216 1.592175 10 H s 72 1.220992 3 C s
# 109 -1.080403 4 Cl s 73 -1.037540 3 C px
# 246 -1.011556 13 H s 46 -0.935128 2 C pz
# 236 -0.871099 12 H s 111 0.619813 4 Cl py
# 196 -0.612516 8 H s 186 0.581727 7 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.145027D-02
# MO Center= 5.0D-01, -4.9D-01, 4.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.924974 1 C s 226 2.626454 11 H s
# 43 -2.470199 2 C s 186 -1.883315 7 H s
# 72 -1.361060 3 C s 73 1.135040 3 C px
# 45 -0.978048 2 C py 216 -0.927816 10 H s
# 206 -0.894838 9 H s 236 0.785256 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.334494D-02
# MO Center= 3.8D-01, -1.3D+00, 2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.944800 9 H s 45 2.339304 2 C py
# 43 -1.946619 2 C s 216 -1.260009 10 H s
# 196 -0.945831 8 H s 186 -0.874138 7 H s
# 205 0.767289 9 H s 73 0.661217 3 C px
# 236 -0.632404 12 H s 44 -0.575423 2 C px
#
# Vector 35 Occ=0.000000D+00 E= 3.522174D-02
# MO Center= 2.4D-01, 5.4D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.474841 1 C s 43 -7.954898 2 C s
# 196 -4.097685 8 H s 226 -3.398469 11 H s
# 216 2.953183 10 H s 45 -1.947984 2 C py
# 72 1.923108 3 C s 73 -1.820238 3 C px
# 236 1.616230 12 H s 15 -1.377431 1 C px
#
# Vector 36 Occ=0.000000D+00 E= 3.778079D-02
# MO Center= 6.6D-01, -3.4D-01, 4.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.337173 2 C s 72 -11.655050 3 C s
# 216 3.259334 10 H s 186 -2.901305 7 H s
# 75 2.642180 3 C pz 45 2.196749 2 C py
# 246 1.715327 13 H s 15 1.597754 1 C px
# 109 1.345030 4 Cl s 236 -1.264023 12 H s
#
# Vector 37 Occ=0.000000D+00 E= 4.780408D-02
# MO Center= 7.9D-01, -1.5D-01, -2.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 -3.996097 9 H s 186 3.903838 7 H s
# 43 3.451317 2 C s 196 -3.409213 8 H s
# 226 3.241563 11 H s 45 -2.756046 2 C py
# 14 -2.450036 1 C s 75 -1.577091 3 C pz
# 16 1.412159 1 C py 17 -1.385265 1 C pz
#
# Vector 38 Occ=0.000000D+00 E= 6.342651D-02
# MO Center= 5.1D-01, -3.1D-01, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.092667 3 C s 43 -8.762698 2 C s
# 44 -2.741688 2 C px 75 -2.503666 3 C pz
# 186 -2.385258 7 H s 15 2.057964 1 C px
# 45 -1.866938 2 C py 109 -1.810229 4 Cl s
# 196 1.726121 8 H s 73 -1.478864 3 C px
#
# Vector 39 Occ=0.000000D+00 E= 7.093593D-02
# MO Center= 2.1D-01, 1.2D+00, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.727627 3 C s 109 -4.455370 4 Cl s
# 43 -2.870959 2 C s 111 2.417599 4 Cl py
# 74 2.266611 3 C py 73 -1.455787 3 C px
# 226 -1.418687 11 H s 44 1.308591 2 C px
# 196 -1.301304 8 H s 206 1.236174 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.058959D-02
# MO Center= 2.5D-01, -3.4D-01, 2.2D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.741450 2 C s 14 -8.858207 1 C s
# 72 -7.077433 3 C s 45 5.215101 2 C py
# 206 3.580368 9 H s 75 2.650735 3 C pz
# 17 -2.619264 1 C pz 138 -2.590652 5 O s
# 73 2.216780 3 C px 15 2.078908 1 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.042163D-02
# MO Center= -1.1D-01, 3.3D-01, -1.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.851692 1 C s 43 -4.713447 2 C s
# 15 -3.615175 1 C px 17 3.407435 1 C pz
# 46 2.480180 2 C pz 167 -2.369350 6 O s
# 72 -2.029669 3 C s 206 -1.940281 9 H s
# 75 1.673030 3 C pz 138 -1.647943 5 O s
#
# Vector 42 Occ=0.000000D+00 E= 9.551998D-02
# MO Center= -1.4D-01, -4.5D-01, -8.7D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.703161 2 C s 14 -8.982256 1 C s
# 72 -8.073449 3 C s 75 4.275224 3 C pz
# 16 2.887094 1 C py 167 2.415871 6 O s
# 186 2.391831 7 H s 216 -2.343398 10 H s
# 246 2.067827 13 H s 44 2.039394 2 C px
#
# Vector 43 Occ=0.000000D+00 E= 1.001945D-01
# MO Center= 2.8D-01, -3.2D-01, 5.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.343075 7 H s 206 -4.358817 9 H s
# 14 4.240428 1 C s 43 3.802363 2 C s
# 216 -3.034715 10 H s 72 -2.621508 3 C s
# 109 2.534505 4 Cl s 75 2.515022 3 C pz
# 15 -2.256610 1 C px 17 2.219058 1 C pz
#
# Vector 44 Occ=0.000000D+00 E= 1.089686D-01
# MO Center= 9.1D-01, -2.5D-01, 7.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.809558 3 C s 43 4.769747 2 C s
# 206 -3.372457 9 H s 45 -3.140310 2 C py
# 186 -2.939449 7 H s 15 2.700865 1 C px
# 14 -2.260447 1 C s 226 -2.147733 11 H s
# 216 -2.044972 10 H s 73 1.573042 3 C px
#
# Vector 45 Occ=0.000000D+00 E= 1.121614D-01
# MO Center= -6.9D-01, 1.1D+00, 2.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -8.389354 3 C s 43 7.744800 2 C s
# 44 2.881339 2 C px 236 2.700684 12 H s
# 14 -2.591866 1 C s 110 1.809578 4 Cl px
# 206 -1.653808 9 H s 112 1.639401 4 Cl pz
# 109 1.290800 4 Cl s 73 -0.816965 3 C px
#
# Vector 46 Occ=0.000000D+00 E= 1.164264D-01
# MO Center= 7.5D-01, 1.5D-01, 3.9D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.450419 3 C s 43 -6.752565 2 C s
# 16 -3.550900 1 C py 14 3.503842 1 C s
# 216 -3.036743 10 H s 196 2.936390 8 H s
# 109 -2.761866 4 Cl s 186 -2.690281 7 H s
# 236 1.811293 12 H s 206 -1.660256 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 1.197177D-01
# MO Center= 2.5D-02, -1.1D+00, -9.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.909264 2 C s 72 -17.807876 3 C s
# 46 9.659749 2 C pz 45 7.216319 2 C py
# 74 5.492051 3 C py 73 5.116511 3 C px
# 216 -3.859015 10 H s 14 -3.532388 1 C s
# 186 2.496084 7 H s 109 -2.418733 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 1.261308D-01
# MO Center= 1.1D+00, -4.0D-01, 1.2D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.031689 3 C s 73 -5.485200 3 C px
# 226 -5.466360 11 H s 14 -5.101200 1 C s
# 216 4.941622 10 H s 45 -4.350401 2 C py
# 186 4.274554 7 H s 206 -3.878702 9 H s
# 43 3.237199 2 C s 44 3.001077 2 C px
#
# Vector 49 Occ=0.000000D+00 E= 1.281748D-01
# MO Center= 1.4D-01, 1.3D-01, 2.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 196 -4.596176 8 H s 206 4.517549 9 H s
# 45 4.304014 2 C py 46 -4.162232 2 C pz
# 226 -3.735208 11 H s 109 3.489669 4 Cl s
# 73 -3.442778 3 C px 74 -3.419063 3 C py
# 43 3.131621 2 C s 17 -2.988465 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.382201D-01
# MO Center= 2.7D-02, 5.4D-01, -8.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 33.497952 1 C s 43 -22.743603 2 C s
# 46 9.611467 2 C pz 196 -8.537856 8 H s
# 15 -5.261718 1 C px 45 -3.539182 2 C py
# 74 3.154552 3 C py 167 -3.074994 6 O s
# 236 2.293299 12 H s 17 2.211340 1 C pz
#
# Vector 51 Occ=0.000000D+00 E= 1.440290D-01
# MO Center= 3.8D-01, -7.5D-01, 8.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.387120 2 C s 72 -31.729825 3 C s
# 206 -7.551292 9 H s 109 7.389114 4 Cl s
# 14 -5.067784 1 C s 226 4.820714 11 H s
# 44 4.357966 2 C px 196 -3.668191 8 H s
# 46 3.484221 2 C pz 17 -3.071082 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.498859D-01
# MO Center= 8.2D-01, -6.4D-01, 3.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.436103 3 C s 14 -16.273785 1 C s
# 45 -7.698754 2 C py 186 7.640900 7 H s
# 43 -7.187854 2 C s 75 -6.924869 3 C pz
# 46 -6.880872 2 C pz 17 -5.980801 1 C pz
# 216 -5.910584 10 H s 226 5.909773 11 H s
#
# Vector 53 Occ=0.000000D+00 E= 1.652116D-01
# MO Center= 1.2D-01, -3.7D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -19.615992 2 C s 14 18.469943 1 C s
# 72 -8.320764 3 C s 46 7.532642 2 C pz
# 109 7.394058 4 Cl s 17 5.285238 1 C pz
# 138 4.198390 5 O s 45 -3.966968 2 C py
# 75 3.371217 3 C pz 226 -2.819987 11 H s
#
# Vector 54 Occ=0.000000D+00 E= 1.744256D-01
# MO Center= 3.3D-01, -9.6D-02, 2.7D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.535897 2 C s 14 -21.017402 1 C s
# 72 -11.833409 3 C s 44 6.468931 2 C px
# 75 5.720594 3 C pz 74 5.645279 3 C py
# 17 -4.957882 1 C pz 109 -4.921926 4 Cl s
# 196 -4.813773 8 H s 16 3.568360 1 C py
#
# Vector 55 Occ=0.000000D+00 E= 1.771236D-01
# MO Center= 4.8D-01, -2.1D-01, 2.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.325147 2 C s 109 -14.687691 4 Cl s
# 14 -12.832365 1 C s 74 7.802429 3 C py
# 44 6.980598 2 C px 72 6.119388 3 C s
# 17 -5.028622 1 C pz 196 -4.697811 8 H s
# 111 4.499689 4 Cl py 73 -4.254483 3 C px
#
# Vector 56 Occ=0.000000D+00 E= 1.842769D-01
# MO Center= 2.2D-02, -9.5D-01, -8.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.763931 2 C s 14 -18.063667 1 C s
# 72 -13.150848 3 C s 45 8.255904 2 C py
# 15 5.257913 1 C px 186 -5.045542 7 H s
# 17 -4.260566 1 C pz 206 3.625969 9 H s
# 196 3.525274 8 H s 16 -2.590026 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 2.014770D-01
# MO Center= -1.5D-01, -4.4D-01, -3.2D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.968328 2 C s 72 -16.760486 3 C s
# 46 4.865266 2 C pz 73 4.641970 3 C px
# 14 -4.201557 1 C s 75 4.110731 3 C pz
# 45 3.746193 2 C py 216 -3.303127 10 H s
# 74 3.141665 3 C py 196 3.016220 8 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.176279D-01
# MO Center= 1.9D-01, -4.5D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.120796 2 C s 72 -20.434465 3 C s
# 74 7.449853 3 C py 45 6.845518 2 C py
# 109 -6.647560 4 Cl s 14 -4.889324 1 C s
# 75 4.827007 3 C pz 46 4.380805 2 C pz
# 44 3.917278 2 C px 10 3.374377 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 2.239556D-01
# MO Center= -3.8D-01, -2.2D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -26.594661 2 C s 14 24.973284 1 C s
# 72 16.504068 3 C s 109 -7.575364 4 Cl s
# 46 6.417214 2 C pz 39 5.243555 2 C s
# 17 4.885358 1 C pz 45 -4.044264 2 C py
# 15 -3.965750 1 C px 235 3.410277 12 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.291178D-01
# MO Center= -2.3D-01, -7.5D-01, -6.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.102100 1 C s 43 -16.945991 2 C s
# 46 7.569437 2 C pz 72 -6.661035 3 C s
# 17 5.304605 1 C pz 109 -3.269851 4 Cl s
# 45 3.179448 2 C py 39 -2.702226 2 C s
# 75 2.606128 3 C pz 205 2.468399 9 H s
#
# Vector 61 Occ=0.000000D+00 E= 2.382519D-01
# MO Center= 5.1D-02, -7.5D-01, -7.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.295166 3 C s 43 15.951319 2 C s
# 14 -9.860869 1 C s 10 -5.755497 1 C s
# 46 5.627121 2 C pz 73 5.507389 3 C px
# 226 4.612374 11 H s 39 4.283519 2 C s
# 109 3.256603 4 Cl s 74 3.098890 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 2.490848D-01
# MO Center= 2.2D-01, -2.7D-01, 1.5D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.738336 1 C s 43 -23.675287 2 C s
# 72 9.106848 3 C s 68 6.187882 3 C s
# 45 -5.511925 2 C py 39 -4.326605 2 C s
# 17 4.174965 1 C pz 15 -3.826235 1 C px
# 109 3.343720 4 Cl s 46 3.000928 2 C pz
#
# Vector 63 Occ=0.000000D+00 E= 2.555521D-01
# MO Center= -2.0D-01, -7.2D-01, -6.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.079783 3 C s 43 -18.124672 2 C s
# 109 -7.065557 4 Cl s 75 -5.662443 3 C pz
# 45 -4.935862 2 C py 44 -3.370811 2 C px
# 215 -2.295613 10 H s 138 2.092715 5 O s
# 39 -2.080204 2 C s 140 2.021234 5 O py
#
# Vector 64 Occ=0.000000D+00 E= 2.682346D-01
# MO Center= 1.3D-02, -9.3D-01, 4.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.761641 3 C s 14 -16.026939 1 C s
# 109 -7.546956 4 Cl s 206 6.972076 9 H s
# 46 -6.800230 2 C pz 45 6.488365 2 C py
# 43 -4.893843 2 C s 205 4.305143 9 H s
# 216 -4.012193 10 H s 75 -3.809869 3 C pz
#
# Vector 65 Occ=0.000000D+00 E= 2.694571D-01
# MO Center= 6.1D-03, -2.9D-01, -8.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 29.417329 3 C s 14 -25.455395 1 C s
# 109 -8.986559 4 Cl s 46 -6.735832 2 C pz
# 75 -5.344551 3 C pz 17 -5.278453 1 C pz
# 195 4.363187 8 H s 215 -3.053196 10 H s
# 196 2.983990 8 H s 10 -2.777201 1 C s
#
# Vector 66 Occ=0.000000D+00 E= 2.914972D-01
# MO Center= 1.8D-01, -7.9D-01, -8.2D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 35.682059 3 C s 43 -24.921705 2 C s
# 109 -13.662259 4 Cl s 45 -5.840372 2 C py
# 15 -5.071746 1 C px 73 -4.791016 3 C px
# 75 -4.453125 3 C pz 225 -3.661773 11 H s
# 186 3.625857 7 H s 74 3.537224 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 3.014243D-01
# MO Center= 2.6D-01, -1.2D+00, -1.5D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.861606 2 C s 14 -12.781107 1 C s
# 72 -8.474594 3 C s 17 -7.650672 1 C pz
# 44 6.771258 2 C px 74 5.250109 3 C py
# 196 -5.220132 8 H s 186 4.742383 7 H s
# 46 4.194490 2 C pz 15 -3.788844 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 3.154377D-01
# MO Center= 1.8D-02, -7.4D-01, -3.2D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.601897 3 C s 109 -11.155042 4 Cl s
# 43 10.654273 2 C s 45 6.289507 2 C py
# 14 -5.559641 1 C s 46 -5.254272 2 C pz
# 206 4.289812 9 H s 215 -3.660502 10 H s
# 44 3.596775 2 C px 185 -3.391305 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.470151D-01
# MO Center= -3.8D-01, -1.7D+00, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -22.329783 2 C s 14 21.187424 1 C s
# 45 8.767437 2 C py 46 7.969817 2 C pz
# 206 7.327795 9 H s 72 -4.991040 3 C s
# 140 -4.709736 5 O py 235 4.513761 12 H s
# 205 4.375285 9 H s 186 -3.407959 7 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.480732D-01
# MO Center= -2.7D-01, -8.1D-01, 2.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.269434 2 C s 138 -8.852120 5 O s
# 186 -6.785661 7 H s 14 6.380981 1 C s
# 45 6.251680 2 C py 15 5.214892 1 C px
# 16 -5.113746 1 C py 109 -4.986298 4 Cl s
# 39 3.879329 2 C s 226 -3.551953 11 H s
#
# Vector 71 Occ=0.000000D+00 E= 3.537012D-01
# MO Center= -4.7D-01, -9.4D-01, -1.1D+00, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.868856 2 C s 72 -12.484230 3 C s
# 167 12.415138 6 O s 14 -7.161477 1 C s
# 245 -6.686287 13 H s 138 6.102519 5 O s
# 46 5.481551 2 C pz 15 4.250894 1 C px
# 235 -4.051277 12 H s 45 3.833071 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 3.729031D-01
# MO Center= -1.1D-01, -3.5D-01, -2.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.015307 2 C s 14 -20.778328 1 C s
# 138 -12.032551 5 O s 45 8.842337 2 C py
# 167 6.673061 6 O s 109 -5.288130 4 Cl s
# 206 4.965273 9 H s 46 -4.470021 2 C pz
# 73 -4.433444 3 C px 72 -4.213164 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 3.819406D-01
# MO Center= 1.7D-01, 1.1D+00, 5.3D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.496611 3 C s 39 -9.155664 2 C s
# 14 -6.673253 1 C s 46 -4.563465 2 C pz
# 44 -2.939214 2 C px 35 2.698311 2 C s
# 196 2.496528 8 H s 74 -2.306658 3 C py
# 16 -2.089014 1 C py 109 -2.075333 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 3.970102D-01
# MO Center= 4.4D-02, 4.5D-01, -2.2D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.222466 1 C s 138 -6.049911 5 O s
# 39 5.296358 2 C s 72 4.987170 3 C s
# 109 -4.402923 4 Cl s 196 -3.734344 8 H s
# 15 -3.362734 1 C px 68 -3.059081 3 C s
# 46 2.871013 2 C pz 195 -2.541489 8 H s
#
# Vector 75 Occ=0.000000D+00 E= 4.081257D-01
# MO Center= 1.2D-01, 7.0D-01, 4.5D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.807466 1 C s 43 -10.327478 2 C s
# 45 -8.559155 2 C py 196 -5.712713 8 H s
# 73 -5.167097 3 C px 206 -4.835581 9 H s
# 39 4.728274 2 C s 15 -4.595896 1 C px
# 16 4.143615 1 C py 10 4.015932 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 4.256269D-01
# MO Center= 1.0D-01, 5.7D-01, 4.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.188406 2 C s 109 -7.650508 4 Cl s
# 14 -6.217753 1 C s 72 5.335877 3 C s
# 68 4.669903 3 C s 138 -3.771455 5 O s
# 45 3.491907 2 C py 74 3.294532 3 C py
# 215 -2.895458 10 H s 206 2.238202 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.378980D-01
# MO Center= 1.7D-01, 5.6D-01, 5.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.045423 2 C s 68 -6.490831 3 C s
# 43 -5.686462 2 C s 72 5.178201 3 C s
# 10 -4.273227 1 C s 14 -3.118118 1 C s
# 46 -3.133059 2 C pz 75 -3.016521 3 C pz
# 235 -2.796839 12 H s 138 2.431672 5 O s
#
# Vector 78 Occ=0.000000D+00 E= 4.533930D-01
# MO Center= 1.7D-01, 1.0D+00, 7.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.284353 1 C s 72 -10.784110 3 C s
# 43 -8.985717 2 C s 109 8.124536 4 Cl s
# 68 -5.004728 3 C s 45 -3.088118 2 C py
# 10 2.883323 1 C s 167 -2.776292 6 O s
# 138 2.687875 5 O s 46 2.343446 2 C pz
#
# Vector 79 Occ=0.000000D+00 E= 4.634471D-01
# MO Center= -1.5D-01, 8.2D-01, -1.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.993392 3 C s 68 5.925943 3 C s
# 43 -5.106579 2 C s 39 -4.253513 2 C s
# 138 3.739087 5 O s 235 -3.475012 12 H s
# 109 -2.393846 4 Cl s 185 1.628234 7 H s
# 64 -1.593199 3 C s 108 -1.590592 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 4.658180D-01
# MO Center= -1.5D-01, 1.2D+00, 8.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.245171 2 C s 72 -8.345842 3 C s
# 68 -3.570934 3 C s 14 -3.298005 1 C s
# 75 3.099703 3 C pz 39 -2.863371 2 C s
# 226 -2.613344 11 H s 216 2.542716 10 H s
# 73 -2.469837 3 C px 10 2.286789 1 C s
#
# Vector 81 Occ=0.000000D+00 E= 4.746904D-01
# MO Center= 2.8D-01, -5.0D-01, -2.1D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.223485 1 C s 43 -13.150143 2 C s
# 10 12.382059 1 C s 167 -7.878174 6 O s
# 39 -5.732517 2 C s 196 -4.405770 8 H s
# 68 -4.199522 3 C s 6 -3.690099 1 C s
# 45 -3.106527 2 C py 195 -3.000623 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 4.960931D-01
# MO Center= 5.0D-01, 5.7D-01, 4.4D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.957696 2 C s 72 -12.011269 3 C s
# 14 -11.472750 1 C s 68 -6.325185 3 C s
# 109 4.553802 4 Cl s 10 -3.999899 1 C s
# 17 -3.868053 1 C pz 226 3.533714 11 H s
# 45 3.506147 2 C py 225 3.297736 11 H s
#
# Vector 83 Occ=0.000000D+00 E= 5.090436D-01
# MO Center= 4.5D-01, -3.8D-01, 3.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 22.935494 3 C s 43 -19.474640 2 C s
# 39 5.279912 2 C s 45 -4.733795 2 C py
# 68 -4.647112 3 C s 14 3.584746 1 C s
# 46 -2.876462 2 C pz 42 2.769570 2 C pz
# 109 -2.362837 4 Cl s 11 -2.274577 1 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.220570D-01
# MO Center= 6.1D-01, -1.5D-01, 3.6D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 36.054665 2 C s 14 -17.422779 1 C s
# 72 -14.183358 3 C s 10 -12.310857 1 C s
# 68 -6.242375 3 C s 45 5.473103 2 C py
# 39 4.585736 2 C s 74 3.613612 3 C py
# 138 -3.590438 5 O s 167 3.550094 6 O s
#
# Vector 85 Occ=0.000000D+00 E= 5.259904D-01
# MO Center= -6.2D-03, -3.1D-01, 4.4D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.366007 1 C s 43 -5.927217 2 C s
# 72 5.852984 3 C s 235 4.122198 12 H s
# 138 -3.787881 5 O s 14 3.743317 1 C s
# 225 3.108061 11 H s 45 -2.533869 2 C py
# 39 -2.325256 2 C s 109 -2.264899 4 Cl s
#
# Vector 86 Occ=0.000000D+00 E= 5.387970D-01
# MO Center= 3.6D-01, -3.5D-01, -1.4D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.192690 1 C s 93 4.113843 4 Cl s
# 68 3.910275 3 C s 245 -3.687531 13 H s
# 39 3.355173 2 C s 216 2.957491 10 H s
# 72 -2.935963 3 C s 10 -2.424883 1 C s
# 43 -2.205130 2 C s 13 -1.795141 1 C pz
#
# Vector 87 Occ=0.000000D+00 E= 5.473849D-01
# MO Center= 2.6D-01, -3.0D-01, -1.0D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.031535 2 C s 72 -11.952423 3 C s
# 14 -10.886017 1 C s 39 7.930951 2 C s
# 45 5.642320 2 C py 109 -3.903067 4 Cl s
# 68 -3.611254 3 C s 138 -2.787356 5 O s
# 185 -2.774722 7 H s 15 2.745301 1 C px
#
# Vector 88 Occ=0.000000D+00 E= 5.552065D-01
# MO Center= 9.7D-02, -3.9D-01, 2.0D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.156415 2 C s 14 -10.149318 1 C s
# 39 -7.584090 2 C s 109 -7.349499 4 Cl s
# 10 6.648925 1 C s 45 4.589774 2 C py
# 138 -4.389379 5 O s 42 3.499691 2 C pz
# 235 3.049661 12 H s 46 -2.928966 2 C pz
#
# Vector 89 Occ=0.000000D+00 E= 5.764991D-01
# MO Center= 6.3D-02, 2.5D-02, 4.6D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.200184 3 C s 68 10.720132 3 C s
# 109 -8.244572 4 Cl s 43 -8.018198 2 C s
# 10 -7.224819 1 C s 225 -4.569878 11 H s
# 215 -4.294627 10 H s 45 -3.992585 2 C py
# 235 3.849718 12 H s 93 -3.685937 4 Cl s
#
# Vector 90 Occ=0.000000D+00 E= 5.816071D-01
# MO Center= 5.4D-01, -3.7D-01, -5.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.869309 2 C s 39 -7.387525 2 C s
# 14 -7.013795 1 C s 72 -6.109755 3 C s
# 13 4.477883 1 C pz 15 3.126427 1 C px
# 45 3.137646 2 C py 195 2.911227 8 H s
# 40 -2.757924 2 C px 93 2.629982 4 Cl s
#
# Vector 91 Occ=0.000000D+00 E= 5.923480D-01
# MO Center= -2.3D-02, -3.6D-01, 5.7D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.683746 3 C s 43 8.827497 2 C s
# 68 8.489756 3 C s 45 7.979989 2 C py
# 14 -7.891710 1 C s 39 -7.517691 2 C s
# 93 -5.393844 4 Cl s 215 -4.774695 10 H s
# 46 -4.723679 2 C pz 138 -4.082174 5 O s
#
# Vector 92 Occ=0.000000D+00 E= 6.029979D-01
# MO Center= 5.6D-01, -5.8D-01, 5.9D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.298931 1 C s 10 11.990361 1 C s
# 43 -7.152260 2 C s 39 -3.972402 2 C s
# 185 -3.956604 7 H s 225 -3.599153 11 H s
# 138 -3.321858 5 O s 245 -3.170452 13 H s
# 215 2.846181 10 H s 6 -2.821476 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 6.181582D-01
# MO Center= 3.5D-02, -3.6D-01, 1.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.878795 2 C s 14 -11.088874 1 C s
# 72 -11.012979 3 C s 39 10.426194 2 C s
# 205 -6.073096 9 H s 93 -4.205708 4 Cl s
# 10 -4.028946 1 C s 206 -3.810257 9 H s
# 109 3.658313 4 Cl s 235 -3.329263 12 H s
#
# Vector 94 Occ=0.000000D+00 E= 6.271225D-01
# MO Center= 3.4D-01, -1.0D-01, -1.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.817031 1 C s 43 -9.148556 2 C s
# 68 6.643498 3 C s 46 6.101085 2 C pz
# 72 -5.644716 3 C s 93 5.176120 4 Cl s
# 17 4.072560 1 C pz 42 -3.565323 2 C pz
# 109 -3.316165 4 Cl s 75 3.285130 3 C pz
#
# Vector 95 Occ=0.000000D+00 E= 6.444735D-01
# MO Center= 3.1D-01, -5.6D-01, -3.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -19.231864 3 C s 43 19.079219 2 C s
# 109 6.418700 4 Cl s 14 -4.114964 1 C s
# 75 3.756913 3 C pz 215 3.574375 10 H s
# 44 3.391753 2 C px 138 -3.229726 5 O s
# 11 -2.957974 1 C px 68 -2.833532 3 C s
#
# Vector 96 Occ=0.000000D+00 E= 6.513452D-01
# MO Center= 2.1D-01, 4.9D-02, -1.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.779126 1 C s 39 5.887428 2 C s
# 72 5.520740 3 C s 10 4.502821 1 C s
# 167 -4.523787 6 O s 195 -4.210954 8 H s
# 109 -3.854800 4 Cl s 205 -2.724923 9 H s
# 93 2.615826 4 Cl s 13 -2.167911 1 C pz
#
# Vector 97 Occ=0.000000D+00 E= 6.745970D-01
# MO Center= 1.7D-01, -7.6D-02, 8.2D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.500934 1 C s 39 14.236612 2 C s
# 43 -13.881616 2 C s 72 -9.953471 3 C s
# 109 8.473685 4 Cl s 93 -4.568967 4 Cl s
# 17 4.331765 1 C pz 74 -3.987017 3 C py
# 44 -3.700868 2 C px 35 -3.351548 2 C s
#
# Vector 98 Occ=0.000000D+00 E= 6.905742D-01
# MO Center= 5.2D-02, -5.6D-01, -4.1D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.873787 1 C s 167 -9.251070 6 O s
# 68 7.056203 3 C s 138 -6.631581 5 O s
# 43 5.704291 2 C s 6 -4.050305 1 C s
# 40 -3.892619 2 C px 245 3.719195 13 H s
# 72 3.288436 3 C s 45 -3.060969 2 C py
#
# Vector 99 Occ=0.000000D+00 E= 7.039824D-01
# MO Center= 9.2D-03, -3.6D-01, 6.0D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.895920 3 C s 43 -17.228075 2 C s
# 39 16.449041 2 C s 68 -9.216603 3 C s
# 138 -4.885929 5 O s 109 -4.672814 4 Cl s
# 46 -4.565918 2 C pz 35 -4.413286 2 C s
# 14 -4.278826 1 C s 75 -3.895304 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.274485D-01
# MO Center= -6.2D-02, -7.0D-01, -6.2D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.149523 2 C s 14 -7.588203 1 C s
# 10 6.185538 1 C s 72 -5.186131 3 C s
# 39 -3.033376 2 C s 45 2.729080 2 C py
# 17 -2.585022 1 C pz 46 -2.243773 2 C pz
# 235 -2.245755 12 H s 163 -2.185084 6 O s
#
# Vector 101 Occ=0.000000D+00 E= 7.472681D-01
# MO Center= 7.7D-04, 8.7D-02, 6.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.521386 2 C s 43 -6.775728 2 C s
# 138 -6.790826 5 O s 14 6.501742 1 C s
# 10 4.255172 1 C s 72 4.276041 3 C s
# 167 -3.997308 6 O s 235 2.968501 12 H s
# 68 2.848218 3 C s 69 -2.424889 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.158628D-01
# MO Center= -3.4D-01, -1.1D-01, 2.1D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.846815 1 C s 39 -9.804687 2 C s
# 68 5.533054 3 C s 14 5.451535 1 C s
# 72 -4.669778 3 C s 43 -4.332635 2 C s
# 6 -2.852411 1 C s 167 -2.638753 6 O s
# 93 -2.249825 4 Cl s 109 2.112431 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.389488D-01
# MO Center= -2.9D-02, 3.7D-01, 4.2D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.124606 3 C s 43 6.855884 2 C s
# 93 -6.708852 4 Cl s 138 -4.442144 5 O s
# 45 3.890387 2 C py 68 3.239256 3 C s
# 41 2.925857 2 C py 92 2.608039 4 Cl s
# 167 2.505904 6 O s 40 -2.320830 2 C px
#
# Vector 104 Occ=0.000000D+00 E= 8.518363D-01
# MO Center= 2.9D-01, -2.5D-01, -2.3D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.505398 2 C s 10 -10.562044 1 C s
# 93 -5.683137 4 Cl s 72 -3.808087 3 C s
# 35 -3.309074 2 C s 68 2.847606 3 C s
# 6 2.584942 1 C s 13 -2.480859 1 C pz
# 43 2.387612 2 C s 92 2.127349 4 Cl s
#
# Vector 105 Occ=0.000000D+00 E= 8.583144D-01
# MO Center= -3.2D-02, 1.3D-01, 2.8D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.538144 3 C s 39 -7.747492 2 C s
# 14 4.350060 1 C s 45 -3.748617 2 C py
# 43 -3.620585 2 C s 64 -3.381109 3 C s
# 167 -2.971447 6 O s 41 -2.927881 2 C py
# 71 -2.402913 3 C pz 42 -2.140044 2 C pz
#
# Vector 106 Occ=0.000000D+00 E= 9.029064D-01
# MO Center= 1.2D-01, -6.8D-01, -2.9D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.285432 1 C s 43 -6.452065 2 C s
# 72 5.751010 3 C s 39 -4.912142 2 C s
# 14 4.244513 1 C s 42 3.761549 2 C pz
# 45 -3.193084 2 C py 6 -3.120456 1 C s
# 68 -3.110694 3 C s 167 -3.089029 6 O s
#
# Vector 107 Occ=0.000000D+00 E= 9.196838D-01
# MO Center= -1.2D-01, -4.7D-01, 4.0D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.929077 2 C s 68 -5.662325 3 C s
# 10 -5.318639 1 C s 138 -5.037250 5 O s
# 45 4.183823 2 C py 43 4.045937 2 C s
# 93 3.806899 4 Cl s 134 2.773591 5 O s
# 109 -2.609965 4 Cl s 41 2.588490 2 C py
#
# Vector 108 Occ=0.000000D+00 E= 9.352643D-01
# MO Center= 3.1D-01, -5.0D-01, -3.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.584895 2 C s 72 -5.019166 3 C s
# 14 -4.206699 1 C s 40 -2.464366 2 C px
# 167 2.472468 6 O s 134 -2.419046 5 O s
# 93 2.397006 4 Cl s 11 2.088836 1 C px
# 13 1.740331 1 C pz 71 1.708049 3 C pz
#
# Vector 109 Occ=0.000000D+00 E= 9.875309D-01
# MO Center= -1.9D-01, -8.7D-01, -6.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.229704 2 C s 72 5.632847 3 C s
# 109 -4.478848 4 Cl s 10 -3.278888 1 C s
# 42 -3.278511 2 C pz 138 -3.169888 5 O s
# 13 -2.803608 1 C pz 41 2.640628 2 C py
# 45 2.457122 2 C py 35 -2.328332 2 C s
#
# Vector 110 Occ=0.000000D+00 E= 1.002316D+00
# MO Center= 2.9D-01, -5.0D-01, -1.8D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.368583 3 C s 10 5.190243 1 C s
# 68 -3.946685 3 C s 43 -3.814993 2 C s
# 12 -3.620691 1 C py 134 -3.382840 5 O s
# 14 3.193675 1 C s 167 -2.891702 6 O s
# 69 2.616955 3 C px 41 2.243343 2 C py
#
# Vector 111 Occ=0.000000D+00 E= 1.026594D+00
# MO Center= -1.9D-01, -5.0D-01, -5.1D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.669571 2 C s 138 -6.169693 5 O s
# 14 -3.296631 1 C s 40 -3.081665 2 C px
# 167 -3.045444 6 O s 45 2.745949 2 C py
# 109 -2.638251 4 Cl s 72 2.495563 3 C s
# 46 -2.421826 2 C pz 71 -2.123400 3 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.039794D+00
# MO Center= -4.1D-01, -5.9D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.694697 2 C s 14 -8.880785 1 C s
# 39 4.860608 2 C s 10 -4.735268 1 C s
# 93 -3.876756 4 Cl s 46 -3.743673 2 C pz
# 163 2.935358 6 O s 134 -2.858091 5 O s
# 40 -2.513146 2 C px 135 -2.377200 5 O px
#
# Vector 113 Occ=0.000000D+00 E= 1.076744D+00
# MO Center= 3.2D-01, -4.7D-01, -1.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.054152 2 C s 43 5.022569 2 C s
# 68 -3.677191 3 C s 138 -3.017761 5 O s
# 41 2.857124 2 C py 42 -2.717345 2 C pz
# 93 2.378205 4 Cl s 11 2.363941 1 C px
# 10 -2.287556 1 C s 12 -2.219900 1 C py
#
# Vector 114 Occ=0.000000D+00 E= 1.088035D+00
# MO Center= -1.2D-02, -8.1D-01, -4.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.513327 2 C s 10 4.279652 1 C s
# 163 3.511573 6 O s 138 -3.329674 5 O s
# 68 -3.287460 3 C s 72 -3.237878 3 C s
# 45 -2.905713 2 C py 206 -2.888827 9 H s
# 167 -2.367737 6 O s 93 2.155205 4 Cl s
#
# Vector 115 Occ=0.000000D+00 E= 1.100213D+00
# MO Center= 4.9D-02, -8.0D-01, -6.4D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.111651 2 C s 14 -18.922286 1 C s
# 10 -7.233386 1 C s 138 -7.226653 5 O s
# 167 6.699553 6 O s 39 6.201798 2 C s
# 72 -6.085659 3 C s 45 5.669472 2 C py
# 68 -4.572197 3 C s 134 3.470232 5 O s
#
# Vector 116 Occ=0.000000D+00 E= 1.103147D+00
# MO Center= 2.8D-01, -7.1D-01, -3.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.141323 1 C s 43 -7.994355 2 C s
# 10 3.832326 1 C s 134 3.043160 5 O s
# 46 2.819394 2 C pz 11 -1.991451 1 C px
# 45 -1.879911 2 C py 93 1.747944 4 Cl s
# 71 -1.603174 3 C pz 196 -1.534289 8 H s
#
# Vector 117 Occ=0.000000D+00 E= 1.117443D+00
# MO Center= -6.1D-01, -8.1D-01, 1.0D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.602538 2 C s 14 -7.414324 1 C s
# 138 -7.334948 5 O s 10 -3.474576 1 C s
# 45 3.461639 2 C py 39 3.133313 2 C s
# 109 -2.339186 4 Cl s 134 2.072452 5 O s
# 15 2.008476 1 C px 135 -1.867549 5 O px
#
# Vector 118 Occ=0.000000D+00 E= 1.122260D+00
# MO Center= 7.6D-02, -9.0D-01, -6.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.851952 2 C s 10 -6.759953 1 C s
# 68 -5.158375 3 C s 43 4.738526 2 C s
# 14 -2.765147 1 C s 134 -2.550142 5 O s
# 42 -2.156581 2 C pz 163 2.111611 6 O s
# 64 2.023477 3 C s 11 1.859220 1 C px
#
# Vector 119 Occ=0.000000D+00 E= 1.150193D+00
# MO Center= 2.7D-01, -8.4D-01, -8.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.009094 2 C s 14 9.525771 1 C s
# 163 7.893645 6 O s 10 -6.645447 1 C s
# 167 -4.205147 6 O s 138 2.995200 5 O s
# 46 2.733963 2 C pz 11 2.642101 1 C px
# 39 2.184743 2 C s 159 -1.996327 6 O s
#
# Vector 120 Occ=0.000000D+00 E= 1.156158D+00
# MO Center= -2.0D-01, -6.3D-01, 4.2D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.258984 2 C s 39 3.501323 2 C s
# 41 -3.339979 2 C py 68 3.068895 3 C s
# 138 -2.438901 5 O s 10 -2.318604 1 C s
# 205 -2.006085 9 H s 71 -1.973107 3 C pz
# 163 -1.799095 6 O s 70 -1.675787 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.177378D+00
# MO Center= -1.5D-01, -1.3D+00, -1.0D+00, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.225560 2 C s 72 -9.457112 3 C s
# 10 -8.430337 1 C s 39 6.861522 2 C s
# 14 -5.505367 1 C s 68 -5.000121 3 C s
# 44 3.927446 2 C px 167 3.688228 6 O s
# 46 3.457091 2 C pz 134 -3.468067 5 O s
#
# Vector 122 Occ=0.000000D+00 E= 1.190293D+00
# MO Center= -1.4D-01, -6.0D-01, -3.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.417315 2 C s 163 -6.099496 6 O s
# 72 -5.082563 3 C s 45 4.497160 2 C py
# 14 -3.603080 1 C s 134 -3.156508 5 O s
# 15 2.914612 1 C px 167 2.884451 6 O s
# 68 -2.837322 3 C s 41 2.802380 2 C py
#
# Vector 123 Occ=0.000000D+00 E= 1.213289D+00
# MO Center= 2.3D-01, -5.0D-01, 1.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.236157 1 C s 10 5.040726 1 C s
# 72 4.926025 3 C s 138 -4.679603 5 O s
# 134 4.549098 5 O s 43 -4.336691 2 C s
# 39 -4.151540 2 C s 68 3.584245 3 C s
# 167 -2.590975 6 O s 235 2.418449 12 H s
#
# Vector 124 Occ=0.000000D+00 E= 1.220882D+00
# MO Center= 3.8D-01, -5.3D-01, -4.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.514933 3 C s 72 8.022171 3 C s
# 43 -5.259924 2 C s 134 -4.844694 5 O s
# 40 -4.487314 2 C px 10 3.964710 1 C s
# 71 -3.056435 3 C pz 12 -2.926076 1 C py
# 64 -2.625516 3 C s 82 -2.326194 3 C dxx
#
# Vector 125 Occ=0.000000D+00 E= 1.226828D+00
# MO Center= 1.9D-01, -4.1D-01, 3.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.147064 1 C s 39 -5.699043 2 C s
# 40 3.407038 2 C px 68 2.808110 3 C s
# 70 2.622194 3 C py 93 -2.566136 4 Cl s
# 6 -2.540160 1 C s 41 -2.458254 2 C py
# 11 -2.378025 1 C px 14 2.245555 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 1.263988D+00
# MO Center= 5.2D-02, -5.9D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -7.524492 3 C s 43 7.003549 2 C s
# 68 -6.429119 3 C s 134 -3.482955 5 O s
# 42 3.014439 2 C pz 11 -2.629274 1 C px
# 109 2.103694 4 Cl s 225 1.818457 11 H s
# 14 -1.671479 1 C s 64 1.598162 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.272732D+00
# MO Center= 3.3D-01, -4.7D-01, 1.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.350092 2 C s 39 4.509006 2 C s
# 138 -3.451692 5 O s 134 -3.332037 5 O s
# 40 -2.964837 2 C px 10 2.879693 1 C s
# 68 -2.756427 3 C s 14 -2.543002 1 C s
# 93 -2.168729 4 Cl s 64 1.950528 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 1.309310D+00
# MO Center= 2.7D-01, -3.3D-01, -3.1D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.353597 1 C s 43 -3.822481 2 C s
# 35 -2.361332 2 C s 72 2.236779 3 C s
# 46 2.190797 2 C pz 70 -2.116105 3 C py
# 58 -2.048669 2 C dzz 42 -1.879400 2 C pz
# 13 1.694444 1 C pz 68 1.694299 3 C s
#
# Vector 129 Occ=0.000000D+00 E= 1.316022D+00
# MO Center= 3.3D-01, -4.3D-01, -2.9D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.641494 3 C s 43 8.074686 2 C s
# 10 -7.779793 1 C s 14 -5.849863 1 C s
# 64 -4.059755 3 C s 71 -3.830623 3 C pz
# 72 -3.151831 3 C s 13 -2.868895 1 C pz
# 85 -2.761718 3 C dyy 6 2.568213 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 1.321181D+00
# MO Center= 4.0D-01, -4.2D-01, -1.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.553906 1 C s 10 6.245116 1 C s
# 72 -5.707842 3 C s 43 -4.868699 2 C s
# 39 -4.125564 2 C s 41 -3.932013 2 C py
# 70 -2.953637 3 C py 109 2.899337 4 Cl s
# 13 2.870513 1 C pz 215 2.849530 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 1.365567D+00
# MO Center= 2.6D-01, -5.0D-01, -5.1D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.475649 2 C s 68 -5.307205 3 C s
# 43 -4.993362 2 C s 134 4.275908 5 O s
# 13 4.069682 1 C pz 163 3.630697 6 O s
# 42 3.445216 2 C pz 71 3.452562 3 C pz
# 12 2.876586 1 C py 167 2.803201 6 O s
#
# Vector 132 Occ=0.000000D+00 E= 1.391439D+00
# MO Center= 1.5D-01, -4.2D-01, -2.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.181419 2 C s 10 -4.617099 1 C s
# 72 -3.694855 3 C s 163 -3.689361 6 O s
# 68 3.000791 3 C s 39 2.815840 2 C s
# 6 2.617394 1 C s 29 2.373420 1 C dzz
# 167 2.361152 6 O s 195 2.198853 8 H s
#
# Vector 133 Occ=0.000000D+00 E= 1.400955D+00
# MO Center= 1.1D-01, -5.3D-01, -1.9D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.281588 1 C s 68 4.767390 3 C s
# 134 -4.168445 5 O s 6 -4.029618 1 C s
# 163 3.178100 6 O s 45 -2.901851 2 C py
# 27 -2.874048 1 C dyy 29 -2.756540 1 C dzz
# 14 2.635602 1 C s 43 -2.490659 2 C s
#
# Vector 134 Occ=0.000000D+00 E= 1.412083D+00
# MO Center= 2.3D-02, -8.1D-01, -4.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.122269 1 C s 39 -5.464148 2 C s
# 68 5.256353 3 C s 43 -5.026165 2 C s
# 14 3.161919 1 C s 163 -3.093058 6 O s
# 235 3.013824 12 H s 245 2.974056 13 H s
# 167 -2.952248 6 O s 41 -2.658251 2 C py
#
# Vector 135 Occ=0.000000D+00 E= 1.425488D+00
# MO Center= 1.1D-01, -8.5D-01, -4.4D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.313440 1 C s 14 9.061045 1 C s
# 72 -5.414803 3 C s 43 -4.246078 2 C s
# 68 3.212222 3 C s 167 -3.170190 6 O s
# 134 -3.122671 5 O s 6 -3.053294 1 C s
# 109 2.853573 4 Cl s 40 -2.550416 2 C px
#
# Vector 136 Occ=0.000000D+00 E= 1.457019D+00
# MO Center= 2.4D-01, -7.2D-01, 1.9D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.433181 3 C s 10 -4.018543 1 C s
# 194 -3.108476 8 H s 42 -2.993809 2 C pz
# 138 -2.715057 5 O s 163 -2.501758 6 O s
# 43 -2.321540 2 C s 12 2.225465 1 C py
# 27 2.140116 1 C dyy 14 2.115138 1 C s
#
# Vector 137 Occ=0.000000D+00 E= 1.463606D+00
# MO Center= 3.3D-01, -7.2D-01, 2.0D-03, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.856833 2 C s 10 4.352719 1 C s
# 68 -3.927244 3 C s 205 -3.456674 9 H s
# 11 -2.558499 1 C px 72 -2.505952 3 C s
# 206 -2.470349 9 H s 45 -2.354401 2 C py
# 194 -2.260377 8 H s 134 -2.197759 5 O s
#
# Vector 138 Occ=0.000000D+00 E= 1.469750D+00
# MO Center= -2.4D-01, -4.6D-01, 3.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.705125 3 C s 42 3.838397 2 C pz
# 235 3.607572 12 H s 39 -3.574125 2 C s
# 64 -3.259909 3 C s 138 -3.191220 5 O s
# 134 -2.928525 5 O s 82 -2.741302 3 C dxx
# 6 2.681495 1 C s 27 2.375745 1 C dyy
#
# Vector 139 Occ=0.000000D+00 E= 1.483914D+00
# MO Center= 2.8D-01, -3.4D-01, -3.7D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.955602 1 C s 72 -5.181159 3 C s
# 39 -4.891999 2 C s 11 3.308609 1 C px
# 46 2.927531 2 C pz 35 2.821266 2 C s
# 41 -2.648495 2 C py 58 2.568046 2 C dzz
# 184 -2.524509 7 H s 93 2.456910 4 Cl s
#
# Vector 140 Occ=0.000000D+00 E= 1.525384D+00
# MO Center= 8.5D-01, -1.5D-01, 4.5D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.828803 3 C s 14 4.994854 1 C s
# 39 -3.597234 2 C s 85 -3.554045 3 C dyy
# 87 -3.302904 3 C dzz 64 -3.019108 3 C s
# 215 -2.795190 10 H s 185 -2.585062 7 H s
# 10 2.436014 1 C s 82 -2.407846 3 C dxx
#
# Vector 141 Occ=0.000000D+00 E= 1.545072D+00
# MO Center= 2.9D-01, -4.2D-01, -2.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.144522 3 C s 39 -4.284832 2 C s
# 64 3.845739 3 C s 184 -3.387065 7 H s
# 24 3.343481 1 C dxx 14 -3.202770 1 C s
# 82 3.073935 3 C dxx 68 -2.868020 3 C s
# 6 2.384104 1 C s 214 -2.255318 10 H s
#
# Vector 142 Occ=0.000000D+00 E= 1.570552D+00
# MO Center= 4.8D-01, -6.3D-01, 2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.129142 3 C s 14 -6.943761 1 C s
# 39 5.283769 2 C s 45 -3.973079 2 C py
# 41 -3.905973 2 C py 205 -3.918839 9 H s
# 204 -2.983267 9 H s 109 -2.929073 4 Cl s
# 215 -2.758002 10 H s 214 -2.626642 10 H s
#
# Vector 143 Occ=0.000000D+00 E= 1.593438D+00
# MO Center= 1.6D-01, -5.9D-01, 8.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.426704 2 C s 10 7.531722 1 C s
# 14 7.476587 1 C s 72 -5.279808 3 C s
# 58 -4.152968 2 C dzz 35 -3.600588 2 C s
# 167 -3.214405 6 O s 53 -3.196510 2 C dxx
# 205 -2.912467 9 H s 195 -2.885927 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.609387D+00
# MO Center= 1.2D-01, -5.7D-01, 9.5D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.092045 3 C s 10 9.189181 1 C s
# 43 -7.270841 2 C s 167 -4.728189 6 O s
# 138 -4.533296 5 O s 6 -4.348145 1 C s
# 24 -3.568931 1 C dxx 27 -2.712773 1 C dyy
# 29 -2.681622 1 C dzz 109 -2.690444 4 Cl s
#
# Vector 145 Occ=0.000000D+00 E= 1.618863D+00
# MO Center= 2.6D-02, -3.2D-01, 1.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.213705 2 C s 68 -9.858784 3 C s
# 43 -6.827892 2 C s 72 6.432856 3 C s
# 35 -5.693050 2 C s 56 -4.681054 2 C dyy
# 53 -4.190776 2 C dxx 41 3.717975 2 C py
# 64 3.496697 3 C s 82 3.148864 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 1.640584D+00
# MO Center= 2.4D-01, -6.4D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.845990 2 C s 10 -16.385234 1 C s
# 35 -7.384793 2 C s 56 -6.322347 2 C dyy
# 6 5.629589 1 C s 14 5.224024 1 C s
# 58 -5.058459 2 C dzz 68 -4.613824 3 C s
# 27 4.530588 1 C dyy 53 -4.134414 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.694112D+00
# MO Center= -6.8D-02, -4.8D-01, -4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.834764 1 C s 39 -8.178606 2 C s
# 204 -3.501900 9 H s 43 3.395433 2 C s
# 35 3.282815 2 C s 57 -3.230847 2 C dyz
# 56 3.094651 2 C dyy 41 -3.071838 2 C py
# 24 -2.630132 1 C dxx 42 2.515299 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.799580D+00
# MO Center= 6.0D-02, 1.6D+00, 7.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.648803 4 Cl s 72 9.379653 3 C s
# 109 -7.293338 4 Cl s 43 -6.220254 2 C s
# 122 -5.141691 4 Cl dyy 119 -5.025046 4 Cl dxx
# 124 -5.018896 4 Cl dzz 68 -4.896924 3 C s
# 10 3.546433 1 C s 64 2.732995 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.860565D+00
# MO Center= -4.8D-01, -7.3D-01, -6.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.133823 2 C s 14 -6.117361 1 C s
# 39 5.329680 2 C s 68 -3.688176 3 C s
# 72 -3.064293 3 C s 41 2.732909 2 C py
# 93 2.046025 4 Cl s 45 1.862116 2 C py
# 10 -1.761299 1 C s 57 1.570505 2 C dyz
#
# Vector 150 Occ=0.000000D+00 E= 1.916190D+00
# MO Center= -3.7D-01, -1.2D+00, -1.1D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.008679 1 C s 39 -2.203304 2 C s
# 72 -2.192899 3 C s 10 2.103085 1 C s
# 134 -1.640470 5 O s 6 -1.598613 1 C s
# 27 -1.563076 1 C dyy 194 1.557251 8 H s
# 55 -1.159090 2 C dxz 57 1.144471 2 C dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.006492D+00
# MO Center= -1.9D-01, -1.0D+00, -7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.474808 3 C s 43 4.280762 2 C s
# 42 -2.132736 2 C pz 46 1.572672 2 C pz
# 54 -1.381860 2 C dxy 14 1.317462 1 C s
# 224 -1.161928 11 H s 74 0.980691 3 C py
# 27 0.928909 1 C dyy 39 -0.912034 2 C s
#
# Vector 152 Occ=0.000000D+00 E= 2.042293D+00
# MO Center= -3.5D-01, -8.0D-01, -6.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.726791 2 C s 10 3.929747 1 C s
# 68 -3.860975 3 C s 72 -3.716795 3 C s
# 55 2.536906 2 C dxz 24 -2.066354 1 C dxx
# 14 -2.048541 1 C s 25 -1.558000 1 C dxy
# 109 1.517816 4 Cl s 93 -1.459913 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.121312D+00
# MO Center= -8.2D-01, -7.6D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.038553 1 C s 72 3.519969 3 C s
# 39 -2.807969 2 C s 134 -2.768135 5 O s
# 54 -2.372641 2 C dxy 35 2.146052 2 C s
# 204 -1.958752 9 H s 43 1.825223 2 C s
# 135 -1.646525 5 O px 41 -1.627106 2 C py
#
# Vector 154 Occ=0.000000D+00 E= 2.178037D+00
# MO Center= -1.9D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.267390 6 O s 14 -1.959665 1 C s
# 26 -1.887014 1 C dxz 138 1.860370 5 O s
# 68 -1.599707 3 C s 167 1.572318 6 O s
# 55 -1.546327 2 C dxz 165 1.373232 6 O py
# 234 1.251800 12 H s 10 -1.218785 1 C s
#
# Vector 155 Occ=0.000000D+00 E= 2.232621D+00
# MO Center= 1.9D-01, -1.1D+00, -1.5D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.278255 6 O s 43 -4.670507 2 C s
# 10 -4.431907 1 C s 12 2.311563 1 C py
# 14 2.282384 1 C s 28 -2.201325 1 C dyz
# 134 1.976007 5 O s 165 1.834965 6 O py
# 166 1.833626 6 O pz 164 1.730999 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.274437D+00
# MO Center= -5.8D-01, -2.2D-01, -4.5D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.173916 2 C s 39 4.659851 2 C s
# 134 -4.218651 5 O s 138 -3.679819 5 O s
# 40 -3.642382 2 C px 135 -3.041414 5 O px
# 109 -2.823520 4 Cl s 163 -2.681393 6 O s
# 68 2.556252 3 C s 234 -2.174024 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.322462D+00
# MO Center= -1.2D-02, 1.3D+00, 5.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.577189 2 C s 163 2.496168 6 O s
# 244 -2.317455 13 H s 103 -1.915874 4 Cl px
# 100 1.697075 4 Cl px 134 -1.692491 5 O s
# 72 -1.545366 3 C s 14 -1.351029 1 C s
# 164 -1.275208 6 O px 106 1.259809 4 Cl px
#
# Vector 158 Occ=0.000000D+00 E= 2.329220D+00
# MO Center= -2.3D-03, -8.4D-01, -1.2D+00, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.398475 6 O s 244 -7.070119 13 H s
# 164 -4.051640 6 O px 250 -2.909998 13 H px
# 72 2.699436 3 C s 134 -2.604233 5 O s
# 167 -2.227210 6 O s 245 1.956046 13 H s
# 45 -1.642875 2 C py 10 1.578948 1 C s
#
# Vector 159 Occ=0.000000D+00 E= 2.368049D+00
# MO Center= -7.5D-01, 7.6D-03, 1.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.453559 2 C s 234 6.253016 12 H s
# 134 -5.796531 5 O s 72 -5.422296 3 C s
# 14 -3.886366 1 C s 136 -3.645147 5 O py
# 241 -2.429335 12 H py 39 -2.357674 2 C s
# 244 1.566537 13 H s 35 1.527540 2 C s
#
# Vector 160 Occ=0.000000D+00 E= 2.375673D+00
# MO Center= -3.2D-02, 1.3D+00, 5.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.022742 2 C s 39 3.977897 2 C s
# 134 -3.393295 5 O s 14 2.400437 1 C s
# 244 1.976371 13 H s 105 1.892799 4 Cl pz
# 163 -1.631874 6 O s 102 -1.600897 4 Cl pz
# 72 1.529958 3 C s 41 1.291293 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 2.424492D+00
# MO Center= 6.6D-02, 1.7D+00, 9.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.798685 2 C s 39 4.986873 2 C s
# 14 -3.444705 1 C s 68 -2.844458 3 C s
# 10 -2.666715 1 C s 134 -1.913192 5 O s
# 115 1.830324 4 Cl dxz 121 -1.351542 4 Cl dxz
# 72 -1.228911 3 C s 45 1.185115 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.447710D+00
# MO Center= -1.6D-01, 1.2D+00, 7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.167479 2 C s 134 4.478477 5 O s
# 68 -3.703010 3 C s 234 -3.647778 12 H s
# 136 2.148882 5 O py 35 -1.958997 2 C s
# 10 -1.750587 1 C s 71 1.596991 3 C pz
# 53 -1.451006 2 C dxx 45 1.438858 2 C py
#
# Vector 163 Occ=0.000000D+00 E= 2.459582D+00
# MO Center= -6.8D-02, 9.3D-01, 6.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.297599 2 C s 10 -3.158447 1 C s
# 138 -2.726714 5 O s 35 -2.697253 2 C s
# 56 -2.348336 2 C dyy 68 -2.297992 3 C s
# 72 2.006790 3 C s 58 -1.922458 2 C dzz
# 234 -1.862146 12 H s 104 1.841180 4 Cl py
#
# Vector 164 Occ=0.000000D+00 E= 2.530418D+00
# MO Center= 8.8D-02, 1.4D+00, 9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.780473 2 C s 14 -2.801372 1 C s
# 138 -1.545181 5 O s 114 -1.413700 4 Cl dxy
# 45 1.306630 2 C py 120 1.242722 4 Cl dxy
# 40 -1.223233 2 C px 215 -1.200684 10 H s
# 73 1.133974 3 C px 39 1.116061 2 C s
#
# Vector 165 Occ=0.000000D+00 E= 2.606213D+00
# MO Center= 8.4D-02, 1.4D+00, 8.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.972868 2 C s 138 -2.200039 5 O s
# 10 -2.030780 1 C s 35 -1.943819 2 C s
# 68 -1.869972 3 C s 41 1.845796 2 C py
# 163 1.844440 6 O s 72 1.624153 3 C s
# 56 -1.582002 2 C dyy 123 -1.524339 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638826D+00
# MO Center= 1.5D-01, -7.6D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.974240 1 C s 43 -3.934993 2 C s
# 10 3.178027 1 C s 93 2.284386 4 Cl s
# 167 -2.253289 6 O s 184 2.072794 7 H s
# 163 1.604843 6 O s 11 -1.596229 1 C px
# 194 -1.460584 8 H s 45 -1.445103 2 C py
#
# Vector 167 Occ=0.000000D+00 E= 2.689653D+00
# MO Center= -1.9D-01, 7.9D-01, 5.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.365617 4 Cl s 43 -5.176153 2 C s
# 68 -4.652601 3 C s 14 2.919097 1 C s
# 39 2.581436 2 C s 138 2.459084 5 O s
# 134 -1.859872 5 O s 119 -1.752850 4 Cl dxx
# 124 -1.742471 4 Cl dzz 92 -1.568587 4 Cl s
#
# Vector 168 Occ=0.000000D+00 E= 2.713277D+00
# MO Center= -6.0D-01, -2.0D-01, -4.4D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.038086 2 C s 72 -9.113946 3 C s
# 14 -8.482228 1 C s 39 -5.169500 2 C s
# 45 3.333176 2 C py 134 2.116897 5 O s
# 138 -2.081020 5 O s 93 1.831854 4 Cl s
# 15 1.650651 1 C px 68 -1.647615 3 C s
#
# Vector 169 Occ=0.000000D+00 E= 2.773185D+00
# MO Center= 5.0D-01, -4.0D-01, 6.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.257441 3 C s 214 3.164204 10 H s
# 204 -2.942678 9 H s 68 -2.762252 3 C s
# 109 -2.009355 4 Cl s 138 -2.014925 5 O s
# 43 -1.938843 2 C s 163 -1.672586 6 O s
# 41 -1.655368 2 C py 184 1.563218 7 H s
#
# Vector 170 Occ=0.000000D+00 E= 2.807791D+00
# MO Center= 2.3D-01, -1.6D-02, 5.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.632819 11 H s 14 -2.723730 1 C s
# 69 2.478127 3 C px 194 -2.123670 8 H s
# 214 -2.019509 10 H s 71 -1.660922 3 C pz
# 163 -1.329661 6 O s 134 -1.251741 5 O s
# 39 1.230878 2 C s 244 -1.161329 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.847416D+00
# MO Center= 8.3D-01, -6.5D-01, -5.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.543995 1 C s 184 3.910412 7 H s
# 68 2.922789 3 C s 43 -2.478732 2 C s
# 11 -2.171673 1 C px 41 -2.100527 2 C py
# 10 -1.791730 1 C s 204 -1.391884 9 H s
# 39 -1.368462 2 C s 183 -1.206158 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.920767D+00
# MO Center= 1.2D-01, -2.8D-01, -3.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.265465 2 C s 194 -2.594916 8 H s
# 72 -2.496558 3 C s 224 -2.433505 11 H s
# 35 -2.062100 2 C s 14 -1.816872 1 C s
# 184 1.784279 7 H s 244 -1.690678 13 H s
# 12 1.606300 1 C py 134 -1.573094 5 O s
#
# Vector 173 Occ=0.000000D+00 E= 3.012010D+00
# MO Center= 2.7D-01, -9.5D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.740121 9 H s 41 3.662727 2 C py
# 14 2.336257 1 C s 134 -2.001135 5 O s
# 214 1.670502 10 H s 56 -1.419212 2 C dyy
# 203 -1.210383 9 H s 57 1.085371 2 C dyz
# 35 -1.056002 2 C s 211 1.039257 9 H py
#
# Vector 174 Occ=0.000000D+00 E= 3.043893D+00
# MO Center= 4.5D-01, -2.8D-01, 1.1D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.891742 2 C s 14 -3.207580 1 C s
# 194 -3.184191 8 H s 10 3.026505 1 C s
# 68 -2.964803 3 C s 72 -2.695897 3 C s
# 214 2.425389 10 H s 184 -2.167241 7 H s
# 163 -2.142222 6 O s 167 2.080592 6 O s
#
# Vector 175 Occ=0.000000D+00 E= 3.133703D+00
# MO Center= 2.0D-01, -7.8D-01, 1.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.593959 1 C s 204 -2.963546 9 H s
# 224 -2.921954 11 H s 167 -2.689052 6 O s
# 41 -2.455170 2 C py 14 2.383427 1 C s
# 72 -2.299856 3 C s 68 2.233974 3 C s
# 138 -2.013792 5 O s 43 1.921396 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.190689D+00
# MO Center= 1.2D-01, -2.9D-01, 7.3D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.474634 5 O s 214 -2.479383 10 H s
# 43 2.080473 2 C s 138 -1.993669 5 O s
# 69 1.684964 3 C px 224 1.549725 11 H s
# 151 -1.286655 5 O dyy 153 -1.142424 5 O dzz
# 73 -1.028791 3 C px 148 -1.005842 5 O dxx
#
# Vector 177 Occ=0.000000D+00 E= 3.201918D+00
# MO Center= 4.5D-01, -7.9D-01, -7.8D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.708883 2 C s 14 5.602559 1 C s
# 163 5.438674 6 O s 39 3.846648 2 C s
# 167 -3.166283 6 O s 68 -2.864852 3 C s
# 10 -2.138452 1 C s 177 -1.702829 6 O dxx
# 194 -1.669943 8 H s 138 1.574096 5 O s
#
# Vector 178 Occ=0.000000D+00 E= 3.274781D+00
# MO Center= 3.8D-01, -7.2D-01, -7.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.232984 2 C s 163 -4.987643 6 O s
# 14 -4.454293 1 C s 72 -3.478984 3 C s
# 167 3.107431 6 O s 214 -1.633884 10 H s
# 204 -1.567904 9 H s 177 1.403829 6 O dxx
# 244 1.373413 13 H s 180 1.193992 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.302284D+00
# MO Center= -5.4D-01, -5.3D-01, -7.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.909022 5 O s 43 5.246091 2 C s
# 138 -5.198261 5 O s 14 -2.298341 1 C s
# 151 -2.124173 5 O dyy 153 -2.046822 5 O dzz
# 163 2.012817 6 O s 148 -1.971459 5 O dxx
# 10 -1.948141 1 C s 184 1.926657 7 H s
#
# Vector 180 Occ=0.000000D+00 E= 3.350944D+00
# MO Center= 4.3D-01, 2.5D-02, 5.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.483402 3 C py 42 2.453296 2 C pz
# 134 -2.159981 5 O s 10 2.105591 1 C s
# 66 1.675567 3 C py 41 1.607381 2 C py
# 104 1.587311 4 Cl py 39 1.528592 2 C s
# 86 -1.491861 3 C dyz 163 -1.479879 6 O s
#
# Vector 181 Occ=0.000000D+00 E= 3.368708D+00
# MO Center= 4.1D-01, -2.5D-01, 3.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.659546 6 O s 68 -3.648562 3 C s
# 72 -3.077310 3 C s 10 -2.870848 1 C s
# 214 -2.666822 10 H s 64 2.237736 3 C s
# 194 2.066032 8 H s 224 -2.061817 11 H s
# 82 2.027761 3 C dxx 14 1.919609 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.407599D+00
# MO Center= 4.0D-01, -4.5D-01, -1.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.656947 1 C s 43 -3.123947 2 C s
# 13 2.822103 1 C pz 163 2.651798 6 O s
# 39 -2.414423 2 C s 68 -2.426141 3 C s
# 14 2.291556 1 C s 64 2.143417 3 C s
# 42 2.094116 2 C pz 72 1.819874 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.458057D+00
# MO Center= 4.0D-01, -3.7D-01, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.715147 2 C s 163 -4.871995 6 O s
# 14 -3.756414 1 C s 72 -1.950592 3 C s
# 184 1.597289 7 H s 138 -1.586114 5 O s
# 28 1.317547 1 C dyz 45 1.208493 2 C py
# 39 -1.183997 2 C s 167 1.181108 6 O s
#
# Vector 184 Occ=0.000000D+00 E= 3.484573D+00
# MO Center= 1.5D-01, -5.5D-01, 3.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.213129 5 O s 43 -3.042632 2 C s
# 40 2.562692 2 C px 163 2.555776 6 O s
# 14 2.273090 1 C s 39 -1.866748 2 C s
# 135 1.753355 5 O px 36 1.707490 2 C px
# 214 1.708449 10 H s 72 1.528905 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.498871D+00
# MO Center= 3.0D-01, -3.1D-01, 5.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.916135 5 O s 138 -1.504202 5 O s
# 39 -1.347308 2 C s 41 1.341075 2 C py
# 163 -1.296580 6 O s 72 1.243554 3 C s
# 184 1.186635 7 H s 204 1.186268 9 H s
# 135 1.158319 5 O px 86 1.114296 3 C dyz
#
# Vector 186 Occ=0.000000D+00 E= 3.509094D+00
# MO Center= 4.5D-01, -3.4D-01, 1.3D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.831580 3 C s 43 3.791202 2 C s
# 68 2.609638 3 C s 224 -2.597298 11 H s
# 42 -2.053203 2 C pz 65 -1.672695 3 C px
# 25 -1.529574 1 C dxy 10 -1.497399 1 C s
# 11 1.458705 1 C px 69 -1.341303 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.531420D+00
# MO Center= 3.6D-01, -3.0D-01, 4.7D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.473222 1 C s 134 2.437609 5 O s
# 204 2.433222 9 H s 72 -2.343751 3 C s
# 214 2.245322 10 H s 35 -1.967156 2 C s
# 138 -1.797463 5 O s 83 1.629320 3 C dxy
# 64 -1.562480 3 C s 69 -1.459779 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.564031D+00
# MO Center= 4.1D-01, -5.6D-01, -2.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.150143 1 C s 163 3.027603 6 O s
# 39 -2.914503 2 C s 43 -2.442026 2 C s
# 194 2.279670 8 H s 13 2.130789 1 C pz
# 68 2.129366 3 C s 224 2.005414 11 H s
# 71 -1.961212 3 C pz 184 -1.913761 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.597582D+00
# MO Center= 4.9D-01, -4.0D-01, -1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.312704 3 C s 194 2.706295 8 H s
# 12 -2.113508 1 C py 39 2.022914 2 C s
# 8 -1.827611 1 C py 41 1.766512 2 C py
# 68 -1.600606 3 C s 109 -1.506919 4 Cl s
# 14 -1.424581 1 C s 71 1.429580 3 C pz
#
# Vector 190 Occ=0.000000D+00 E= 3.627716D+00
# MO Center= 3.5D-01, -5.1D-01, -1.6D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.146941 2 C s 10 -3.729673 1 C s
# 55 -2.242618 2 C dxz 42 -1.904750 2 C pz
# 163 1.791459 6 O s 35 -1.763452 2 C s
# 41 1.600624 2 C py 28 -1.576069 1 C dyz
# 204 1.457499 9 H s 69 1.365623 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 3.643016D+00
# MO Center= 2.7D-01, -6.8D-01, -3.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.745670 2 C s 10 6.476446 1 C s
# 43 -4.671946 2 C s 14 3.613431 1 C s
# 6 -3.418744 1 C s 68 3.192240 3 C s
# 167 -2.779775 6 O s 194 2.765291 8 H s
# 57 -2.696773 2 C dyz 41 -2.473404 2 C py
#
# Vector 192 Occ=0.000000D+00 E= 3.670365D+00
# MO Center= 3.3D-01, -7.3D-01, -6.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.186454 1 C s 55 -2.158479 2 C dxz
# 7 1.665643 1 C px 40 1.661755 2 C px
# 72 -1.649822 3 C s 13 -1.545465 1 C pz
# 29 -1.441118 1 C dzz 42 -1.445070 2 C pz
# 38 -1.190352 2 C pz 37 1.030708 2 C py
#
# Vector 193 Occ=0.000000D+00 E= 3.675566D+00
# MO Center= 1.3D-01, -7.4D-01, -7.6D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.326604 5 O s 43 2.211255 2 C s
# 54 -1.870471 2 C dxy 163 -1.743798 6 O s
# 184 1.717680 7 H s 58 1.686960 2 C dzz
# 24 -1.543518 1 C dxx 26 1.497153 1 C dxz
# 68 -1.351549 3 C s 14 -1.209544 1 C s
#
# Vector 194 Occ=0.000000D+00 E= 3.685963D+00
# MO Center= 5.1D-01, -4.0D-01, 1.7D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.965366 3 C s 14 2.028228 1 C s
# 57 -1.581132 2 C dyz 72 -1.458014 3 C s
# 224 -1.421866 11 H s 25 1.301504 1 C dxy
# 71 -1.254869 3 C pz 163 1.256533 6 O s
# 10 -1.157599 1 C s 184 1.157239 7 H s
#
# Vector 195 Occ=0.000000D+00 E= 3.710900D+00
# MO Center= 1.8D-01, -6.1D-01, 8.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.219831 10 H s 57 2.154885 2 C dyz
# 43 1.973956 2 C s 194 1.795272 8 H s
# 84 -1.668759 3 C dxz 54 -1.587910 2 C dxy
# 224 -1.514721 11 H s 65 -1.442008 3 C px
# 14 -1.366225 1 C s 82 -1.281625 3 C dxx
#
# Vector 196 Occ=0.000000D+00 E= 3.738868D+00
# MO Center= 1.4D-01, -5.4D-01, -4.5D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.710893 9 H s 56 -3.671595 2 C dyy
# 134 -3.649876 5 O s 39 3.630823 2 C s
# 184 2.634629 7 H s 35 -2.451305 2 C s
# 24 -1.979055 1 C dxx 43 1.819468 2 C s
# 40 -1.742426 2 C px 7 -1.540765 1 C px
#
# Vector 197 Occ=0.000000D+00 E= 3.820126D+00
# MO Center= -1.1D-01, -3.6D-01, -3.4D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.804142 2 C s 58 -1.871862 2 C dzz
# 214 1.390783 10 H s 25 1.383652 1 C dxy
# 35 -1.321626 2 C s 83 1.321134 3 C dxy
# 65 -1.292618 3 C px 40 -1.260646 2 C px
# 224 -1.190505 11 H s 69 -1.183891 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.860752D+00
# MO Center= -5.3D-01, -1.4D+00, -1.5D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.059462 2 C s 14 4.035718 1 C s
# 39 -2.747473 2 C s 10 2.432242 1 C s
# 72 -1.549112 3 C s 109 1.238458 4 Cl s
# 17 1.174076 1 C pz 248 0.900894 13 H py
# 42 0.876907 2 C pz 194 -0.744343 8 H s
#
# Vector 199 Occ=0.000000D+00 E= 3.883585D+00
# MO Center= -2.0D-01, -3.4D-01, 1.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.181199 3 C s 43 -1.900281 2 C s
# 72 1.884483 3 C s 14 -1.799858 1 C s
# 39 -1.589504 2 C s 54 1.380754 2 C dxy
# 64 -1.284056 3 C s 28 -1.091047 1 C dyz
# 57 1.047812 2 C dyz 204 1.013775 9 H s
#
# Vector 200 Occ=0.000000D+00 E= 3.911499D+00
# MO Center= 1.7D-01, -2.7D-01, 1.9D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.868203 2 C s 39 2.636392 2 C s
# 72 -2.323910 3 C s 68 -1.883777 3 C s
# 14 -1.665973 1 C s 134 -1.618785 5 O s
# 205 -0.967041 9 H s 58 -0.947818 2 C dzz
# 69 0.834448 3 C px 163 0.834570 6 O s
#
# Vector 201 Occ=0.000000D+00 E= 3.952501D+00
# MO Center= 5.7D-01, -2.5D-01, 9.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.732417 2 C s 14 -2.324495 1 C s
# 72 -1.970311 3 C s 39 1.520776 2 C s
# 69 -1.254344 3 C px 138 -1.124143 5 O s
# 41 -1.073588 2 C py 205 -1.012780 9 H s
# 44 0.907477 2 C px 215 0.851563 10 H s
#
# Vector 202 Occ=0.000000D+00 E= 3.987548D+00
# MO Center= 7.2D-01, -3.2D-01, -4.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.977423 2 C s 72 -2.368711 3 C s
# 39 0.874971 2 C s 163 0.857056 6 O s
# 45 0.813592 2 C py 195 -0.807053 8 H s
# 25 0.774711 1 C dxy 191 -0.751543 7 H py
# 188 0.747636 7 H py 13 -0.718357 1 C pz
#
# Vector 203 Occ=0.000000D+00 E= 4.028166D+00
# MO Center= 6.7D-01, -5.3D-01, -2.4D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.096706 2 C s 72 -1.749061 3 C s
# 204 -1.330815 9 H s 41 -1.251772 2 C py
# 205 -0.980995 9 H s 10 0.975309 1 C s
# 12 0.860231 1 C py 69 -0.843859 3 C px
# 163 -0.823651 6 O s 215 0.816042 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.048332D+00
# MO Center= -1.5D-01, -5.7D-01, 2.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.049702 2 C s 72 -3.311102 3 C s
# 134 -2.457069 5 O s 40 -2.107281 2 C px
# 14 -2.067490 1 C s 10 1.987365 1 C s
# 41 -1.557890 2 C py 39 -1.409444 2 C s
# 135 -1.160984 5 O px 204 -1.127248 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.080236D+00
# MO Center= 1.6D-01, -7.5D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.898560 3 C s 43 -2.804707 2 C s
# 39 -1.958574 2 C s 10 1.864121 1 C s
# 42 1.660786 2 C pz 11 -1.424891 1 C px
# 109 -1.148880 4 Cl s 184 1.044189 7 H s
# 163 0.991010 6 O s 224 -0.968844 11 H s
#
# Vector 206 Occ=0.000000D+00 E= 4.101214D+00
# MO Center= 1.6D-01, -5.3D-01, -1.1D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -1.774373 2 C s 14 1.737988 1 C s
# 39 -1.461333 2 C s 68 1.372461 3 C s
# 72 1.307386 3 C s 36 0.959529 2 C px
# 224 -0.941343 11 H s 70 -0.827948 3 C py
# 135 0.810568 5 O px 93 0.798756 4 Cl s
#
# Vector 207 Occ=0.000000D+00 E= 4.125995D+00
# MO Center= -5.3D-02, -8.2D-01, -1.1D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.273048 1 C s 10 2.003332 1 C s
# 72 -1.614732 3 C s 184 1.300022 7 H s
# 12 1.142318 1 C py 194 -1.089194 8 H s
# 46 1.045543 2 C pz 68 -0.978093 3 C s
# 204 -0.936160 9 H s 24 -0.844098 1 C dxx
#
# Vector 208 Occ=0.000000D+00 E= 4.162700D+00
# MO Center= 4.9D-01, -4.1D-01, 3.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.824736 3 C s 39 -2.195877 2 C s
# 71 -1.813028 3 C pz 163 -1.667665 6 O s
# 134 1.486953 5 O s 64 -1.369945 3 C s
# 72 -1.353932 3 C s 93 -1.340409 4 Cl s
# 82 -1.138400 3 C dxx 13 -1.083833 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.194244D+00
# MO Center= 4.1D-01, -5.9D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.446998 1 C s 39 -2.825886 2 C s
# 68 2.244234 3 C s 11 -1.819408 1 C px
# 72 1.615083 3 C s 12 -1.550923 1 C py
# 163 -1.379468 6 O s 204 -1.358731 9 H s
# 35 1.336360 2 C s 6 -1.145988 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.201440D+00
# MO Center= -1.7D-01, -7.7D-01, 1.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.891914 1 C s 43 -2.014917 2 C s
# 235 1.558776 12 H s 42 -1.372240 2 C pz
# 41 -1.143773 2 C py 46 1.096774 2 C pz
# 234 -1.025682 12 H s 224 0.997055 11 H s
# 136 0.974853 5 O py 212 0.925257 9 H pz
#
# Vector 211 Occ=0.000000D+00 E= 4.228805D+00
# MO Center= 4.6D-01, -1.7D-01, 5.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.427331 3 C s 68 2.339520 3 C s
# 10 -1.946359 1 C s 14 -1.814440 1 C s
# 39 -1.459907 2 C s 109 -1.238560 4 Cl s
# 163 1.105598 6 O s 134 1.011279 5 O s
# 40 0.977456 2 C px 204 -0.979340 9 H s
#
# Vector 212 Occ=0.000000D+00 E= 4.251338D+00
# MO Center= -1.3D-01, -1.1D+00, -1.4D+00, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.147941 3 C s 14 2.004725 1 C s
# 163 1.899159 6 O s 245 -1.841130 13 H s
# 12 1.497783 1 C py 109 1.327808 4 Cl s
# 41 -1.206230 2 C py 235 -1.131777 12 H s
# 13 0.970728 1 C pz 177 -0.958050 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.286394D+00
# MO Center= -7.9D-01, -7.3D-01, -3.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.716321 2 C s 134 3.302168 5 O s
# 39 -2.644746 2 C s 14 -2.133372 1 C s
# 72 -1.933460 3 C s 204 -1.375178 9 H s
# 40 1.362889 2 C px 41 -1.197034 2 C py
# 235 -1.139045 12 H s 93 -1.114120 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.296982D+00
# MO Center= 1.4D-01, -1.0D-01, -6.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.503910 2 C s 39 4.462782 2 C s
# 41 3.066481 2 C py 35 -2.269982 2 C s
# 72 -2.106298 3 C s 14 -2.073618 1 C s
# 204 1.784914 9 H s 45 1.747704 2 C py
# 68 -1.709595 3 C s 56 -1.643477 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.343909D+00
# MO Center= 1.1D-01, -1.0D+00, -3.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.065931 3 C s 14 -2.293914 1 C s
# 68 1.564313 3 C s 184 1.456251 7 H s
# 42 -1.278380 2 C pz 39 1.129031 2 C s
# 38 1.051922 2 C pz 11 -1.020819 1 C px
# 235 -0.996780 12 H s 109 -0.988056 4 Cl s
#
# Vector 216 Occ=0.000000D+00 E= 4.575638D+00
# MO Center= 1.1D-01, 1.6D+00, 8.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 11.966704 4 Cl s 92 6.349811 4 Cl s
# 119 -4.470332 4 Cl dxx 124 -4.453463 4 Cl dzz
# 122 -4.415417 4 Cl dyy 109 -3.973679 4 Cl s
# 91 -3.682807 4 Cl s 113 -3.138539 4 Cl dxx
# 116 -3.133991 4 Cl dyy 118 -3.145476 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.606647D+00
# MO Center= 5.3D-01, -3.5D-01, 3.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 3.276550 4 Cl s 72 -2.948085 3 C s
# 43 -2.078337 2 C s 68 -2.002667 3 C s
# 92 1.556556 4 Cl s 205 1.375146 9 H s
# 215 1.267107 10 H s 124 -1.246220 4 Cl dzz
# 119 -1.177997 4 Cl dxx 41 1.151758 2 C py
#
# Vector 218 Occ=0.000000D+00 E= 4.803098D+00
# MO Center= 6.0D-01, -3.7D-01, 5.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.790616 3 C s 14 -2.374159 1 C s
# 109 -1.582539 4 Cl s 43 -1.570700 2 C s
# 38 -1.513312 2 C pz 42 -1.052355 2 C pz
# 67 -0.938433 3 C pz 215 -0.913869 10 H s
# 6 -0.895911 1 C s 9 -0.858791 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.948990D+00
# MO Center= 1.8D-01, -1.1D+00, 2.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.042315 2 C s 72 -3.320236 3 C s
# 39 -1.599258 2 C s 14 -1.570142 1 C s
# 205 -1.428068 9 H s 37 1.213582 2 C py
# 68 1.142304 3 C s 206 -1.098871 9 H s
# 109 1.059563 4 Cl s 10 1.031214 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.036208D+00
# MO Center= 4.9D-01, -2.7D-01, 3.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -1.091425 2 C s 10 0.996568 1 C s
# 65 -0.881578 3 C px 184 -0.815450 7 H s
# 224 -0.755318 11 H s 43 0.665850 2 C s
# 7 0.654994 1 C px 68 0.655232 3 C s
# 229 0.636149 11 H pz 217 -0.626907 10 H px
#
# Vector 221 Occ=0.000000D+00 E= 5.089786D+00
# MO Center= 4.7D-01, -9.8D-01, -1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.150893 2 C s 14 -1.291210 1 C s
# 72 -1.199696 3 C s 134 -0.909744 5 O s
# 161 -0.829433 6 O py 162 0.776594 6 O pz
# 45 0.771107 2 C py 17 -0.762488 1 C pz
# 163 -0.714421 6 O s 214 0.717188 10 H s
#
# Vector 222 Occ=0.000000D+00 E= 5.133221D+00
# MO Center= 5.4D-01, -9.2D-01, -8.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.172652 2 C s 196 1.113542 8 H s
# 72 1.066894 3 C s 10 -0.993966 1 C s
# 15 0.908543 1 C px 14 -0.883019 1 C s
# 16 -0.884170 1 C py 44 -0.882585 2 C px
# 46 -0.861835 2 C pz 161 0.863640 6 O py
#
# Vector 223 Occ=0.000000D+00 E= 5.188786D+00
# MO Center= -1.1D+00, -7.2D-01, -8.4D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.936770 1 C s 68 1.539264 3 C s
# 133 -1.544867 5 O pz 46 1.479226 2 C pz
# 129 1.174068 5 O pz 137 1.160796 5 O pz
# 42 -1.042369 2 C pz 45 0.775743 2 C py
# 10 -0.765311 1 C s 109 -0.753833 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.588429D+00
# MO Center= -1.2D+00, -7.3D-01, 3.5D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.522102 2 C s 131 1.546454 5 O px
# 134 -1.423453 5 O s 35 -1.287554 2 C s
# 53 -1.229331 2 C dxx 72 1.182165 3 C s
# 127 -1.054456 5 O px 36 0.949594 2 C px
# 132 0.904025 5 O py 148 0.834449 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.617490D+00
# MO Center= 2.2D-01, -1.4D+00, -1.8D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.049798 1 C s 39 -1.371972 2 C s
# 162 1.265197 6 O pz 161 1.070077 6 O py
# 8 0.912387 1 C py 138 -0.872510 5 O s
# 158 -0.870327 6 O pz 6 -0.805041 1 C s
# 177 0.766527 6 O dxx 57 0.755560 2 C dyz
#
# Vector 226 Occ=0.000000D+00 E= 5.990762D+00
# MO Center= -7.5D-01, -9.8D-01, -8.8D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.739029 2 C s 72 -2.015991 3 C s
# 39 -1.562518 2 C s 132 -1.343506 5 O py
# 160 -1.271465 6 O px 41 -1.207521 2 C py
# 234 1.127985 12 H s 204 -1.061924 9 H s
# 151 -1.049850 5 O dyy 244 -0.974458 13 H s
#
# Vector 227 Occ=0.000000D+00 E= 6.010963D+00
# MO Center= -6.0D-01, -1.1D+00, -1.1D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.961656 2 C s 160 -1.468324 6 O px
# 244 -1.353782 13 H s 234 -1.253222 12 H s
# 132 1.190870 5 O py 177 0.990543 6 O dxx
# 56 -0.961913 2 C dyy 156 0.871931 6 O px
# 151 0.766253 5 O dyy 14 0.753651 1 C s
#
# Vector 228 Occ=0.000000D+00 E= 6.918895D+00
# MO Center= -5.6D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.831847 2 C s 14 -2.018576 1 C s
# 10 -1.324998 1 C s 146 1.296904 5 O dyz
# 172 -1.063126 6 O dxy 72 -0.932513 3 C s
# 173 0.892331 6 O dxz 152 -0.813991 5 O dyz
# 41 0.802023 2 C py 45 0.793041 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.957229D+00
# MO Center= -6.7D-01, -1.2D+00, -9.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 1.404411 5 O dyz 43 1.208304 2 C s
# 39 1.163280 2 C s 72 -1.100887 3 C s
# 172 1.029389 6 O dxy 152 -0.904971 5 O dyz
# 173 -0.884448 6 O dxz 10 -0.818829 1 C s
# 178 -0.653462 6 O dxy 57 0.577199 2 C dyz
#
# Vector 230 Occ=0.000000D+00 E= 7.034000D+00
# MO Center= -6.4D-01, -1.2D+00, -9.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.388042 3 C s 144 1.276442 5 O dxz
# 10 -1.235490 1 C s 150 -0.912212 5 O dxz
# 43 -0.660020 2 C s 55 -0.633459 2 C dxz
# 172 -0.588632 6 O dxy 39 0.577557 2 C s
# 176 0.575194 6 O dzz 174 -0.559489 6 O dyy
#
# Vector 231 Occ=0.000000D+00 E= 7.056011D+00
# MO Center= -4.6D-01, -1.3D+00, -1.2D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.105703 1 C s 134 -1.060869 5 O s
# 144 -1.003226 5 O dxz 14 0.955366 1 C s
# 42 -0.807129 2 C pz 150 0.711233 5 O dxz
# 176 0.680195 6 O dzz 174 -0.670428 6 O dyy
# 72 -0.594888 3 C s 6 -0.510451 1 C s
#
# Vector 232 Occ=0.000000D+00 E= 7.127788D+00
# MO Center= -1.1D+00, -8.9D-01, -3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.730875 2 C s 134 1.645546 5 O s
# 143 -1.441093 5 O dxy 43 -1.371203 2 C s
# 234 -1.220808 12 H s 136 1.149387 5 O py
# 149 1.103789 5 O dxy 10 -1.017729 1 C s
# 35 -0.896987 2 C s 54 0.861271 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.173534D+00
# MO Center= -3.8D-01, -1.3D+00, -1.3D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.940677 6 O s 14 -1.630681 1 C s
# 43 1.365213 2 C s 173 1.167879 6 O dxz
# 144 1.124128 5 O dxz 244 -0.995983 13 H s
# 175 -0.893736 6 O dyz 179 -0.896828 6 O dxz
# 164 -0.885760 6 O px 150 -0.873338 5 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.272237D+00
# MO Center= 1.6D-01, -1.6D+00, -2.0D+00, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.390408 6 O s 43 -1.951464 2 C s
# 175 -1.540206 6 O dyz 181 1.421474 6 O dyz
# 6 -1.297866 1 C s 244 -1.198769 13 H s
# 14 1.146334 1 C s 166 1.104336 6 O pz
# 165 1.073417 6 O py 10 -0.949895 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.299316D+00
# MO Center= -1.2D+00, -8.4D-01, -2.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.429774 5 O s 43 -2.187332 2 C s
# 135 1.424888 5 O px 40 1.342606 2 C px
# 234 -1.316626 12 H s 35 -1.240243 2 C s
# 153 -1.115704 5 O dzz 143 1.073813 5 O dxy
# 138 1.024362 5 O s 68 -0.975027 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.488105D+00
# MO Center= -1.2D+00, -8.7D-01, -2.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.607323 2 C s 234 -1.788852 12 H s
# 138 -1.769608 5 O s 135 -1.477755 5 O px
# 39 1.405852 2 C s 136 1.346865 5 O py
# 40 -1.122664 2 C px 151 1.113776 5 O dyy
# 14 -1.029905 1 C s 145 -1.021346 5 O dyy
#
# Vector 237 Occ=0.000000D+00 E= 7.496335D+00
# MO Center= 3.3D-03, -1.5D+00, -1.8D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.143631 2 C s 244 1.941636 13 H s
# 164 1.642125 6 O px 72 -1.463380 3 C s
# 14 -1.299776 1 C s 171 1.064148 6 O dxx
# 177 -1.063737 6 O dxx 10 -1.046080 1 C s
# 250 0.963560 13 H px 45 0.918964 2 C py
#
# Vector 238 Occ=0.000000D+00 E= 8.756860D+00
# MO Center= 4.8D-01, 6.9D-02, 1.2D+00, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.092169 3 C s 64 6.011222 3 C s
# 76 -3.133257 3 C dxx 79 -3.126586 3 C dyy
# 81 -3.121067 3 C dzz 82 -2.756042 3 C dxx
# 87 -2.739090 3 C dzz 85 -2.688571 3 C dyy
# 10 -2.044022 1 C s 43 -1.920606 2 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.839912D+00
# MO Center= 3.3D-01, -7.1D-01, -4.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.725096 2 C s 10 7.517334 1 C s
# 6 3.665460 1 C s 35 -3.565638 2 C s
# 68 2.948774 3 C s 56 2.350544 2 C dyy
# 27 -2.307559 1 C dyy 53 2.285498 2 C dxx
# 18 -2.231433 1 C dxx 21 -2.239757 1 C dyy
#
# Vector 240 Occ=0.000000D+00 E= 8.843845D+00
# MO Center= 3.0D-01, -7.4D-01, -4.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.739152 2 C s 10 5.016748 1 C s
# 6 4.324769 1 C s 14 4.175451 1 C s
# 43 -4.196206 2 C s 35 3.893637 2 C s
# 56 -2.509734 2 C dyy 58 -2.391604 2 C dzz
# 47 -2.369257 2 C dxx 52 -2.375128 2 C dzz
#
# Vector 241 Occ=0.000000D+00 E= 1.434098D+01
# MO Center= 7.5D-02, 1.9D+00, 9.3D-01, r^2= 3.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.352422 4 Cl s 92 4.869101 4 Cl s
# 90 -3.142702 4 Cl s 113 -2.636784 4 Cl dxx
# 116 -2.644129 4 Cl dyy 118 -2.636451 4 Cl dzz
# 119 -2.111051 4 Cl dxx 124 -2.111712 4 Cl dzz
# 122 -2.077787 4 Cl dyy 109 -1.632624 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.776737D+01
# MO Center= 2.0D-01, -1.6D+00, -2.1D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.704760 6 O s 163 6.199892 6 O s
# 43 -5.205123 2 C s 14 5.004760 1 C s
# 174 -3.307718 6 O dyy 176 -3.305638 6 O dzz
# 171 -3.287861 6 O dxx 167 -3.119583 6 O s
# 182 -2.720628 6 O dzz 180 -2.706398 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781876D+01
# MO Center= -1.4D+00, -7.6D-01, 6.8D-03, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.626019 5 O s 134 6.568605 5 O s
# 43 5.855359 2 C s 138 -3.905648 5 O s
# 142 -3.304747 5 O dxx 147 -3.314211 5 O dzz
# 145 -3.297229 5 O dyy 14 -3.021387 1 C s
# 148 -2.796671 5 O dxx 153 -2.776311 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602167D+01
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.227263 4 Cl px 94 3.202105 4 Cl px
# 100 -2.306569 4 Cl px 103 1.267348 4 Cl px
# 99 -1.155591 4 Cl pz 96 -1.146579 4 Cl pz
# 102 0.826039 4 Cl pz 106 -0.619211 4 Cl px
# 98 0.473786 4 Cl py 95 0.470134 4 Cl py
#
# Vector 245 Occ=0.000000D+00 E= 2.615003D+01
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.475229 2 C s 99 -3.265707 4 Cl pz
# 96 -3.243992 4 Cl pz 102 2.355760 4 Cl pz
# 72 -2.023899 3 C s 14 -1.851233 1 C s
# 39 -1.840385 2 C s 105 -1.330098 4 Cl pz
# 97 -1.113646 4 Cl px 94 -1.106315 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.717763D+01
# MO Center= 8.5D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.520841 4 Cl py 98 3.510808 4 Cl py
# 101 -2.751386 4 Cl py 104 2.017143 4 Cl py
# 39 1.760756 2 C s 68 1.753003 3 C s
# 93 -1.148506 4 Cl s 70 0.901936 3 C py
# 92 0.782902 4 Cl s 10 -0.719117 1 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.504442D+01
# MO Center= 4.2D-01, -2.5D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.710642 3 C s 64 5.185963 3 C s
# 39 4.341525 2 C s 60 -4.226040 3 C s
# 43 -3.499993 2 C s 14 3.061576 1 C s
# 85 -2.877335 3 C dyy 87 -2.720920 3 C dzz
# 82 -2.706926 3 C dxx 79 -2.612538 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.550717D+01
# MO Center= 5.0D-01, -6.4D-01, -7.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.330930 1 C s 39 6.821985 2 C s
# 6 4.685521 1 C s 2 -3.861414 1 C s
# 68 -3.626010 3 C s 14 3.565438 1 C s
# 43 -3.061935 2 C s 24 -2.666414 1 C dxx
# 29 -2.663827 1 C dzz 27 -2.485820 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.587646D+01
# MO Center= 1.9D-01, -7.2D-01, -1.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.647443 2 C s 10 -7.072511 1 C s
# 68 -3.860166 3 C s 31 -3.747908 2 C s
# 35 3.760121 2 C s 56 -3.021070 2 C dyy
# 53 -2.888965 2 C dxx 58 -2.835637 2 C dzz
# 2 2.434798 1 C s 50 -2.323417 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.731088D+01
# MO Center= 8.7D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.937749 6 O s 159 5.145582 6 O s
# 14 4.831841 1 C s 43 -4.507188 2 C s
# 155 -4.180495 6 O s 167 -3.252400 6 O s
# 154 2.607797 6 O s 180 -2.374691 6 O dyy
# 182 -2.382987 6 O dzz 177 -2.355846 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771863D+01
# MO Center= -1.3D+00, -8.2D-01, -1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.503491 2 C s 134 6.476447 5 O s
# 130 5.107742 5 O s 14 -4.379135 1 C s
# 138 -4.258778 5 O s 126 -4.212659 5 O s
# 125 2.614808 5 O s 148 -2.509461 5 O dxx
# 151 -2.466612 5 O dyy 153 -2.471610 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211141D+02
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979112 4 Cl s 90 -1.766591 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201009 4 Cl s
# 92 1.088530 4 Cl s 91 0.776493 4 Cl s
# 113 -0.623580 4 Cl dxx 116 -0.624981 4 Cl dyy
# 118 -0.623503 4 Cl dzz 119 -0.469043 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.04366093 y = 0.10909440 z = 0.04812971
#
# moments of inertia (a.u.)
# ------------------
# 1222.583674264473 -43.041639434181 21.327906093276
# -43.041639434181 722.562980809280 -447.595489246237
# 21.327906093276 -447.595489246237 868.447337492233
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.218977 0.653787 0.653787 -1.088598
# 1 0 1 0 0.137397 -0.292489 -0.292489 0.722376
# 1 0 0 1 0.600862 -0.342077 -0.342077 1.285016
#
# 2 2 0 0 -31.923997 -70.140609 -70.140609 108.357222
# 2 1 1 0 -1.127254 -10.613988 -10.613988 20.100722
# 2 1 0 1 2.887816 5.779845 5.779845 -8.671875
# 2 0 2 0 -36.668234 -192.858148 -192.858148 349.048062
# 2 0 1 1 -3.906223 -114.689515 -114.689515 225.472808
# 2 0 0 2 -34.587745 -164.395233 -164.395233 294.202721
#
#
# Saving state for dft with suffix hess
# /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C3Cl1H7O2-74691.movecs
#
#
# initial hessian
#
# zero matrix
#
#
# atom: 1 xyz: 1(+) wall time: 5692.3 date: Sun Jul 2 01:03:55 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 5691.3
# Time prior to 1st pass: 5691.3
# Resetting Diis
#
#
# Total DFT energy = -729.302460618478
# One electron energy = -1616.199631003363
# Coulomb energy = 641.813728609331
# Exchange-Corr. energy = -64.376883258326
# Nuclear repulsion energy = 309.460325033881
#
# Numeric. integr. density = 57.999969488942
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.263708 -1.245105 -2.185767 0.006138 -0.000329 0.000295
# 2 C -0.067295 -1.560350 0.359907 0.000000 0.000000 0.000000
# 3 C 0.883104 0.196118 2.421694 0.000000 0.000000 0.000000
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 1(-) wall time: 5859.8 date: Sun Jul 2 01:06:43 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 5858.9
# Time prior to 1st pass: 5858.9
# Resetting Diis
#
#
# Total DFT energy = -729.302460513446
# One electron energy = -1616.432282045899
# Coulomb energy = 641.924836308058
# Exchange-Corr. energy = -64.376731414428
# Nuclear repulsion energy = 309.581716638823
#
# Numeric. integr. density = 57.999969429894
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.243708 -1.245105 -2.185767 -0.006039 0.000229 -0.000316
# 2 C -0.067295 -1.560350 0.359907 0.000000 0.000000 0.000000
# 3 C 0.883104 0.196118 2.421694 0.000000 0.000000 0.000000
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(+) wall time: 6027.4 date: Sun Jul 2 01:09:31 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 6026.4
# Time prior to 1st pass: 6026.4
# Resetting Diis
#
#
# Total DFT energy = -729.302464641715
# One electron energy = -1616.281344354620
# Coulomb energy = 641.853355318178
# Exchange-Corr. energy = -64.376579308415
# Nuclear repulsion energy = 309.502103703143
#
# Numeric. integr. density = 57.999968235147
#
# Total iterative time = 168.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.235105 -2.185767 -0.000318 0.005431 -0.000473
# 2 C -0.067295 -1.560350 0.359907 0.000000 0.000000 0.000000
# 3 C 0.883104 0.196118 2.421694 0.000000 0.000000 0.000000
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(-) wall time: 6262.4 date: Sun Jul 2 01:13:26 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 6261.4
# Time prior to 1st pass: 6261.4
# Resetting Diis
#
#
# Total DFT energy = -729.302464487283
# One electron energy = -1616.350617289474
# Coulomb energy = 641.885120445674
# Exchange-Corr. energy = -64.377015396495
# Nuclear repulsion energy = 309.540047753011
#
# Numeric. integr. density = 57.999970600342
#
# Total iterative time = 167.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.255105 -2.185767 0.000268 -0.005423 0.000358
# 2 C -0.067295 -1.560350 0.359907 0.000000 0.000000 0.000000
# 3 C 0.883104 0.196118 2.421694 0.000000 0.000000 0.000000
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(+) wall time: 6496.9 date: Sun Jul 2 01:17:20 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 6495.8
# Time prior to 1st pass: 6495.8
# Resetting Diis
#
#
# Total DFT energy = -729.302469519880
# One electron energy = -1616.391948660401
# Coulomb energy = 641.906681548186
# Exchange-Corr. energy = -64.376579335012
# Nuclear repulsion energy = 309.559376927347
#
# Numeric. integr. density = 57.999970197609
#
# Total iterative time = 167.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.175767 0.000260 -0.000461 0.004461
# 2 C -0.067295 -1.560350 0.359907 0.000000 0.000000 0.000000
# 3 C 0.883104 0.196118 2.421694 0.000000 0.000000 0.000000
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(-) wall time: 6731.6 date: Sun Jul 2 01:21:15 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 6730.5
# Time prior to 1st pass: 6730.5
# Resetting Diis
#
#
# Total DFT energy = -729.302469200130
# One electron energy = -1616.240656203369
# Coulomb energy = 641.832154293249
# Exchange-Corr. energy = -64.377018825758
# Nuclear repulsion energy = 309.483051535749
#
# Numeric. integr. density = 57.999968642406
#
# Total iterative time = 167.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.195767 -0.000323 0.000374 -0.004470
# 2 C -0.067295 -1.560350 0.359907 0.000000 0.000000 0.000000
# 3 C 0.883104 0.196118 2.421694 0.000000 0.000000 0.000000
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(+) wall time: 6966.4 date: Sun Jul 2 01:25:10 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 6965.3
# Time prior to 1st pass: 6965.3
# Resetting Diis
#
#
# Total DFT energy = -729.302470185641
# One electron energy = -1616.272799405014
# Coulomb energy = 641.848619386611
# Exchange-Corr. energy = -64.376354659067
# Nuclear repulsion energy = 309.498064491829
#
# Numeric. integr. density = 57.999970707272
#
# Total iterative time = 167.6s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000887 -0.000088 0.000437
# 2 C -0.057295 -1.560350 0.359907 0.004365 -0.000308 0.000152
# 3 C 0.883104 0.196118 2.421694 0.000000 0.000000 0.000000
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(-) wall time: 7221.0 date: Sun Jul 2 01:29:24 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 7219.8
# Time prior to 1st pass: 7219.8
# Resetting Diis
#
#
# Total DFT energy = -729.302468331738
# One electron energy = -1616.359628336049
# Coulomb energy = 641.890122624852
# Exchange-Corr. energy = -64.377253513228
# Nuclear repulsion energy = 309.544290892688
#
# Numeric. integr. density = 57.999968145716
#
# Total iterative time = 167.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000877 0.000022 -0.000471
# 2 C -0.077295 -1.560350 0.359907 -0.004609 0.000308 -0.000092
# 3 C 0.883104 0.196118 2.421694 0.000000 0.000000 0.000000
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(+) wall time: 7475.2 date: Sun Jul 2 01:33:38 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 7474.0
# Time prior to 1st pass: 7474.0
# Resetting Diis
#
#
# Total DFT energy = -729.302461775517
# One electron energy = -1616.425206097083
# Coulomb energy = 641.922267682982
# Exchange-Corr. energy = -64.376572078442
# Nuclear repulsion energy = 309.577048717026
#
# Numeric. integr. density = 57.999970577735
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000081 -0.000916 0.000238
# 2 C -0.067295 -1.550350 0.359907 -0.000369 0.005912 -0.000320
# 3 C 0.883104 0.196118 2.421694 0.000000 0.000000 0.000000
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(-) wall time: 7662.6 date: Sun Jul 2 01:36:46 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 7661.4
# Time prior to 1st pass: 7661.4
# Resetting Diis
#
#
# Total DFT energy = -729.302461237939
# One electron energy = -1616.206617270592
# Coulomb energy = 641.816229932392
# Exchange-Corr. energy = -64.377038209603
# Nuclear repulsion energy = 309.464964309864
#
# Numeric. integr. density = 57.999968230200
#
# Total iterative time = 100.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000073 0.000857 -0.000288
# 2 C -0.067295 -1.570350 0.359907 0.000241 -0.006012 0.000461
# 3 C 0.883104 0.196118 2.421694 0.000000 0.000000 0.000000
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(+) wall time: 7849.9 date: Sun Jul 2 01:39:53 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 7848.6
# Time prior to 1st pass: 7848.6
# Resetting Diis
#
#
# Total DFT energy = -729.302465271077
# One electron energy = -1616.267088114846
# Coulomb energy = 641.843984707499
# Exchange-Corr. energy = -64.376494539521
# Nuclear repulsion energy = 309.497132675791
#
# Numeric. integr. density = 57.999967955790
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000252 0.000179 -0.001481
# 2 C -0.067295 -1.560350 0.369907 0.000076 -0.000396 0.004962
# 3 C 0.883104 0.196118 2.421694 0.000000 0.000000 0.000000
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(-) wall time: 8037.3 date: Sun Jul 2 01:43:00 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 8035.9
# Time prior to 1st pass: 8036.0
# Resetting Diis
#
#
# Total DFT energy = -729.302466137840
# One electron energy = -1616.365155285102
# Coulomb energy = 641.894694917338
# Exchange-Corr. energy = -64.377126284705
# Nuclear repulsion energy = 309.545120514629
#
# Numeric. integr. density = 57.999971088309
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000285 -0.000250 0.001480
# 2 C -0.067295 -1.560350 0.349907 -0.000190 0.000402 -0.004914
# 3 C 0.883104 0.196118 2.421694 0.000000 0.000000 0.000000
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 1(+) wall time: 8224.6 date: Sun Jul 2 01:46:08 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 8223.4
# Time prior to 1st pass: 8223.4
# Resetting Diis
#
#
# Total DFT energy = -729.302462448390
# One electron energy = -1616.230283231988
# Coulomb energy = 641.827930770951
# Exchange-Corr. energy = -64.376878027758
# Nuclear repulsion energy = 309.476768040406
#
# Numeric. integr. density = 57.999970083609
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000104 0.000059 0.000000
# 2 C -0.067295 -1.560350 0.359907 -0.000896 -0.000134 -0.000055
# 3 C 0.893104 0.196118 2.421694 0.005863 0.000272 -0.000483
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 1(-) wall time: 8424.2 date: Sun Jul 2 01:49:27 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 8422.8
# Time prior to 1st pass: 8422.8
# Resetting Diis
#
#
# Total DFT energy = -729.302462664116
# One electron energy = -1616.401449280796
# Coulomb energy = 641.910492253731
# Exchange-Corr. energy = -64.376724883283
# Nuclear repulsion energy = 309.565219246232
#
# Numeric. integr. density = 57.999968710177
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000112 -0.000123 -0.000047
# 2 C -0.067295 -1.560350 0.359907 0.000736 0.000117 0.000140
# 3 C 0.873104 0.196118 2.421694 -0.005730 -0.000256 0.000469
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 2(+) wall time: 8623.9 date: Sun Jul 2 01:52:47 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 8622.4
# Time prior to 1st pass: 8622.4
# Resetting Diis
#
#
# Total DFT energy = -729.302476307761
# One electron energy = -1616.377853313700
# Coulomb energy = 641.900333372352
# Exchange-Corr. energy = -64.376727237502
# Nuclear repulsion energy = 309.551770871090
#
# Numeric. integr. density = 57.999969761697
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000046 -0.000011 -0.000068
# 2 C -0.067295 -1.560350 0.359907 -0.000322 -0.001004 -0.000413
# 3 C 0.883104 0.206118 2.421694 0.000275 0.003030 -0.000017
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 2(-) wall time: 8823.4 date: Sun Jul 2 01:56:07 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 8821.9
# Time prior to 1st pass: 8821.9
# Resetting Diis
#
#
# Total DFT energy = -729.302476422177
# One electron energy = -1616.254752341467
# Coulomb energy = 641.838436212632
# Exchange-Corr. energy = -64.376862266986
# Nuclear repulsion energy = 309.490701973644
#
# Numeric. integr. density = 57.999968996744
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000055 -0.000052 0.000022
# 2 C -0.067295 -1.560350 0.359907 0.000175 0.000988 0.000512
# 3 C 0.883104 0.186118 2.421694 -0.000284 -0.002961 -0.000055
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 3(+) wall time: 9022.9 date: Sun Jul 2 01:59:26 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 9021.4
# Time prior to 1st pass: 9021.4
# Resetting Diis
#
#
# Total DFT energy = -729.302465150999
# One electron energy = -1616.164770065041
# Coulomb energy = 641.793797849595
# Exchange-Corr. energy = -64.376631888344
# Nuclear repulsion energy = 309.445138952792
#
# Numeric. integr. density = 57.999968933815
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000097 -0.000259 -0.000227
# 2 C -0.067295 -1.560350 0.359907 -0.000257 -0.000458 -0.001379
# 3 C 0.883104 0.196118 2.431694 -0.000511 -0.000003 0.005200
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 3(-) wall time: 9222.3 date: Sun Jul 2 02:02:45 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 9220.8
# Time prior to 1st pass: 9220.8
# Resetting Diis
#
#
# Total DFT energy = -729.302464901214
# One electron energy = -1616.467365281895
# Coulomb energy = 641.944850384646
# Exchange-Corr. energy = -64.376972517004
# Nuclear repulsion energy = 309.597022513039
#
# Numeric. integr. density = 57.999969939777
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000088 0.000197 0.000184
# 2 C -0.067295 -1.560350 0.359907 0.000113 0.000459 0.001481
# 3 C 0.883104 0.196118 2.411694 0.000456 -0.000009 -0.005196
# 4 Cl 0.143203 3.501417 1.754006 0.000000 0.000000 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 1(+) wall time: 9421.9 date: Sun Jul 2 02:06:05 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 9420.4
# Time prior to 1st pass: 9420.4
# Resetting Diis
#
#
# Total DFT energy = -729.302489853413
# One electron energy = -1616.326198109329
# Coulomb energy = 641.874264097788
# Exchange-Corr. energy = -64.377090365264
# Nuclear repulsion energy = 309.526534523392
#
# Numeric. integr. density = 57.999969206470
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000000 -0.000026 -0.000019
# 2 C -0.067295 -1.560350 0.359907 -0.000101 -0.000028 0.000050
# 3 C 0.883104 0.196118 2.421694 -0.000370 0.000176 -0.000054
# 4 Cl 0.153203 3.501417 1.754006 0.000319 -0.000321 0.000084
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 1(-) wall time: 9635.9 date: Sun Jul 2 02:09:39 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 9634.4
# Time prior to 1st pass: 9634.4
# Resetting Diis
#
#
# Total DFT energy = -729.302490201068
# One electron energy = -1616.305288585389
# Coulomb energy = 641.864017760090
# Exchange-Corr. energy = -64.376501404256
# Nuclear repulsion energy = 309.515282028487
#
# Numeric. integr. density = 57.999969635234
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000009 -0.000036 -0.000026
# 2 C -0.067295 -1.560350 0.359907 -0.000055 0.000006 0.000032
# 3 C 0.883104 0.196118 2.421694 0.000388 -0.000143 0.000015
# 4 Cl 0.133203 3.501417 1.754006 -0.000306 0.000314 -0.000082
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 2(+) wall time: 9849.9 date: Sun Jul 2 02:13:13 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 9848.3
# Time prior to 1st pass: 9848.3
# Resetting Diis
#
#
# Total DFT energy = -729.302483107478
# One electron energy = -1615.896431954841
# Coulomb energy = 641.658332307893
# Exchange-Corr. energy = -64.374922464659
# Nuclear repulsion energy = 309.310539004129
#
# Numeric. integr. density = 57.999968996390
#
# Total iterative time = 167.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000010 -0.000022 -0.000005
# 2 C -0.067295 -1.560350 0.359907 -0.000002 -0.000393 0.000109
# 3 C 0.883104 0.196118 2.421694 0.000184 -0.000913 0.000188
# 4 Cl 0.143203 3.511417 1.754006 -0.000304 0.001706 -0.000269
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 2(-) wall time: 10130.6 date: Sun Jul 2 02:17:54 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 10129.0
# Time prior to 1st pass: 10129.0
# Resetting Diis
#
#
# Total DFT energy = -729.302482980041
# One electron energy = -1616.737214196925
# Coulomb energy = 642.081031334224
# Exchange-Corr. energy = -64.378689532659
# Nuclear repulsion energy = 309.732389415319
#
# Numeric. integr. density = 57.999969735080
#
# Total iterative time = 167.7s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000001 -0.000040 -0.000039
# 2 C -0.067295 -1.560350 0.359907 -0.000155 0.000375 -0.000026
# 3 C 0.883104 0.196118 2.421694 -0.000175 0.000979 -0.000235
# 4 Cl 0.143203 3.491417 1.754006 0.000328 -0.001758 0.000280
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 3(+) wall time: 10411.8 date: Sun Jul 2 02:22:35 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 10410.2
# Time prior to 1st pass: 10410.2
# Resetting Diis
#
#
# Total DFT energy = -729.302490176132
# One electron energy = -1616.241139144025
# Coulomb energy = 641.831680063145
# Exchange-Corr. energy = -64.377071711979
# Nuclear repulsion energy = 309.484040616728
#
# Numeric. integr. density = 57.999970835969
#
# Total iterative time = 134.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000002 -0.000030 -0.000039
# 2 C -0.067295 -1.560350 0.359907 -0.000054 -0.000130 0.000102
# 3 C 0.883104 0.196118 2.421694 -0.000034 0.000192 -0.000401
# 4 Cl 0.143203 3.501417 1.764006 0.000090 -0.000277 0.000344
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 3(-) wall time: 10659.4 date: Sun Jul 2 02:26:42 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 10657.8
# Time prior to 1st pass: 10657.8
# Resetting Diis
#
#
# Total DFT energy = -729.302489727517
# One electron energy = -1616.390468424337
# Coulomb energy = 641.906662304182
# Exchange-Corr. energy = -64.376519613747
# Nuclear repulsion energy = 309.557836006386
#
# Numeric. integr. density = 57.999967925765
#
# Total iterative time = 134.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000011 -0.000032 -0.000005
# 2 C -0.067295 -1.560350 0.359907 -0.000102 0.000108 -0.000020
# 3 C 0.883104 0.196118 2.421694 0.000051 -0.000160 0.000364
# 4 Cl 0.143203 3.501417 1.744006 -0.000076 0.000270 -0.000344
# 5 O -2.740377 -1.411540 0.052282 0.000000 0.000000 0.000000
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 1(+) wall time: 10907.0 date: Sun Jul 2 02:30:50 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 10905.2
# Time prior to 1st pass: 10905.3
# Resetting Diis
#
#
# Total DFT energy = -729.302472410671
# One electron energy = -1616.597698526703
# Coulomb energy = 642.010439676384
# Exchange-Corr. energy = -64.378541351010
# Nuclear repulsion energy = 309.663327790657
#
# Numeric. integr. density = 57.999967423491
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000483 -0.000001 -0.000020
# 2 C -0.067295 -1.560350 0.359907 -0.002120 -0.000189 -0.000078
# 3 C 0.883104 0.196118 2.421694 -0.000374 0.000014 -0.000121
# 4 Cl 0.143203 3.501417 1.754006 0.000035 0.000008 0.000010
# 5 O -2.730377 -1.411540 0.052282 0.003728 -0.001088 0.000357
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 1(-) wall time: 11124.0 date: Sun Jul 2 02:34:27 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 11122.2
# Time prior to 1st pass: 11122.2
# Resetting Diis
#
#
# Total DFT energy = -729.302474091656
# One electron energy = -1616.035356320270
# Coulomb energy = 641.728604742428
# Exchange-Corr. energy = -64.375078956998
# Nuclear repulsion energy = 309.379356443184
#
# Numeric. integr. density = 57.999971414879
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000468 -0.000062 -0.000021
# 2 C -0.067295 -1.560350 0.359907 0.001882 0.000171 0.000150
# 3 C 0.883104 0.196118 2.421694 0.000387 0.000015 0.000079
# 4 Cl 0.143203 3.501417 1.754006 -0.000020 -0.000013 -0.000007
# 5 O -2.750377 -1.411540 0.052282 -0.003560 0.001089 -0.000379
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 2(+) wall time: 11341.0 date: Sun Jul 2 02:38:04 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 11339.2
# Time prior to 1st pass: 11339.3
# Resetting Diis
#
#
# Total DFT energy = -729.302463374481
# One electron energy = -1616.414063043834
# Coulomb energy = 641.918792419401
# Exchange-Corr. energy = -64.379078857082
# Nuclear repulsion energy = 309.571886107035
#
# Numeric. integr. density = 57.999970141070
#
# Total iterative time = 168.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000058 -0.000014 -0.000049
# 2 C -0.067295 -1.560350 0.359907 0.000216 -0.000969 0.000112
# 3 C 0.883104 0.196118 2.421694 -0.000212 0.000011 -0.000043
# 4 Cl 0.143203 3.501417 1.754006 -0.000046 0.000009 -0.000018
# 5 O -2.740377 -1.401540 0.052282 -0.001097 0.005718 -0.000424
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 2(-) wall time: 11625.5 date: Sun Jul 2 02:42:49 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 11623.7
# Time prior to 1st pass: 11623.7
# Resetting Diis
#
#
# Total DFT energy = -729.302463762473
# One electron energy = -1616.217892463789
# Coulomb energy = 641.819706172973
# Exchange-Corr. energy = -64.374528572010
# Nuclear repulsion energy = 309.470251100353
#
# Numeric. integr. density = 57.999968794700
#
# Total iterative time = 167.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000051 -0.000050 0.000003
# 2 C -0.067295 -1.560350 0.359907 -0.000369 0.000945 -0.000028
# 3 C 0.883104 0.196118 2.421694 0.000230 0.000020 0.000004
# 4 Cl 0.143203 3.501417 1.754006 0.000060 -0.000014 0.000021
# 5 O -2.740377 -1.421540 0.052282 0.001098 -0.005533 0.000368
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 3(+) wall time: 11909.5 date: Sun Jul 2 02:47:33 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 11907.7
# Time prior to 1st pass: 11907.7
# Resetting Diis
#
#
# Total DFT energy = -729.302488193399
# One electron energy = -1616.314772743848
# Coulomb energy = 641.869562212527
# Exchange-Corr. energy = -64.377028583419
# Nuclear repulsion energy = 309.519750921341
#
# Numeric. integr. density = 57.999968715807
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000287 -0.000083 0.000010
# 2 C -0.067295 -1.560350 0.359907 -0.000198 -0.000028 -0.000607
# 3 C 0.883104 0.196118 2.421694 -0.000323 0.000042 -0.000044
# 4 Cl 0.143203 3.501417 1.754006 0.000003 -0.000003 0.000013
# 5 O -2.740377 -1.411540 0.062282 0.000397 -0.000400 0.000667
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 3(-) wall time: 12126.5 date: Sun Jul 2 02:51:10 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 12124.7
# Time prior to 1st pass: 12124.7
# Resetting Diis
#
#
# Total DFT energy = -729.302488322352
# One electron energy = -1616.316958047634
# Coulomb energy = 641.869005900933
# Exchange-Corr. energy = -64.376585422515
# Nuclear repulsion energy = 309.522049246864
#
# Numeric. integr. density = 57.999970123556
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000295 0.000019 -0.000055
# 2 C -0.067295 -1.560350 0.359907 0.000042 0.000012 0.000691
# 3 C 0.883104 0.196118 2.421694 0.000341 -0.000012 0.000007
# 4 Cl 0.143203 3.501417 1.754006 0.000011 -0.000002 -0.000010
# 5 O -2.740377 -1.411540 0.042282 -0.000338 0.000385 -0.000696
# 6 O 0.398025 -3.081896 -3.939085 0.000000 0.000000 0.000000
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 1(+) wall time: 12343.4 date: Sun Jul 2 02:54:47 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 12341.6
# Time prior to 1st pass: 12341.6
# Resetting Diis
#
#
# Total DFT energy = -729.302461338512
# One electron energy = -1616.291258274246
# Coulomb energy = 641.856933551470
# Exchange-Corr. energy = -64.375138845239
# Nuclear repulsion energy = 309.507002229502
#
# Numeric. integr. density = 57.999969600436
#
# Total iterative time = 167.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.001080 -0.000485 -0.000468
# 2 C -0.067295 -1.560350 0.359907 -0.000073 0.000051 0.000075
# 3 C 0.883104 0.196118 2.421694 0.000007 0.000013 -0.000002
# 4 Cl 0.143203 3.501417 1.754006 0.000011 -0.000006 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000064 0.000038 0.000032
# 6 O 0.408025 -3.081896 -3.939085 0.006037 0.000430 0.000257
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 1(-) wall time: 12628.5 date: Sun Jul 2 02:59:32 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 12626.7
# Time prior to 1st pass: 12626.7
# Resetting Diis
#
#
# Total DFT energy = -729.302460750228
# One electron energy = -1616.340803860263
# Coulomb energy = 641.881613936474
# Exchange-Corr. energy = -64.378475621791
# Nuclear repulsion energy = 309.535204795352
#
# Numeric. integr. density = 57.999969293707
#
# Total iterative time = 167.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.001074 0.000419 0.000420
# 2 C -0.067295 -1.560350 0.359907 -0.000083 -0.000071 0.000007
# 3 C 0.883104 0.196118 2.421694 0.000011 0.000019 -0.000036
# 4 Cl 0.143203 3.501417 1.754006 0.000003 0.000002 0.000003
# 5 O -2.740377 -1.411540 0.052282 -0.000008 -0.000025 -0.000068
# 6 O 0.388025 -3.081896 -3.939085 -0.006228 -0.000443 -0.000174
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 2(+) wall time: 12913.6 date: Sun Jul 2 03:04:17 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 12911.7
# Time prior to 1st pass: 12911.7
# Resetting Diis
#
#
# Total DFT energy = -729.302481343932
# One electron energy = -1616.487558177236
# Coulomb energy = 641.954989858010
# Exchange-Corr. energy = -64.378253199849
# Nuclear repulsion energy = 309.608340175143
#
# Numeric. integr. density = 57.999968726510
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000144 -0.001502 -0.000804
# 2 C -0.067295 -1.560350 0.359907 -0.000108 -0.000062 -0.000071
# 3 C 0.883104 0.196118 2.421694 0.000021 0.000037 -0.000020
# 4 Cl 0.143203 3.501417 1.754006 0.000009 0.000003 -0.000008
# 5 O -2.740377 -1.411540 0.052282 0.000026 0.000025 -0.000013
# 6 O 0.398025 -3.071896 -3.939085 0.000458 0.002010 0.001482
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 2(-) wall time: 13131.8 date: Sun Jul 2 03:07:55 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 13129.8
# Time prior to 1st pass: 13129.9
# Resetting Diis
#
#
# Total DFT energy = -729.302481593464
# One electron energy = -1616.144648528762
# Coulomb energy = 641.783739323142
# Exchange-Corr. energy = -64.375363348485
# Nuclear repulsion energy = 309.433790960641
#
# Numeric. integr. density = 57.999970084816
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000121 0.001415 0.000728
# 2 C -0.067295 -1.560350 0.359907 -0.000047 0.000042 0.000151
# 3 C 0.883104 0.196118 2.421694 -0.000003 -0.000005 -0.000018
# 4 Cl 0.143203 3.501417 1.754006 0.000005 -0.000007 0.000012
# 5 O -2.740377 -1.411540 0.052282 0.000030 -0.000012 -0.000023
# 6 O 0.398025 -3.091896 -3.939085 -0.000407 -0.002003 -0.001376
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 3(+) wall time: 13349.7 date: Sun Jul 2 03:11:33 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 13347.9
# Time prior to 1st pass: 13347.9
# Resetting Diis
#
#
# Total DFT energy = -729.302481009398
# One electron energy = -1616.539861416398
# Coulomb energy = 641.980756353133
# Exchange-Corr. energy = -64.377956095255
# Nuclear repulsion energy = 309.634580149122
#
# Numeric. integr. density = 57.999970189159
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000094 -0.000759 -0.001306
# 2 C -0.067295 -1.560350 0.359907 -0.000237 -0.000369 -0.000324
# 3 C 0.883104 0.196118 2.421694 0.000078 0.000064 -0.000088
# 4 Cl 0.143203 3.501417 1.754006 0.000009 -0.000014 0.000003
# 5 O -2.740377 -1.411540 0.052282 0.000025 -0.000006 0.000010
# 6 O 0.398025 -3.081896 -3.929085 0.000232 0.001426 0.001958
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 3(-) wall time: 13567.9 date: Sun Jul 2 03:15:11 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 13566.0
# Time prior to 1st pass: 13566.0
# Resetting Diis
#
#
# Total DFT energy = -729.302481504716
# One electron energy = -1616.092649245440
# Coulomb energy = 641.758128120702
# Exchange-Corr. energy = -64.375663668607
# Nuclear repulsion energy = 309.407703288629
#
# Numeric. integr. density = 57.999968653552
#
# Total iterative time = 100.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000073 0.000669 0.001241
# 2 C -0.067295 -1.560350 0.359907 0.000081 0.000345 0.000400
# 3 C 0.883104 0.196118 2.421694 -0.000060 -0.000031 0.000049
# 4 Cl 0.143203 3.501417 1.754006 0.000005 0.000009 0.000000
# 5 O -2.740377 -1.411540 0.052282 0.000031 0.000019 -0.000046
# 6 O 0.398025 -3.081896 -3.949085 -0.000185 -0.001411 -0.001868
# 7 H 3.283484 -1.531937 -1.972978 0.000000 0.000000 0.000000
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 1(+) wall time: 13785.8 date: Sun Jul 2 03:18:49 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 13784.0
# Time prior to 1st pass: 13784.0
# Resetting Diis
#
#
# Total DFT energy = -729.302474718328
# One electron energy = -1616.267424233473
# Coulomb energy = 641.845657080985
# Exchange-Corr. energy = -64.374937596134
# Nuclear repulsion energy = 309.494230030295
#
# Numeric. integr. density = 57.999969481207
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.002914 0.000369 -0.000239
# 2 C -0.067295 -1.560350 0.359907 -0.000225 0.000034 0.000017
# 3 C 0.883104 0.196118 2.421694 -0.000000 0.000016 -0.000022
# 4 Cl 0.143203 3.501417 1.754006 0.000009 0.000001 0.000004
# 5 O -2.740377 -1.411540 0.052282 0.000010 -0.000003 0.000015
# 6 O 0.398025 -3.081896 -3.939085 -0.000121 -0.000070 -0.000026
# 7 H 3.293484 -1.531937 -1.972978 0.003221 -0.000371 0.000267
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 1(-) wall time: 14004.1 date: Sun Jul 2 03:22:27 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 14002.3
# Time prior to 1st pass: 14002.3
# Resetting Diis
#
#
# Total DFT energy = -729.302474500108
# One electron energy = -1616.365059305473
# Coulomb energy = 641.893127083527
# Exchange-Corr. energy = -64.378673227041
# Nuclear repulsion energy = 309.548130948878
#
# Numeric. integr. density = 57.999969339355
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.003004 -0.000448 0.000207
# 2 C -0.067295 -1.560350 0.359907 0.000068 -0.000055 0.000065
# 3 C 0.883104 0.196118 2.421694 0.000018 0.000016 -0.000017
# 4 Cl 0.143203 3.501417 1.754006 0.000005 -0.000006 -0.000002
# 5 O -2.740377 -1.411540 0.052282 0.000046 0.000016 -0.000051
# 6 O 0.398025 -3.081896 -3.939085 0.000129 0.000053 0.000098
# 7 H 3.273484 -1.531937 -1.972978 -0.003290 0.000428 -0.000307
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 2(+) wall time: 14222.3 date: Sun Jul 2 03:26:05 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 14220.6
# Time prior to 1st pass: 14220.6
# Resetting Diis
#
#
# Total DFT energy = -729.302488312567
# One electron energy = -1616.321525779063
# Coulomb energy = 641.871371346386
# Exchange-Corr. energy = -64.376859168350
# Nuclear repulsion energy = 309.524525288460
#
# Numeric. integr. density = 57.999969160181
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000497 -0.000612 0.000044
# 2 C -0.067295 -1.560350 0.359907 -0.000125 -0.000012 0.000059
# 3 C 0.883104 0.196118 2.421694 0.000013 0.000018 -0.000021
# 4 Cl 0.143203 3.501417 1.754006 0.000005 -0.000004 -0.000002
# 5 O -2.740377 -1.411540 0.052282 0.000025 0.000021 -0.000022
# 6 O 0.398025 -3.081896 -3.939085 -0.000302 -0.000009 -0.000034
# 7 H 3.283484 -1.521937 -1.972978 -0.000384 0.000641 0.000001
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 2(-) wall time: 14440.7 date: Sun Jul 2 03:29:44 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 14438.9
# Time prior to 1st pass: 14438.9
# Resetting Diis
#
#
# Total DFT energy = -729.302488766513
# One electron energy = -1616.310608930267
# Coulomb energy = 641.867252239579
# Exchange-Corr. energy = -64.376728999096
# Nuclear repulsion energy = 309.517596923270
#
# Numeric. integr. density = 57.999969657292
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000515 0.000554 -0.000092
# 2 C -0.067295 -1.560350 0.359907 -0.000032 -0.000009 0.000023
# 3 C 0.883104 0.196118 2.421694 0.000004 0.000014 -0.000018
# 4 Cl 0.143203 3.501417 1.754006 0.000010 -0.000000 0.000005
# 5 O -2.740377 -1.411540 0.052282 0.000032 -0.000008 -0.000015
# 6 O 0.398025 -3.081896 -3.939085 0.000310 -0.000007 0.000107
# 7 H 3.283484 -1.541937 -1.972978 0.000420 -0.000605 -0.000027
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 3(+) wall time: 14658.9 date: Sun Jul 2 03:33:22 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 14657.1
# Time prior to 1st pass: 14657.2
# Resetting Diis
#
#
# Total DFT energy = -729.302488842986
# One electron energy = -1616.321512420655
# Coulomb energy = 641.871996590173
# Exchange-Corr. energy = -64.376600094291
# Nuclear repulsion energy = 309.523627081788
#
# Numeric. integr. density = 57.999968868035
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000180 0.000038 -0.000555
# 2 C -0.067295 -1.560350 0.359907 0.000177 -0.000071 0.000113
# 3 C 0.883104 0.196118 2.421694 0.000006 0.000013 -0.000011
# 4 Cl 0.143203 3.501417 1.754006 0.000007 -0.000001 0.000001
# 5 O -2.740377 -1.411540 0.052282 0.000098 0.000014 -0.000067
# 6 O 0.398025 -3.081896 -3.939085 -0.000287 -0.000054 -0.000024
# 7 H 3.283484 -1.531937 -1.962978 0.000306 0.000033 0.000578
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 3(-) wall time: 14877.1 date: Sun Jul 2 03:37:00 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 14875.4
# Time prior to 1st pass: 14875.4
# Resetting Diis
#
#
# Total DFT energy = -729.302488599675
# One electron energy = -1616.310653192930
# Coulomb energy = 641.866640991265
# Exchange-Corr. energy = -64.376987719787
# Nuclear repulsion energy = 309.518511321777
#
# Numeric. integr. density = 57.999969975327
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000160 -0.000100 0.000507
# 2 C -0.067295 -1.560350 0.359907 -0.000333 0.000050 -0.000031
# 3 C 0.883104 0.196118 2.421694 0.000011 0.000018 -0.000028
# 4 Cl 0.143203 3.501417 1.754006 0.000008 -0.000003 0.000002
# 5 O -2.740377 -1.411540 0.052282 -0.000041 -0.000001 0.000031
# 6 O 0.398025 -3.081896 -3.939085 0.000296 0.000039 0.000097
# 7 H 3.283484 -1.531937 -1.982978 -0.000269 0.000005 -0.000602
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000000 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 1(+) wall time: 15095.2 date: Sun Jul 2 03:40:38 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 15093.6
# Time prior to 1st pass: 15093.7
# Resetting Diis
#
#
# Total DFT energy = -729.302488715518
# One electron energy = -1616.309685164994
# Coulomb energy = 641.865495360266
# Exchange-Corr. energy = -64.376883521245
# Nuclear repulsion energy = 309.518584610456
#
# Numeric. integr. density = 57.999969363621
#
# Total iterative time = 100.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000642 0.000366 -0.000184
# 2 C -0.067295 -1.560350 0.359907 -0.000060 -0.000147 0.000129
# 3 C 0.883104 0.196118 2.421694 0.000008 0.000013 -0.000024
# 4 Cl 0.143203 3.501417 1.754006 0.000007 0.000003 0.000004
# 5 O -2.740377 -1.411540 0.052282 0.000052 0.000004 -0.000034
# 6 O 0.398025 -3.081896 -3.939085 0.000052 -0.000166 0.000044
# 7 H 3.283484 -1.531937 -1.972978 -0.000027 0.000306 -0.000144
# 8 H 0.960054 0.670105 -2.907269 0.000588 -0.000373 0.000176
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 1(-) wall time: 15313.5 date: Sun Jul 2 03:44:17 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 15312.0
# Time prior to 1st pass: 15312.0
# Resetting Diis
#
#
# Total DFT energy = -729.302488734750
# One electron energy = -1616.322431770436
# Coulomb energy = 641.873116419356
# Exchange-Corr. energy = -64.376703514440
# Nuclear repulsion energy = 309.523530130770
#
# Numeric. integr. density = 57.999969497107
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000639 -0.000436 0.000142
# 2 C -0.067295 -1.560350 0.359907 -0.000096 0.000125 -0.000047
# 3 C 0.883104 0.196118 2.421694 0.000010 0.000018 -0.000015
# 4 Cl 0.143203 3.501417 1.754006 0.000007 -0.000007 -0.000001
# 5 O -2.740377 -1.411540 0.052282 0.000004 0.000009 -0.000003
# 6 O 0.398025 -3.081896 -3.939085 -0.000046 0.000150 0.000028
# 7 H 3.283484 -1.531937 -1.972978 0.000055 -0.000264 0.000116
# 8 H 0.940054 0.670105 -2.907269 -0.000589 0.000387 -0.000178
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 2(+) wall time: 15531.7 date: Sun Jul 2 03:47:55 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 15530.3
# Time prior to 1st pass: 15530.3
# Resetting Diis
#
#
# Total DFT energy = -729.302476870725
# One electron energy = -1616.281306285600
# Coulomb energy = 641.852315166248
# Exchange-Corr. energy = -64.374961984604
# Nuclear repulsion energy = 309.501476233231
#
# Numeric. integr. density = 57.999969565046
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000374 -0.002460 0.000827
# 2 C -0.067295 -1.560350 0.359907 -0.000062 -0.000042 0.000088
# 3 C 0.883104 0.196118 2.421694 0.000001 0.000006 -0.000004
# 4 Cl 0.143203 3.501417 1.754006 0.000010 -0.000005 -0.000022
# 5 O -2.740377 -1.411540 0.052282 0.000020 0.000019 -0.000025
# 6 O 0.398025 -3.081896 -3.939085 -0.000052 -0.000305 -0.000047
# 7 H 3.283484 -1.531937 -1.972978 0.000042 -0.000012 0.000020
# 8 H 0.950054 0.680105 -2.907269 -0.000369 0.002789 -0.000843
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 2(-) wall time: 15750.0 date: Sun Jul 2 03:51:33 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 15748.6
# Time prior to 1st pass: 15748.6
# Resetting Diis
#
#
# Total DFT energy = -729.302476697672
# One electron energy = -1616.351118914165
# Coulomb energy = 641.886437518371
# Exchange-Corr. energy = -64.378646375668
# Nuclear repulsion energy = 309.540851073790
#
# Numeric. integr. density = 57.999969339999
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000397 0.002474 -0.000908
# 2 C -0.067295 -1.560350 0.359907 -0.000094 0.000019 -0.000005
# 3 C 0.883104 0.196118 2.421694 0.000016 0.000026 -0.000034
# 4 Cl 0.143203 3.501417 1.754006 0.000004 0.000001 0.000026
# 5 O -2.740377 -1.411540 0.052282 0.000037 -0.000006 -0.000011
# 6 O 0.398025 -3.081896 -3.939085 0.000059 0.000290 0.000118
# 7 H 3.283484 -1.531937 -1.972978 -0.000012 0.000052 -0.000047
# 8 H 0.950054 0.660105 -2.907269 0.000387 -0.002857 0.000876
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 3(+) wall time: 15968.3 date: Sun Jul 2 03:55:11 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 15967.0
# Time prior to 1st pass: 15967.0
# Resetting Diis
#
#
# Total DFT energy = -729.302486900393
# One electron energy = -1616.343437645014
# Coulomb energy = 641.881094726006
# Exchange-Corr. energy = -64.377200328936
# Nuclear repulsion energy = 309.537056347550
#
# Numeric. integr. density = 57.999969487468
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000158 0.000846 -0.000887
# 2 C -0.067295 -1.560350 0.359907 -0.000146 0.000286 -0.000094
# 3 C 0.883104 0.196118 2.421694 0.000009 0.000041 -0.000013
# 4 Cl 0.143203 3.501417 1.754006 0.000009 -0.000019 0.000005
# 5 O -2.740377 -1.411540 0.052282 0.000018 -0.000016 0.000009
# 6 O 0.398025 -3.081896 -3.939085 0.000009 -0.000319 0.000088
# 7 H 3.283484 -1.531937 -1.972978 0.000014 0.000043 -0.000011
# 8 H 0.950054 0.670105 -2.897269 0.000177 -0.000863 0.000950
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 3(-) wall time: 16186.5 date: Sun Jul 2 03:58:50 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 16185.3
# Time prior to 1st pass: 16185.3
# Resetting Diis
#
#
# Total DFT energy = -729.302486812453
# One electron energy = -1616.288788842959
# Coulomb energy = 641.857569880009
# Exchange-Corr. energy = -64.376391045743
# Nuclear repulsion energy = 309.505123196239
#
# Numeric. integr. density = 57.999969465629
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000147 -0.000905 0.000846
# 2 C -0.067295 -1.560350 0.359907 -0.000011 -0.000305 0.000175
# 3 C 0.883104 0.196118 2.421694 0.000009 -0.000008 -0.000025
# 4 Cl 0.143203 3.501417 1.754006 0.000005 0.000015 -0.000001
# 5 O -2.740377 -1.411540 0.052282 0.000038 0.000029 -0.000045
# 6 O 0.398025 -3.081896 -3.939085 -0.000001 0.000303 -0.000016
# 7 H 3.283484 -1.531937 -1.972978 0.000015 -0.000003 -0.000017
# 8 H 0.950054 0.670105 -2.917269 -0.000174 0.000864 -0.000955
# 9 H 0.286616 -3.485270 1.022652 0.000000 0.000000 0.000000
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 1(+) wall time: 16404.7 date: Sun Jul 2 04:02:28 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 16403.6
# Time prior to 1st pass: 16403.6
# Resetting Diis
#
#
# Total DFT energy = -729.302487908917
# One electron energy = -1616.306252465670
# Coulomb energy = 641.864236010539
# Exchange-Corr. energy = -64.376346527426
# Nuclear repulsion energy = 309.515875073641
#
# Numeric. integr. density = 57.999969532268
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000023 -0.000186 0.000039
# 2 C -0.067295 -1.560350 0.359907 -0.000574 0.000253 -0.000076
# 3 C 0.883104 0.196118 2.421694 0.000034 -0.000044 0.000025
# 4 Cl 0.143203 3.501417 1.754006 0.000013 -0.000034 -0.000008
# 5 O -2.740377 -1.411540 0.052282 -0.000195 0.000386 -0.000130
# 6 O 0.398025 -3.081896 -3.939085 0.000005 0.000001 0.000020
# 7 H 3.283484 -1.531937 -1.972978 0.000022 0.000018 -0.000021
# 8 H 0.950054 0.670105 -2.907269 -0.000003 0.000005 0.000029
# 9 H 0.296616 -3.485270 1.022652 0.000731 -0.000425 0.000131
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 1(-) wall time: 16623.1 date: Sun Jul 2 04:06:06 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 16622.0
# Time prior to 1st pass: 16622.0
# Resetting Diis
#
#
# Total DFT energy = -729.302488257996
# One electron energy = -1616.325908284914
# Coulomb energy = 641.874409105679
# Exchange-Corr. energy = -64.377243031806
# Nuclear repulsion energy = 309.526253953044
#
# Numeric. integr. density = 57.999969281143
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000031 0.000123 -0.000085
# 2 C -0.067295 -1.560350 0.359907 0.000411 -0.000267 0.000155
# 3 C 0.883104 0.196118 2.421694 -0.000017 0.000077 -0.000063
# 4 Cl 0.143203 3.501417 1.754006 0.000002 0.000029 0.000011
# 5 O -2.740377 -1.411540 0.052282 0.000256 -0.000375 0.000095
# 6 O 0.398025 -3.081896 -3.939085 0.000003 -0.000017 0.000052
# 7 H 3.283484 -1.531937 -1.972978 0.000006 0.000022 -0.000007
# 8 H 0.950054 0.670105 -2.907269 0.000006 0.000004 -0.000030
# 9 H 0.276616 -3.485270 1.022652 -0.000689 0.000408 -0.000158
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 2(+) wall time: 16841.4 date: Sun Jul 2 04:09:44 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 16840.4
# Time prior to 1st pass: 16840.4
# Resetting Diis
#
#
# Total DFT energy = -729.302476027091
# One electron energy = -1616.363520248534
# Coulomb energy = 641.891701190396
# Exchange-Corr. energy = -64.378558120242
# Nuclear repulsion energy = 309.547901151289
#
# Numeric. integr. density = 57.999969573001
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000013 -0.000081 0.000017
# 2 C -0.067295 -1.560350 0.359907 0.000308 -0.002742 0.000812
# 3 C 0.883104 0.196118 2.421694 0.000025 -0.000214 0.000025
# 4 Cl 0.143203 3.501417 1.754006 -0.000002 -0.000015 -0.000018
# 5 O -2.740377 -1.411540 0.052282 0.000092 0.000006 -0.000015
# 6 O 0.398025 -3.081896 -3.939085 0.000006 0.000013 0.000028
# 7 H 3.283484 -1.531937 -1.972978 0.000006 0.000022 -0.000011
# 8 H 0.950054 0.670105 -2.907269 -0.000007 0.000006 -0.000000
# 9 H 0.286616 -3.475270 1.022652 -0.000406 0.002964 -0.000840
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 2(-) wall time: 17059.8 date: Sun Jul 2 04:13:23 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 17058.9
# Time prior to 1st pass: 17058.9
# Resetting Diis
#
#
# Total DFT energy = -729.302476264947
# One electron energy = -1616.268937722466
# Coulomb energy = 641.847080587227
# Exchange-Corr. energy = -64.375050885736
# Nuclear repulsion energy = 309.494431756029
#
# Numeric. integr. density = 57.999969270538
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000004 0.000019 -0.000062
# 2 C -0.067295 -1.560350 0.359907 -0.000447 0.002642 -0.000696
# 3 C 0.883104 0.196118 2.421694 -0.000008 0.000243 -0.000065
# 4 Cl 0.143203 3.501417 1.754006 0.000017 0.000007 0.000021
# 5 O -2.740377 -1.411540 0.052282 -0.000036 0.000008 -0.000021
# 6 O 0.398025 -3.081896 -3.939085 0.000002 -0.000029 0.000044
# 7 H 3.283484 -1.531937 -1.972978 0.000022 0.000018 -0.000017
# 8 H 0.950054 0.670105 -2.907269 0.000010 0.000002 -0.000000
# 9 H 0.286616 -3.495270 1.022652 0.000428 -0.002894 0.000780
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 3(+) wall time: 17278.2 date: Sun Jul 2 04:17:01 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 17277.3
# Time prior to 1st pass: 17277.3
# Resetting Diis
#
#
# Total DFT energy = -729.302487549655
# One electron energy = -1616.297458787972
# Coulomb energy = 641.860986204948
# Exchange-Corr. energy = -64.376261093935
# Nuclear repulsion energy = 309.510246127305
#
# Numeric. integr. density = 57.999969172587
#
# Total iterative time = 101.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000015 0.000274 -0.000160
# 2 C -0.067295 -1.560350 0.359907 -0.000205 0.000708 -0.000716
# 3 C 0.883104 0.196118 2.421694 0.000040 -0.000174 0.000040
# 4 Cl 0.143203 3.501417 1.754006 0.000004 -0.000062 -0.000012
# 5 O -2.740377 -1.411540 0.052282 -0.000024 0.000054 -0.000010
# 6 O 0.398025 -3.081896 -3.939085 -0.000001 -0.000021 0.000074
# 7 H 3.283484 -1.531937 -1.972978 0.000016 0.000015 -0.000003
# 8 H 0.950054 0.670105 -2.907269 0.000026 0.000005 -0.000049
# 9 H 0.286616 -3.485270 1.032652 0.000164 -0.000816 0.000814
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 3(-) wall time: 17497.0 date: Sun Jul 2 04:20:40 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 17496.3
# Time prior to 1st pass: 17496.3
# Resetting Diis
#
#
# Total DFT energy = -729.302487366011
# One electron energy = -1616.334738856017
# Coulomb energy = 641.877665765043
# Exchange-Corr. energy = -64.377327805929
# Nuclear repulsion energy = 309.531913530892
#
# Numeric. integr. density = 57.999969730604
#
# Total iterative time = 100.6s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000005 -0.000339 0.000116
# 2 C -0.067295 -1.560350 0.359907 0.000049 -0.000731 0.000792
# 3 C 0.883104 0.196118 2.421694 -0.000023 0.000207 -0.000079
# 4 Cl 0.143203 3.501417 1.754006 0.000010 0.000057 0.000015
# 5 O -2.740377 -1.411540 0.052282 0.000081 -0.000041 -0.000026
# 6 O 0.398025 -3.081896 -3.939085 0.000009 0.000004 -0.000005
# 7 H 3.283484 -1.531937 -1.972978 0.000014 0.000025 -0.000025
# 8 H 0.950054 0.670105 -2.907269 -0.000023 0.000003 0.000049
# 9 H 0.286616 -3.485270 1.012652 -0.000125 0.000808 -0.000835
# 10 H 2.922293 0.091033 2.628728 0.000000 0.000000 0.000000
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 10 xyz: 1(+) wall time: 17715.3 date: Sun Jul 2 04:24:18 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 17714.7
# Time prior to 1st pass: 17714.8
# Resetting Diis
#
#
# Total DFT energy = -729.302474913578
# One electron energy = -1616.265838553619
# Coulomb energy = 641.843206438074
# Exchange-Corr. energy = -64.374811013245
# Nuclear repulsion energy = 309.494968215212
#
# Numeric. integr. density = 57.999969639226
#
# Total iterative time = 168.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000009 -0.000029 -0.000019
# 2 C -0.067295 -1.560350 0.359907 -0.000172 0.000003 0.000052
# 3 C 0.883104 0.196118 2.421694 -0.003173 0.000102 -0.000258
# 4 Cl 0.143203 3.501417 1.754006 0.000013 0.000021 -0.000003
# 5 O -2.740377 -1.411540 0.052282 0.000028 -0.000010 -0.000041
# 6 O 0.398025 -3.081896 -3.939085 0.000009 -0.000010 0.000035
# 7 H 3.283484 -1.531937 -1.972978 0.000023 0.000021 -0.000015
# 8 H 0.950054 0.670105 -2.907269 0.000003 0.000003 -0.000001
# 9 H 0.286616 -3.485270 1.022652 0.000021 -0.000013 -0.000016
# 10 H 2.932293 0.091033 2.628728 0.003372 -0.000110 0.000282
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 10 xyz: 1(-) wall time: 18001.1 date: Sun Jul 2 04:29:04 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 18000.7
# Time prior to 1st pass: 18000.7
# Resetting Diis
#
#
# Total DFT energy = -729.302474276740
# One electron energy = -1616.366610711533
# Coulomb energy = 641.895549336618
# Exchange-Corr. energy = -64.378798812588
# Nuclear repulsion energy = 309.547385910763
#
# Numeric. integr. density = 57.999969169322
#
# Total iterative time = 167.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000000 -0.000034 -0.000027
# 2 C -0.067295 -1.560350 0.359907 0.000014 -0.000024 0.000030
# 3 C 0.883104 0.196118 2.421694 0.003294 -0.000077 0.000233
# 4 Cl 0.143203 3.501417 1.754006 0.000000 -0.000025 0.000006
# 5 O -2.740377 -1.411540 0.052282 0.000029 0.000023 0.000004
# 6 O 0.398025 -3.081896 -3.939085 -0.000002 -0.000007 0.000036
# 7 H 3.283484 -1.531937 -1.972978 0.000007 0.000020 -0.000013
# 8 H 0.950054 0.670105 -2.907269 0.000000 0.000005 0.000001
# 9 H 0.286616 -3.485270 1.022652 0.000019 0.000000 -0.000012
# 10 H 2.912293 0.091033 2.628728 -0.003472 0.000088 -0.000268
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 10 xyz: 2(+) wall time: 18286.6 date: Sun Jul 2 04:33:50 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 18286.2
# Time prior to 1st pass: 18286.2
# Resetting Diis
#
#
# Total DFT energy = -729.302489199775
# One electron energy = -1616.322542561618
# Coulomb energy = 641.872283892053
# Exchange-Corr. energy = -64.376882130780
# Nuclear repulsion energy = 309.524651600570
#
# Numeric. integr. density = 57.999969426622
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000002 -0.000029 -0.000019
# 2 C -0.067295 -1.560350 0.359907 -0.000251 0.000048 0.000061
# 3 C 0.883104 0.196118 2.421694 0.000104 -0.000392 -0.000038
# 4 Cl 0.143203 3.501417 1.754006 0.000269 -0.000183 0.000059
# 5 O -2.740377 -1.411540 0.052282 -0.000008 -0.000011 -0.000067
# 6 O 0.398025 -3.081896 -3.939085 0.000006 -0.000008 0.000036
# 7 H 3.283484 -1.531937 -1.972978 0.000014 0.000020 -0.000018
# 8 H 0.950054 0.670105 -2.907269 0.000002 0.000003 -0.000001
# 9 H 0.286616 -3.485270 1.022652 0.000024 -0.000002 -0.000006
# 10 H 2.922293 0.101033 2.628728 -0.000099 0.000515 0.000015
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 10 xyz: 2(-) wall time: 18505.1 date: Sun Jul 2 04:37:28 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 18504.7
# Time prior to 1st pass: 18504.7
# Resetting Diis
#
#
# Total DFT energy = -729.302488875474
# One electron energy = -1616.309627057577
# Coulomb energy = 641.866358120438
# Exchange-Corr. energy = -64.376705970587
# Nuclear repulsion energy = 309.517486032251
#
# Numeric. integr. density = 57.999969372187
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000007 -0.000034 -0.000026
# 2 C -0.067295 -1.560350 0.359907 0.000095 -0.000070 0.000021
# 3 C 0.883104 0.196118 2.421694 -0.000099 0.000428 -0.000003
# 4 Cl 0.143203 3.501417 1.754006 -0.000253 0.000177 -0.000055
# 5 O -2.740377 -1.411540 0.052282 0.000065 0.000024 0.000031
# 6 O 0.398025 -3.081896 -3.939085 0.000001 -0.000009 0.000035
# 7 H 3.283484 -1.531937 -1.972978 0.000015 0.000020 -0.000010
# 8 H 0.950054 0.670105 -2.907269 0.000001 0.000005 0.000001
# 9 H 0.286616 -3.485270 1.022652 0.000017 -0.000011 -0.000021
# 10 H 2.922293 0.081033 2.628728 0.000112 -0.000543 0.000011
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 10 xyz: 3(+) wall time: 18723.6 date: Sun Jul 2 04:41:07 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 18723.2
# Time prior to 1st pass: 18723.2
# Resetting Diis
#
#
# Total DFT energy = -729.302488933109
# One electron energy = -1616.297653156523
# Coulomb energy = 641.860175443502
# Exchange-Corr. energy = -64.376514981265
# Nuclear repulsion energy = 309.511503761177
#
# Numeric. integr. density = 57.999969723035
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000008 -0.000027 -0.000027
# 2 C -0.067295 -1.560350 0.359907 -0.000305 0.000027 0.000043
# 3 C 0.883104 0.196118 2.421694 -0.000238 -0.000004 -0.000571
# 4 Cl 0.143203 3.501417 1.754006 -0.000051 0.000034 -0.000000
# 5 O -2.740377 -1.411540 0.052282 -0.000012 -0.000030 -0.000053
# 6 O 0.398025 -3.081896 -3.939085 0.000010 -0.000006 0.000042
# 7 H 3.283484 -1.531937 -1.972978 0.000019 0.000017 -0.000019
# 8 H 0.950054 0.670105 -2.907269 0.000002 0.000004 -0.000001
# 9 H 0.286616 -3.485270 1.022652 0.000026 -0.000011 -0.000007
# 10 H 2.922293 0.091033 2.638728 0.000283 -0.000012 0.000535
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 10 xyz: 3(-) wall time: 18942.1 date: Sun Jul 2 04:44:45 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 18941.6
# Time prior to 1st pass: 18941.6
# Resetting Diis
#
#
# Total DFT energy = -729.302489153637
# One electron energy = -1616.334495171963
# Coulomb energy = 641.878452127522
# Exchange-Corr. energy = -64.377072184338
# Nuclear repulsion energy = 309.530626075141
#
# Numeric. integr. density = 57.999969069568
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000000 -0.000037 -0.000019
# 2 C -0.067295 -1.560350 0.359907 0.000150 -0.000048 0.000039
# 3 C 0.883104 0.196118 2.421694 0.000243 0.000036 0.000530
# 4 Cl 0.143203 3.501417 1.754006 0.000066 -0.000039 0.000003
# 5 O -2.740377 -1.411540 0.052282 0.000069 0.000043 0.000017
# 6 O 0.398025 -3.081896 -3.939085 -0.000003 -0.000011 0.000029
# 7 H 3.283484 -1.531937 -1.972978 0.000010 0.000023 -0.000009
# 8 H 0.950054 0.670105 -2.907269 0.000001 0.000004 0.000001
# 9 H 0.286616 -3.485270 1.022652 0.000014 -0.000002 -0.000021
# 10 H 2.922293 0.091033 2.618728 -0.000271 -0.000016 -0.000507
# 11 H -0.028007 -0.216477 4.211077 0.000000 0.000000 0.000000
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 11 xyz: 1(+) wall time: 19160.6 date: Sun Jul 2 04:48:24 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 19160.1
# Time prior to 1st pass: 19160.1
# Resetting Diis
#
#
# Total DFT energy = -729.302486045759
# One electron energy = -1616.325938621214
# Coulomb energy = 641.873897290879
# Exchange-Corr. energy = -64.377551475904
# Nuclear repulsion energy = 309.527106760479
#
# Numeric. integr. density = 57.999969513642
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000017 -0.000041 -0.000023
# 2 C -0.067295 -1.560350 0.359907 -0.000020 0.000016 -0.000076
# 3 C 0.883104 0.196118 2.421694 -0.001079 -0.000272 0.001089
# 4 Cl 0.143203 3.501417 1.754006 0.000044 0.000062 -0.000078
# 5 O -2.740377 -1.411540 0.052282 0.000045 0.000016 -0.000007
# 6 O 0.398025 -3.081896 -3.939085 0.000007 -0.000013 0.000024
# 7 H 3.283484 -1.531937 -1.972978 0.000016 0.000020 -0.000016
# 8 H 0.950054 0.670105 -2.907269 0.000002 0.000002 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000022 0.000001 -0.000007
# 10 H 2.922293 0.091033 2.628728 -0.000120 -0.000070 0.000288
# 11 H -0.018007 -0.216477 4.211077 0.001092 0.000265 -0.001186
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 11 xyz: 1(-) wall time: 19379.1 date: Sun Jul 2 04:52:02 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 19378.6
# Time prior to 1st pass: 19378.6
# Resetting Diis
#
#
# Total DFT energy = -729.302485853088
# One electron energy = -1616.306231659237
# Coulomb energy = 641.864743257903
# Exchange-Corr. energy = -64.376039552596
# Nuclear repulsion energy = 309.515042100842
#
# Numeric. integr. density = 57.999969298886
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000008 -0.000022 -0.000023
# 2 C -0.067295 -1.560350 0.359907 -0.000137 -0.000037 0.000157
# 3 C 0.883104 0.196118 2.421694 0.001102 0.000301 -0.001114
# 4 Cl 0.143203 3.501417 1.754006 -0.000030 -0.000067 0.000081
# 5 O -2.740377 -1.411540 0.052282 0.000011 -0.000003 -0.000029
# 6 O 0.398025 -3.081896 -3.939085 0.000000 -0.000004 0.000047
# 7 H 3.283484 -1.531937 -1.972978 0.000013 0.000020 -0.000012
# 8 H 0.950054 0.670105 -2.907269 0.000001 0.000006 -0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000018 -0.000014 -0.000020
# 10 H 2.922293 0.091033 2.628728 0.000120 0.000043 -0.000260
# 11 H -0.038007 -0.216477 4.211077 -0.001112 -0.000238 0.001176
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 11 xyz: 2(+) wall time: 19597.5 date: Sun Jul 2 04:55:41 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 19597.0
# Time prior to 1st pass: 19597.0
# Resetting Diis
#
#
# Total DFT energy = -729.302488245231
# One electron energy = -1616.329363080272
# Coulomb energy = 641.875746368122
# Exchange-Corr. energy = -64.377191263376
# Nuclear repulsion energy = 309.528319730295
#
# Numeric. integr. density = 57.999969682414
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000034 -0.000048 -0.000021
# 2 C -0.067295 -1.560350 0.359907 0.000033 0.000033 -0.000163
# 3 C 0.883104 0.196118 2.421694 -0.000264 -0.000471 0.000454
# 4 Cl 0.143203 3.501417 1.754006 -0.000045 -0.000232 0.000229
# 5 O -2.740377 -1.411540 0.052282 0.000031 0.000013 -0.000002
# 6 O 0.398025 -3.081896 -3.939085 0.000004 -0.000015 0.000013
# 7 H 3.283484 -1.531937 -1.972978 0.000012 0.000020 -0.000012
# 8 H 0.950054 0.670105 -2.907269 0.000003 0.000006 -0.000004
# 9 H 0.286616 -3.485270 1.022652 0.000023 0.000007 -0.000011
# 10 H 2.922293 0.091033 2.628728 -0.000007 0.000009 -0.000006
# 11 H -0.028007 -0.206477 4.211077 0.000240 0.000668 -0.000472
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 11 xyz: 2(-) wall time: 19816.1 date: Sun Jul 2 04:59:19 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 19815.5
# Time prior to 1st pass: 19815.6
# Resetting Diis
#
#
# Total DFT energy = -729.302488359708
# One electron energy = -1616.302822483005
# Coulomb energy = 641.862901259070
# Exchange-Corr. energy = -64.376397236347
# Nuclear repulsion energy = 309.513830100574
#
# Numeric. integr. density = 57.999969139211
#
# Total iterative time = 100.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000026 -0.000015 -0.000024
# 2 C -0.067295 -1.560350 0.359907 -0.000190 -0.000054 0.000245
# 3 C 0.883104 0.196118 2.421694 0.000284 0.000510 -0.000500
# 4 Cl 0.143203 3.501417 1.754006 0.000059 0.000225 -0.000225
# 5 O -2.740377 -1.411540 0.052282 0.000026 0.000001 -0.000034
# 6 O 0.398025 -3.081896 -3.939085 0.000004 -0.000002 0.000058
# 7 H 3.283484 -1.531937 -1.972978 0.000018 0.000021 -0.000016
# 8 H 0.950054 0.670105 -2.907269 -0.000000 0.000002 0.000004
# 9 H 0.286616 -3.485270 1.022652 0.000017 -0.000020 -0.000016
# 10 H 2.922293 0.091033 2.628728 0.000010 -0.000036 0.000032
# 11 H -0.028007 -0.226477 4.211077 -0.000261 -0.000651 0.000482
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 11 xyz: 3(+) wall time: 20034.6 date: Sun Jul 2 05:02:58 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 20033.9
# Time prior to 1st pass: 20033.9
# Resetting Diis
#
#
# Total DFT energy = -729.302479836132
# One electron energy = -1616.267311208388
# Coulomb energy = 641.845767404452
# Exchange-Corr. energy = -64.375176754664
# Nuclear repulsion energy = 309.494240722468
#
# Numeric. integr. density = 57.999968987392
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000048 -0.000081 -0.000022
# 2 C -0.067295 -1.560350 0.359907 0.000036 0.000033 -0.000191
# 3 C 0.883104 0.196118 2.421694 0.001068 0.000469 -0.002594
# 4 Cl 0.143203 3.501417 1.754006 0.000001 0.000034 -0.000009
# 5 O -2.740377 -1.411540 0.052282 0.000041 -0.000010 0.000015
# 6 O 0.398025 -3.081896 -3.939085 0.000022 -0.000013 0.000018
# 7 H 3.283484 -1.531937 -1.972978 0.000035 0.000020 -0.000002
# 8 H 0.950054 0.670105 -2.907269 0.000006 0.000024 -0.000009
# 9 H 0.286616 -3.485270 1.022652 0.000023 -0.000026 0.000001
# 10 H 2.922293 0.091033 2.628728 0.000007 -0.000035 0.000062
# 11 H -0.028007 -0.216477 4.221077 -0.001171 -0.000459 0.002731
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 11 xyz: 3(-) wall time: 20252.9 date: Sun Jul 2 05:06:36 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 20252.2
# Time prior to 1st pass: 20252.3
# Resetting Diis
#
#
# Total DFT energy = -729.302476714598
# One electron energy = -1616.365102680057
# Coulomb energy = 641.892973278344
# Exchange-Corr. energy = -64.378429488482
# Nuclear repulsion energy = 309.548082175597
#
# Numeric. integr. density = 57.999969729195
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000029 0.000010 -0.000019
# 2 C -0.067295 -1.560350 0.359907 -0.000198 -0.000039 0.000266
# 3 C 0.883104 0.196118 2.421694 -0.001101 -0.000454 0.002608
# 4 Cl 0.143203 3.501417 1.754006 0.000010 -0.000044 0.000007
# 5 O -2.740377 -1.411540 0.052282 0.000032 -0.000001 -0.000050
# 6 O 0.398025 -3.081896 -3.939085 0.000002 -0.000006 0.000054
# 7 H 3.283484 -1.531937 -1.972978 0.000007 0.000020 -0.000017
# 8 H 0.950054 0.670105 -2.907269 0.000002 -0.000001 -0.000003
# 9 H 0.286616 -3.485270 1.022652 0.000017 0.000001 -0.000024
# 10 H 2.922293 0.091033 2.628728 0.000009 0.000007 -0.000042
# 11 H -0.028007 -0.216477 4.201077 0.001190 0.000497 -0.002781
# 12 H -3.193174 0.347694 -0.113694 0.000000 0.000000 0.000000
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 12 xyz: 1(+) wall time: 20471.4 date: Sun Jul 2 05:10:15 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 20470.7
# Time prior to 1st pass: 20470.7
# Resetting Diis
#
#
# Total DFT energy = -729.302486498352
# One electron energy = -1616.347148768223
# Coulomb energy = 641.879528030745
# Exchange-Corr. energy = -64.376871569821
# Nuclear repulsion energy = 309.542005808947
#
# Numeric. integr. density = 57.999968867279
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000001 -0.000021 -0.000025
# 2 C -0.067295 -1.560350 0.359907 -0.000264 0.000445 -0.000023
# 3 C 0.883104 0.196118 2.421694 0.000012 0.000038 -0.000030
# 4 Cl 0.143203 3.501417 1.754006 0.000017 -0.000006 0.000010
# 5 O -2.740377 -1.411540 0.052282 -0.000633 0.000722 -0.000135
# 6 O 0.398025 -3.081896 -3.939085 0.000002 -0.000014 0.000031
# 7 H 3.283484 -1.531937 -1.972978 0.000019 0.000014 -0.000012
# 8 H 0.950054 0.670105 -2.907269 -0.000001 0.000001 0.000008
# 9 H 0.286616 -3.485270 1.022652 -0.000045 -0.000010 -0.000021
# 10 H 2.922293 0.091033 2.628728 0.000007 -0.000012 0.000018
# 11 H -0.028007 -0.216477 4.211077 -0.000009 0.000009 0.000001
# 12 H -3.183174 0.347694 -0.113694 0.000890 -0.001176 0.000190
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 12 xyz: 1(-) wall time: 20689.9 date: Sun Jul 2 05:13:53 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 20689.2
# Time prior to 1st pass: 20689.2
# Resetting Diis
#
#
# Total DFT energy = -729.302486688890
# One electron energy = -1616.285110065973
# Coulomb energy = 641.859227915018
# Exchange-Corr. energy = -64.376730401955
# Nuclear repulsion energy = 309.500125864019
#
# Numeric. integr. density = 57.999969941395
#
# Total iterative time = 100.6s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000008 -0.000042 -0.000021
# 2 C -0.067295 -1.560350 0.359907 0.000104 -0.000463 0.000103
# 3 C 0.883104 0.196118 2.421694 0.000006 -0.000006 -0.000009
# 4 Cl 0.143203 3.501417 1.754006 -0.000003 0.000002 -0.000007
# 5 O -2.740377 -1.411540 0.052282 0.000704 -0.000718 0.000100
# 6 O 0.398025 -3.081896 -3.939085 0.000006 -0.000002 0.000041
# 7 H 3.283484 -1.531937 -1.972978 0.000010 0.000026 -0.000015
# 8 H 0.950054 0.670105 -2.907269 0.000004 0.000007 -0.000008
# 9 H 0.286616 -3.485270 1.022652 0.000084 -0.000003 -0.000008
# 10 H 2.922293 0.091033 2.628728 -0.000005 -0.000015 0.000008
# 11 H -0.028007 -0.216477 4.211077 -0.000008 0.000014 0.000003
# 12 H -3.203174 0.347694 -0.113694 -0.000899 0.001196 -0.000166
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 12 xyz: 2(+) wall time: 20908.4 date: Sun Jul 2 05:17:32 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 20907.7
# Time prior to 1st pass: 20907.7
# Resetting Diis
#
#
# Total DFT energy = -729.302468336389
# One electron energy = -1616.274575952905
# Coulomb energy = 641.848777100422
# Exchange-Corr. energy = -64.374386333198
# Nuclear repulsion energy = 309.497716849293
#
# Numeric. integr. density = 57.999968333971
#
# Total iterative time = 167.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000016 -0.000018 -0.000031
# 2 C -0.067295 -1.560350 0.359907 -0.000060 -0.000049 0.000066
# 3 C 0.883104 0.196118 2.421694 -0.000023 0.000044 -0.000032
# 4 Cl 0.143203 3.501417 1.754006 0.000019 -0.000005 0.000008
# 5 O -2.740377 -1.411540 0.052282 0.001213 -0.004627 0.000411
# 6 O 0.398025 -3.081896 -3.939085 -0.000001 -0.000010 0.000035
# 7 H 3.283484 -1.531937 -1.972978 0.000009 0.000021 -0.000008
# 8 H 0.950054 0.670105 -2.907269 0.000004 0.000001 -0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000024 0.000012 -0.000024
# 10 H 2.922293 0.091033 2.628728 -0.000003 -0.000023 0.000010
# 11 H -0.028007 -0.216477 4.211077 -0.000006 0.000009 0.000002
# 12 H -3.193174 0.357694 -0.113694 -0.001171 0.004645 -0.000413
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 12 xyz: 2(-) wall time: 21193.9 date: Sun Jul 2 05:22:17 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 21193.2
# Time prior to 1st pass: 21193.2
# Resetting Diis
#
#
# Total DFT energy = -729.302467833970
# One electron energy = -1616.357994460770
# Coulomb energy = 641.890042028570
# Exchange-Corr. energy = -64.379232043970
# Nuclear repulsion energy = 309.544716642200
#
# Numeric. integr. density = 57.999970583619
#
# Total iterative time = 167.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000007 -0.000045 -0.000015
# 2 C -0.067295 -1.560350 0.359907 -0.000095 0.000027 0.000017
# 3 C 0.883104 0.196118 2.421694 0.000040 -0.000012 -0.000008
# 4 Cl 0.143203 3.501417 1.754006 -0.000005 0.000001 -0.000005
# 5 O -2.740377 -1.411540 0.052282 -0.001213 0.004809 -0.000468
# 6 O 0.398025 -3.081896 -3.939085 0.000008 -0.000006 0.000037
# 7 H 3.283484 -1.531937 -1.972978 0.000020 0.000019 -0.000020
# 8 H 0.950054 0.670105 -2.907269 -0.000002 0.000007 0.000000
# 9 H 0.286616 -3.485270 1.022652 0.000016 -0.000025 -0.000004
# 10 H 2.922293 0.091033 2.628728 0.000005 -0.000004 0.000016
# 11 H -0.028007 -0.216477 4.211077 -0.000012 0.000014 0.000003
# 12 H -3.193174 0.337694 -0.113694 0.001228 -0.004798 0.000458
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 12 xyz: 3(+) wall time: 21479.4 date: Sun Jul 2 05:27:03 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 21478.7
# Time prior to 1st pass: 21478.7
# Resetting Diis
#
#
# Total DFT energy = -729.302490901738
# One electron energy = -1616.321653574449
# Coulomb energy = 641.870415977157
# Exchange-Corr. energy = -64.376791619310
# Nuclear repulsion energy = 309.525538314864
#
# Numeric. integr. density = 57.999969162823
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000005 -0.000057 -0.000015
# 2 C -0.067295 -1.560350 0.359907 -0.000120 0.000051 0.000015
# 3 C 0.883104 0.196118 2.421694 -0.000002 0.000043 -0.000013
# 4 Cl 0.143203 3.501417 1.754006 0.000019 -0.000005 -0.000002
# 5 O -2.740377 -1.411540 0.052282 -0.000107 0.000358 -0.000105
# 6 O 0.398025 -3.081896 -3.939085 0.000006 -0.000001 0.000024
# 7 H 3.283484 -1.531937 -1.972978 0.000016 0.000025 -0.000018
# 8 H 0.950054 0.670105 -2.907269 0.000005 0.000011 -0.000001
# 9 H 0.286616 -3.485270 1.022652 -0.000007 -0.000003 -0.000015
# 10 H 2.922293 0.091033 2.628728 0.000008 -0.000013 0.000015
# 11 H -0.028007 -0.216477 4.211077 -0.000014 0.000011 -0.000003
# 12 H -3.193174 0.347694 -0.103694 0.000180 -0.000415 0.000128
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 12 xyz: 3(-) wall time: 21698.1 date: Sun Jul 2 05:30:41 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 21697.2
# Time prior to 1st pass: 21697.2
# Resetting Diis
#
#
# Total DFT energy = -729.302491146217
# One electron energy = -1616.310509240848
# Coulomb energy = 641.868312765212
# Exchange-Corr. energy = -64.376812790304
# Nuclear repulsion energy = 309.516518119723
#
# Numeric. integr. density = 57.999969678033
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000014 -0.000007 -0.000031
# 2 C -0.067295 -1.560350 0.359907 -0.000038 -0.000071 0.000068
# 3 C 0.883104 0.196118 2.421694 0.000019 -0.000011 -0.000025
# 4 Cl 0.143203 3.501417 1.754006 -0.000005 0.000001 0.000006
# 5 O -2.740377 -1.411540 0.052282 0.000170 -0.000370 0.000076
# 6 O 0.398025 -3.081896 -3.939085 0.000002 -0.000015 0.000048
# 7 H 3.283484 -1.531937 -1.972978 0.000014 0.000015 -0.000010
# 8 H 0.950054 0.670105 -2.907269 -0.000002 -0.000003 0.000001
# 9 H 0.286616 -3.485270 1.022652 0.000047 -0.000010 -0.000013
# 10 H 2.922293 0.091033 2.628728 -0.000006 -0.000014 0.000010
# 11 H -0.028007 -0.216477 4.211077 -0.000004 0.000012 0.000008
# 12 H -3.193174 0.347694 -0.123694 -0.000184 0.000453 -0.000111
# 13 H -1.422605 -3.073355 -3.882180 0.000000 0.000000 0.000000
#
# atom: 13 xyz: 1(+) wall time: 21916.6 date: Sun Jul 2 05:34:20 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 21915.7
# Time prior to 1st pass: 21915.7
# Resetting Diis
#
#
# Total DFT energy = -729.302465365806
# One electron energy = -1616.366595210288
# Coulomb energy = 641.893893630215
# Exchange-Corr. energy = -64.379369134151
# Nuclear repulsion energy = 309.549605348418
#
# Numeric. integr. density = 57.999969583293
#
# Total iterative time = 168.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000171 -0.000034 -0.000044
# 2 C -0.067295 -1.560350 0.359907 -0.000053 -0.000000 0.000058
# 3 C 0.883104 0.196118 2.421694 -0.000006 0.000017 -0.000014
# 4 Cl 0.143203 3.501417 1.754006 0.000006 -0.000000 0.000002
# 5 O -2.740377 -1.411540 0.052282 0.000018 0.000006 -0.000026
# 6 O 0.398025 -3.081896 -3.939085 -0.005124 -0.000084 0.000076
# 7 H 3.283484 -1.531937 -1.972978 0.000027 -0.000008 -0.000022
# 8 H 0.950054 0.670105 -2.907269 0.000006 0.000016 0.000010
# 9 H 0.286616 -3.485270 1.022652 0.000020 -0.000008 -0.000017
# 10 H 2.922293 0.091033 2.628728 0.000003 -0.000016 0.000011
# 11 H -0.028007 -0.216477 4.211077 -0.000008 0.000013 0.000007
# 12 H -3.193174 0.347694 -0.113694 0.000002 0.000013 0.000015
# 13 H -1.412605 -3.073355 -3.882180 0.005279 0.000085 -0.000055
#
# atom: 13 xyz: 1(-) wall time: 22202.5 date: Sun Jul 2 05:39:06 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 22201.7
# Time prior to 1st pass: 22201.7
# Resetting Diis
#
#
# Total DFT energy = -729.302466241150
# One electron energy = -1616.266022659334
# Coulomb energy = 641.844949325380
# Exchange-Corr. energy = -64.374251911228
# Nuclear repulsion energy = 309.492859004032
#
# Numeric. integr. density = 57.999969317600
#
# Total iterative time = 167.6s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000164 -0.000029 -0.000001
# 2 C -0.067295 -1.560350 0.359907 -0.000104 -0.000021 0.000024
# 3 C 0.883104 0.196118 2.421694 0.000023 0.000015 -0.000025
# 4 Cl 0.143203 3.501417 1.754006 0.000008 -0.000005 0.000001
# 5 O -2.740377 -1.411540 0.052282 0.000037 0.000007 -0.000009
# 6 O 0.398025 -3.081896 -3.939085 0.004938 0.000067 0.000001
# 7 H 3.283484 -1.531937 -1.972978 0.000002 0.000048 -0.000005
# 8 H 0.950054 0.670105 -2.907269 -0.000003 -0.000007 -0.000010
# 9 H 0.286616 -3.485270 1.022652 0.000020 -0.000006 -0.000010
# 10 H 2.922293 0.091033 2.628728 -0.000000 -0.000011 0.000015
# 11 H -0.028007 -0.216477 4.211077 -0.000010 0.000009 -0.000002
# 12 H -3.193174 0.347694 -0.113694 -0.000000 0.000001 0.000009
# 13 H -1.432605 -3.073355 -3.882180 -0.005075 -0.000070 0.000012
#
# atom: 13 xyz: 2(+) wall time: 22488.0 date: Sun Jul 2 05:43:51 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 22487.2
# Time prior to 1st pass: 22487.2
# Resetting Diis
#
#
# Total DFT energy = -729.302489855202
# One electron energy = -1616.327114584489
# Coulomb energy = 641.872821331969
# Exchange-Corr. energy = -64.376617645700
# Nuclear repulsion energy = 309.528421043019
#
# Numeric. integr. density = 57.999970215093
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000351 -0.000071 -0.000064
# 2 C -0.067295 -1.560350 0.359907 -0.000097 0.000006 0.000026
# 3 C 0.883104 0.196118 2.421694 0.000011 0.000019 -0.000016
# 4 Cl 0.143203 3.501417 1.754006 0.000008 -0.000003 0.000003
# 5 O -2.740377 -1.411540 0.052282 0.000036 -0.000005 0.000018
# 6 O 0.398025 -3.081896 -3.939085 0.000300 -0.000279 -0.000167
# 7 H 3.283484 -1.531937 -1.972978 0.000008 -0.000006 -0.000040
# 8 H 0.950054 0.670105 -2.907269 -0.000008 0.000002 0.000001
# 9 H 0.286616 -3.485270 1.022652 0.000023 -0.000008 -0.000010
# 10 H 2.922293 0.091033 2.628728 0.000004 -0.000013 0.000014
# 11 H -0.028007 -0.216477 4.211077 -0.000009 0.000011 0.000003
# 12 H -3.193174 0.347694 -0.113694 0.000003 0.000002 -0.000002
# 13 H -1.422605 -3.063355 -3.882180 0.000073 0.000347 0.000233
#
# atom: 13 xyz: 2(-) wall time: 22706.6 date: Sun Jul 2 05:47:30 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 22705.8
# Time prior to 1st pass: 22705.8
# Resetting Diis
#
#
# Total DFT energy = -729.302490060227
# One electron energy = -1616.305036393561
# Coulomb energy = 641.865888329671
# Exchange-Corr. energy = -64.376984429111
# Nuclear repulsion energy = 309.513642432774
#
# Numeric. integr. density = 57.999968567496
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000341 0.000009 0.000016
# 2 C -0.067295 -1.560350 0.359907 -0.000060 -0.000027 0.000056
# 3 C 0.883104 0.196118 2.421694 0.000007 0.000014 -0.000022
# 4 Cl 0.143203 3.501417 1.754006 0.000006 -0.000001 0.000001
# 5 O -2.740377 -1.411540 0.052282 0.000020 0.000018 -0.000055
# 6 O 0.398025 -3.081896 -3.939085 -0.000266 0.000260 0.000240
# 7 H 3.283484 -1.531937 -1.972978 0.000021 0.000046 0.000012
# 8 H 0.950054 0.670105 -2.907269 0.000011 0.000007 -0.000001
# 9 H 0.286616 -3.485270 1.022652 0.000017 -0.000005 -0.000018
# 10 H 2.922293 0.091033 2.628728 -0.000001 -0.000014 0.000012
# 11 H -0.028007 -0.216477 4.211077 -0.000009 0.000012 0.000002
# 12 H -3.193174 0.347694 -0.113694 -0.000001 0.000012 0.000026
# 13 H -1.422605 -3.083355 -3.882180 -0.000085 -0.000330 -0.000268
#
# atom: 13 xyz: 3(+) wall time: 22925.0 date: Sun Jul 2 05:51:08 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 22924.3
# Time prior to 1st pass: 22924.3
# Resetting Diis
#
#
# Total DFT energy = -729.302490291590
# One electron energy = -1616.332957355412
# Coulomb energy = 641.875412361355
# Exchange-Corr. energy = -64.376654648419
# Nuclear repulsion energy = 309.531709350886
#
# Numeric. integr. density = 57.999970242866
#
# Total iterative time = 100.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 -0.000340 -0.000061 -0.000058
# 2 C -0.067295 -1.560350 0.359907 -0.000141 -0.000013 0.000022
# 3 C 0.883104 0.196118 2.421694 0.000010 0.000008 -0.000017
# 4 Cl 0.143203 3.501417 1.754006 0.000009 0.000004 0.000001
# 5 O -2.740377 -1.411540 0.052282 0.000035 0.000030 0.000005
# 6 O 0.398025 -3.081896 -3.939085 0.000432 -0.000202 -0.000211
# 7 H 3.283484 -1.531937 -1.972978 -0.000003 -0.000021 -0.000052
# 8 H 0.950054 0.670105 -2.907269 0.000009 0.000002 0.000006
# 9 H 0.286616 -3.485270 1.022652 0.000023 -0.000005 -0.000019
# 10 H 2.922293 0.091033 2.628728 0.000005 -0.000011 0.000016
# 11 H -0.028007 -0.216477 4.211077 -0.000008 0.000012 0.000002
# 12 H -3.193174 0.347694 -0.113694 0.000008 -0.000001 0.000020
# 13 H -1.422605 -3.073355 -3.872180 -0.000039 0.000258 0.000285
#
# atom: 13 xyz: 3(-) wall time: 23143.5 date: Sun Jul 2 05:54:47 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 23142.8
# Time prior to 1st pass: 23142.8
# Resetting Diis
#
#
# Total DFT energy = -729.302493120566
# One electron energy = -1616.299217756799
# Coulomb energy = 641.863289152013
# Exchange-Corr. energy = -64.376948940272
# Nuclear repulsion energy = 309.510384424492
#
# Numeric. integr. density = 57.999968936529
#
# Total iterative time = 100.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 1.253708 -1.245105 -2.185767 0.000320 -0.000012 0.000018
# 2 C -0.067295 -1.560350 0.359907 -0.000021 0.000006 0.000051
# 3 C 0.883104 0.196118 2.421694 0.000000 0.000028 -0.000031
# 4 Cl 0.143203 3.501417 1.754006 0.000002 -0.000015 -0.000003
# 5 O -2.740377 -1.411540 0.052282 0.000037 -0.000041 -0.000039
# 6 O 0.398025 -3.081896 -3.939085 -0.000382 0.000186 0.000279
# 7 H 3.283484 -1.531937 -1.972978 0.000044 0.000060 0.000033
# 8 H 0.950054 0.670105 -2.907269 -0.000002 0.000021 -0.000017
# 9 H 0.286616 -3.485270 1.022652 0.000017 -0.000021 -0.000005
# 10 H 2.922293 0.091033 2.628728 0.000010 -0.000017 0.000005
# 11 H -0.028007 -0.216477 4.211077 -0.000016 0.000008 0.000012
# 12 H -3.193174 0.347694 -0.113694 -0.000018 0.000041 0.000009
# 13 H -1.422605 -3.073355 -3.892180 0.000007 -0.000244 -0.000310
#
#
# finite difference hessian delta = 1.0000000000000000E-002
#
# 1 2 3 4 5 6 7 8
# 1 0.6089 -0.0286 0.0298 -0.0882 -0.0077 0.0269 0.0108 0.0051
# 2 -0.0286 0.5427 -0.0417 -0.0055 -0.0886 0.0214 0.0091 0.0020
# 3 0.0298 -0.0417 0.4465 0.0454 0.0263 -0.1480 0.0024 -0.0045
# 4 -0.0882 -0.0055 0.0454 0.4487 -0.0307 0.0127 -0.0816 -0.0249
# 5 -0.0077 -0.0886 0.0263 -0.0307 0.5962 -0.0395 -0.0126 -0.0996
# 6 0.0269 0.0214 -0.1480 0.0127 -0.0395 0.4938 -0.0097 -0.0463
# 7 0.0108 0.0091 0.0024 -0.0816 -0.0126 -0.0097 0.5796 0.0272
# 8 0.0051 0.0020 -0.0045 -0.0249 -0.0996 -0.0463 0.0272 0.2996
# 9 -0.0092 -0.0228 -0.0206 -0.0185 -0.0458 -0.1430 -0.0480 0.0011
# 10 0.0005 0.0005 0.0004 -0.0023 -0.0017 0.0009 -0.0379 0.0160
# 11 -0.0006 0.0009 0.0017 0.0077 -0.0384 0.0067 0.0179 -0.0946
# 12 0.0007 0.0001 -0.0017 0.0024 -0.0119 0.0061 -0.0043 0.0176
# 13 -0.0475 0.0030 0.0001 -0.2001 -0.0180 -0.0114 -0.0381 -0.0000
# 14 -0.0054 0.0018 -0.0026 0.0293 -0.0957 0.0070 -0.0221 -0.0004
# 15 0.0291 -0.0051 0.0032 -0.0120 -0.0020 -0.0649 -0.0332 0.0027
# 16 -0.1077 -0.0452 -0.0444 0.0005 0.0061 0.0034 -0.0002 -0.0003
# 17 -0.0133 -0.1458 -0.0766 -0.0031 -0.0052 -0.0111 0.0012 0.0021
# 18 -0.0084 -0.0714 -0.1273 -0.0159 -0.0357 -0.0362 0.0069 0.0047
# 19 -0.2959 0.0409 -0.0223 -0.0147 0.0045 -0.0024 -0.0009 0.0000
# 20 0.0506 -0.0583 0.0068 -0.0046 -0.0002 0.0018 0.0004 0.0002
# 21 -0.0170 0.0069 -0.0531 0.0255 -0.0060 0.0072 -0.0002 -0.0003
# 22 -0.0640 0.0401 -0.0163 0.0018 -0.0136 0.0088 -0.0001 -0.0003
# 23 0.0386 -0.2467 0.0867 0.0016 -0.0030 0.0046 -0.0008 -0.0010
# 24 -0.0152 0.0875 -0.0866 -0.0068 0.0295 -0.0135 0.0000 0.0024
# 25 0.0027 -0.0154 0.0062 -0.0493 0.0260 -0.0115 0.0026 -0.0060
# 26 -0.0009 -0.0050 0.0039 0.0377 -0.2692 0.0754 0.0017 -0.0228
# 27 -0.0010 0.0306 -0.0138 -0.0127 0.0720 -0.0754 0.0031 -0.0190
# 28 -0.0005 0.0002 0.0004 -0.0093 0.0013 0.0011 -0.3233 0.0089
# 29 0.0002 0.0003 0.0004 -0.0173 0.0059 0.0020 0.0101 -0.0410
# 30 -0.0004 0.0005 -0.0004 -0.0227 0.0038 0.0002 -0.0240 -0.0020
# 31 -0.0013 -0.0009 -0.0000 0.0058 0.0027 -0.0116 -0.1090 -0.0287
# 32 -0.0030 -0.0016 0.0002 0.0111 0.0044 -0.0204 -0.0274 -0.0491
# 33 -0.0038 -0.0046 -0.0002 0.0117 0.0036 -0.0229 0.1085 0.0462
# 34 0.0004 0.0011 -0.0002 -0.0184 0.0454 -0.0063 0.0003 0.0022
# 35 -0.0012 0.0013 -0.0008 0.0018 -0.0038 0.0024 -0.0032 0.0028
# 36 0.0010 -0.0025 0.0008 -0.0041 0.0061 -0.0026 -0.0011 0.0027
# 37 -0.0167 -0.0003 -0.0021 0.0026 0.0010 0.0017 -0.0014 0.0001
# 38 -0.0346 -0.0040 -0.0040 -0.0018 0.0016 -0.0015 0.0002 0.0003
# 39 -0.0330 -0.0025 -0.0038 -0.0060 -0.0010 -0.0014 0.0005 -0.0010
#
# 9 10 11 12 13 14 15 16
# 1 -0.0092 0.0005 -0.0006 0.0007 -0.0475 -0.0054 0.0291 -0.1077
# 2 -0.0228 0.0005 0.0009 0.0001 0.0030 0.0018 -0.0051 -0.0452
# 3 -0.0206 0.0004 0.0017 -0.0017 0.0001 -0.0026 0.0032 -0.0444
# 4 -0.0185 -0.0023 0.0077 0.0024 -0.2001 0.0293 -0.0120 0.0005
# 5 -0.0458 -0.0017 -0.0384 -0.0119 -0.0180 -0.0957 -0.0020 0.0061
# 6 -0.1430 0.0009 0.0067 0.0061 -0.0114 0.0070 -0.0649 0.0034
# 7 -0.0480 -0.0379 0.0179 -0.0043 -0.0381 -0.0221 -0.0332 -0.0002
# 8 0.0011 0.0160 -0.0946 0.0176 -0.0000 -0.0004 0.0027 -0.0003
# 9 0.5198 -0.0035 0.0212 -0.0382 -0.0100 -0.0023 -0.0026 0.0017
# 10 -0.0035 0.0313 -0.0317 0.0083 0.0028 -0.0053 -0.0004 0.0004
# 11 0.0212 -0.0317 0.1732 -0.0274 0.0010 0.0012 -0.0001 -0.0004
# 12 -0.0382 0.0083 -0.0274 0.0344 0.0009 -0.0019 0.0012 -0.0002
# 13 -0.0100 0.0028 0.0010 0.0009 0.3644 -0.1093 0.0368 0.0036
# 14 -0.0023 -0.0053 0.0012 -0.0019 -0.1093 0.5625 -0.0394 0.0032
# 15 -0.0026 -0.0004 -0.0001 0.0012 0.0368 -0.0394 0.0681 0.0050
# 16 0.0017 0.0004 -0.0004 -0.0002 0.0036 0.0032 0.0050 0.6132
# 17 -0.0001 0.0002 0.0005 -0.0010 -0.0002 0.0019 0.0005 0.0434
# 18 -0.0069 0.0002 -0.0012 0.0001 -0.0003 -0.0012 0.0028 0.0212
# 19 -0.0003 0.0002 0.0003 0.0003 -0.0018 -0.0009 0.0033 -0.0125
# 20 -0.0002 -0.0002 -0.0002 -0.0003 -0.0003 0.0014 -0.0004 -0.0306
# 21 0.0008 -0.0001 0.0001 -0.0000 0.0070 0.0007 -0.0049 -0.0292
# 22 -0.0004 -0.0000 0.0005 0.0002 0.0024 -0.0002 -0.0016 0.0049
# 23 0.0015 0.0003 -0.0003 -0.0024 -0.0008 0.0013 -0.0007 -0.0056
# 24 0.0006 0.0002 -0.0017 0.0003 -0.0010 -0.0022 0.0027 0.0005
# 25 0.0044 0.0005 -0.0031 -0.0009 -0.0225 0.0380 -0.0113 0.0001
# 26 0.0045 -0.0009 -0.0011 -0.0019 0.0064 -0.0001 0.0003 0.0002
# 27 0.0060 -0.0003 -0.0059 -0.0014 -0.0052 0.0048 0.0008 -0.0005
# 28 -0.0246 0.0006 0.0023 -0.0004 -0.0001 -0.0016 -0.0023 0.0005
# 29 -0.0017 0.0261 -0.0180 0.0057 -0.0037 -0.0018 -0.0049 0.0003
# 30 -0.0550 -0.0058 0.0036 -0.0002 -0.0040 -0.0037 -0.0035 0.0007
# 31 0.1102 0.0037 0.0065 -0.0079 0.0017 0.0010 0.0011 0.0003
# 32 0.0477 -0.0052 -0.0229 0.0227 0.0003 0.0006 0.0016 -0.0000
# 33 -0.2601 -0.0005 0.0039 -0.0008 0.0005 -0.0005 0.0033 0.0010
# 34 -0.0011 0.0010 -0.0004 0.0008 -0.0669 0.0720 -0.0117 -0.0002
# 35 -0.0012 0.0012 -0.0003 0.0007 0.1213 -0.4718 0.0439 -0.0005
# 36 0.0006 0.0012 -0.0003 -0.0004 -0.0138 0.0364 -0.0090 0.0002
# 37 0.0005 -0.0001 0.0002 0.0000 -0.0010 -0.0000 -0.0008 -0.5031
# 38 0.0003 0.0001 -0.0001 0.0001 0.0008 -0.0012 0.0036 0.0283
# 39 0.0007 0.0004 0.0010 0.0002 -0.0001 0.0036 0.0022 0.0407
#
# 17 18 19 20 21 22 23 24
# 1 -0.0133 -0.0084 -0.2959 0.0506 -0.0170 -0.0640 0.0386 -0.0152
# 2 -0.1458 -0.0714 0.0409 -0.0583 0.0069 0.0401 -0.2467 0.0875
# 3 -0.0766 -0.1273 -0.0223 0.0068 -0.0531 -0.0163 0.0867 -0.0866
# 4 -0.0031 -0.0159 -0.0147 -0.0046 0.0255 0.0018 0.0016 -0.0068
# 5 -0.0052 -0.0357 0.0045 -0.0002 -0.0060 -0.0136 -0.0030 0.0295
# 6 -0.0111 -0.0362 -0.0024 0.0018 0.0072 0.0088 0.0046 -0.0135
# 7 0.0012 0.0069 -0.0009 0.0004 -0.0002 -0.0001 -0.0008 0.0000
# 8 0.0021 0.0047 0.0000 0.0002 -0.0003 -0.0003 -0.0010 0.0024
# 9 -0.0001 -0.0069 -0.0003 -0.0002 0.0008 -0.0004 0.0015 0.0006
# 10 0.0002 0.0002 0.0002 -0.0002 -0.0001 -0.0000 0.0003 0.0002
# 11 0.0005 -0.0012 0.0003 -0.0002 0.0001 0.0005 -0.0003 -0.0017
# 12 -0.0010 0.0001 0.0003 -0.0003 -0.0000 0.0002 -0.0024 0.0003
# 13 -0.0002 -0.0003 -0.0018 -0.0003 0.0070 0.0024 -0.0008 -0.0010
# 14 0.0019 -0.0012 -0.0009 0.0014 0.0007 -0.0002 0.0013 -0.0022
# 15 0.0005 0.0028 0.0033 -0.0004 -0.0049 -0.0016 -0.0007 0.0027
# 16 0.0434 0.0212 -0.0125 -0.0306 -0.0292 0.0049 -0.0056 0.0005
# 17 0.2006 0.1424 -0.0062 -0.0001 -0.0047 -0.0158 -0.0298 -0.0311
# 18 0.1424 0.1913 -0.0062 -0.0070 -0.0060 0.0008 -0.0082 0.0052
# 19 -0.0062 -0.0062 0.3256 -0.0401 0.0287 -0.0041 0.0027 -0.0000
# 20 -0.0001 -0.0070 -0.0401 0.0623 0.0014 0.0285 -0.0032 0.0023
# 21 -0.0047 -0.0060 0.0287 0.0014 0.0590 -0.0130 0.0034 0.0003
# 22 -0.0158 0.0008 -0.0041 0.0285 -0.0130 0.0588 -0.0379 0.0176
# 23 -0.0298 -0.0082 0.0027 -0.0032 0.0034 -0.0379 0.2823 -0.0862
# 24 -0.0311 0.0052 -0.0000 0.0023 0.0003 0.0176 -0.0862 0.0953
# 25 0.0009 -0.0016 0.0008 -0.0002 -0.0007 -0.0005 0.0001 0.0029
# 26 0.0021 -0.0008 -0.0008 0.0002 0.0003 -0.0009 0.0002 0.0000
# 27 -0.0012 0.0039 0.0001 -0.0005 0.0011 0.0025 0.0001 -0.0049
# 28 -0.0001 -0.0001 0.0008 0.0001 -0.0001 0.0001 -0.0001 -0.0001
# 29 0.0000 0.0000 -0.0000 0.0000 -0.0004 0.0000 -0.0001 -0.0001
# 30 0.0002 0.0006 0.0005 -0.0003 -0.0005 0.0000 0.0000 -0.0001
# 31 -0.0004 -0.0011 0.0001 -0.0000 -0.0002 0.0000 -0.0002 0.0000
# 32 -0.0006 -0.0023 -0.0003 -0.0001 0.0002 0.0001 0.0002 -0.0004
# 33 -0.0004 -0.0018 0.0014 -0.0000 0.0007 0.0002 0.0013 -0.0003
# 34 -0.0006 -0.0005 0.0005 -0.0006 0.0002 -0.0003 -0.0003 0.0008
# 35 -0.0002 -0.0001 -0.0006 0.0001 0.0006 0.0003 -0.0003 -0.0000
# 36 0.0007 -0.0012 0.0001 0.0005 -0.0004 0.0004 0.0007 -0.0001
# 37 -0.0075 0.0037 0.0013 -0.0028 -0.0009 0.0005 0.0012 0.0010
# 38 -0.0269 -0.0203 -0.0007 -0.0026 -0.0026 -0.0010 -0.0002 0.0001
# 39 -0.0194 -0.0245 -0.0023 -0.0040 -0.0043 0.0005 -0.0010 0.0011
#
# 25 26 27 28 29 30 31 32
# 1 0.0027 -0.0009 -0.0010 -0.0005 0.0002 -0.0004 -0.0013 -0.0030
# 2 -0.0154 -0.0050 0.0306 0.0002 0.0003 0.0005 -0.0009 -0.0016
# 3 0.0062 0.0039 -0.0138 0.0004 0.0004 -0.0004 -0.0000 0.0002
# 4 -0.0493 0.0377 -0.0127 -0.0093 -0.0173 -0.0227 0.0058 0.0111
# 5 0.0260 -0.2692 0.0720 0.0013 0.0059 0.0038 0.0027 0.0044
# 6 -0.0115 0.0754 -0.0754 0.0011 0.0020 0.0002 -0.0116 -0.0204
# 7 0.0026 0.0017 0.0031 -0.3233 0.0101 -0.0240 -0.1090 -0.0274
# 8 -0.0060 -0.0228 -0.0190 0.0089 -0.0410 -0.0020 -0.0287 -0.0491
# 9 0.0044 0.0045 0.0060 -0.0246 -0.0017 -0.0550 0.1102 0.0477
# 10 0.0005 -0.0009 -0.0003 0.0006 0.0261 -0.0058 0.0037 -0.0052
# 11 -0.0031 -0.0011 -0.0059 0.0023 -0.0180 0.0036 0.0065 -0.0229
# 12 -0.0009 -0.0019 -0.0014 -0.0004 0.0057 -0.0002 -0.0079 0.0227
# 13 -0.0225 0.0064 -0.0052 -0.0001 -0.0037 -0.0040 0.0017 0.0003
# 14 0.0380 -0.0001 0.0048 -0.0016 -0.0018 -0.0037 0.0010 0.0006
# 15 -0.0113 0.0003 0.0008 -0.0023 -0.0049 -0.0035 0.0011 0.0016
# 16 0.0001 0.0002 -0.0005 0.0005 0.0003 0.0007 0.0003 -0.0000
# 17 0.0009 0.0021 -0.0012 -0.0001 0.0000 0.0002 -0.0004 -0.0006
# 18 -0.0016 -0.0008 0.0039 -0.0001 0.0000 0.0006 -0.0011 -0.0023
# 19 0.0008 -0.0008 0.0001 0.0008 -0.0000 0.0005 0.0001 -0.0003
# 20 -0.0002 0.0002 -0.0005 0.0001 0.0000 -0.0003 -0.0000 -0.0001
# 21 -0.0007 0.0003 0.0011 -0.0001 -0.0004 -0.0005 -0.0002 0.0002
# 22 -0.0005 -0.0009 0.0025 0.0001 0.0000 0.0000 0.0000 0.0001
# 23 0.0001 0.0002 0.0001 -0.0001 -0.0001 0.0000 -0.0002 0.0002
# 24 0.0029 0.0000 -0.0049 -0.0001 -0.0001 -0.0001 0.0000 -0.0004
# 25 0.0710 -0.0416 0.0144 0.0001 0.0003 0.0006 0.0002 0.0003
# 26 -0.0416 0.2929 -0.0811 -0.0007 0.0005 -0.0004 0.0008 0.0014
# 27 0.0144 -0.0811 0.0824 -0.0002 0.0008 0.0007 0.0007 0.0003
# 28 0.0001 -0.0007 -0.0002 0.3422 -0.0102 0.0276 -0.0120 -0.0009
# 29 0.0003 0.0005 0.0008 -0.0102 0.0529 0.0002 -0.0057 0.0023
# 30 0.0006 -0.0004 0.0007 0.0276 0.0002 0.0521 0.0274 -0.0019
# 31 0.0002 0.0008 0.0007 -0.0120 -0.0057 0.0274 0.1102 0.0251
# 32 0.0003 0.0014 0.0003 -0.0009 0.0023 -0.0019 0.0251 0.0659
# 33 0.0003 -0.0014 0.0013 -0.0001 -0.0021 0.0052 -0.1180 -0.0477
# 34 -0.0064 -0.0004 -0.0006 0.0006 0.0002 0.0005 -0.0000 -0.0002
# 35 0.0004 0.0018 -0.0010 -0.0004 -0.0009 -0.0003 0.0003 -0.0002
# 36 -0.0027 0.0003 -0.0001 0.0007 0.0001 0.0003 -0.0005 -0.0000
# 37 0.0000 -0.0001 -0.0003 0.0001 -0.0002 -0.0002 0.0001 0.0002
# 38 0.0003 -0.0001 0.0004 0.0002 0.0001 0.0001 -0.0000 -0.0001
# 39 0.0003 0.0008 -0.0007 -0.0002 0.0003 0.0005 0.0004 0.0002
#
# 33 34 35 36 37 38 39
# 1 -0.0038 0.0004 -0.0012 0.0010 -0.0167 -0.0346 -0.0330
# 2 -0.0046 0.0011 0.0013 -0.0025 -0.0003 -0.0040 -0.0025
# 3 -0.0002 -0.0002 -0.0008 0.0008 -0.0021 -0.0040 -0.0038
# 4 0.0117 -0.0184 0.0018 -0.0041 0.0026 -0.0018 -0.0060
# 5 0.0036 0.0454 -0.0038 0.0061 0.0010 0.0016 -0.0010
# 6 -0.0229 -0.0063 0.0024 -0.0026 0.0017 -0.0015 -0.0014
# 7 0.1085 0.0003 -0.0032 -0.0011 -0.0014 0.0002 0.0005
# 8 0.0462 0.0022 0.0028 0.0027 0.0001 0.0003 -0.0010
# 9 -0.2601 -0.0011 -0.0012 0.0006 0.0005 0.0003 0.0007
# 10 -0.0005 0.0010 0.0012 0.0012 -0.0001 0.0001 0.0004
# 11 0.0039 -0.0004 -0.0003 -0.0003 0.0002 -0.0001 0.0010
# 12 -0.0008 0.0008 0.0007 -0.0004 0.0000 0.0001 0.0002
# 13 0.0005 -0.0669 0.1213 -0.0138 -0.0010 0.0008 -0.0001
# 14 -0.0005 0.0720 -0.4718 0.0364 -0.0000 -0.0012 0.0036
# 15 0.0033 -0.0117 0.0439 -0.0090 -0.0008 0.0036 0.0022
# 16 0.0010 -0.0002 -0.0005 0.0002 -0.5031 0.0283 0.0407
# 17 -0.0004 -0.0006 -0.0002 0.0007 -0.0075 -0.0269 -0.0194
# 18 -0.0018 -0.0005 -0.0001 -0.0012 0.0037 -0.0203 -0.0245
# 19 0.0014 0.0005 -0.0006 0.0001 0.0013 -0.0007 -0.0023
# 20 -0.0000 -0.0006 0.0001 0.0005 -0.0028 -0.0026 -0.0040
# 21 0.0007 0.0002 0.0006 -0.0004 -0.0009 -0.0026 -0.0043
# 22 0.0002 -0.0003 0.0003 0.0004 0.0005 -0.0010 0.0005
# 23 0.0013 -0.0003 -0.0003 0.0007 0.0012 -0.0002 -0.0010
# 24 -0.0003 0.0008 -0.0000 -0.0001 0.0010 0.0001 0.0011
# 25 0.0003 -0.0064 0.0004 -0.0027 0.0000 0.0003 0.0003
# 26 -0.0014 -0.0004 0.0018 0.0003 -0.0001 -0.0001 0.0008
# 27 0.0013 -0.0006 -0.0010 -0.0001 -0.0003 0.0004 -0.0007
# 28 -0.0001 0.0006 -0.0004 0.0007 0.0001 0.0002 -0.0002
# 29 -0.0021 0.0002 -0.0009 0.0001 -0.0002 0.0001 0.0003
# 30 0.0052 0.0005 -0.0003 0.0003 -0.0002 0.0001 0.0005
# 31 -0.1180 -0.0000 0.0003 -0.0005 0.0001 -0.0000 0.0004
# 32 -0.0477 -0.0002 -0.0002 -0.0000 0.0002 -0.0001 0.0002
# 33 0.2756 -0.0001 -0.0000 -0.0005 0.0005 0.0000 -0.0005
# 34 -0.0001 0.0894 -0.1193 0.0180 0.0001 0.0002 0.0013
# 35 -0.0000 -0.1193 0.4721 -0.0435 0.0006 -0.0005 -0.0021
# 36 -0.0005 0.0180 -0.0435 0.0120 0.0003 -0.0014 0.0006
# 37 0.0005 0.0001 0.0006 0.0003 0.5177 0.0078 -0.0028
# 38 0.0000 0.0002 -0.0005 -0.0014 0.0078 0.0339 0.0251
# 39 -0.0005 0.0013 -0.0021 0.0006 -0.0028 0.0251 0.0298
#
#
# finite difference derivative dipole; delta = 1.0000000000000000E-002
#
#
#
# X vector of derivative dipole (au) [debye/angstrom]
# d_dipole_x/ = 0.2757 [ 1.3244]
# d_dipole_x/ = 0.0631 [ 0.3029]
# d_dipole_x/ = 0.1402 [ 0.6732]
# d_dipole_x/ = 0.6936 [ 3.3313]
# d_dipole_x/ = -0.0723 [ -0.3473]
# d_dipole_x/ = -0.0232 [ -0.1114]
# d_dipole_x/ = 0.0743 [ 0.3571]
# d_dipole_x/ = -0.1225 [ -0.5885]
# d_dipole_x/ = -0.0252 [ -0.1213]
# d_dipole_x/ = -0.1877 [ -0.9013]
# d_dipole_x/ = 0.0272 [ 0.1308]
# d_dipole_x/ = -0.0298 [ -0.1434]
# d_dipole_x/ = -0.8533 [ -4.0986]
# d_dipole_x/ = 0.0369 [ 0.1772]
# d_dipole_x/ = -0.0301 [ -0.1444]
# d_dipole_x/ = -0.3793 [ -1.8219]
# d_dipole_x/ = -0.1288 [ -0.6189]
# d_dipole_x/ = -0.0981 [ -0.4713]
# d_dipole_x/ = -0.1278 [ -0.6137]
# d_dipole_x/ = 0.0379 [ 0.1822]
# d_dipole_x/ = -0.0268 [ -0.1286]
# d_dipole_x/ = 0.0311 [ 0.1492]
# d_dipole_x/ = 0.0038 [ 0.0184]
# d_dipole_x/ = -0.0136 [ -0.0652]
# d_dipole_x/ = 0.0254 [ 0.1220]
# d_dipole_x/ = 0.0396 [ 0.1900]
# d_dipole_x/ = -0.0097 [ -0.0465]
# d_dipole_x/ = -0.0580 [ -0.2783]
# d_dipole_x/ = 0.0230 [ 0.1103]
# d_dipole_x/ = -0.0072 [ -0.0346]
# d_dipole_x/ = 0.0548 [ 0.2633]
# d_dipole_x/ = -0.0019 [ -0.0090]
# d_dipole_x/ = 0.0468 [ 0.2248]
# d_dipole_x/ = 0.3189 [ 1.5319]
# d_dipole_x/ = 0.0250 [ 0.1199]
# d_dipole_x/ = 0.0312 [ 0.1500]
# d_dipole_x/ = 0.1941 [ 0.9324]
# d_dipole_x/ = 0.0427 [ 0.2052]
# d_dipole_x/ = 0.0370 [ 0.1778]
#
# Y vector of derivative dipole (au) [debye/angstrom]
# d_dipole_y/ = 0.0614 [ 0.2949]
# d_dipole_y/ = 0.5179 [ 2.4876]
# d_dipole_y/ = 0.2552 [ 1.2258]
# d_dipole_y/ = 0.0716 [ 0.3437]
# d_dipole_y/ = 0.1334 [ 0.6408]
# d_dipole_y/ = 0.1185 [ 0.5692]
# d_dipole_y/ = -0.0853 [ -0.4095]
# d_dipole_y/ = 0.7900 [ 3.7948]
# d_dipole_y/ = -0.1160 [ -0.5569]
# d_dipole_y/ = 0.0743 [ 0.3567]
# d_dipole_y/ = -0.5935 [ -2.8506]
# d_dipole_y/ = 0.0255 [ 0.1226]
# d_dipole_y/ = -0.0105 [ -0.0502]
# d_dipole_y/ = -0.3227 [ -1.5499]
# d_dipole_y/ = -0.1339 [ -0.6429]
# d_dipole_y/ = -0.1527 [ -0.7334]
# d_dipole_y/ = -0.6435 [ -3.0908]
# d_dipole_y/ = -0.2348 [ -1.1276]
# d_dipole_y/ = 0.0040 [ 0.0190]
# d_dipole_y/ = 0.0481 [ 0.2312]
# d_dipole_y/ = -0.0092 [ -0.0443]
# d_dipole_y/ = 0.0447 [ 0.2149]
# d_dipole_y/ = -0.1578 [ -0.7581]
# d_dipole_y/ = 0.0382 [ 0.1835]
# d_dipole_y/ = -0.0252 [ -0.1212]
# d_dipole_y/ = -0.0873 [ -0.4194]
# d_dipole_y/ = -0.0253 [ -0.1216]
# d_dipole_y/ = 0.0388 [ 0.1862]
# d_dipole_y/ = -0.0294 [ -0.1411]
# d_dipole_y/ = 0.0075 [ 0.0360]
# d_dipole_y/ = 0.0249 [ 0.1196]
# d_dipole_y/ = -0.0506 [ -0.2432]
# d_dipole_y/ = 0.0002 [ 0.0009]
# d_dipole_y/ = 0.0019 [ 0.0089]
# d_dipole_y/ = 0.1909 [ 0.9169]
# d_dipole_y/ = 0.0640 [ 0.3072]
# d_dipole_y/ = 0.0225 [ 0.1079]
# d_dipole_y/ = 0.2748 [ 1.3200]
# d_dipole_y/ = 0.0294 [ 0.1410]
#
# Z vector of derivative dipole (au) [debye/angstrom]
# d_dipole_z/ = 0.1176 [ 0.5648]
# d_dipole_z/ = 0.2397 [ 1.1513]
# d_dipole_z/ = 0.4699 [ 2.2572]
# d_dipole_z/ = 0.0280 [ 0.1346]
# d_dipole_z/ = 0.0178 [ 0.0857]
# d_dipole_z/ = 0.2909 [ 1.3971]
# d_dipole_z/ = 0.0024 [ 0.0116]
# d_dipole_z/ = -0.0251 [ -0.1207]
# d_dipole_z/ = 0.0361 [ 0.1735]
# d_dipole_z/ = -0.0359 [ -0.1723]
# d_dipole_z/ = -0.0478 [ -0.2297]
# d_dipole_z/ = -0.1943 [ -0.9332]
# d_dipole_z/ = 0.0014 [ 0.0069]
# d_dipole_z/ = -0.0831 [ -0.3989]
# d_dipole_z/ = -0.5794 [ -2.7829]
# d_dipole_z/ = -0.1421 [ -0.6825]
# d_dipole_z/ = -0.1994 [ -0.9577]
# d_dipole_z/ = -0.7828 [ -3.7598]
# d_dipole_z/ = -0.0329 [ -0.1580]
# d_dipole_z/ = -0.0208 [ -0.0999]
# d_dipole_z/ = 0.0312 [ 0.1499]
# d_dipole_z/ = -0.0173 [ -0.0833]
# d_dipole_z/ = 0.0103 [ 0.0496]
# d_dipole_z/ = 0.0137 [ 0.0660]
# d_dipole_z/ = -0.0134 [ -0.0645]
# d_dipole_z/ = 0.0452 [ 0.2171]
# d_dipole_z/ = 0.0098 [ 0.0468]
# d_dipole_z/ = -0.0347 [ -0.1666]
# d_dipole_z/ = -0.0030 [ -0.0145]
# d_dipole_z/ = 0.0899 [ 0.4316]
# d_dipole_z/ = 0.0543 [ 0.2606]
# d_dipole_z/ = 0.0095 [ 0.0456]
# d_dipole_z/ = -0.0339 [ -0.1630]
# d_dipole_z/ = 0.0206 [ 0.0991]
# d_dipole_z/ = 0.0575 [ 0.2760]
# d_dipole_z/ = 0.3057 [ 1.4684]
# d_dipole_z/ = 0.0088 [ 0.0420]
# d_dipole_z/ = -0.0016 [ -0.0078]
# d_dipole_z/ = 0.3635 [ 1.7461]
#
#
# triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C3Cl1H7O2-74691.hess
# derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C3Cl1H7O2-74691.fd_ddipole
#
# Deleting state for dft with suffix hess
# /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C3Cl1H7O2-74691.movecs
#
#
#
# Vibrational analysis via the FX method
#
# See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
#
# Vib: Default input used
#
# Nuclear Hessian passed symmetry test
#
#
#
# ---------------------------- Atom information ----------------------------
# atom # X Y Z mass
# --------------------------------------------------------------------------
# C 1 1.2537083D+00 -1.2451052D+00 -2.1857671D+00 1.2000000D+01
# C 2 -6.7294606D-02 -1.5603498D+00 3.5990691D-01 1.2000000D+01
# C 3 8.8310355D-01 1.9611809D-01 2.4216940D+00 1.2000000D+01
# Cl 4 1.4320345D-01 3.5014171D+00 1.7540061D+00 3.4968850D+01
# O 5 -2.7403771D+00 -1.4115404D+00 5.2281747D-02 1.5994910D+01
# O 6 3.9802474D-01 -3.0818956D+00 -3.9390852D+00 1.5994910D+01
# H 7 3.2834836D+00 -1.5319370D+00 -1.9729779D+00 1.0078250D+00
# H 8 9.5005355D-01 6.7010493D-01 -2.9072688D+00 1.0078250D+00
# H 9 2.8661608D-01 -3.4852700D+00 1.0226522D+00 1.0078250D+00
# H 10 2.9222933D+00 9.1033427D-02 2.6287284D+00 1.0078250D+00
# H 11 -2.8007438D-02 -2.1647652D-01 4.2110774D+00 1.0078250D+00
# H 12 -3.1931742D+00 3.4769368D-01 -1.1369407D-01 1.0078250D+00
# H 13 -1.4226054D+00 -3.0733549D+00 -3.8821797D+00 1.0078250D+00
# --------------------------------------------------------------------------
#
#
#
#
# ----------------------------------------------------
# MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
# ----------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9 10
# ----- ----- ----- ----- -----
# 1 5.07401D+01
# 2 -2.38281D+00 4.52258D+01
# 3 2.48532D+00 -3.47084D+00 3.72118D+01
# 4 -7.35041D+00 -4.56175D-01 3.78396D+00 3.73894D+01
# 5 -6.41493D-01 -7.38466D+00 2.19081D+00 -2.55520D+00 4.96820D+01
# 6 2.23894D+00 1.78747D+00 -1.23362D+01 1.06135D+00 -3.28872D+00 4.11505D+01
# 7 9.01151D-01 7.55072D-01 1.96558D-01 -6.79916D+00 -1.04662D+00 -8.09688D-01 4.83009D+01
# 8 4.21740D-01 1.69706D-01 -3.77306D-01 -2.07228D+00 -8.29815D+00 -3.85441D+00 2.26278D+00 2.49629D+01
# 9 -7.68525D-01 -1.89765D+00 -1.71533D+00 -1.54168D+00 -3.81845D+00 -1.19166D+01 -3.99871D+00 9.13289D-02 4.33143D+01
# 10 2.40253D-02 2.24625D-02 1.94869D-02 -1.11325D-01 -8.18214D-02 4.27831D-02 -1.84895D+00 7.79609D-01 -1.69470D-01 8.94230D-01
# 11 -2.68748D-02 4.21091D-02 8.24574D-02 3.73650D-01 -1.87449D+00 3.28776D-01 8.74590D-01 -4.61890D+00 1.03325D+00 -9.05917D-01
# 12 3.39669D-02 5.39778D-03 -8.27949D-02 1.16155D-01 -5.80764D-01 2.96435D-01 -2.09476D-01 8.60042D-01 -1.86704D+00 2.37436D-01
# 13 -3.43081D+00 2.19472D-01 5.19340D-03 -1.44429D+01 -1.30022D+00 -8.20166D-01 -2.74926D+00 -9.60755D-04 -7.20950D-01 1.16295D-01
# 14 -3.91740D-01 1.30878D-01 -1.86597D-01 2.11160D+00 -6.90490D+00 5.04954D-01 -1.59540D+00 -3.23190D-02 -1.67704D-01 -2.22731D-01
# 15 2.10148D+00 -3.67143D-01 2.33675D-01 -8.65691D-01 -1.45548D-01 -4.68263D+00 -2.39689D+00 1.96125D-01 -1.84087D-01 -1.85740D-02
# 16 -7.77425D+00 -3.26441D+00 -3.20574D+00 3.51410D-02 4.41765D-01 2.47090D-01 -1.51556D-02 -2.02733D-02 1.20339D-01 1.68785D-02
# 17 -9.56813D-01 -1.05272D+01 -5.52850D+00 -2.20660D-01 -3.76505D-01 -8.00182D-01 8.57698D-02 1.53711D-01 -4.72909D-03 1.03663D-02
# 18 -6.03582D-01 -5.15648D+00 -9.19039D+00 -1.14768D+00 -2.57660D+00 -2.61500D+00 4.98083D-01 3.42652D-01 -4.94482D-01 8.57803D-03
# 19 -8.50867D+01 1.17509D+01 -6.42142D+00 -4.21486D+00 1.28792D+00 -6.92673D-01 -2.52632D-01 8.01060D-03 -8.09347D-02 3.46105D-02
# 20 1.45447D+01 -1.67697D+01 1.94300D+00 -1.33592D+00 -5.06349D-02 5.28352D-01 1.26785D-01 4.65919D-02 -4.96561D-02 -3.96591D-02
# 21 -4.89647D+00 1.97782D+00 -1.52758D+01 7.32202D+00 -1.73894D+00 2.07363D+00 -6.76814D-02 -7.50955D-02 2.38035D-01 -1.20098D-02
# 22 -1.84130D+01 1.15344D+01 -4.68200D+00 5.17544D-01 -3.91089D+00 2.53090D+00 -2.72974D-02 -7.23141D-02 -1.21316D-01 -3.34079D-03
# 23 1.10860D+01 -7.09368D+01 2.49419D+01 4.63519D-01 -8.70072D-01 1.33432D+00 -2.21003D-01 -2.81704D-01 4.29502D-01 4.59870D-02
# 24 -4.38237D+00 2.51627D+01 -2.49147D+01 -1.94348D+00 8.49623D+00 -3.87092D+00 1.15268D-03 6.98362D-01 1.75883D-01 2.73822D-02
# 25 7.80284D-01 -4.43926D+00 1.78369D+00 -1.41622D+01 7.48283D+00 -3.31492D+00 7.36642D-01 -1.73550D+00 1.27132D+00 9.20571D-02
# 26 -2.49120D-01 -1.44204D+00 1.12909D+00 1.08547D+01 -7.74146D+01 2.16780D+01 4.80370D-01 -6.56394D+00 1.29690D+00 -1.58263D-01
# 27 -2.95205D-01 8.80499D+00 -3.97990D+00 -3.66209D+00 2.06939D+01 -2.16898D+01 8.95419D-01 -5.46782D+00 1.72347D+00 -4.78878D-02
# 28 -1.32770D-01 7.03293D-02 1.05613D-01 -2.67449D+00 3.79119D-01 3.25248D-01 -9.29761D+01 2.56271D+00 -7.06504D+00 1.07354D-01
# 29 7.14810D-02 7.34487D-02 1.01519D-01 -4.97248D+00 1.69370D+00 5.82123D-01 2.91742D+00 -1.17800D+01 -4.94925D-01 4.39155D+00
# 30 -1.16790D-01 1.48312D-01 -1.13812D-01 -6.54093D+00 1.07885D+00 5.91460D-02 -6.91242D+00 -5.70956D-01 -1.58290D+01 -9.85140D-01
# 31 -3.66826D-01 -2.60375D-01 -9.71464D-03 1.67667D+00 7.65607D-01 -3.34517D+00 -3.13550D+01 -8.24235D+00 3.16811D+01 6.28097D-01
# 32 -8.67123D-01 -4.71920D-01 4.49434D-02 3.19747D+00 1.25520D+00 -5.86450D+00 -7.87959D+00 -1.41112D+01 1.37152D+01 -8.76400D-01
# 33 -1.09501D+00 -1.31530D+00 -5.08392D-02 3.35389D+00 1.04098D+00 -6.57112D+00 3.11870D+01 1.32760D+01 -7.47954D+01 -7.85340D-02
# 34 1.01728D-01 3.11470D-01 -6.03411D-02 -5.29440D+00 1.30550D+01 -1.81448D+00 8.12885D-02 6.40008D-01 -3.08284D-01 1.66083D-01
# 35 -3.40399D-01 3.83274D-01 -2.35370D-01 5.13889D-01 -1.08990D+00 7.02622D-01 -9.10881D-01 8.16510D-01 -3.45853D-01 2.00711D-01
# 36 2.74443D-01 -7.22308D-01 2.27587D-01 -1.17629D+00 1.75318D+00 -7.55285D-01 -3.05932D-01 7.72319D-01 1.73950D-01 2.01002D-01
# 37 -4.81531D+00 -7.81751D-02 -6.06975D-01 7.35636D-01 2.91843D-01 4.89228D-01 -4.12839D-01 2.02405D-02 1.49607D-01 -2.29485D-02
# 38 -9.94040D+00 -1.16160D+00 -1.14057D+00 -5.20338D-01 4.73062D-01 -4.25451D-01 4.89172D-02 7.26874D-02 8.69652D-02 1.64339D-02
# 39 -9.48797D+00 -7.12734D-01 -1.08484D+00 -1.72861D+00 -2.81872D-01 -4.14436D-01 1.40816D-01 -2.95031D-01 1.99930D-01 6.03997D-02
#
#
# 11 12 13 14 15 16 17 18 19 20
# ----- ----- ----- ----- -----
# 11 4.95292D+00
# 12 -7.83424D-01 9.84933D-01
# 13 4.37373D-02 3.65755D-02 2.27822D+01
# 14 4.89330D-02 -8.11687D-02 -6.83292D+00 3.51699D+01
# 15 -3.41422D-03 5.02708D-02 2.29938D+00 -2.46561D+00 4.25844D+00
# 16 -1.50174D-02 -6.62778D-03 2.25033D-01 1.97821D-01 3.09647D-01 3.83400D+01
# 17 2.13552D-02 -4.23587D-02 -1.12067D-02 1.16003D-01 3.39778D-02 2.71562D+00 1.25432D+01
# 18 -4.94758D-02 5.17477D-03 -1.66236D-02 -7.65291D-02 1.75695D-01 1.32611D+00 8.90202D+00 1.19608D+01
# 19 5.60928D-02 5.07072D-02 -4.49624D-01 -2.35252D-01 8.27142D-01 -3.11073D+00 -1.53204D+00 -1.54595D+00 3.23035D+02
# 20 -3.61597D-02 -5.38819D-02 -8.36271D-02 3.55617D-01 -9.22899D-02 -7.62762D+00 -1.53552D-02 -1.75588D+00 -3.97509D+01 6.17905D+01
# 21 1.60952D-02 -9.12541D-04 1.73217D+00 1.86476D-01 -1.21450D+00 -7.26482D+00 -1.16320D+00 -1.50419D+00 2.85027D+01 1.40148D+00
# 22 8.47443D-02 3.95576D-02 6.06775D-01 -5.98718D-02 -3.86688D-01 1.21915D+00 -3.93590D+00 1.97543D-01 -4.06889D+00 2.82630D+01
# 23 -5.42081D-02 -4.08477D-01 -2.10902D-01 3.14268D-01 -1.68604D-01 -1.38634D+00 -7.41475D+00 -2.05403D+00 2.69260D+00 -3.16068D+00
# 24 -2.91797D-01 4.37323D-02 -2.50152D-01 -5.55739D-01 6.64205D-01 1.32774D-01 -7.74472D+00 1.29773D+00 -2.63576D-02 2.25147D+00
# 25 -5.30217D-01 -1.59813D-01 -5.60889D+00 9.46800D+00 -2.80215D+00 2.68794D-02 2.18770D-01 -3.99433D-01 7.92164D-01 -1.56256D-01
# 26 -1.87089D-01 -3.25936D-01 1.60231D+00 -2.01594D-02 6.69677D-02 4.93349D-02 5.18020D-01 -1.94212D-01 -7.92684D-01 1.60936D-01
# 27 -1.00161D+00 -2.32433D-01 -1.30232D+00 1.18883D+00 2.01652D-01 -1.21689D-01 -3.09994D-01 9.83652D-01 9.92132D-02 -5.19892D-01
# 28 3.87274D-01 -7.56699D-02 -1.38228D-02 -4.10174D-01 -5.62825D-01 1.28477D-01 -3.47213D-02 -1.81337D-02 7.94145D-01 6.48682D-02
# 29 -3.02880D+00 9.56299D-01 -9.09426D-01 -4.45766D-01 -1.21778D+00 6.64176D-02 1.10241D-02 1.05186D-02 -5.42413D-03 4.20397D-02
# 30 6.09793D-01 -2.90079D-02 -1.00040D+00 -9.12286D-01 -8.72332D-01 1.67653D-01 6.18424D-02 1.61131D-01 4.81657D-01 -3.31526D-01
# 31 1.08654D+00 -1.33420D+00 4.16399D-01 2.41094D-01 2.69474D-01 8.71031D-02 -1.09444D-01 -2.84682D-01 1.33553D-01 -4.50679D-02
# 32 -3.85157D+00 3.82478D+00 6.54866D-02 1.45978D-01 3.99976D-01 -1.10805D-03 -1.61511D-01 -5.62826D-01 -2.82975D-01 -5.60128D-02
# 33 6.61194D-01 -1.35462D-01 1.17000D-01 -1.12523D-01 8.12283D-01 2.52798D-01 -9.04490D-02 -4.57989D-01 1.35305D+00 -1.37929D-02
# 34 -6.56212D-02 1.39386D-01 -1.66525D+01 1.79381D+01 -2.91494D+00 -4.74333D-02 -1.40636D-01 -1.23669D-01 4.56373D-01 -6.22502D-01
# 35 -4.22779D-02 1.13463D-01 3.02088D+01 -1.17507D+02 1.09368D+01 -1.13605D-01 -5.53079D-02 -3.55069D-02 -5.70335D-01 8.02487D-02
# 36 -4.77054D-02 -6.55713D-02 -3.44657D+00 9.06950D+00 -2.25050D+00 5.05927D-02 1.80965D-01 -2.92301D-01 7.82379D-02 5.03210D-01
# 37 3.70140D-02 6.50409D-03 -2.40115D-01 -9.98371D-03 -2.11341D-01 -1.25303D+02 -1.87765D+00 9.32049D-01 1.26607D+00 -2.76177D+00
# 38 -1.74680D-02 1.78340D-02 2.01198D-01 -2.87354D-01 9.05018D-01 7.05697D+00 -6.71236D+00 -5.06191D+00 -6.73563D-01 -2.61441D+00
# 39 1.60645D-01 3.86545D-02 -2.87773D-02 8.85934D-01 5.54701D-01 1.01366D+01 -4.83212D+00 -6.10484D+00 -2.32336D+00 -3.98518D+00
#
#
# 21 22 23 24 25 26 27 28 29 30
# ----- ----- ----- ----- -----
# 21 5.85812D+01
# 22 -1.29171D+01 5.83928D+01
# 23 3.36355D+00 -3.76035D+01 2.80133D+02
# 24 2.95333D-01 1.74749D+01 -8.55007D+01 9.45175D+01
# 25 -6.93355D-01 -4.49944D-01 5.31319D-02 2.91291D+00 7.04686D+01
# 26 3.18108D-01 -8.66285D-01 1.92369D-01 1.08122D-02 -4.13190D+01 2.90638D+02
# 27 1.10378D+00 2.46855D+00 5.57770D-02 -4.83397D+00 1.43222D+01 -8.04559D+01 8.17913D+01
# 28 -1.20402D-01 1.16430D-01 -5.83976D-02 -5.71416D-02 1.02421D-01 -6.67651D-01 -2.22296D-01 3.39503D+02
# 29 -3.85848D-01 4.46046D-02 -1.02468D-01 -6.19423D-02 3.47278D-01 4.81604D-01 7.44437D-01 -1.01288D+01 5.24868D+01
# 30 -5.22260D-01 2.54731D-02 1.77854D-02 -9.51789D-02 5.80371D-01 -4.19323D-01 6.76714D-01 2.73752D+01 1.93290D-01 5.16752D+01
# 31 -1.94824D-01 2.76187D-02 -1.60474D-01 3.14071D-02 2.26529D-01 7.49691D-01 6.65594D-01 -1.19195D+01 -5.63137D+00 2.71689D+01
# 32 2.09148D-01 1.44666D-01 1.93157D-01 -4.27592D-01 3.03307D-01 1.34499D+00 2.57939D-01 -8.67260D-01 2.24585D+00 -1.87048D+00
# 33 7.12669D-01 2.10657D-01 1.24784D+00 -2.98038D-01 2.71984D-01 -1.35152D+00 1.25802D+00 -6.01483D-02 -2.08596D+00 5.13302D+00
# 34 1.50854D-01 -2.75411D-01 -2.83479D-01 8.17658D-01 -6.38915D+00 -3.73422D-01 -6.35561D-01 5.94711D-01 1.63413D-01 5.25787D-01
# 35 5.62730D-01 2.96162D-01 -3.12873D-01 -1.06366D-02 3.85277D-01 1.81002D+00 -1.02992D+00 -4.35284D-01 -9.09815D-01 -2.90960D-01
# 36 -3.85451D-01 3.71813D-01 7.16632D-01 -8.71828D-02 -2.65894D+00 3.34463D-01 -1.15467D-01 6.90673D-01 9.13436D-02 2.62522D-01
# 37 -8.51125D-01 4.58156D-01 1.14652D+00 9.71468D-01 8.04322D-03 -9.57083D-02 -3.44892D-01 1.30105D-01 -2.34055D-01 -2.28689D-01
# 38 -2.57121D+00 -9.45125D-01 -2.31185D-01 6.56245D-02 3.06239D-01 -1.23737D-01 4.09408D-01 2.34332D-01 6.07437D-02 1.31117D-01
# 39 -4.22691D+00 5.35043D-01 -9.42768D-01 1.11841D+00 2.67044D-01 7.86943D-01 -6.70144D-01 -2.43510D-01 2.98586D-01 5.09019D-01
#
#
# 31 32 33 34 35 36 37 38 39
# ----- ----- ----- ----- -----
# 31 1.09357D+02
# 32 2.48852D+01 6.54272D+01
# 33 -1.17128D+02 -4.73632D+01 2.73487D+02
# 34 -4.45100D-02 -2.22700D-01 -1.01880D-01 8.87240D+01
# 35 2.70602D-01 -2.21305D-01 -1.57470D-02 -1.18362D+02 4.68479D+02
# 36 -4.79783D-01 -2.81500D-02 -5.40908D-01 1.78696D+01 -4.31388D+01 1.18721D+01
# 37 1.33162D-01 1.96097D-01 4.65051D-01 9.45435D-02 5.88287D-01 2.89686D-01 5.13688D+02
# 38 -2.47723D-02 -5.05981D-02 3.59032D-02 1.65886D-01 -5.15814D-01 -1.37718D+00 7.75391D+00 3.35885D+01
# 39 3.89018D-01 2.43407D-01 -4.61754D-01 1.25503D+00 -2.07581D+00 5.57868D-01 -2.80268D+00 2.48823D+01 2.95401D+01
#
#
#
# -------------------------------------------------
# NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
# -------------------------------------------------
# (Frequencies expressed in cm-1)
#
# 1 2 3 4 5 6
#
# Frequency -64.72 -60.62 -23.00 20.57 35.91 43.24
#
# 1 -0.01677 -0.10513 -0.02026 -0.01357 0.05344 0.06055
# 2 -0.05106 -0.05474 -0.03792 0.00557 -0.07157 -0.06883
# 3 -0.09112 0.01745 -0.01431 0.00207 0.08528 0.01479
# 4 0.03633 -0.10903 0.02322 -0.00109 0.03980 -0.03863
# 5 -0.02212 -0.00844 -0.06867 -0.02886 -0.01890 -0.04232
# 6 -0.05828 0.02369 0.00479 0.00437 0.08426 -0.03302
# 7 0.06249 -0.06887 0.05711 -0.04593 0.02456 -0.07932
# 8 0.01122 -0.00936 -0.09858 -0.00538 0.02474 -0.06801
# 9 -0.09471 0.00777 0.01398 0.00393 0.05274 0.00609
# 10 0.00676 -0.00454 0.03857 -0.14256 0.01556 0.01544
# 11 -0.00170 0.00020 -0.08995 -0.02548 0.00810 -0.05216
# 12 -0.09303 -0.01628 0.07355 0.01035 -0.01875 -0.01627
# 13 0.02935 -0.10685 0.01849 -0.00577 0.04159 -0.02468
# 14 -0.05281 0.03359 -0.06126 -0.10232 -0.02611 0.01626
# 15 -0.00756 0.03191 0.05013 0.00801 0.06607 -0.13303
# 16 -0.02692 -0.11173 -0.05340 0.02847 0.05312 0.08262
# 17 -0.09350 -0.07187 -0.01494 -0.01518 -0.10221 -0.04899
# 18 -0.04100 0.03823 -0.02270 0.00305 0.11777 -0.01660
# 19 -0.00902 -0.10770 -0.01713 -0.00626 0.05097 0.04634
# 20 -0.02243 -0.06585 -0.04384 0.05548 -0.07706 -0.11393
# 21 -0.12429 0.02397 -0.05378 -0.00167 0.10151 0.08666
# 22 -0.05378 -0.09085 -0.03055 -0.06243 0.06606 0.12814
# 23 -0.06712 -0.06268 -0.02866 -0.00181 -0.08377 -0.06182
# 24 -0.11938 -0.00870 0.01515 0.00314 0.04678 0.00553
# 25 0.06821 -0.13992 0.03170 0.05146 0.03667 -0.10587
# 26 -0.00979 -0.00890 -0.07826 -0.01937 -0.00499 -0.05101
# 27 -0.03863 0.03879 -0.02720 0.00320 0.12660 -0.02327
# 28 0.06925 -0.07031 0.06043 -0.04256 0.02387 -0.08986
# 29 0.03740 -0.04784 -0.09817 0.05294 0.03610 -0.11155
# 30 -0.14212 0.00204 -0.02229 -0.00088 0.06494 0.08441
# 31 0.10988 -0.07069 0.08800 -0.03077 0.01690 -0.15745
# 32 0.01055 0.02306 -0.12563 -0.03382 0.05786 -0.05264
# 33 -0.07110 0.01495 0.02347 0.00446 0.05631 -0.03049
# 34 0.00738 -0.07675 0.01711 -0.05596 0.03899 0.02185
# 35 -0.05952 0.03926 -0.05860 -0.11473 -0.02875 0.02638
# 36 -0.01891 0.00871 0.08198 0.01157 0.04087 -0.14980
# 37 -0.02606 -0.11210 -0.05249 0.02842 0.05298 0.08093
# 38 -0.11006 -0.04801 -0.00978 -0.06233 -0.10108 -0.01203
# 39 -0.01247 0.01621 0.00491 0.00998 0.12055 -0.07743
#
# 7 8 9 10 11 12
#
# Frequency 102.84 110.98 191.79 263.42 355.45 398.21
#
# 1 -0.07528 -0.01764 0.02569 0.01913 0.01255 -0.00161
# 2 0.08820 -0.00808 -0.03386 -0.09353 -0.03843 -0.02577
# 3 -0.02192 -0.05859 -0.02186 0.04031 -0.06699 -0.00999
# 4 -0.03130 -0.00308 0.02977 -0.06151 0.05238 0.00281
# 5 0.00468 0.04205 0.00460 -0.04177 -0.00023 -0.00428
# 6 -0.01030 -0.04522 -0.01542 0.01567 -0.00966 0.00895
# 7 -0.05099 0.04368 -0.06580 0.02798 -0.08373 -0.00792
# 8 -0.01137 0.01528 0.03520 0.02425 -0.00817 0.00811
# 9 0.00991 -0.03836 0.00717 -0.05823 0.06526 0.01741
# 10 0.06342 -0.02307 0.02787 0.00677 -0.00755 -0.00445
# 11 0.01133 0.02660 0.06925 0.05291 0.01711 -0.00284
# 12 -0.00195 0.09529 0.05478 0.02647 -0.00096 0.00373
# 13 -0.04322 -0.00159 0.02747 -0.06228 0.04835 0.00321
# 14 -0.09110 0.08299 -0.11371 -0.04814 0.04328 0.03323
# 15 0.03762 -0.02465 -0.08222 0.05530 0.09127 0.06996
# 16 0.10820 0.05131 -0.08579 0.06001 0.00063 0.01208
# 17 -0.02529 -0.11993 -0.01598 0.02008 -0.04239 0.02064
# 18 0.00595 0.02227 0.01092 -0.09669 -0.07959 -0.07726
# 19 -0.04631 -0.00686 0.01817 -0.00750 0.01170 -0.00048
# 20 0.29251 0.07408 -0.10536 -0.20292 -0.05768 -0.01927
# 21 -0.02840 -0.05355 -0.04763 0.14690 -0.10096 0.00189
# 22 -0.26589 -0.08996 0.08131 0.16708 0.01890 0.00981
# 23 0.04638 -0.04838 -0.02663 -0.05389 -0.04453 -0.01236
# 24 -0.04991 -0.13780 -0.02986 0.08195 -0.07697 0.01161
# 25 0.04729 -0.02438 0.07874 -0.06540 0.05811 -0.03303
# 26 0.00583 0.03731 0.02774 -0.01628 -0.00030 -0.00233
# 27 -0.05007 -0.04613 0.02865 0.09110 -0.01306 0.03417
# 28 -0.05962 0.05208 -0.07596 0.04064 -0.11263 -0.01229
# 29 -0.06464 0.03507 0.00718 0.03167 -0.00643 0.00797
# 30 0.06484 -0.10962 0.09985 -0.18072 0.32967 0.07449
# 31 -0.10984 0.11100 -0.14565 0.14511 -0.32395 -0.06495
# 32 0.00575 -0.04547 0.02365 0.03666 -0.00952 0.00053
# 33 -0.01649 -0.01788 -0.03593 0.00212 -0.05695 -0.01287
# 34 -0.10714 0.02633 -0.05300 -0.07595 0.07159 0.11397
# 35 -0.11253 0.09109 -0.13901 -0.05404 0.05903 -0.00369
# 36 -0.00695 -0.01294 -0.13304 0.04045 0.20968 -0.64663
# 37 0.10626 0.04974 -0.08264 0.05690 -0.00352 0.02179
# 38 -0.14803 -0.13195 -0.02404 0.09598 0.14153 -0.43946
# 39 -0.06900 -0.04112 0.15501 -0.25186 -0.28736 0.37172
#
# 13 14 15 16 17 18
#
# Frequency 455.93 491.36 600.67 689.62 850.92 888.86
#
# 1 -0.07329 -0.06779 -0.01505 0.03263 0.12813 0.00852
# 2 -0.00876 -0.03791 -0.01630 0.02513 0.01507 -0.02761
# 3 0.02748 0.03400 -0.01898 -0.04985 -0.08221 0.00622
# 4 0.01616 0.01189 -0.00871 -0.01962 0.01219 0.05944
# 5 -0.04637 -0.08820 0.11715 0.03170 -0.09903 -0.04207
# 6 0.06078 0.06488 0.05730 0.00349 0.04117 -0.03486
# 7 0.03552 0.01444 0.01971 0.09353 -0.06041 0.13282
# 8 0.01216 -0.01134 0.14931 -0.11684 0.05387 0.04992
# 9 0.04183 0.03980 0.08329 0.16479 0.02171 -0.02229
# 10 -0.00445 -0.00291 0.01137 -0.01535 0.00899 -0.00867
# 11 0.00952 0.03328 -0.06760 0.04829 -0.00770 -0.00457
# 12 -0.00089 -0.00274 0.00422 -0.02243 0.00454 0.00616
# 13 0.04139 0.03635 -0.01829 -0.05300 -0.08195 -0.11065
# 14 -0.00127 0.02569 -0.02335 -0.02114 0.01031 -0.00213
# 15 -0.04141 -0.08132 -0.04241 -0.01716 0.01472 -0.01481
# 16 -0.01010 0.01126 0.00248 -0.00383 -0.00840 0.00345
# 17 -0.01693 0.01281 -0.02108 -0.02081 -0.00773 0.01627
# 18 0.00226 -0.07320 -0.06776 -0.01898 0.00266 0.02007
# 19 -0.04434 -0.03363 -0.02364 0.01554 0.17640 0.03060
# 20 0.12661 0.12462 -0.06215 -0.06337 0.20640 0.07178
# 21 -0.10103 -0.07767 -0.00720 -0.01096 -0.30458 -0.04314
# 22 -0.23584 -0.26965 0.03722 0.12114 -0.13980 -0.08595
# 23 -0.01191 -0.02824 -0.03225 0.00837 -0.00242 -0.01209
# 24 0.08720 0.14537 -0.07820 -0.11832 -0.01913 0.07686
# 25 -0.01139 -0.03913 0.01574 -0.05221 -0.05910 -0.05361
# 26 -0.03890 -0.07914 0.15094 -0.02940 -0.10136 -0.04313
# 27 0.08657 0.12415 0.13421 -0.15541 0.04677 0.00436
# 28 0.03997 0.01629 0.02414 0.10579 -0.03439 0.08118
# 29 0.03928 0.01965 0.09607 -0.06731 0.14289 -0.00345
# 30 0.01472 0.02578 0.03966 0.06019 -0.17911 0.49087
# 31 0.06742 0.03361 0.08122 0.14332 0.17251 -0.31168
# 32 0.04286 0.04162 0.10823 -0.05826 0.09894 0.09191
# 33 0.06422 0.06272 0.10916 0.20236 0.15184 -0.23921
# 34 0.15950 0.08167 -0.16726 -0.10739 0.07632 -0.06787
# 35 -0.01837 0.08490 -0.05221 -0.03647 0.05204 0.01275
# 36 -0.52879 0.41435 0.07304 -0.04141 -0.00721 -0.00031
# 37 -0.01929 0.01589 0.00219 -0.00346 -0.00689 0.00411
# 38 0.32771 -0.31974 -0.06511 -0.01244 0.16517 0.05087
# 39 -0.46452 0.19391 -0.06222 0.01237 0.13118 0.03705
#
# 19 20 21 22 23 24
#
# Frequency 971.56 1066.19 1081.00 1099.12 1198.84 1225.91
#
# 1 -0.06531 0.07009 -0.00931 -0.02169 0.02524 0.00931
# 2 0.05576 0.12796 -0.01471 0.09144 0.05445 -0.03534
# 3 -0.02445 0.07757 -0.12626 -0.01076 0.00790 0.06564
# 4 -0.01052 -0.07905 -0.10875 0.09998 -0.01197 0.06288
# 5 -0.11964 -0.02869 -0.02739 -0.00012 -0.01075 0.02721
# 6 -0.06032 0.02360 0.06860 0.11915 0.00860 -0.06236
# 7 -0.00358 0.03618 0.03788 -0.01423 0.00046 -0.02440
# 8 0.08785 0.01703 0.00678 -0.04044 -0.01092 0.01931
# 9 0.05321 -0.03086 -0.02349 -0.05369 -0.01834 0.01849
# 10 0.00752 -0.00497 -0.00872 -0.00230 0.00352 -0.00599
# 11 -0.00756 -0.00196 -0.00167 0.00301 -0.00079 -0.00184
# 12 0.00427 0.00485 0.00577 0.00029 0.00006 0.00344
# 13 0.00236 0.03951 0.05670 -0.08117 0.03393 -0.01988
# 14 -0.00114 -0.00449 -0.00767 0.00425 0.01207 0.00739
# 15 -0.00477 0.00251 -0.00002 -0.02238 0.00541 0.00877
# 16 0.00768 -0.04440 0.02680 -0.00305 -0.00918 -0.00729
# 17 -0.00063 -0.10036 0.05096 -0.03037 -0.01678 0.00656
# 18 0.02509 -0.08305 0.05588 -0.01191 0.01385 0.00321
# 19 -0.12855 0.05468 -0.01970 -0.05733 0.03178 0.03681
# 20 -0.24786 0.13714 -0.12661 -0.23317 -0.19192 -0.05555
# 21 0.20627 0.17775 -0.14875 -0.07541 -0.40231 -0.23879
# 22 0.28310 0.04193 0.10607 0.27275 0.09533 -0.08853
# 23 0.08842 0.08858 0.00354 0.13789 0.19493 0.00127
# 24 -0.07283 0.01664 -0.14942 0.00116 0.33692 0.20845
# 25 0.05703 -0.05837 -0.12264 0.27845 -0.37817 0.13194
# 26 -0.18942 -0.06063 -0.00949 0.06630 -0.07082 -0.06495
# 27 -0.31823 -0.08266 0.13620 0.20839 0.02012 -0.37428
# 28 0.00500 0.01505 0.01218 -0.01735 0.00230 -0.02154
# 29 0.28615 -0.18476 -0.37359 -0.15153 0.27382 -0.44198
# 30 0.05786 0.09478 0.07918 -0.05903 0.05981 -0.15352
# 31 0.07038 -0.09718 -0.10724 -0.02994 -0.02431 0.06852
# 32 0.11342 0.24630 0.37458 -0.02067 -0.09312 0.45491
# 33 0.09778 -0.04854 -0.01612 -0.05889 -0.04859 0.15730
# 34 0.21608 0.01592 0.04201 0.20345 -0.39905 -0.05051
# 35 0.05862 -0.01120 -0.01118 0.08396 -0.11304 -0.00396
# 36 0.02866 0.00397 0.01862 -0.00314 -0.02404 -0.00768
# 37 0.00611 -0.04530 0.02846 -0.00559 -0.00868 -0.00760
# 38 -0.12959 0.11609 -0.05645 -0.16923 -0.28222 -0.18736
# 39 -0.07681 0.09687 -0.02657 -0.14264 -0.24005 -0.16553
#
# 25 26 27 28 29 30
#
# Frequency 1270.52 1317.01 1331.34 1390.27 1417.76 1437.85
#
# 1 -0.02918 0.05312 0.02123 0.02889 0.04032 -0.05651
# 2 -0.01899 -0.01521 -0.00552 0.02725 -0.00425 0.03416
# 3 -0.00762 0.05189 0.04832 0.04730 -0.02136 0.09414
# 4 0.06760 -0.09384 -0.02859 0.06348 -0.05209 -0.00995
# 5 0.01854 0.05611 -0.00744 -0.04080 -0.07444 -0.04338
# 6 0.11155 -0.00217 0.08649 -0.05274 0.00471 -0.06110
# 7 -0.02156 0.02094 0.01003 -0.01194 0.00417 0.00541
# 8 -0.06713 -0.06181 0.07319 -0.00317 0.00427 -0.00661
# 9 -0.06200 -0.02104 -0.01171 0.00730 -0.00014 0.01833
# 10 0.00271 0.00394 -0.00098 -0.00107 -0.00032 -0.00000
# 11 -0.00309 -0.00518 0.00566 0.00062 0.00089 -0.00034
# 12 0.00630 0.00309 -0.00403 0.00041 -0.00102 0.00034
# 13 0.00213 -0.00988 0.00417 -0.00270 0.01261 0.00609
# 14 0.02078 -0.02815 -0.00260 0.00226 0.05525 0.01736
# 15 -0.01012 -0.00342 -0.00522 0.00392 -0.00622 0.00383
# 16 0.01074 -0.01977 -0.00499 -0.03793 -0.01832 0.03701
# 17 0.00953 0.01951 0.02029 0.02647 0.01151 -0.00797
# 18 -0.01162 0.00600 -0.00015 0.00891 0.01166 -0.01679
# 19 -0.03637 0.09226 0.05349 0.04803 0.03192 -0.04156
# 20 0.01029 0.05290 -0.00244 0.20183 0.05307 -0.25945
# 21 0.14003 -0.24031 -0.22080 0.18050 0.14883 -0.50472
# 22 -0.01088 -0.06821 -0.01311 0.05167 -0.08138 0.08353
# 23 -0.12090 -0.10178 -0.16445 -0.18870 -0.01805 -0.11649
# 24 -0.26354 -0.12267 -0.34287 -0.49781 0.00885 -0.35311
# 25 -0.07304 0.24642 -0.01264 -0.31065 0.66907 0.14373
# 26 -0.17170 0.09878 -0.18380 0.02272 0.07151 0.07451
# 27 -0.35378 -0.06071 -0.44015 0.33624 0.07160 0.21183
# 28 -0.01719 0.02316 -0.00598 -0.00852 -0.00369 0.01334
# 29 0.31969 0.44764 -0.22645 -0.07812 -0.00646 0.03100
# 30 0.02234 0.10565 0.00610 -0.01785 0.11144 -0.04209
# 31 -0.03515 -0.08168 -0.02398 0.06369 0.07421 -0.03399
# 32 0.37028 0.21102 -0.51151 0.09733 -0.06388 0.07754
# 33 0.02405 -0.01302 -0.15573 0.06624 0.02613 0.01786
# 34 -0.33438 0.38874 0.02198 -0.08529 -0.48570 -0.16450
# 35 -0.07763 0.09127 0.00161 -0.02410 -0.09412 -0.03167
# 36 -0.04968 0.04795 0.00955 0.00257 -0.07320 -0.02612
# 37 0.01004 -0.01607 -0.00257 -0.03467 -0.01616 0.03678
# 38 0.11239 -0.23675 -0.10844 -0.31778 -0.14875 0.27297
# 39 0.09681 -0.20425 -0.09451 -0.31854 -0.14441 0.27196
#
# 31 32 33 34 35 36
#
# Frequency 1479.26 1512.00 3009.23 3040.36 3076.20 3109.86
#
# 1 -0.00792 -0.05863 -0.00690 0.01550 -0.07573 -0.01434
# 2 0.00180 -0.05625 -0.06448 0.00590 0.03045 0.00296
# 3 0.00978 0.01094 0.02712 -0.00203 -0.01498 -0.00151
# 4 -0.00147 -0.00832 -0.00115 -0.01230 -0.00321 -0.00216
# 5 0.01825 -0.00434 0.01076 0.07175 0.01165 0.01090
# 6 -0.00452 0.00373 -0.00373 -0.02477 -0.00464 -0.00312
# 7 -0.03955 -0.00121 -0.00057 0.00113 0.00655 -0.04073
# 8 -0.00612 -0.00051 -0.00116 0.00042 -0.00207 0.01060
# 9 -0.07519 0.00019 0.00507 0.00704 0.01088 -0.04739
# 10 -0.00080 -0.00001 0.00003 0.00006 0.00001 0.00006
# 11 0.00279 0.00008 -0.00004 -0.00040 -0.00008 0.00014
# 12 -0.00138 -0.00011 -0.00018 0.00001 0.00005 0.00008
# 13 0.00012 0.00391 -0.00033 -0.00149 0.00036 0.00025
# 14 -0.00695 0.00485 -0.00015 -0.00138 -0.00050 -0.00061
# 15 0.00203 -0.00161 -0.00005 0.00008 0.00011 0.00020
# 16 0.00643 -0.00194 -0.00045 -0.00017 0.00115 0.00046
# 17 -0.00251 -0.00696 -0.00134 -0.00007 -0.00091 -0.00028
# 18 -0.00320 -0.00224 -0.00172 0.00038 -0.00045 -0.00020
# 19 -0.01144 0.07703 0.24158 -0.19737 0.87194 0.17139
# 20 -0.04597 0.63397 -0.04860 0.03074 -0.13010 -0.02517
# 21 -0.06728 -0.19092 0.03394 -0.02497 0.08527 0.01705
# 22 -0.00314 0.66393 -0.15069 0.01964 0.02782 0.00022
# 23 -0.00359 0.10468 0.84340 -0.09440 -0.23206 -0.00908
# 24 -0.00609 0.06540 -0.33208 0.04114 0.09648 0.00521
# 25 -0.05234 0.06877 0.02635 0.15218 0.02356 0.02011
# 26 0.01661 -0.00341 -0.13714 -0.86336 -0.13107 -0.12532
# 27 -0.00106 -0.03195 0.04421 0.29372 0.04778 0.03947
# 28 -0.10191 -0.00314 -0.02520 -0.05390 -0.14128 0.74749
# 29 -0.09346 0.00441 0.00071 0.00316 0.00506 -0.02562
# 30 0.65154 0.01373 -0.00056 -0.00004 -0.00918 0.06276
# 31 0.60336 0.01557 0.02815 0.04464 0.06434 -0.26808
# 32 -0.04755 0.00496 0.01266 0.01663 0.02514 -0.10871
# 33 0.26184 0.00928 -0.04594 -0.07776 -0.11280 0.49507
# 34 0.06925 -0.04401 -0.00229 0.00324 0.00180 0.00177
# 35 0.01280 -0.00844 0.00482 0.01520 0.00377 0.00440
# 36 0.00416 0.00416 0.00131 -0.00259 -0.00177 0.00055
# 37 0.00613 -0.00245 -0.00757 0.00351 -0.01233 -0.00402
# 38 0.04361 0.01807 0.00041 -0.00010 0.00679 0.00183
# 39 0.04823 0.01914 -0.00476 -0.00221 0.00371 -0.00150
#
# 37 38 39
#
# Frequency 3153.00 3768.09 3794.65
#
# 1 -0.00109 0.00003 0.00232
# 2 -0.00119 0.00024 -0.00040
# 3 0.00061 -0.00015 -0.00006
# 4 0.00070 0.00041 -0.00046
# 5 0.00339 -0.00251 0.00004
# 6 -0.00187 0.00077 -0.00028
# 7 0.07623 -0.00028 0.00028
# 8 0.01026 0.00031 -0.00005
# 9 -0.05002 -0.00013 0.00001
# 10 -0.00022 0.00006 0.00000
# 11 0.00007 -0.00000 -0.00001
# 12 0.00008 0.00003 -0.00000
# 13 -0.00055 0.01670 -0.00097
# 14 -0.00016 -0.05728 0.00384
# 15 0.00010 0.00556 -0.00024
# 16 0.00003 0.00401 0.05990
# 17 -0.00003 0.00008 0.00121
# 18 0.00003 0.00003 -0.00024
# 19 0.01719 -0.00362 -0.01284
# 20 -0.00250 0.00074 0.00308
# 21 0.00339 0.00092 -0.00287
# 22 -0.00281 0.00100 -0.00003
# 23 0.01787 -0.00221 -0.00459
# 24 -0.00628 0.00004 -0.00131
# 25 0.00653 -0.00225 0.00017
# 26 -0.04351 0.01260 -0.00049
# 27 0.01483 -0.00525 0.00092
# 28 -0.57054 -0.00239 -0.00076
# 29 0.01975 -0.00181 0.00066
# 30 -0.06204 -0.00073 0.00052
# 31 -0.33392 0.00067 0.00007
# 32 -0.14018 -0.00038 -0.00023
# 33 0.65424 -0.00003 -0.00147
# 34 -0.00042 -0.25956 0.01701
# 35 -0.00055 0.92471 -0.06261
# 36 -0.00182 -0.08927 0.00547
# 37 -0.00058 -0.06505 -0.96451
# 38 -0.00026 -0.00162 -0.01101
# 39 -0.00129 -0.00427 0.00962
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 -64.722 || -0.047 -0.048 0.107
# 2 -60.621 || -0.059 -0.029 -0.076
# 3 -23.001 || 0.073 -0.043 -0.014
# 4 20.572 || -0.003 0.004 0.018
# 5 35.913 || 0.009 0.079 0.028
# 6 43.240 || -0.066 -0.061 0.053
# 7 102.838 || -0.378 -0.119 -0.321
# 8 110.979 || -0.037 -0.022 0.376
# 9 191.794 || -0.118 -0.032 0.186
# 10 263.418 || 0.106 0.097 0.288
# 11 355.455 || 0.025 0.076 -0.227
# 12 398.207 || 0.017 -0.849 -0.248
# 13 455.933 || -0.015 -0.266 1.342
# 14 491.365 || 0.050 -0.358 1.548
# 15 600.675 || -0.295 0.726 0.451
# 16 689.618 || 0.158 -0.535 0.071
# 17 850.922 || 0.681 0.510 -0.005
# 18 888.855 || 0.389 0.121 0.088
# 19 971.560 || 0.242 0.127 -0.247
# 20 1066.192 || -0.127 1.039 1.004
# 21 1081.001 || -0.779 -0.569 -0.510
# 22 1099.120 || 1.013 -0.029 0.162
# 23 1198.842 || 0.887 0.419 0.464
# 24 1225.905 || 0.175 -0.213 -0.409
# 25 1270.523 || -0.284 -0.125 0.156
# 26 1317.006 || 0.426 -0.534 -0.143
# 27 1331.338 || 0.169 -0.499 0.053
# 28 1390.274 || 0.076 -0.391 -0.526
# 29 1417.756 || -0.896 -0.612 -0.462
# 30 1437.855 || -0.113 0.334 0.481
# 31 1479.257 || 0.324 0.238 0.525
# 32 1512.002 || 0.023 0.118 -0.165
# 33 3009.227 || -0.192 -0.818 -0.023
# 34 3040.364 || -0.049 0.444 -0.151
# 35 3076.203 || -0.691 0.239 -0.130
# 36 3109.856 || -0.354 0.286 -0.323
# 37 3152.996 || 0.232 -0.084 -0.160
# 38 3768.088 || -0.441 0.888 0.097
# 39 3794.648 || -0.975 -0.223 -0.071
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 -64.722 || 0.000696 0.016 0.678 0.295
# 2 -60.621 || 0.000437 0.010 0.426 0.185
# 3 -23.001 || 0.000323 0.007 0.315 0.137
# 4 20.572 || 0.000015 0.000 0.015 0.007
# 5 35.913 || 0.000310 0.007 0.303 0.132
# 6 43.240 || 0.000475 0.011 0.463 0.201
# 7 102.838 || 0.011284 0.260 11.000 4.785
# 8 110.979 || 0.006224 0.144 6.068 2.640
# 9 191.794 || 0.002154 0.050 2.100 0.913
# 10 263.418 || 0.004497 0.104 4.384 1.907
# 11 355.455 || 0.002517 0.058 2.454 1.068
# 12 398.207 || 0.033952 0.783 33.098 14.399
# 13 455.933 || 0.081096 1.871 79.056 34.392
# 14 491.365 || 0.109546 2.527 106.791 46.457
# 15 600.675 || 0.035453 0.818 34.562 15.035
# 16 689.618 || 0.013734 0.317 13.388 5.824
# 17 850.922 || 0.031381 0.724 30.592 13.308
# 18 888.855 || 0.007522 0.174 7.333 3.190
# 19 971.560 || 0.005886 0.136 5.738 2.496
# 20 1066.192 || 0.091199 2.104 88.905 38.676
# 21 1081.001 || 0.051620 1.191 50.322 21.891
# 22 1099.120 || 0.045696 1.054 44.547 19.379
# 23 1198.842 || 0.051056 1.178 49.772 21.652
# 24 1225.905 || 0.010552 0.243 10.286 4.475
# 25 1270.523 || 0.005238 0.121 5.106 2.221
# 26 1317.006 || 0.021099 0.487 20.568 8.948
# 27 1331.338 || 0.012176 0.281 11.870 5.164
# 28 1390.274 || 0.018860 0.435 18.386 7.998
# 29 1417.756 || 0.060331 1.392 58.813 25.586
# 30 1437.855 || 0.015416 0.356 15.029 6.538
# 31 1479.257 || 0.018978 0.438 18.500 8.048
# 32 1512.002 || 0.001806 0.042 1.761 0.766
# 33 3009.227 || 0.030601 0.706 29.831 12.977
# 34 3040.364 || 0.009649 0.223 9.407 4.092
# 35 3076.203 || 0.023945 0.552 23.342 10.155
# 36 3109.856 || 0.013510 0.312 13.170 5.729
# 37 3152.996 || 0.003745 0.086 3.651 1.588
# 38 3768.088 || 0.043028 0.993 41.946 18.248
# 39 3794.648 || 0.043613 1.006 42.516 18.496
# ----------------------------------------------------------------------------
#
#
#
#
#
# Vibrational analysis via the FX method
# --- with translations and rotations projected out ---
# --- via the Eckart algorithm ---
# Projected Nuclear Hessian trans-rot subspace norm:4.7999D-33
# (should be close to zero!)
#
# --------------------------------------------------------
# MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
# --------------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9 10
# ----- ----- ----- ----- -----
# 1 5.07207D+01
# 2 -2.36078D+00 4.52663D+01
# 3 2.50135D+00 -3.39954D+00 3.72699D+01
# 4 -7.32167D+00 -4.41094D-01 3.80114D+00 3.74427D+01
# 5 -6.52757D-01 -7.40170D+00 2.21533D+00 -2.58758D+00 4.96214D+01
# 6 2.23295D+00 1.79307D+00 -1.23089D+01 1.04602D+00 -3.30871D+00 4.11492D+01
# 7 8.83060D-01 7.47987D-01 1.87914D-01 -6.79708D+00 -1.08457D+00 -8.40767D-01 4.82891D+01
# 8 4.16821D-01 1.46504D-01 -4.02117D-01 -2.09759D+00 -8.31634D+00 -3.90316D+00 2.25831D+00 2.50210D+01
# 9 -7.70980D-01 -1.88382D+00 -1.68922D+00 -1.52603D+00 -3.82487D+00 -1.19210D+01 -4.00362D+00 4.51998D-02 4.32766D+01
# 10 1.25225D-02 2.42804D-02 9.61470D-03 -1.14546D-01 -9.65390D-02 2.46440D-02 -1.85459D+00 8.03374D-01 -1.81977D-01 8.88006D-01
# 11 -3.10903D-02 3.79902D-02 7.93162D-02 3.59014D-01 -1.89333D+00 3.08474D-01 8.66150D-01 -4.59987D+00 1.01911D+00 -9.03519D-01
# 12 4.43952D-02 3.38998D-02 -3.91846D-02 1.41947D-01 -5.71995D-01 3.07805D-01 -2.02945D-01 8.22106D-01 -1.88151D+00 2.32770D-01
# 13 -3.42922D+00 2.21696D-01 1.31609D-02 -1.43998D+01 -1.31888D+00 -8.27384D-01 -2.73397D+00 1.34069D-03 -7.23705D-01 1.19943D-01
# 14 -3.79315D-01 1.45276D-01 -1.67198D-01 2.09848D+00 -6.93536D+00 4.87508D-01 -1.59796D+00 -2.05627D-02 -1.73939D-01 -2.13947D-01
# 15 2.09309D+00 -3.66014D-01 2.52026D-01 -8.88500D-01 -1.48039D-01 -4.68690D+00 -2.41092D+00 1.82879D-01 -1.90083D-01 -2.04044D-02
# 16 -7.78432D+00 -3.24921D+00 -3.18715D+00 8.27442D-02 4.41922D-01 2.47883D-01 -1.95205D-02 -2.36563D-02 1.09377D-01 1.52796D-02
# 17 -9.33475D-01 -1.04884D+01 -5.46308D+00 -1.96431D-01 -3.84482D-01 -7.98011D-01 8.84049D-02 1.36393D-01 -1.28210D-02 1.20646D-02
# 18 -5.93987D-01 -5.14267D+00 -9.18334D+00 -1.14855D+00 -2.57308D+00 -2.62186D+00 4.92658D-01 3.37667D-01 -5.03187D-01 1.15123D-02
# 19 -8.51235D+01 1.17994D+01 -6.39640D+00 -4.07181D+00 1.26689D+00 -7.33299D-01 -2.51084D-01 2.97998D-02 -1.35144D-01 4.01090D-02
# 20 1.45699D+01 -1.66988D+01 2.12369D+00 -1.27961D+00 -9.93347D-02 5.00805D-01 1.07791D-01 -1.58177D-02 -9.10312D-02 -2.65781D-02
# 21 -4.88362D+00 2.06197D+00 -1.51758D+01 7.39669D+00 -1.70585D+00 2.10657D+00 -7.26726D-02 -1.55914D-01 1.54827D-01 -1.73199D-02
# 22 -1.84444D+01 1.15762D+01 -4.64673D+00 6.42324D-01 -3.96539D+00 2.50746D+00 -4.12906D-02 -4.57946D-02 -1.75434D-01 -1.54813D-02
# 23 1.11441D+01 -7.08532D+01 2.51348D+01 5.45290D-01 -9.17978D-01 1.31608D+00 -1.97580D-01 -3.02443D-01 3.52961D-01 6.09864D-02
# 24 -4.34756D+00 2.52710D+01 -2.47553D+01 -1.85712D+00 8.52423D+00 -3.83829D+00 7.48080D-03 5.49861D-01 9.98219D-02 1.17534D-02
# 25 7.47616D-01 -4.43948D+00 1.81586D+00 -1.40516D+01 7.43314D+00 -3.37112D+00 7.25487D-01 -1.75430D+00 1.27056D+00 1.02073D-01
# 26 -2.44022D-01 -1.44766D+00 1.18378D+00 1.07803D+01 -7.75402D+01 2.15945D+01 3.92614D-01 -6.50989D+00 1.26142D+00 -1.76569D-01
# 27 -2.98834D-01 8.80820D+00 -3.96778D+00 -3.69798D+00 2.06827D+01 -2.17123D+01 8.67183D-01 -5.48063D+00 1.68329D+00 -3.68217D-02
# 28 -1.89888D-01 4.92026D-02 5.91497D-02 -2.64688D+00 3.22693D-01 2.17992D-01 -9.29829D+01 2.68131D+00 -7.13354D+00 1.03124D-01
# 29 6.05241D-02 2.63097D-02 1.19356D-01 -5.04918D+00 1.58378D+00 4.89713D-01 2.83256D+00 -1.17081D+01 -5.07771D-01 4.40672D+00
# 30 -8.74318D-02 2.64291D-01 4.38807D-02 -6.43362D+00 1.11882D+00 1.09079D-01 -6.90671D+00 -7.11574D-01 -1.59141D+01 -9.95500D-01
# 31 -4.12888D-01 -2.92747D-01 -3.30820D-02 1.67599D+00 6.65157D-01 -3.44779D+00 -3.13832D+01 -8.18185D+00 3.16792D+01 6.12241D-01
# 32 -8.93670D-01 -5.43941D-01 -2.20486D-02 3.04117D+00 1.10957D+00 -5.99131D+00 -7.97229D+00 -1.39493D+01 1.36951D+01 -8.58105D-01
# 33 -1.13033D+00 -1.22712D+00 8.33877D-02 3.35404D+00 1.09958D+00 -6.53321D+00 3.12010D+01 1.31872D+01 -7.48426D+01 -3.73059D-02
# 34 6.73192D-02 3.39339D-01 -6.76376D-02 -5.23700D+00 1.30000D+01 -1.89879D+00 5.21303D-02 6.75057D-01 -3.56058D-01 1.73287D-01
# 35 -3.63239D-01 3.89751D-01 -1.57121D-01 4.27238D-01 -1.21053D+00 6.61099D-01 -9.43189D-01 9.39665D-01 -4.12168D-01 1.90353D-01
# 36 3.07666D-01 -6.70898D-01 3.47842D-01 -1.16738D+00 1.76055D+00 -7.60940D-01 -2.95467D-01 6.87568D-01 1.28105D-01 1.94997D-01
# 37 -4.84653D+00 -2.67829D-02 -5.39169D-01 9.17832D-01 2.63482D-01 4.75657D-01 -4.45848D-01 -4.04306D-02 1.10862D-01 -3.32518D-02
# 38 -9.90026D+00 -1.05359D+00 -9.45949D-01 -4.68467D-01 4.00284D-01 -4.52713D-01 6.06920D-02 3.23839D-02 -1.49206D-02 6.77724D-03
# 39 -9.46948D+00 -7.17854D-01 -1.06699D+00 -1.77553D+00 -2.99325D-01 -4.49534D-01 1.04331D-01 -2.92909D-01 1.67729D-01 5.42232D-02
#
#
# 11 12 13 14 15 16 17 18 19 20
# ----- ----- ----- ----- -----
# 11 4.95559D+00
# 12 -7.89131D-01 9.83576D-01
# 13 4.21990D-02 3.82145D-02 2.28130D+01
# 14 4.42852D-02 -6.67892D-02 -6.83573D+00 3.51797D+01
# 15 -3.85337D-03 4.85016D-02 2.30152D+00 -2.46034D+00 4.26140D+00
# 16 -1.40802D-02 -1.08881D-02 2.32737D-01 2.11900D-01 3.00738D-01 3.83313D+01
# 17 2.17416D-02 -3.47363D-02 -1.07886D-02 1.39484D-01 2.91681D-02 2.72514D+00 1.25680D+01
# 18 -5.09517D-02 7.82182D-03 -5.18800D-03 -7.37310D-02 1.74595D-01 1.34085D+00 8.91465D+00 1.19545D+01
# 19 6.40557D-02 3.30948D-02 -4.02408D-01 -1.73273D-01 7.91331D-01 -3.13574D+00 -1.49313D+00 -1.51444D+00 3.23012D+02
# 20 -2.83101D-02 -5.62544D-02 -7.65245D-02 3.82882D-01 -1.21477D-01 -7.64215D+00 2.53012D-02 -1.73179D+00 -3.97710D+01 6.18275D+01
# 21 -7.37014D-03 -1.76337D-02 1.72479D+00 2.16930D-01 -1.19272D+00 -7.27498D+00 -1.13185D+00 -1.49073D+00 2.84134D+01 1.35643D+00
# 22 6.96829D-02 3.50850D-02 6.21535D-01 -4.33006D-03 -4.00986D-01 1.21102D+00 -3.90214D+00 2.51242D-01 -4.06048D+00 2.81875D+01
# 23 -4.07149D-02 -4.35924D-01 -1.99987D-01 3.67278D-01 -1.75212D-01 -1.37743D+00 -7.39067D+00 -2.00570D+00 2.78138D+00 -3.12501D+00
# 24 -3.21615D-01 3.53464D-02 -2.43047D-01 -5.09652D-01 6.61282D-01 1.22587D-01 -7.71204D+00 1.30066D+00 -1.02086D-01 2.21384D+00
# 25 -5.21962D-01 -1.60586D-01 -5.51549D+00 9.48603D+00 -2.85785D+00 1.64404D-02 2.25880D-01 -3.82097D-01 8.12072D-01 -2.12185D-01
# 26 -1.92128D-01 -3.21354D-01 1.58660D+00 -6.46221D-02 5.19813D-02 9.68893D-02 5.34076D-01 -1.81889D-01 -6.86208D-01 2.37018D-01
# 27 -1.01175D+00 -2.38339D-01 -1.27302D+00 1.17551D+00 2.25017D-01 -1.05601D-01 -3.09468D-01 9.73158D-01 1.06868D-01 -5.65964D-01
# 28 4.26317D-01 -1.35920D-01 5.98435D-02 -3.66194D-01 -5.98976D-01 1.10607D-01 -6.59634D-02 -2.31210D-03 8.26729D-01 5.05721D-02
# 29 -3.01480D+00 9.53815D-01 -8.93325D-01 -5.09411D-01 -1.23559D+00 1.02447D-01 1.03494D-02 1.62197D-02 8.10776D-02 7.06394D-02
# 30 5.76651D-01 -3.86177D-02 -1.01219D+00 -8.58414D-01 -8.64044D-01 1.49477D-01 1.04476D-01 1.76326D-01 3.73722D-01 -3.97252D-01
# 31 1.09987D+00 -1.33617D+00 5.07976D-01 2.42898D-01 2.33282D-01 9.78895D-02 -1.25954D-01 -2.77456D-01 2.30109D-01 -1.87991D-02
# 32 -3.84080D+00 3.83223D+00 6.39913D-02 7.63719D-02 4.13369D-01 5.20017D-02 -1.53680D-01 -5.65973D-01 -1.26073D-01 1.39137D-02
# 33 6.63174D-01 -1.31963D-01 9.94635D-02 8.60462D-03 8.57683D-01 1.46954D-01 -4.51518D-02 -4.42270D-01 1.08280D+00 -1.67606D-01
# 34 -6.51782D-02 1.35370D-01 -1.66199D+01 1.80180D+01 -2.97783D+00 -5.53745D-02 -9.60659D-02 -1.18381D-01 4.92280D-01 -6.96222D-01
# 35 -3.56193D-02 9.91044D-02 3.01595D+01 -1.17497D+02 1.10143D+01 -1.23872D-01 -6.08311D-02 3.31961D-02 -5.51272D-01 1.07377D-01
# 36 -4.79730D-02 -8.45982D-02 -3.38831D+00 9.09507D+00 -2.24795D+00 6.04262D-02 1.68131D-01 -2.95947D-01 1.00560D-01 4.98665D-01
# 37 1.70186D-02 6.42833D-03 -2.12600D-01 2.68983D-02 -2.73104D-01 -1.25324D+02 -1.83332D+00 9.67500D-01 1.19275D+00 -2.86539D+00
# 38 -2.67965D-02 1.15378D-03 1.67767D-01 -2.19864D-01 9.03382D-01 7.04298D+00 -6.66934D+00 -5.02545D+00 -6.56523D-01 -2.57232D+00
# 39 1.60846D-01 2.32077D-02 2.58785D-02 8.55564D-01 5.61881D-01 1.01904D+01 -4.85101D+00 -6.11578D+00 -2.22120D+00 -3.96576D+00
#
#
# 21 22 23 24 25 26 27 28 29 30
# ----- ----- ----- ----- -----
# 21 5.84904D+01
# 22 -1.29000D+01 5.84457D+01
# 23 3.31032D+00 -3.76038D+01 2.80060D+02
# 24 2.22600D-01 1.74891D+01 -8.55893D+01 9.44636D+01
# 25 -6.80475D-01 -4.31644D-01 1.52374D-01 2.89853D+00 7.04628D+01
# 26 4.13836D-01 -8.80245D-01 2.69321D-01 2.57678D-02 -4.13136D+01 2.90528D+02
# 27 1.11814D+00 2.54388D+00 1.02582D-01 -4.86617D+00 1.43382D+01 -8.04670D+01 8.18346D+01
# 28 -2.09069D-01 6.00054D-02 -2.58633D-02 -2.68619D-01 1.67322D-01 -6.47095D-01 -1.35562D-01 3.39607D+02
# 29 -3.13784D-01 3.62829D-02 3.28533D-02 -8.30420D-02 3.28961D-01 4.70917D-01 7.46758D-01 -9.92868D+00 5.25254D+01
# 30 -6.09594D-01 4.85105D-02 -8.03412D-02 -1.45750D-01 5.50055D-01 -3.50025D-01 6.59808D-01 2.71723D+01 1.92622D-01 5.16166D+01
# 31 -1.18593D-01 9.43807D-03 -4.84305D-02 2.83965D-02 2.88748D-01 5.88948D-01 7.34168D-01 -1.18546D+01 -5.65295D+00 2.71923D+01
# 32 3.01635D-01 1.85404D-01 4.01928D-01 -4.14816D-01 3.42008D-01 1.24020D+00 2.71363D-01 -5.55083D-01 2.23512D+00 -1.82486D+00
# 33 6.50820D-01 1.55964D-01 1.26035D+00 -2.98159D-01 -1.69524D-02 -1.23262D+00 1.33074D+00 -1.38482D-01 -2.18352D+00 5.08081D+00
# 34 1.65144D-01 -1.42557D-01 -1.61137D-01 7.87412D-01 -6.51182D+00 -4.12119D-01 -6.93068D-01 5.43545D-01 4.07591D-02 5.45307D-01
# 35 6.07450D-01 1.48778D-01 -3.84938D-01 -4.46654D-03 4.62929D-01 1.71177D+00 -8.10778D-01 -3.39878D-01 -8.07299D-01 -2.92187D-01
# 36 -3.75527D-01 3.97177D-01 6.62078D-01 -1.54569D-01 -2.60928D+00 3.06720D-01 -5.01348D-02 6.21169D-01 1.41736D-01 2.23012D-01
# 37 -8.78422D-01 4.81012D-01 1.17627D+00 9.62197D-01 -7.79234D-02 -2.77822D-02 -3.86193D-01 1.59693D-03 -2.72360D-01 -2.47252D-01
# 38 -2.67845D+00 -1.02600D+00 -3.35424D-01 -1.19599D-02 3.47114D-01 -1.74713D-01 3.81880D-01 1.20973D-01 6.33566D-02 4.16435D-02
# 39 -4.14000D+00 6.42438D-01 -8.99816D-01 1.07561D+00 3.55622D-01 7.61639D-01 -5.92535D-01 -1.86867D-01 3.89025D-01 5.28066D-01
#
#
# 31 32 33 34 35 36 37 38 39
# ----- ----- ----- ----- -----
# 31 1.09318D+02
# 32 2.48688D+01 6.53310D+01
# 33 -1.17039D+02 -4.71901D+01 2.73614D+02
# 34 -1.62367D-01 -2.17299D-01 -1.74244D-01 8.87903D+01
# 35 2.94381D-01 -1.06955D-01 4.62412D-01 -1.18239D+02 4.68332D+02
# 36 -4.43765D-01 7.97465D-02 -3.94443D-01 1.77616D+01 -4.29813D+01 1.18273D+01
# 37 8.42078D-02 1.93966D-01 3.12832D-02 5.96171D-02 4.80616D-01 2.67693D-01 5.13662D+02
# 38 -2.90852D-02 -1.35844D-03 2.26300D-01 3.12951D-01 -7.24589D-01 -1.46041D+00 7.73361D+00 3.34907D+01
# 39 3.90824D-01 3.04666D-01 -3.51132D-01 1.15922D+00 -1.89297D+00 5.40533D-01 -2.71690D+00 2.47935D+01 2.95826D+01
#
# center of mass
# --------------
# x = -0.04366093 y = 0.10909440 z = 0.04812971
#
# moments of inertia (a.u.)
# ------------------
# 1222.583674264473 -43.041639434181 21.327906093276
# -43.041639434181 722.562980809280 -447.595489246237
# 21.327906093276 -447.595489246237 868.447337492233
#
# Rotational Constants
# --------------------
# A= 0.176232 cm-1 ( 0.253553 K)
# B= 0.050588 cm-1 ( 0.072784 K)
# C= 0.046958 cm-1 ( 0.067561 K)
#
#
# Temperature = 298.15K
# frequency scaling parameter = 1.0000
#
# Zero-Point correction to Energy = 65.954 kcal/mol ( 0.105105 au)
# Thermal correction to Energy = 70.389 kcal/mol ( 0.112172 au)
# Thermal correction to Enthalpy = 70.981 kcal/mol ( 0.113116 au)
#
# Total Entropy = 83.251 cal/mol-K
# - Translational = 39.985 cal/mol-K (mol. weight = 110.0134)
# - Rotational = 27.734 cal/mol-K (symmetry # = 1)
# - Vibrational = 15.533 cal/mol-K
#
# Cv (constant volume heat capacity) = 24.619 cal/mol-K
# - Translational = 2.979 cal/mol-K
# - Rotational = 2.979 cal/mol-K
# - Vibrational = 18.660 cal/mol-K
#
#
#
# -------------------------------------------------
# NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
# -------------------------------------------------
# (Projected Frequencies expressed in cm-1)
#
# 1 2 3 4 5 6
#
# P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00
#
# 1 -0.01301 0.02431 -0.01878 -0.04472 0.03954 0.10647
# 2 -0.05005 -0.08359 -0.03459 -0.04686 -0.05621 0.00514
# 3 -0.04515 0.00754 -0.03492 0.04044 0.09593 0.00749
# 4 0.02563 -0.00416 -0.01976 -0.11503 0.01942 0.02047
# 5 -0.07806 -0.04430 0.02311 -0.02094 -0.01190 0.00061
# 6 -0.02856 -0.00237 -0.02828 0.00717 0.09098 -0.03769
# 7 0.01646 0.02977 -0.01144 -0.13011 -0.00644 -0.04342
# 8 -0.06012 -0.06972 0.06069 -0.04199 0.03361 -0.00885
# 9 -0.03963 0.00364 -0.06413 0.03205 0.06414 -0.00019
# 10 -0.05849 0.12853 0.00341 -0.04460 -0.01650 -0.01164
# 11 -0.07462 -0.04925 0.05048 -0.02618 0.01682 -0.00455
# 12 -0.02836 -0.00446 -0.13114 0.01555 -0.00785 -0.01412
# 13 0.01874 0.00241 -0.01914 -0.10423 0.02133 0.03118
# 14 -0.13165 0.03120 0.02897 0.03489 -0.03073 0.00927
# 15 0.00544 -0.02299 -0.03084 -0.05968 0.06533 -0.12656
# 16 0.00169 -0.01427 -0.02741 -0.03905 0.06316 0.15982
# 17 -0.06626 -0.06063 -0.06633 -0.02797 -0.09514 0.01332
# 18 -0.03533 0.00231 0.00255 0.01788 0.12518 -0.02711
# 19 -0.00454 0.01455 -0.02004 -0.05602 0.03910 0.09854
# 20 -0.00934 -0.14093 -0.03946 -0.08924 -0.04233 -0.00137
# 21 -0.07106 0.02333 -0.02945 0.09109 0.11886 0.07441
# 22 -0.06068 0.08410 -0.01023 0.01320 0.03655 0.13607
# 23 -0.05575 -0.07551 -0.04787 -0.04010 -0.07200 0.00837
# 24 -0.04021 0.00381 -0.07377 0.03401 0.05528 0.00360
# 25 0.07276 -0.06378 -0.02837 -0.17169 0.02296 -0.00719
# 26 -0.07132 -0.05384 0.03497 -0.02871 0.00296 -0.00257
# 27 -0.03415 0.00175 0.01076 0.01484 0.13225 -0.03215
# 28 0.02121 0.02521 -0.01188 -0.13748 -0.00770 -0.05064
# 29 -0.01922 -0.12734 0.05566 -0.08455 0.04743 -0.01536
# 30 -0.06556 0.01937 -0.06235 0.08305 0.08354 0.06764
# 31 0.04747 0.00435 -0.01300 -0.18350 -0.01967 -0.10442
# 32 -0.07946 -0.04260 0.10116 -0.02412 0.06484 -0.01208
# 33 -0.02830 -0.00305 -0.05559 0.00898 0.06460 -0.03199
# 34 -0.01875 0.05353 -0.01120 -0.06346 0.01437 0.04177
# 35 -0.14066 0.04391 0.02765 0.04441 -0.03618 0.01110
# 36 0.01218 -0.02776 -0.06649 -0.06994 0.02651 -0.13595
# 37 0.00224 -0.01447 -0.02736 -0.04029 0.06264 0.15794
# 38 -0.10291 -0.00901 -0.05693 0.00988 -0.10267 0.01834
# 39 -0.01223 -0.01167 0.00269 -0.02770 0.10955 -0.08794
#
# 7 8 9 10 11 12
#
# P.Frequency 105.30 116.35 193.71 262.42 353.75 398.32
#
# 1 -0.08660 -0.03445 0.02475 0.01422 0.01205 -0.00371
# 2 0.09033 -0.01197 -0.03284 -0.09444 -0.03840 -0.02998
# 3 -0.01991 -0.07206 -0.03123 0.03579 -0.06741 -0.01201
# 4 -0.04475 -0.00770 0.03540 -0.06326 0.05194 0.00571
# 5 0.00615 0.03577 0.00489 -0.03985 -0.00097 -0.00821
# 6 -0.00926 -0.05328 -0.02251 0.01285 -0.01062 0.01032
# 7 -0.06194 0.04826 -0.05988 0.02758 -0.08247 -0.01298
# 8 -0.00996 0.00844 0.03524 0.02643 -0.00890 0.00684
# 9 0.01078 -0.05220 0.00015 -0.06194 0.06421 0.02158
# 10 0.06483 -0.02115 0.02650 0.00598 -0.00704 -0.00474
# 11 0.01389 0.01804 0.06918 0.05688 0.01557 -0.00001
# 12 -0.00862 0.07564 0.05343 0.02574 -0.00147 0.00417
# 13 -0.05610 -0.00805 0.03279 -0.06452 0.04818 0.00712
# 14 -0.08272 0.07654 -0.11443 -0.04825 0.04112 0.03490
# 15 0.03838 -0.01826 -0.08677 0.05555 0.08720 0.07145
# 16 0.09191 0.04513 -0.08079 0.05234 -0.00111 0.01066
# 17 -0.01566 -0.13821 -0.02728 0.01488 -0.04546 0.01720
# 18 0.00302 0.01799 0.01101 -0.09592 -0.07519 -0.08315
# 19 -0.05856 -0.02045 0.01950 -0.01190 0.01146 -0.00134
# 20 0.28705 0.08876 -0.09106 -0.20291 -0.05632 -0.01913
# 21 -0.02503 -0.07402 -0.06157 0.14051 -0.10050 -0.00884
# 22 -0.26907 -0.12575 0.06576 0.16164 0.01777 0.00061
# 23 0.05153 -0.05767 -0.02984 -0.05598 -0.04441 -0.01733
# 24 -0.04330 -0.15701 -0.04445 0.07454 -0.07766 0.01146
# 25 0.03055 -0.02440 0.08645 -0.06456 0.05963 -0.03066
# 26 0.00638 0.03091 0.02798 -0.01394 -0.00095 -0.00572
# 27 -0.04898 -0.05756 0.02064 0.08836 -0.01461 0.03748
# 28 -0.07110 0.05707 -0.06970 0.04041 -0.11079 -0.01889
# 29 -0.07016 0.02857 0.01013 0.03358 -0.00665 0.00861
# 30 0.06921 -0.13080 0.09015 -0.18518 0.32565 0.09125
# 31 -0.12403 0.12211 -0.13609 0.14632 -0.31909 -0.08065
# 32 0.01276 -0.04837 0.02044 0.03712 -0.01016 0.00274
# 33 -0.01536 -0.02739 -0.04142 -0.00103 -0.05603 -0.01302
# 34 -0.11414 0.02057 -0.04925 -0.07967 0.06412 0.12414
# 35 -0.10264 0.08450 -0.13925 -0.05435 0.05944 -0.00128
# 36 -0.00504 -0.00971 -0.12815 0.04283 0.25060 -0.65154
# 37 0.09008 0.04358 -0.07788 0.04936 -0.00571 0.01978
# 38 -0.13563 -0.15769 -0.03642 0.09665 0.16236 -0.42108
# 39 -0.07050 -0.04996 0.15144 -0.25396 -0.30244 0.33765
#
# 13 14 15 16 17 18
#
# P.Frequency 459.16 491.65 600.71 689.64 851.79 888.44
#
# 1 -0.07726 -0.06475 -0.01545 0.03169 0.12792 0.00873
# 2 -0.00835 -0.03777 -0.01782 0.02504 0.01463 -0.02745
# 3 0.02736 0.03403 -0.01966 -0.05051 -0.08200 0.00534
# 4 0.01574 0.01157 -0.00971 -0.02016 0.01274 0.05879
# 5 -0.04781 -0.08749 0.11674 0.02991 -0.09809 -0.04260
# 6 0.06226 0.06240 0.05667 0.00333 0.04201 -0.03606
# 7 0.03637 0.01462 0.01957 0.09295 -0.06086 0.13295
# 8 0.01183 -0.01157 0.14840 -0.11729 0.05375 0.05041
# 9 0.04295 0.03617 0.08221 0.16496 0.02001 -0.02246
# 10 -0.00382 -0.00272 0.01133 -0.01544 0.00912 -0.00873
# 11 0.00930 0.03324 -0.06732 0.04827 -0.00749 -0.00468
# 12 -0.00073 -0.00268 0.00394 -0.02240 0.00439 0.00611
# 13 0.04209 0.03453 -0.02043 -0.05367 -0.08260 -0.10993
# 14 -0.00120 0.02672 -0.02409 -0.02124 0.01090 -0.00222
# 15 -0.04731 -0.07978 -0.04272 -0.01729 0.01426 -0.01449
# 16 -0.01129 0.01222 0.00184 -0.00504 -0.00887 0.00410
# 17 -0.01641 0.01392 -0.02251 -0.02149 -0.00764 0.01645
# 18 0.00011 -0.07167 -0.06931 -0.01920 0.00270 0.02040
# 19 -0.04731 -0.03167 -0.02398 0.01541 0.17649 0.03050
# 20 0.13159 0.11981 -0.06277 -0.06034 0.20712 0.07235
# 21 -0.10400 -0.07305 -0.00626 -0.01198 -0.30646 -0.04049
# 22 -0.24561 -0.26136 0.03813 0.11933 -0.14145 -0.08616
# 23 -0.01164 -0.02769 -0.03319 0.00876 -0.00280 -0.01113
# 24 0.08985 0.14446 -0.07801 -0.11790 -0.01736 0.07775
# 25 -0.01090 -0.03985 0.01536 -0.05138 -0.05746 -0.05551
# 26 -0.03953 -0.07890 0.15109 -0.03082 -0.09953 -0.04378
# 27 0.09047 0.12059 0.13446 -0.15581 0.04979 0.00407
# 28 0.04103 0.01626 0.02379 0.10556 -0.03517 0.08144
# 29 0.04084 0.01788 0.09534 -0.06581 0.14224 -0.00435
# 30 0.01361 0.02220 0.03910 0.06117 -0.18084 0.49125
# 31 0.07147 0.03289 0.08165 0.14315 0.17318 -0.31116
# 32 0.04524 0.03914 0.10780 -0.05760 0.09560 0.09209
# 33 0.06770 0.05804 0.10849 0.20296 0.15003 -0.23903
# 34 0.15508 0.07802 -0.16824 -0.10419 0.07675 -0.06815
# 35 -0.01494 0.08710 -0.05241 -0.03517 0.05258 0.01204
# 36 -0.48693 0.43847 0.07596 -0.03964 -0.00760 -0.00502
# 37 -0.02058 0.01713 0.00196 -0.00441 -0.00714 0.00455
# 38 0.33322 -0.32644 -0.07530 -0.01356 0.16661 0.05319
# 39 -0.47473 0.20694 -0.05201 0.01513 0.12861 0.03868
#
# 19 20 21 22 23 24
#
# P.Frequency 972.82 1066.58 1082.33 1099.51 1198.65 1225.50
#
# 1 -0.06377 0.07009 -0.01273 -0.02137 0.02525 0.00916
# 2 0.05565 0.12723 -0.02003 0.09207 0.05342 -0.03684
# 3 -0.02395 0.07219 -0.13036 -0.00890 0.00992 0.06648
# 4 -0.01008 -0.08412 -0.10577 0.09994 -0.00963 0.06324
# 5 -0.11982 -0.03026 -0.02726 -0.00053 -0.00977 0.02770
# 6 -0.06077 0.02649 0.06729 0.11874 0.00710 -0.06105
# 7 -0.00410 0.03755 0.03598 -0.01359 -0.00005 -0.02419
# 8 0.08964 0.01792 0.00693 -0.04141 -0.01104 0.01763
# 9 0.05277 -0.03155 -0.02179 -0.05391 -0.01729 0.01815
# 10 0.00780 -0.00531 -0.00835 -0.00237 0.00339 -0.00593
# 11 -0.00755 -0.00205 -0.00167 0.00283 -0.00082 -0.00193
# 12 0.00409 0.00510 0.00552 0.00059 0.00017 0.00371
# 13 0.00251 0.04242 0.05512 -0.08085 0.03328 -0.02029
# 14 -0.00028 -0.00450 -0.00728 0.00417 0.01206 0.00748
# 15 -0.00461 0.00278 -0.00003 -0.02253 0.00577 0.00849
# 16 0.00691 -0.04326 0.02849 -0.00307 -0.00906 -0.00733
# 17 -0.00111 -0.09759 0.05454 -0.03023 -0.01662 0.00775
# 18 0.02466 -0.08027 0.05914 -0.01204 0.01364 0.00276
# 19 -0.12670 0.05473 -0.02296 -0.05761 0.03267 0.03689
# 20 -0.24522 0.13412 -0.13440 -0.23625 -0.19217 -0.05012
# 21 0.20585 0.17090 -0.15496 -0.07570 -0.40747 -0.23072
# 22 0.28062 0.04341 0.10762 0.27422 0.09201 -0.09355
# 23 0.08816 0.08836 0.00088 0.13658 0.19301 -0.00957
# 24 -0.07053 0.01117 -0.15027 -0.00196 0.33770 0.18843
# 25 0.05600 -0.06623 -0.12077 0.27928 -0.37827 0.13801
# 26 -0.19074 -0.06237 -0.00873 0.06460 -0.07180 -0.06646
# 27 -0.32086 -0.07801 0.13682 0.20294 0.01433 -0.38152
# 28 0.00460 0.01562 0.01128 -0.01710 0.00209 -0.02140
# 29 0.29100 -0.19953 -0.36041 -0.14845 0.26580 -0.43515
# 30 0.05464 0.09618 0.07428 -0.05422 0.05569 -0.15291
# 31 0.07450 -0.10114 -0.10032 -0.03601 -0.02321 0.06614
# 32 0.10847 0.25982 0.36548 -0.01085 -0.08355 0.46865
# 33 0.09871 -0.04942 -0.01210 -0.06054 -0.04476 0.15869
# 34 0.21339 0.01510 0.04005 0.20331 -0.40409 -0.04833
# 35 0.05841 -0.01212 -0.01103 0.08399 -0.11415 -0.00304
# 36 0.02783 0.00583 0.01741 -0.00256 -0.02412 -0.00674
# 37 0.00546 -0.04403 0.03026 -0.00581 -0.00875 -0.00760
# 38 -0.12928 0.11505 -0.06326 -0.17127 -0.28446 -0.18011
# 39 -0.07532 0.09701 -0.03046 -0.14559 -0.24240 -0.16327
#
# 25 26 27 28 29 30
#
# P.Frequency 1269.33 1314.66 1331.73 1388.56 1417.85 1436.89
#
# 1 -0.02863 0.05423 0.01977 0.02807 0.04172 -0.05451
# 2 -0.01857 -0.01440 -0.00524 0.02860 -0.00611 0.03425
# 3 -0.00697 0.05316 0.04822 0.04693 -0.02578 0.09093
# 4 0.06503 -0.09674 -0.02576 0.06293 -0.05129 -0.01361
# 5 0.01841 0.05399 -0.00881 -0.04334 -0.07162 -0.04645
# 6 0.11044 -0.00394 0.08629 -0.05571 0.00808 -0.06133
# 7 -0.02065 0.02171 0.00964 -0.01124 0.00379 0.00659
# 8 -0.06881 -0.05896 0.07349 -0.00262 0.00375 -0.00575
# 9 -0.06156 -0.02035 -0.01153 0.00957 -0.00214 0.02024
# 10 0.00293 0.00396 -0.00111 -0.00106 -0.00027 0.00003
# 11 -0.00320 -0.00501 0.00580 0.00063 0.00092 -0.00033
# 12 0.00640 0.00297 -0.00404 0.00044 -0.00102 0.00033
# 13 0.00234 -0.00914 0.00434 -0.00244 0.01253 0.00673
# 14 0.01951 -0.02842 -0.00165 0.00329 0.05463 0.01940
# 15 -0.01006 -0.00341 -0.00524 0.00416 -0.00648 0.00363
# 16 0.01085 -0.02048 -0.00478 -0.03717 -0.01955 0.03721
# 17 0.00990 0.02019 0.02034 0.02613 0.01142 -0.00813
# 18 -0.01181 0.00636 -0.00027 0.00869 0.01215 -0.01641
# 19 -0.03588 0.09385 0.05230 0.04546 0.03307 -0.04319
# 20 0.01362 0.05508 -0.00186 0.19423 0.06385 -0.26821
# 21 0.14259 -0.24322 -0.21945 0.18153 0.16808 -0.49318
# 22 -0.01256 -0.06873 -0.01037 0.04877 -0.08322 0.06971
# 23 -0.12604 -0.10623 -0.16666 -0.18861 -0.01077 -0.11328
# 24 -0.27583 -0.13237 -0.35198 -0.49932 0.02929 -0.33983
# 25 -0.07788 0.24092 -0.01740 -0.30308 0.66400 0.17661
# 26 -0.16755 0.09864 -0.18417 0.02807 0.06815 0.07923
# 27 -0.34154 -0.05546 -0.43254 0.35283 0.06048 0.21504
# 28 -0.01650 0.02258 -0.00617 -0.00769 -0.00481 0.01439
# 29 0.33927 0.44311 -0.23398 -0.07946 -0.00499 0.03356
# 30 0.02656 0.11215 0.00891 -0.02263 0.11730 -0.04537
# 31 -0.03906 -0.08186 -0.02108 0.06040 0.07943 -0.03918
# 32 0.36787 0.19280 -0.51264 0.09720 -0.06613 0.07391
# 33 0.02160 -0.01713 -0.15363 0.06621 0.02786 0.01510
# 34 -0.32685 0.39019 0.00737 -0.09418 -0.48153 -0.18115
# 35 -0.07636 0.09107 -0.00156 -0.02582 -0.09358 -0.03479
# 36 -0.04672 0.05051 0.00624 0.00327 -0.07108 -0.02782
# 37 0.01011 -0.01644 -0.00256 -0.03399 -0.01723 0.03684
# 38 0.11493 -0.23943 -0.10455 -0.30747 -0.15575 0.27581
# 39 0.09929 -0.20825 -0.09431 -0.31052 -0.14997 0.27385
#
# 31 32 33 34 35 36
#
# P.Frequency 1479.98 1511.66 3009.33 3040.48 3076.20 3109.06
#
# 1 -0.00968 -0.05927 -0.00650 0.01522 -0.07607 -0.01325
# 2 0.00227 -0.05538 -0.06449 0.00657 0.03029 0.00250
# 3 0.01186 0.01299 0.02723 -0.00237 -0.01494 -0.00120
# 4 -0.00021 -0.00727 -0.00120 -0.01228 -0.00311 -0.00196
# 5 0.01774 -0.00528 0.01137 0.07183 0.01168 0.01043
# 6 -0.00573 0.00249 -0.00399 -0.02472 -0.00466 -0.00296
# 7 -0.03993 -0.00085 -0.00016 0.00119 0.00663 -0.03985
# 8 -0.00680 -0.00081 -0.00108 0.00046 -0.00179 0.01075
# 9 -0.07497 0.00075 0.00479 0.00664 0.00954 -0.04833
# 10 -0.00083 0.00001 0.00004 0.00007 0.00001 0.00007
# 11 0.00275 0.00003 -0.00003 -0.00040 -0.00007 0.00016
# 12 -0.00134 -0.00008 -0.00020 0.00002 0.00005 0.00006
# 13 0.00022 0.00393 -0.00033 -0.00148 0.00039 0.00022
# 14 -0.00654 0.00515 -0.00016 -0.00134 -0.00050 -0.00037
# 15 0.00214 -0.00165 -0.00005 0.00009 0.00010 0.00019
# 16 0.00659 -0.00181 -0.00045 -0.00020 0.00115 0.00025
# 17 -0.00270 -0.00687 -0.00133 -0.00008 -0.00091 -0.00026
# 18 -0.00349 -0.00230 -0.00169 0.00038 -0.00045 -0.00018
# 19 -0.01138 0.07674 0.23740 -0.19595 0.87608 0.15786
# 20 -0.04193 0.63185 -0.04779 0.03031 -0.13091 -0.02366
# 21 -0.07433 -0.19650 0.03324 -0.02502 0.08555 0.01535
# 22 0.00714 0.66550 -0.15060 0.02108 0.02745 -0.00049
# 23 -0.00375 0.10219 0.84315 -0.10269 -0.22913 -0.00494
# 24 -0.01130 0.05830 -0.33231 0.04441 0.09531 0.00289
# 25 -0.05703 0.06840 0.02809 0.15209 0.02366 0.01864
# 26 0.01741 -0.00288 -0.14461 -0.86323 -0.13121 -0.11876
# 27 0.00458 -0.02720 0.04702 0.29374 0.04780 0.03770
# 28 -0.10160 -0.00181 -0.02772 -0.05155 -0.13422 0.74295
# 29 -0.09486 0.00669 0.00134 0.00292 0.00488 -0.02504
# 30 0.64954 0.00487 -0.00119 0.00006 -0.00893 0.06150
# 31 0.60312 0.00790 0.02688 0.04239 0.05652 -0.27336
# 32 -0.04242 0.00996 0.01265 0.01555 0.02197 -0.10977
# 33 0.26290 0.00730 -0.04275 -0.07313 -0.09825 0.50567
# 34 0.06737 -0.04625 -0.00207 0.00339 0.00186 0.00235
# 35 0.01245 -0.00855 0.00531 0.01476 0.00394 0.00286
# 36 0.00472 0.00379 0.00120 -0.00240 -0.00170 0.00082
# 37 0.00648 -0.00218 -0.00753 0.00374 -0.01240 -0.00236
# 38 0.04698 0.01899 0.00020 0.00001 0.00685 0.00182
# 39 0.05144 0.02156 -0.00461 -0.00208 0.00387 -0.00119
#
# 37 38 39
#
# P.Frequency 3153.45 3767.38 3794.54
#
# 1 -0.00023 -0.00001 0.00232
# 2 -0.00116 0.00025 -0.00042
# 3 0.00074 -0.00012 -0.00010
# 4 0.00080 0.00035 -0.00055
# 5 0.00304 -0.00253 0.00005
# 6 -0.00161 0.00075 -0.00027
# 7 0.07666 -0.00028 0.00031
# 8 0.01003 0.00040 0.00000
# 9 -0.04955 -0.00026 -0.00005
# 10 -0.00020 0.00005 0.00001
# 11 0.00006 -0.00000 -0.00001
# 12 0.00010 0.00003 -0.00000
# 13 -0.00064 0.01669 -0.00076
# 14 -0.00002 -0.05736 0.00305
# 15 0.00012 0.00560 -0.00014
# 16 -0.00012 0.00317 0.05996
# 17 0.00002 0.00005 0.00119
# 18 0.00004 0.00006 -0.00026
# 19 0.00604 -0.00342 -0.01260
# 20 -0.00125 0.00077 0.00326
# 21 0.00227 0.00103 -0.00279
# 22 -0.00247 0.00066 -0.00004
# 23 0.01641 -0.00253 -0.00469
# 24 -0.00544 0.00014 -0.00127
# 25 0.00478 -0.00196 0.00035
# 26 -0.03770 0.01206 -0.00069
# 27 0.01291 -0.00468 0.00100
# 28 -0.57838 -0.00181 -0.00022
# 29 0.01944 -0.00155 0.00070
# 30 -0.06243 -0.00072 0.00058
# 31 -0.33113 0.00018 -0.00030
# 32 -0.13928 -0.00040 -0.00042
# 33 0.64950 0.00203 0.00018
# 34 0.00012 -0.25969 0.01353
# 35 -0.00166 0.92552 -0.04977
# 36 -0.00132 -0.08904 0.00428
# 37 0.00056 -0.05171 -0.96532
# 38 0.00029 -0.00192 -0.01097
# 39 -0.00115 -0.00404 0.00941
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 -0.000 || -0.035 0.008 0.016
# 2 0.000 || 0.005 -0.030 -0.001
# 3 0.000 || -0.013 0.056 -0.027
# 4 0.000 || 0.077 0.066 -0.050
# 5 0.000 || -0.028 0.068 -0.009
# 6 0.000 || -0.067 -0.021 0.038
# 7 105.302 || -0.382 -0.128 -0.301
# 8 116.347 || -0.035 -0.021 0.414
# 9 193.709 || -0.113 -0.020 0.172
# 10 262.416 || 0.104 0.089 0.303
# 11 353.747 || 0.023 0.127 -0.198
# 12 398.324 || 0.021 -0.842 -0.298
# 13 459.163 || -0.010 -0.290 1.273
# 14 491.647 || 0.056 -0.361 1.591
# 15 600.705 || -0.289 0.715 0.477
# 16 689.638 || 0.166 -0.535 0.079
# 17 851.788 || 0.687 0.511 -0.008
# 18 888.444 || 0.381 0.121 0.078
# 19 972.824 || 0.242 0.139 -0.245
# 20 1066.580 || -0.168 1.017 0.982
# 21 1082.328 || -0.777 -0.613 -0.555
# 22 1099.514 || 1.012 -0.034 0.163
# 23 1198.650 || 0.885 0.423 0.471
# 24 1225.504 || 0.184 -0.212 -0.402
# 25 1269.329 || -0.278 -0.128 0.169
# 26 1314.656 || 0.415 -0.521 -0.145
# 27 1331.733 || 0.184 -0.502 0.059
# 28 1388.562 || 0.063 -0.387 -0.517
# 29 1417.854 || -0.892 -0.622 -0.468
# 30 1436.887 || -0.154 0.315 0.472
# 31 1479.981 || 0.329 0.244 0.532
# 32 1511.660 || 0.023 0.118 -0.164
# 33 3009.327 || -0.189 -0.815 -0.025
# 34 3040.482 || -0.050 0.453 -0.153
# 35 3076.200 || -0.695 0.240 -0.137
# 36 3109.062 || -0.336 0.277 -0.322
# 37 3153.447 || 0.246 -0.087 -0.153
# 38 3767.379 || -0.428 0.891 0.098
# 39 3794.543 || -0.982 -0.210 -0.071
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 -0.000 || 0.000068 0.002 0.066 0.029
# 2 0.000 || 0.000040 0.001 0.039 0.017
# 3 0.000 || 0.000176 0.004 0.172 0.075
# 4 0.000 || 0.000552 0.013 0.538 0.234
# 5 0.000 || 0.000237 0.005 0.231 0.100
# 6 0.000 || 0.000277 0.006 0.270 0.117
# 7 105.302 || 0.010961 0.253 10.685 4.648
# 8 116.347 || 0.007505 0.173 7.316 3.183
# 9 193.709 || 0.001861 0.043 1.814 0.789
# 10 262.416 || 0.004790 0.111 4.670 2.032
# 11 353.747 || 0.002419 0.056 2.358 1.026
# 12 398.324 || 0.034626 0.799 33.755 14.685
# 13 459.163 || 0.073831 1.703 71.974 31.311
# 14 491.647 || 0.115554 2.666 112.647 49.005
# 15 600.705 || 0.035640 0.822 34.744 15.115
# 16 689.638 || 0.013894 0.321 13.544 5.892
# 17 851.788 || 0.031784 0.733 30.984 13.479
# 18 888.444 || 0.007207 0.166 7.026 3.057
# 19 972.824 || 0.005965 0.138 5.815 2.530
# 20 1066.580 || 0.087846 2.027 85.637 37.255
# 21 1082.328 || 0.055766 1.287 54.363 23.650
# 22 1099.514 || 0.045578 1.052 44.431 19.329
# 23 1198.650 || 0.051310 1.184 50.020 21.760
# 24 1225.504 || 0.010437 0.241 10.175 4.426
# 25 1269.329 || 0.005295 0.122 5.161 2.245
# 26 1314.656 || 0.020153 0.465 19.646 8.546
# 27 1331.733 || 0.012537 0.289 12.222 5.317
# 28 1388.562 || 0.018234 0.421 17.776 7.733
# 29 1417.854 || 0.060768 1.402 59.240 25.771
# 30 1436.887 || 0.014981 0.346 14.604 6.353
# 31 1479.981 || 0.019561 0.451 19.069 8.296
# 32 1511.660 || 0.001799 0.041 1.753 0.763
# 33 3009.327 || 0.030334 0.700 29.571 12.864
# 34 3040.482 || 0.010029 0.231 9.777 4.253
# 35 3076.200 || 0.024235 0.559 23.626 10.278
# 36 3109.062 || 0.012715 0.293 12.395 5.392
# 37 3153.447 || 0.003968 0.092 3.868 1.683
# 38 3767.379 || 0.042785 0.987 41.709 18.145
# 39 3794.543 || 0.043901 1.013 42.797 18.618
# ----------------------------------------------------------------------------
#
#
#
# vib:animation F
#
# Task times cpu: 17840.4s wall: 17840.3s
#
#
# NWChem Input Module
# -------------------
#
#
# unset: warning: scf:converged is not in the database
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
#
# solvent parameters
# solvname_short: h2o
# solvname_long: water
# dielec: 78.4000
# dielecinf: 1.7769
#
# ---------------
# -cosmo- solvent
# ---------------
# Cosmo: York-Karplus, doi: 10.1021/jp992097l
# dielectric constant -eps- = 78.40
# screen = (eps-1)/(eps ) = 0.98724
# surface charge correction = lagrangian
# -lineq- algorithm = 0
# -bem- low level = 3
# -bem- from -octahedral-
# gaussian surface charge width = 0.98000
# degree of switching = 1.00000
# switching function tolerance = 0.00010
# atomic radii =
# --------------
# 1 6.000 2.096
# 2 6.000 2.096
# 3 6.000 2.096
# 4 17.000 1.750
# 5 8.000 1.576
# 6 8.000 1.576
# 7 1.000 1.172
# 8 1.000 1.172
# 9 1.000 1.172
# 10 1.000 1.172
# 11 1.000 1.172
# 12 1.000 1.172
# 13 1.000 1.172
#
# solvent accessible surface
# --------------------------
#
# ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
# 1 1.25370829 -1.24510519 -2.18576711 2.096
# 2 -0.06729461 -1.56034977 0.35990691 2.096
# 3 0.88310355 0.19611809 2.42169404 2.096
# 4 0.14320345 3.50141714 1.75400608 1.750
# 5 -2.74037713 -1.41154042 0.05228175 1.576
# 6 0.39802474 -3.08189560 -3.93908523 1.576
# 7 3.28348361 -1.53193698 -1.97297786 1.172
# 8 0.95005355 0.67010493 -2.90726878 1.172
# 9 0.28661608 -3.48526998 1.02265218 1.172
# 10 2.92229328 0.09103343 2.62872843 1.172
# 11 -0.02800744 -0.21647652 4.21107735 1.172
# 12 -3.19317417 0.34769368 -0.11369407 1.172
# 13 -1.42260541 -3.07335495 -3.88217974 1.172
# number of segments per atom = 128
# number of points per atom = 128
# atom ( nspa, nppa )
# ----------------------
# 1 ( 57, 0 ) 0
# 2 ( 31, 0 ) 0
# 3 ( 56, 0 ) 0
# 4 ( 88, 0 ) 0
# 5 ( 54, 0 ) 0
# 6 ( 56, 0 ) 0
# 7 ( 31, 0 ) 0
# 8 ( 30, 0 ) 0
# 9 ( 29, 0 ) 0
# 10 ( 31, 0 ) 0
# 11 ( 33, 0 ) 0
# 12 ( 57, 0 ) 0
# 13 ( 51, 0 ) 0
# number of -cosmo- surface points = 604
# molecular surface = 125.297 angstrom**2
# molecular volume = 72.873 angstrom**3
# G(cav/disp) = 1.486 kcal/mol
# ...... end of -cosmo- initialization ......
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 13
# No. of electrons : 58
# Alpha electrons : 29
# Beta electrons : 29
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 252
# number of shells: 112
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# Cl 1.00 88 15.0 590
# O 0.60 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 648
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
#
# Time after variat. SCF: 23361.6
# Time prior to 1st pass: 23361.6
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62249522
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO gas phase
# d= 0,ls=0.0,diis 1 -729.3024916779 -1.04D+03 5.37D-08 4.47D-13 23395.1
# d= 0,ls=0.0,diis 2 -729.3024916779 4.27D-11 7.27D-09 3.33D-13 23428.5
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62247002
# Stack Space remaining (MW): 62.26 62257548
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO solvation phase
# d= 0,ls=0.0,diis 1 -729.3189063539 -1.64D-02 2.95D-03 9.18D-03 23468.4
# d= 0,ls=0.0,diis 2 -729.3211111545 -2.20D-03 3.60D-04 4.68D-03 23508.3
# d= 0,ls=0.0,diis 3 -729.3214083544 -2.97D-04 1.92D-04 2.08D-03 23548.1
# d= 0,ls=0.0,diis 4 -729.3215835467 -1.75D-04 6.05D-05 3.28D-05 23588.0
# d= 0,ls=0.0,diis 5 -729.3215866482 -3.10D-06 1.41D-05 5.11D-06 23627.8
# d= 0,ls=0.0,diis 6 -729.3215870690 -4.21D-07 3.36D-06 8.38D-07 23667.6
#
#
# Total DFT energy = -729.321587068982
# One electron energy = -1616.280114062685
# Coulomb energy = 641.891399389163
# Exchange-Corr. energy = -64.384171320765
# Nuclear repulsion energy = 309.521103598312
#
# COSMO energy = -0.069804673007
#
# Numeric. integr. density = 57.999969405561
#
# Total iterative time = 306.0s
#
#
# COSMO solvation results
# -----------------------
#
# gas phase energy = -729.302491677878
# sol phase energy = -729.321587068982
# (electrostatic) solvation energy = 0.019095391104 ( 11.98 kcal/mol)
# COSMO solvation results
# -----------------------
#
# gas phase energy = -729.302491677878
# sol phase energy = -729.321587068982
# (electrostatic) solvation energy = 0.019095391104 ( 11.98 kcal/mol)
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.015570D+02
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.653933 4 Cl s 88 0.411634 4 Cl s
#
# Vector 2 Occ=2.000000D+00 E=-1.915136D+01
# MO Center= -1.5D+00, -7.5D-01, 2.8D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.552719 5 O s 126 0.463233 5 O s
# 134 0.037271 5 O s 43 0.034940 2 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.914471D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.552705 6 O s 155 0.463320 6 O s
# 43 -0.038213 2 C s 14 0.034439 1 C s
# 163 0.034569 6 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.024741D+01
# MO Center= -3.5D-02, -8.3D-01, 1.9D-01, r^2= 2.9D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565171 2 C s 31 0.452861 2 C s
# 39 0.089030 2 C s
#
# Vector 5 Occ=2.000000D+00 E=-1.024216D+01
# MO Center= 4.7D-01, 1.0D-01, 1.3D+00, r^2= 2.9D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565086 3 C s 60 0.453126 3 C s
# 68 0.068365 3 C s 64 0.029213 3 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.022780D+01
# MO Center= 6.6D-01, -6.6D-01, -1.2D+00, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565276 1 C s 2 0.452993 1 C s
# 10 0.071438 1 C s 6 0.028688 1 C s
#
# Vector 7 Occ=2.000000D+00 E=-9.471323D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 0.612220 4 Cl s 90 0.500742 4 Cl s
# 89 -0.327279 4 Cl s 88 -0.121773 4 Cl s
#
# Vector 8 Occ=2.000000D+00 E=-7.235313D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 1.185023 4 Cl py 98 0.320442 4 Cl py
# 94 -0.259075 4 Cl px 96 -0.223792 4 Cl pz
# 97 -0.070055 4 Cl px 99 -0.060512 4 Cl pz
# 101 0.050882 4 Cl py
#
# Vector 9 Occ=2.000000D+00 E=-7.226354D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.844023 4 Cl pz 94 0.832846 4 Cl px
# 95 0.341486 4 Cl py 99 0.228160 4 Cl pz
# 97 0.225137 4 Cl px 98 0.092314 4 Cl py
# 102 0.035668 4 Cl pz 100 0.035204 4 Cl px
#
# Vector 10 Occ=2.000000D+00 E=-7.226064D+00
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.872825 4 Cl px 96 -0.871858 4 Cl pz
# 97 0.235941 4 Cl px 99 -0.235681 4 Cl pz
# 100 0.036875 4 Cl px 102 -0.036831 4 Cl pz
# 95 0.026167 4 Cl py
#
# Vector 11 Occ=2.000000D+00 E=-1.058110D+00
# MO Center= -7.3D-01, -8.9D-01, -5.9D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.403790 5 O s 159 0.281857 6 O s
# 134 0.271446 5 O s 163 0.187915 6 O s
# 35 0.147898 2 C s 126 -0.137093 5 O s
# 6 0.109996 1 C s 155 -0.095849 6 O s
# 125 -0.088947 5 O s 43 -0.072283 2 C s
#
# Vector 12 Occ=2.000000D+00 E=-1.033236D+00
# MO Center= -3.4D-01, -1.2D+00, -1.3D+00, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.429309 6 O s 130 -0.305521 5 O s
# 163 0.284210 6 O s 134 -0.205734 5 O s
# 155 -0.144637 6 O s 6 0.103012 1 C s
# 126 0.103245 5 O s 154 -0.093764 6 O s
# 43 -0.085734 2 C s 243 0.074902 13 H s
#
# Vector 13 Occ=2.000000D+00 E=-8.678257D-01
# MO Center= 1.7D-01, 1.1D+00, 9.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.566628 4 Cl s 91 -0.318403 4 Cl s
# 64 0.263460 3 C s 93 0.222151 4 Cl s
# 90 -0.176505 4 Cl s 109 0.102089 4 Cl s
# 130 -0.098099 5 O s 60 -0.091496 3 C s
# 89 0.086445 4 Cl s 35 0.084393 2 C s
#
# Vector 14 Occ=2.000000D+00 E=-7.710802D-01
# MO Center= 1.3D-01, -2.3D-01, 1.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -0.323525 4 Cl s 35 0.308969 2 C s
# 6 0.223140 1 C s 91 0.180618 4 Cl s
# 64 0.164288 3 C s 43 -0.158172 2 C s
# 93 -0.140199 4 Cl s 130 -0.137633 5 O s
# 159 -0.111983 6 O s 31 -0.109183 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-6.893344D-01
# MO Center= 4.3D-01, -2.9D-01, -1.2D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.316390 1 C s 64 -0.290241 3 C s
# 92 0.226530 4 Cl s 91 -0.128265 4 Cl s
# 93 0.125089 4 Cl s 159 -0.122107 6 O s
# 68 -0.113313 3 C s 2 -0.110153 1 C s
# 38 -0.109827 2 C pz 60 0.100114 3 C s
#
# Vector 16 Occ=2.000000D+00 E=-6.236807D-01
# MO Center= -1.7D-01, -4.9D-01, 4.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.247303 2 C s 64 -0.217303 3 C s
# 43 -0.187117 2 C s 92 0.161300 4 Cl s
# 6 -0.150351 1 C s 131 0.142670 5 O px
# 132 -0.129107 5 O py 93 0.104944 4 Cl s
# 135 0.100085 5 O px 127 0.097062 5 O px
#
# Vector 17 Occ=2.000000D+00 E=-5.416281D-01
# MO Center= -1.7D-02, -9.2D-01, -8.5D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 160 0.221503 6 O px 156 0.153462 6 O px
# 164 0.152640 6 O px 43 0.131703 2 C s
# 244 -0.127831 13 H s 8 -0.121943 1 C py
# 132 -0.116779 5 O py 9 -0.110506 1 C pz
# 37 -0.105923 2 C py 243 -0.104987 13 H s
#
# Vector 18 Occ=2.000000D+00 E=-5.068155D-01
# MO Center= -1.5D-01, -5.2D-01, -1.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 -0.162377 5 O px 36 0.155889 2 C px
# 132 0.130258 5 O py 135 -0.130149 5 O px
# 234 0.111232 12 H s 127 -0.110454 5 O px
# 32 0.107127 2 C px 194 -0.103021 8 H s
# 8 -0.100650 1 C py 35 0.098563 2 C s
#
# Vector 19 Occ=2.000000D+00 E=-4.963596D-01
# MO Center= 5.2D-02, -3.5D-01, 4.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.187551 3 C px 214 0.146625 10 H s
# 14 -0.134999 1 C s 61 0.132869 3 C px
# 37 -0.126895 2 C py 134 0.122565 5 O s
# 69 0.115266 3 C px 38 -0.113598 2 C pz
# 43 0.111867 2 C s 132 -0.111865 5 O py
#
# Vector 20 Occ=2.000000D+00 E=-4.624457D-01
# MO Center= 2.1D-01, -6.4D-01, -8.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 162 -0.169792 6 O pz 8 0.160339 1 C py
# 7 0.157236 1 C px 166 -0.141394 6 O pz
# 38 0.122476 2 C pz 104 0.118005 4 Cl py
# 158 -0.115647 6 O pz 184 0.114453 7 H s
# 3 0.111646 1 C px 4 0.110670 1 C py
#
# Vector 21 Occ=2.000000D+00 E=-4.542794D-01
# MO Center= 1.7D-01, -1.9D-01, 6.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 67 0.175457 3 C pz 224 0.168278 11 H s
# 65 -0.134625 3 C px 223 0.127360 11 H s
# 63 0.121591 3 C pz 103 -0.121709 4 Cl px
# 43 0.117956 2 C s 71 0.118074 3 C pz
# 163 -0.108488 6 O s 160 -0.105738 6 O px
#
# Vector 22 Occ=2.000000D+00 E=-4.336990D-01
# MO Center= 5.4D-01, -2.5D-01, -3.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.206355 4 Cl py 161 0.185082 6 O py
# 165 0.154741 6 O py 7 -0.140352 1 C px
# 9 -0.136784 1 C pz 184 -0.136913 7 H s
# 95 -0.134158 4 Cl py 157 0.126182 6 O py
# 66 -0.124383 3 C py 65 0.115337 3 C px
#
# Vector 23 Occ=2.000000D+00 E=-4.032905D-01
# MO Center= -2.3D-01, -3.8D-02, 3.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 0.281677 4 Cl py 131 0.188057 5 O px
# 95 -0.182469 4 Cl py 135 0.161133 5 O px
# 101 0.136059 4 Cl py 107 0.132709 4 Cl py
# 127 0.128320 5 O px 93 0.123399 4 Cl s
# 67 0.119775 3 C pz 161 -0.112788 6 O py
#
# Vector 24 Occ=2.000000D+00 E=-3.687545D-01
# MO Center= 6.5D-02, -8.6D-01, -6.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.296866 2 C s 162 -0.210332 6 O pz
# 166 -0.191518 6 O pz 72 -0.178942 3 C s
# 37 -0.149146 2 C py 204 0.146560 9 H s
# 158 -0.145110 6 O pz 163 0.121702 6 O s
# 160 0.117617 6 O px 105 0.116806 4 Cl pz
#
# Vector 25 Occ=2.000000D+00 E=-3.599001D-01
# MO Center= -3.9D-01, -7.4D-01, -3.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 132 0.187152 5 O py 136 0.160672 5 O py
# 133 0.147054 5 O pz 160 -0.141057 6 O px
# 137 0.136902 5 O pz 134 -0.133325 5 O s
# 131 0.132570 5 O px 128 0.131459 5 O py
# 163 -0.129645 6 O s 135 0.123058 5 O px
#
# Vector 26 Occ=2.000000D+00 E=-3.268264D-01
# MO Center= -9.4D-02, 1.1D+00, 6.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.517251 2 C s 105 0.418676 4 Cl pz
# 108 0.299056 4 Cl pz 72 -0.261429 3 C s
# 96 -0.260848 4 Cl pz 102 0.197339 4 Cl pz
# 14 -0.186547 1 C s 103 0.175487 4 Cl px
# 133 0.146776 5 O pz 104 0.145618 4 Cl py
#
# Vector 27 Occ=2.000000D+00 E=-3.226443D-01
# MO Center= -1.7D-02, 3.0D-01, -1.0D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.306634 4 Cl px 105 -0.228741 4 Cl pz
# 106 0.216158 4 Cl px 94 -0.190801 4 Cl px
# 161 -0.177431 6 O py 108 -0.167586 4 Cl pz
# 165 -0.164332 6 O py 133 0.159754 5 O pz
# 137 0.160180 5 O pz 100 0.144520 4 Cl px
#
# Vector 28 Occ=2.000000D+00 E=-3.153645D-01
# MO Center= -1.9D-01, 4.5D-01, 3.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.373140 4 Cl px 106 0.268072 4 Cl px
# 94 -0.231032 4 Cl px 133 -0.228363 5 O pz
# 137 -0.223868 5 O pz 43 0.185417 2 C s
# 72 -0.178361 3 C s 100 0.175031 4 Cl px
# 129 -0.158037 5 O pz 161 0.112612 6 O py
#
# Vector 29 Occ=2.000000D+00 E=-2.867888D-01
# MO Center= -4.0D-02, -7.4D-01, -8.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.278475 2 C s 166 0.224097 6 O pz
# 162 0.220148 6 O pz 105 0.191415 4 Cl pz
# 161 -0.187232 6 O py 137 -0.184194 5 O pz
# 165 -0.183133 6 O py 133 -0.179722 5 O pz
# 14 -0.153266 1 C s 158 0.153042 6 O pz
#
# Vector 30 Occ=0.000000D+00 E=-1.386646D-02
# MO Center= -4.9D-01, 5.9D-01, -2.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.254405 1 C s 109 1.732886 4 Cl s
# 72 -1.258869 3 C s 196 -1.132515 8 H s
# 74 -0.895402 3 C py 111 -0.809790 4 Cl py
# 206 -0.721111 9 H s 43 -0.578696 2 C s
# 246 -0.539542 13 H s 236 -0.513654 12 H s
#
# Vector 31 Occ=0.000000D+00 E=-6.513664D-03
# MO Center= 6.9D-01, -3.9D-01, 1.4D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.257367 3 C s 14 2.824781 1 C s
# 43 -2.416978 2 C s 109 -1.518680 4 Cl s
# 226 -1.363966 11 H s 45 -1.261009 2 C py
# 206 -1.090128 9 H s 216 -0.824069 10 H s
# 68 0.603443 3 C s 111 0.560037 4 Cl py
#
# Vector 32 Occ=0.000000D+00 E= 9.026775D-03
# MO Center= -1.2D-01, -3.7D-01, -4.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.758497 1 C s 43 -1.928578 2 C s
# 45 -1.385539 2 C py 216 1.229791 10 H s
# 226 1.235154 11 H s 246 -1.207956 13 H s
# 206 -0.970092 9 H s 72 -0.640983 3 C s
# 196 -0.610030 8 H s 16 0.606440 1 C py
#
# Vector 33 Occ=0.000000D+00 E= 1.614047D-02
# MO Center= 8.5D-01, -2.6D-01, -3.5D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.105207 1 C s 43 -4.330653 2 C s
# 186 -2.190725 7 H s 226 1.541451 11 H s
# 216 -1.515828 10 H s 73 1.303073 3 C px
# 196 -1.129821 8 H s 46 0.995143 2 C pz
# 17 0.981230 1 C pz 236 0.978661 12 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.780634D-02
# MO Center= -1.2D-01, -9.6D-01, -3.6D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 206 3.943464 9 H s 43 -2.728807 2 C s
# 45 2.037487 2 C py 196 -1.460851 8 H s
# 72 1.392362 3 C s 236 -1.097912 12 H s
# 14 1.091743 1 C s 46 -0.979088 2 C pz
# 109 -0.923978 4 Cl s 205 0.716169 9 H s
#
# Vector 35 Occ=0.000000D+00 E= 4.058975D-02
# MO Center= -5.1D-02, 1.8D-01, 3.6D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.185025 2 C s 14 -8.888667 1 C s
# 72 -5.211639 3 C s 226 3.778564 11 H s
# 196 3.687218 8 H s 45 2.922233 2 C py
# 216 -2.264516 10 H s 73 2.069304 3 C px
# 15 1.972549 1 C px 236 -1.930478 12 H s
#
# Vector 36 Occ=0.000000D+00 E= 4.303215D-02
# MO Center= 1.0D+00, -1.8D-01, 4.2D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -11.028146 3 C s 43 10.116175 2 C s
# 216 4.220475 10 H s 75 2.865298 3 C pz
# 186 -2.701937 7 H s 246 1.751286 13 H s
# 45 1.734207 2 C py 226 -1.677615 11 H s
# 109 1.361395 4 Cl s 15 1.154991 1 C px
#
# Vector 37 Occ=0.000000D+00 E= 5.107485D-02
# MO Center= 7.1D-01, -2.1D-01, -3.2D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.541723 2 C s 206 -4.255705 9 H s
# 196 -3.853706 8 H s 186 3.680225 7 H s
# 226 3.391750 11 H s 72 -3.316213 3 C s
# 14 -2.775764 1 C s 17 -2.069084 1 C pz
# 45 -2.022367 2 C py 16 1.255791 1 C py
#
# Vector 38 Occ=0.000000D+00 E= 6.565692D-02
# MO Center= 1.8D-01, -5.3D-02, -1.9D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.501622 3 C s 14 4.241926 1 C s
# 15 -2.454675 1 C px 44 2.416745 2 C px
# 46 1.944702 2 C pz 45 1.717686 2 C py
# 75 1.575112 3 C pz 186 1.455479 7 H s
# 196 -1.436556 8 H s 167 -1.406895 6 O s
#
# Vector 39 Occ=0.000000D+00 E= 7.324256D-02
# MO Center= 4.3D-01, 8.9D-01, 1.1D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.444558 3 C s 43 -7.341416 2 C s
# 109 -4.315393 4 Cl s 111 2.276977 4 Cl py
# 75 -1.717516 3 C pz 73 -1.594261 3 C px
# 226 -1.455788 11 H s 216 -1.409371 10 H s
# 74 1.364436 3 C py 206 1.193578 9 H s
#
# Vector 40 Occ=0.000000D+00 E= 8.409277D-02
# MO Center= 2.2D-01, -2.7D-01, -2.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.245900 2 C s 14 -7.718526 1 C s
# 72 -5.273168 3 C s 45 4.766885 2 C py
# 17 -2.978094 1 C pz 138 -2.806482 5 O s
# 206 2.810786 9 H s 15 2.217366 1 C px
# 246 -2.116409 13 H s 73 2.008243 3 C px
#
# Vector 41 Occ=0.000000D+00 E= 9.440545D-02
# MO Center= -3.4D-02, 2.9D-01, 7.9D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.991609 1 C s 43 -4.524725 2 C s
# 17 3.564071 1 C pz 15 -3.243287 1 C px
# 109 2.328689 4 Cl s 75 2.206805 3 C pz
# 45 -2.151668 2 C py 206 -2.092857 9 H s
# 72 -2.041762 3 C s 167 -1.988715 6 O s
#
# Vector 42 Occ=0.000000D+00 E= 9.730312D-02
# MO Center= 1.0D-01, -5.7D-01, -4.0D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.770849 2 C s 14 -16.356811 1 C s
# 72 -11.688392 3 C s 75 4.709828 3 C pz
# 216 -3.321459 10 H s 45 3.274055 2 C py
# 186 2.993004 7 H s 73 2.800003 3 C px
# 167 2.723778 6 O s 16 2.649022 1 C py
#
# Vector 43 Occ=0.000000D+00 E= 1.038551D-01
# MO Center= 1.5D-01, -1.9D-01, 3.2D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -5.253838 3 C s 14 5.114300 1 C s
# 186 4.670427 7 H s 206 -4.064368 9 H s
# 15 -3.158976 1 C px 43 2.921300 2 C s
# 46 2.688820 2 C pz 17 2.501938 1 C pz
# 216 -2.250521 10 H s 109 2.184568 4 Cl s
#
# Vector 44 Occ=0.000000D+00 E= 1.109237D-01
# MO Center= 4.5D-01, 3.2D-01, 4.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.184254 2 C s 14 -3.068772 1 C s
# 206 -2.732188 9 H s 45 -2.669306 2 C py
# 16 2.550964 1 C py 46 -1.867286 2 C pz
# 72 1.640735 3 C s 74 -1.604384 3 C py
# 109 1.576781 4 Cl s 226 -1.534343 11 H s
#
# Vector 45 Occ=0.000000D+00 E= 1.145460D-01
# MO Center= -4.0D-01, 1.2D+00, 5.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.558430 3 C s 43 -4.005753 2 C s
# 44 -3.006880 2 C px 14 2.676144 1 C s
# 236 -2.102442 12 H s 110 -2.014428 4 Cl px
# 45 -1.915218 2 C py 73 1.639379 3 C px
# 112 -1.630458 4 Cl pz 206 -1.420253 9 H s
#
# Vector 46 Occ=0.000000D+00 E= 1.202856D-01
# MO Center= -7.6D-02, -1.0D+00, -4.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 18.193371 3 C s 43 -14.500448 2 C s
# 46 -7.963972 2 C pz 45 -7.452243 2 C py
# 74 -4.626316 3 C py 186 -3.885162 7 H s
# 206 -3.860843 9 H s 73 -3.497689 3 C px
# 15 2.823259 1 C px 14 2.540056 1 C s
#
# Vector 47 Occ=0.000000D+00 E= 1.214136D-01
# MO Center= 8.3D-01, -9.3D-01, 4.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.116123 2 C s 46 5.619881 2 C pz
# 216 -3.975768 10 H s 14 2.852875 1 C s
# 73 2.859868 3 C px 72 -2.792854 3 C s
# 206 -2.621471 9 H s 74 2.483333 3 C py
# 16 -2.069271 1 C py 186 -1.844264 7 H s
#
# Vector 48 Occ=0.000000D+00 E= 1.312620D-01
# MO Center= 7.8D-01, 3.0D-01, -6.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.803029 1 C s 196 -7.158902 8 H s
# 206 4.951202 9 H s 43 -4.846457 2 C s
# 109 4.617501 4 Cl s 45 3.437291 2 C py
# 74 -3.053932 3 C py 186 -2.794195 7 H s
# 72 -2.608755 3 C s 16 2.590973 1 C py
#
# Vector 49 Occ=0.000000D+00 E= 1.344499D-01
# MO Center= 9.2D-01, -2.7D-01, 9.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.877749 1 C s 72 -7.436706 3 C s
# 43 -7.268392 2 C s 73 6.715431 3 C px
# 226 5.607976 11 H s 216 -5.116614 10 H s
# 44 -4.699420 2 C px 196 4.616566 8 H s
# 186 -4.406905 7 H s 17 4.215091 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 1.419377D-01
# MO Center= -1.8D-01, 3.5D-01, -2.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 28.623054 1 C s 43 -11.641500 2 C s
# 46 10.511702 2 C pz 196 -7.805393 8 H s
# 72 -6.960677 3 C s 15 -5.577144 1 C px
# 45 -5.406455 2 C py 74 4.755322 3 C py
# 206 -3.816545 9 H s 167 -2.665648 6 O s
#
# Vector 51 Occ=0.000000D+00 E= 1.499269D-01
# MO Center= -1.3D-01, -6.7D-01, 1.3D+00, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.633389 2 C s 14 -21.278033 1 C s
# 72 -13.674357 3 C s 226 8.077872 11 H s
# 206 -6.614921 9 H s 17 -6.362943 1 C pz
# 109 5.468970 4 Cl s 44 5.349832 2 C px
# 45 -4.364144 2 C py 46 -3.663677 2 C pz
#
# Vector 52 Occ=0.000000D+00 E= 1.537731D-01
# MO Center= 9.2D-01, -5.7D-01, 2.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 39.097366 3 C s 43 -28.844822 2 C s
# 75 -8.139210 3 C pz 216 -7.036705 10 H s
# 109 -6.671482 4 Cl s 14 -6.263505 1 C s
# 46 -6.281052 2 C pz 45 -6.235381 2 C py
# 186 6.139521 7 H s 15 -4.309673 1 C px
#
# Vector 53 Occ=0.000000D+00 E= 1.665301D-01
# MO Center= 1.8D-01, -5.4D-01, -3.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.139518 1 C s 43 -19.172538 2 C s
# 72 -8.265061 3 C s 46 8.038214 2 C pz
# 109 6.499057 4 Cl s 45 -5.124089 2 C py
# 17 5.032890 1 C pz 138 4.447527 5 O s
# 75 3.415609 3 C pz 15 -2.985186 1 C px
#
# Vector 54 Occ=0.000000D+00 E= 1.757633D-01
# MO Center= 4.1D-01, -1.5D-01, 3.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 44.867324 2 C s 14 -25.032478 1 C s
# 109 -12.019583 4 Cl s 74 8.902109 3 C py
# 44 8.719513 2 C px 17 -6.752753 1 C pz
# 72 -5.339922 3 C s 196 -5.115577 8 H s
# 75 4.470210 3 C pz 10 -4.090339 1 C s
#
# Vector 55 Occ=0.000000D+00 E= 1.813314D-01
# MO Center= 3.7D-01, -4.8D-02, 1.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 -10.332813 4 Cl s 72 10.093668 3 C s
# 43 -5.551717 2 C s 74 3.611609 3 C py
# 111 3.280197 4 Cl py 206 3.044830 9 H s
# 39 -2.699714 2 C s 73 -2.208202 3 C px
# 14 2.191613 1 C s 93 2.173702 4 Cl s
#
# Vector 56 Occ=0.000000D+00 E= 1.848671D-01
# MO Center= 1.3D-01, -8.9D-01, -8.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.664285 2 C s 72 -12.758720 3 C s
# 14 -11.275888 1 C s 45 5.987945 2 C py
# 186 -5.044562 7 H s 15 4.062237 1 C px
# 196 3.543641 8 H s 216 2.837488 10 H s
# 17 -2.671407 1 C pz 206 2.660380 9 H s
#
# Vector 57 Occ=0.000000D+00 E= 2.035443D-01
# MO Center= -3.4D-01, -4.9D-01, -1.4D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.371198 2 C s 72 -16.296333 3 C s
# 14 -7.237605 1 C s 45 4.728914 2 C py
# 73 4.389400 3 C px 75 3.721214 3 C pz
# 15 3.666946 1 C px 196 3.514125 8 H s
# 46 3.369074 2 C pz 216 -2.724817 10 H s
#
# Vector 58 Occ=0.000000D+00 E= 2.153140D-01
# MO Center= 9.3D-03, -9.9D-01, -1.0D+00, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 36.484396 2 C s 72 -13.630945 3 C s
# 14 -11.361078 1 C s 109 -7.412564 4 Cl s
# 74 6.331800 3 C py 45 5.871649 2 C py
# 10 4.418638 1 C s 44 4.308794 2 C px
# 75 4.167513 3 C pz 17 -2.582841 1 C pz
#
# Vector 59 Occ=0.000000D+00 E= 2.267446D-01
# MO Center= 7.0D-02, -5.1D-01, -4.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.303871 3 C s 43 -10.753516 2 C s
# 45 -5.171663 2 C py 46 -4.723022 2 C pz
# 39 4.586257 2 C s 74 -4.291325 3 C py
# 75 -3.649845 3 C pz 109 3.602018 4 Cl s
# 138 -2.704598 5 O s 245 -2.305949 13 H s
#
# Vector 60 Occ=0.000000D+00 E= 2.276072D-01
# MO Center= -3.5D-01, -4.3D-01, -4.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 27.629920 1 C s 43 -22.166582 2 C s
# 46 9.669345 2 C pz 109 -6.413876 4 Cl s
# 17 5.652735 1 C pz 72 4.015928 3 C s
# 74 3.268784 3 C py 39 3.093518 2 C s
# 235 3.000334 12 H s 15 -2.848384 1 C px
#
# Vector 61 Occ=0.000000D+00 E= 2.363190D-01
# MO Center= -2.8D-02, -3.5D-01, -7.9D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.308489 2 C s 72 -14.396005 3 C s
# 14 -6.858537 1 C s 73 6.181157 3 C px
# 46 5.346783 2 C pz 226 4.186913 11 H s
# 216 -3.810260 10 H s 10 -3.236578 1 C s
# 74 3.236113 3 C py 109 2.992083 4 Cl s
#
# Vector 62 Occ=0.000000D+00 E= 2.537193D-01
# MO Center= 3.7D-01, -2.4D-01, 5.8D-02, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 24.958633 1 C s 43 -20.870568 2 C s
# 68 5.667205 3 C s 109 5.542876 4 Cl s
# 45 -4.954577 2 C py 39 -4.783861 2 C s
# 17 4.443464 1 C pz 75 3.858745 3 C pz
# 226 -3.409337 11 H s 72 3.118957 3 C s
#
# Vector 63 Occ=0.000000D+00 E= 2.551744D-01
# MO Center= -3.0D-01, -7.1D-01, -4.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.805509 3 C s 43 -12.952073 2 C s
# 45 -5.464186 2 C py 109 -5.000461 4 Cl s
# 75 -4.377771 3 C pz 14 3.852149 1 C s
# 44 -3.124906 2 C px 206 -2.725859 9 H s
# 140 2.403213 5 O py 215 -2.045501 10 H s
#
# Vector 64 Occ=0.000000D+00 E= 2.702834D-01
# MO Center= 1.8D-01, -9.6D-01, -3.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 25.254571 1 C s 72 -17.832703 3 C s
# 46 8.507350 2 C pz 43 -6.554741 2 C s
# 17 6.422138 1 C pz 45 -5.945994 2 C py
# 206 -5.565291 9 H s 109 4.145720 4 Cl s
# 75 3.825164 3 C pz 167 -3.240937 6 O s
#
# Vector 65 Occ=0.000000D+00 E= 2.719162D-01
# MO Center= -2.5D-01, -4.3D-01, -5.6D-01, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.695184 3 C s 14 -11.249967 1 C s
# 45 -4.266124 2 C py 43 -4.173412 2 C s
# 195 3.778400 8 H s 109 -3.549135 4 Cl s
# 75 -3.044855 3 C pz 235 3.041392 12 H s
# 15 2.968842 1 C px 196 2.974984 8 H s
#
# Vector 66 Occ=0.000000D+00 E= 2.860075D-01
# MO Center= 4.3D-01, -6.9D-01, -3.5D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -48.426953 3 C s 43 44.914222 2 C s
# 109 11.998329 4 Cl s 75 6.052522 3 C pz
# 44 5.369154 2 C px 17 -4.860736 1 C pz
# 46 4.698998 2 C pz 196 -4.618995 8 H s
# 45 4.501915 2 C py 68 -4.021863 3 C s
#
# Vector 67 Occ=0.000000D+00 E= 2.960069D-01
# MO Center= 4.6D-01, -8.4D-01, -6.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.236318 3 C s 109 -12.261877 4 Cl s
# 14 -9.819194 1 C s 44 6.720772 2 C px
# 15 -6.560797 1 C px 74 6.422912 3 C py
# 186 6.353859 7 H s 17 -5.976362 1 C pz
# 43 5.522397 2 C s 196 -4.377498 8 H s
#
# Vector 68 Occ=0.000000D+00 E= 3.153039D-01
# MO Center= -1.2D-01, -8.7D-01, 6.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.987619 3 C s 109 -10.277294 4 Cl s
# 45 5.430937 2 C py 46 -5.344849 2 C pz
# 206 5.087190 9 H s 39 -3.551831 2 C s
# 44 3.555913 2 C px 215 -3.398899 10 H s
# 111 3.097002 4 Cl py 185 -2.907705 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 3.369800D-01
# MO Center= 1.9D-01, -1.4D+00, -7.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 30.078622 1 C s 43 -21.739285 2 C s
# 45 7.221544 2 C py 186 -6.988147 7 H s
# 46 6.278780 2 C pz 16 -5.754078 1 C py
# 206 5.124488 9 H s 167 -4.907196 6 O s
# 138 -4.400465 5 O s 226 -3.893875 11 H s
#
# Vector 70 Occ=0.000000D+00 E= 3.446450D-01
# MO Center= -4.3D-01, -1.5D+00, -2.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.344804 2 C s 72 11.162561 3 C s
# 167 -7.919098 6 O s 46 -7.034172 2 C pz
# 138 -6.485567 5 O s 14 -5.804739 1 C s
# 206 -4.039266 9 H s 109 -3.861485 4 Cl s
# 205 -3.865083 9 H s 39 2.651860 2 C s
#
# Vector 71 Occ=0.000000D+00 E= 3.533077D-01
# MO Center= -4.3D-01, -8.5D-01, -6.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.495125 2 C s 14 -11.999433 1 C s
# 167 11.635704 6 O s 72 -9.692080 3 C s
# 45 8.924877 2 C py 245 -6.508017 13 H s
# 15 6.338103 1 C px 109 -4.878185 4 Cl s
# 10 -4.228864 1 C s 75 3.877258 3 C pz
#
# Vector 72 Occ=0.000000D+00 E= 3.731912D-01
# MO Center= -5.3D-01, -2.3D-01, -1.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.893246 2 C s 138 -14.750062 5 O s
# 14 -14.516715 1 C s 45 8.985877 2 C py
# 109 -6.483598 4 Cl s 235 5.887841 12 H s
# 206 5.686311 9 H s 39 5.490900 2 C s
# 73 -5.028219 3 C px 140 -4.234382 5 O py
#
# Vector 73 Occ=0.000000D+00 E= 3.847498D-01
# MO Center= 1.7D-01, 1.3D+00, 6.3D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.942790 2 C s 72 -8.284056 3 C s
# 14 7.959697 1 C s 46 4.569594 2 C pz
# 43 -3.902922 2 C s 45 -2.847178 2 C py
# 35 -2.624216 2 C s 44 2.609394 2 C px
# 74 2.391320 3 C py 196 -2.305954 8 H s
#
# Vector 74 Occ=0.000000D+00 E= 3.991346D-01
# MO Center= 2.4D-02, 6.2D-01, 5.3D-02, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.559041 1 C s 72 5.538400 3 C s
# 39 4.866607 2 C s 138 -4.683437 5 O s
# 196 -3.848587 8 H s 15 -3.545006 1 C px
# 109 -3.433496 4 Cl s 68 -3.220064 3 C s
# 46 3.187636 2 C pz 167 -2.646415 6 O s
#
# Vector 75 Occ=0.000000D+00 E= 4.123367D-01
# MO Center= 1.8D-01, 8.5D-01, 6.0D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.253931 1 C s 45 -8.107829 2 C py
# 43 -7.820627 2 C s 196 -5.273336 8 H s
# 73 -5.167371 3 C px 206 -4.741581 9 H s
# 15 -4.016627 1 C px 16 3.972769 1 C py
# 39 3.868129 2 C s 10 3.634960 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 4.296169D-01
# MO Center= 9.2D-02, 6.1D-01, 4.4D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.735263 2 C s 109 -7.721212 4 Cl s
# 14 -6.404306 1 C s 72 5.039512 3 C s
# 45 4.160137 2 C py 68 4.064435 3 C s
# 138 -3.976160 5 O s 74 3.205948 3 C py
# 215 -2.984544 10 H s 206 2.509501 9 H s
#
# Vector 77 Occ=0.000000D+00 E= 4.410099D-01
# MO Center= 1.5D-01, 6.5D-01, 6.0D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.391429 2 C s 43 -7.082617 2 C s
# 68 -6.383199 3 C s 72 5.258560 3 C s
# 10 -4.467412 1 C s 75 -3.079481 3 C pz
# 46 -2.803933 2 C pz 235 -2.623383 12 H s
# 138 2.372572 5 O s 74 -2.270738 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 4.573525D-01
# MO Center= 1.9D-01, 9.7D-01, 6.7D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.778366 1 C s 43 -11.455126 2 C s
# 72 -9.385589 3 C s 109 8.505212 4 Cl s
# 68 -5.564654 3 C s 10 4.067487 1 C s
# 45 -3.702497 2 C py 167 -3.161227 6 O s
# 138 2.761093 5 O s 196 -2.279138 8 H s
#
# Vector 79 Occ=0.000000D+00 E= 4.664889D-01
# MO Center= 2.7D-01, 7.5D-01, 1.8D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.344041 2 C s 68 -3.013911 3 C s
# 226 2.567677 11 H s 138 -2.352318 5 O s
# 73 2.319294 3 C px 167 -2.185308 6 O s
# 235 2.107256 12 H s 14 1.776999 1 C s
# 108 1.772304 4 Cl pz 134 1.774449 5 O s
#
# Vector 80 Occ=0.000000D+00 E= 4.691752D-01
# MO Center= -5.2D-01, 1.2D+00, 5.5D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.064529 2 C s 72 -10.370674 3 C s
# 68 -5.149001 3 C s 14 -4.843949 1 C s
# 138 -4.092133 5 O s 45 3.248623 2 C py
# 235 3.026948 12 H s 75 2.888008 3 C pz
# 109 2.616504 4 Cl s 15 2.580418 1 C px
#
# Vector 81 Occ=0.000000D+00 E= 4.764993D-01
# MO Center= 2.2D-01, -4.5D-01, -2.1D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.868791 1 C s 10 12.585386 1 C s
# 43 -12.305616 2 C s 167 -6.951744 6 O s
# 39 -5.954413 2 C s 68 -4.524330 3 C s
# 196 -4.175207 8 H s 6 -3.736403 1 C s
# 195 -3.125942 8 H s 16 2.892039 1 C py
#
# Vector 82 Occ=0.000000D+00 E= 5.009123D-01
# MO Center= 5.3D-01, 4.9D-01, 3.3D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.890521 2 C s 14 -10.822999 1 C s
# 72 -9.489278 3 C s 68 -6.613474 3 C s
# 109 4.740255 4 Cl s 10 -3.784879 1 C s
# 17 -3.624502 1 C pz 226 3.114280 11 H s
# 45 3.097670 2 C py 225 2.971389 11 H s
#
# Vector 83 Occ=0.000000D+00 E= 5.153744D-01
# MO Center= 3.5D-01, -3.9D-01, 3.8D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.671868 3 C s 43 -22.695388 2 C s
# 45 -5.016136 2 C py 14 4.663908 1 C s
# 39 3.955682 2 C s 109 -3.551138 4 Cl s
# 42 3.277661 2 C pz 46 -3.100406 2 C pz
# 10 2.963459 1 C s 73 -2.658136 3 C px
#
# Vector 84 Occ=0.000000D+00 E= 5.302596D-01
# MO Center= 3.9D-01, -2.5D-01, 1.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.134031 2 C s 14 -14.188768 1 C s
# 72 -10.579809 3 C s 10 -10.475612 1 C s
# 68 -6.141620 3 C s 39 5.241953 2 C s
# 45 4.236094 2 C py 109 -4.140542 4 Cl s
# 138 -3.807572 5 O s 74 3.236151 3 C py
#
# Vector 85 Occ=0.000000D+00 E= 5.335212D-01
# MO Center= 1.2D-02, -4.6D-01, -1.5D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.880110 2 C s 14 -10.691413 1 C s
# 10 -9.827463 1 C s 72 -8.086895 3 C s
# 45 4.005965 2 C py 235 -3.891065 12 H s
# 39 3.328360 2 C s 6 2.601403 1 C s
# 93 -2.449535 4 Cl s 245 2.443466 13 H s
#
# Vector 86 Occ=0.000000D+00 E= 5.450801D-01
# MO Center= 4.8D-01, -2.7D-01, 4.2D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.604743 1 C s 68 4.992695 3 C s
# 43 -4.598180 2 C s 39 4.386046 2 C s
# 72 -4.338801 3 C s 10 -3.512848 1 C s
# 245 -2.920194 13 H s 93 2.886550 4 Cl s
# 216 2.831102 10 H s 235 -2.622492 12 H s
#
# Vector 87 Occ=0.000000D+00 E= 5.522850D-01
# MO Center= 3.5D-01, -3.2D-01, -8.2D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.878126 2 C s 72 -10.247192 3 C s
# 14 -8.866457 1 C s 39 7.358274 2 C s
# 45 5.079838 2 C py 109 -4.326766 4 Cl s
# 68 -3.796943 3 C s 185 -3.061380 7 H s
# 138 -2.994159 5 O s 74 2.661625 3 C py
#
# Vector 88 Occ=0.000000D+00 E= 5.590521D-01
# MO Center= 1.4D-01, -3.5D-01, 2.1D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 14.024544 2 C s 14 -9.877065 1 C s
# 39 -7.936264 2 C s 10 6.871274 1 C s
# 109 -5.511753 4 Cl s 45 4.836759 2 C py
# 138 -3.355122 5 O s 42 3.303281 2 C pz
# 72 -3.046911 3 C s 15 2.869314 1 C px
#
# Vector 89 Occ=0.000000D+00 E= 5.819525D-01
# MO Center= 5.5D-01, -1.3D-01, -8.1D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.122987 1 C s 39 6.346707 2 C s
# 10 6.202992 1 C s 68 -6.111609 3 C s
# 109 5.347285 4 Cl s 72 -4.961081 3 C s
# 43 -4.823214 2 C s 13 -4.130342 1 C pz
# 195 -3.584846 8 H s 167 -2.716105 6 O s
#
# Vector 90 Occ=0.000000D+00 E= 5.865934D-01
# MO Center= -3.5D-02, -2.2D-01, 7.1D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.412896 3 C s 43 -11.177522 2 C s
# 68 8.674272 3 C s 109 -6.507108 4 Cl s
# 45 -4.694114 2 C py 225 -4.532089 11 H s
# 235 4.307728 12 H s 10 -4.219596 1 C s
# 93 -4.079049 4 Cl s 215 -3.846314 10 H s
#
# Vector 91 Occ=0.000000D+00 E= 6.006874D-01
# MO Center= 2.4D-02, -5.0D-01, 5.0D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.458533 3 C s 68 9.873687 3 C s
# 39 -9.322746 2 C s 45 7.672935 2 C py
# 43 6.212190 2 C s 93 -5.418835 4 Cl s
# 14 -4.975415 1 C s 109 -4.746368 4 Cl s
# 138 -4.722178 5 O s 46 -4.674162 2 C pz
#
# Vector 92 Occ=0.000000D+00 E= 6.091916D-01
# MO Center= 6.5D-01, -4.6D-01, 1.7D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.501352 1 C s 10 10.763321 1 C s
# 43 -6.034767 2 C s 215 3.611250 10 H s
# 185 -3.502840 7 H s 225 -2.933221 11 H s
# 245 -2.672541 13 H s 196 -2.594754 8 H s
# 69 -2.515564 3 C px 73 -2.470123 3 C px
#
# Vector 93 Occ=0.000000D+00 E= 6.211209D-01
# MO Center= 1.0D-01, -2.9D-01, 1.3D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 26.938960 2 C s 39 11.285995 2 C s
# 72 -10.870427 3 C s 14 -7.660425 1 C s
# 205 -5.898669 9 H s 10 -5.059455 1 C s
# 93 -4.150065 4 Cl s 206 -3.723891 9 H s
# 109 3.365872 4 Cl s 138 -3.055975 5 O s
#
# Vector 94 Occ=0.000000D+00 E= 6.318303D-01
# MO Center= 3.4D-01, -7.1D-02, -1.4D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.483113 1 C s 43 -13.484092 2 C s
# 68 6.255168 3 C s 46 6.092911 2 C pz
# 93 5.671393 4 Cl s 17 4.508759 1 C pz
# 72 -4.216623 3 C s 109 -3.512430 4 Cl s
# 42 -3.490569 2 C pz 75 3.316260 3 C pz
#
# Vector 95 Occ=0.000000D+00 E= 6.485595D-01
# MO Center= 3.3D-01, -5.3D-01, -3.0D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -18.510403 3 C s 43 18.014674 2 C s
# 109 6.257555 4 Cl s 14 -4.210466 1 C s
# 68 -3.982584 3 C s 215 3.891878 10 H s
# 75 3.679524 3 C pz 44 3.248443 2 C px
# 138 -2.876899 5 O s 11 -2.619403 1 C px
#
# Vector 96 Occ=0.000000D+00 E= 6.541335D-01
# MO Center= 1.9D-01, -7.7D-02, -2.9D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.138270 1 C s 39 7.233188 2 C s
# 10 5.056397 1 C s 72 4.999991 3 C s
# 167 -4.963827 6 O s 195 -4.582140 8 H s
# 109 -3.201621 4 Cl s 205 -2.730965 9 H s
# 138 -2.546454 5 O s 13 -2.121306 1 C pz
#
# Vector 97 Occ=0.000000D+00 E= 6.794774D-01
# MO Center= 2.0D-01, -8.8D-03, 2.8D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.805127 1 C s 43 -14.706823 2 C s
# 39 13.164507 2 C s 72 -10.383375 3 C s
# 109 8.676232 4 Cl s 93 -4.514906 4 Cl s
# 17 4.170033 1 C pz 74 -4.104774 3 C py
# 138 -3.640655 5 O s 44 -3.466865 2 C px
#
# Vector 98 Occ=0.000000D+00 E= 6.931890D-01
# MO Center= 1.4D-02, -6.7D-01, -5.3D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.981681 1 C s 167 -9.062056 6 O s
# 138 -7.183683 5 O s 43 6.889833 2 C s
# 68 6.493884 3 C s 14 -4.493751 1 C s
# 6 -4.026740 1 C s 40 -3.963498 2 C px
# 245 3.971612 13 H s 72 3.819979 3 C s
#
# Vector 99 Occ=0.000000D+00 E= 7.097973D-01
# MO Center= 5.1D-02, -3.2D-01, 1.5D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.854361 3 C s 43 -18.600387 2 C s
# 39 15.834099 2 C s 68 -9.381388 3 C s
# 109 -4.866698 4 Cl s 46 -4.559977 2 C pz
# 138 -4.238096 5 O s 35 -4.160600 2 C s
# 14 -4.042970 1 C s 75 -4.060229 3 C pz
#
# Vector 100 Occ=0.000000D+00 E= 7.328495D-01
# MO Center= -1.0D-01, -6.2D-01, -5.1D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.852733 2 C s 72 -6.832031 3 C s
# 14 -6.602254 1 C s 10 4.783651 1 C s
# 39 -3.128418 2 C s 45 2.960674 2 C py
# 235 -2.330521 12 H s 17 -2.286091 1 C pz
# 163 -2.009847 6 O s 42 1.896238 2 C pz
#
# Vector 101 Occ=0.000000D+00 E= 7.542964D-01
# MO Center= 4.7D-02, 1.1D-01, 6.8D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.469776 2 C s 43 -7.493350 2 C s
# 14 6.252211 1 C s 138 -6.100717 5 O s
# 72 4.818191 3 C s 167 -3.350369 6 O s
# 10 3.105614 1 C s 235 2.914332 12 H s
# 68 2.532179 3 C s 69 -2.409648 3 C px
#
# Vector 102 Occ=0.000000D+00 E= 8.231804D-01
# MO Center= -3.5D-01, -1.2D-01, 1.3D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.224030 1 C s 39 -10.057330 2 C s
# 68 5.560972 3 C s 14 5.507043 1 C s
# 72 -4.898684 3 C s 43 -4.279919 2 C s
# 6 -2.951838 1 C s 167 -2.543377 6 O s
# 93 -2.514551 4 Cl s 109 2.135944 4 Cl s
#
# Vector 103 Occ=0.000000D+00 E= 8.438340D-01
# MO Center= -7.3D-02, 4.5D-01, 4.2D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.747022 2 C s 72 -7.360630 3 C s
# 93 -6.918852 4 Cl s 138 -4.577505 5 O s
# 45 4.259731 2 C py 41 3.153291 2 C py
# 167 2.933876 6 O s 14 -2.868467 1 C s
# 92 2.698906 4 Cl s 68 2.229148 3 C s
#
# Vector 104 Occ=0.000000D+00 E= 8.583060D-01
# MO Center= 2.8D-01, -3.0D-01, -2.4D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.337825 2 C s 10 -10.690681 1 C s
# 93 -5.447165 4 Cl s 72 -3.639806 3 C s
# 35 -3.240819 2 C s 68 3.253564 3 C s
# 13 -2.683880 1 C pz 6 2.605575 1 C s
# 92 2.019423 4 Cl s 43 1.974808 2 C s
#
# Vector 105 Occ=0.000000D+00 E= 8.674469D-01
# MO Center= 9.4D-03, 9.3D-02, 2.7D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.751527 3 C s 39 -8.543081 2 C s
# 14 4.165203 1 C s 45 -3.580838 2 C py
# 64 -3.395756 3 C s 43 -3.252753 2 C s
# 167 -2.799604 6 O s 41 -2.769175 2 C py
# 71 -2.387267 3 C pz 109 2.161031 4 Cl s
#
# Vector 106 Occ=0.000000D+00 E= 9.067556D-01
# MO Center= 6.4D-02, -7.4D-01, -3.4D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.747808 1 C s 43 -6.033388 2 C s
# 72 6.039113 3 C s 39 -4.227419 2 C s
# 42 3.693146 2 C pz 14 3.587545 1 C s
# 68 -3.367973 3 C s 45 -3.233221 2 C py
# 167 -3.090264 6 O s 6 -3.036225 1 C s
#
# Vector 107 Occ=0.000000D+00 E= 9.243813D-01
# MO Center= -1.1D-01, -4.6D-01, 6.2D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.174488 2 C s 68 -5.458249 3 C s
# 138 -4.835651 5 O s 43 4.057980 2 C s
# 93 4.059996 4 Cl s 10 -3.962658 1 C s
# 45 3.966722 2 C py 109 -2.640163 4 Cl s
# 206 2.380573 9 H s 41 2.363737 2 C py
#
# Vector 108 Occ=0.000000D+00 E= 9.362498D-01
# MO Center= 3.2D-01, -5.7D-01, -5.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.349091 2 C s 72 -5.750190 3 C s
# 14 -4.546877 1 C s 134 -2.705182 5 O s
# 167 2.701130 6 O s 40 -2.283633 2 C px
# 13 2.138955 1 C pz 39 -2.023995 2 C s
# 93 1.856112 4 Cl s 11 1.819105 1 C px
#
# Vector 109 Occ=0.000000D+00 E= 9.852484D-01
# MO Center= -2.6D-01, -9.1D-01, -7.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.408729 2 C s 72 6.263947 3 C s
# 109 -4.973798 4 Cl s 138 -3.889031 5 O s
# 42 -3.221023 2 C pz 10 -2.870863 1 C s
# 13 -2.787030 1 C pz 45 2.699963 2 C py
# 41 2.686217 2 C py 167 -2.615619 6 O s
#
# Vector 110 Occ=0.000000D+00 E= 1.004239D+00
# MO Center= 3.4D-01, -7.4D-01, -5.3D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.774316 1 C s 72 6.027601 3 C s
# 14 4.508984 1 C s 43 -4.028861 2 C s
# 167 -3.612291 6 O s 12 -3.441991 1 C py
# 134 -3.430796 5 O s 68 -3.177912 3 C s
# 40 -2.419994 2 C px 69 2.339877 3 C px
#
# Vector 111 Occ=0.000000D+00 E= 1.030418D+00
# MO Center= -1.6D-01, -4.1D-01, -7.2D-03, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.426841 2 C s 138 -5.877939 5 O s
# 167 -3.066100 6 O s 14 -2.924976 1 C s
# 40 -2.801699 2 C px 68 2.786470 3 C s
# 45 2.631519 2 C py 71 -2.365353 3 C pz
# 41 -2.122712 2 C py 46 -2.080301 2 C pz
#
# Vector 112 Occ=0.000000D+00 E= 1.039986D+00
# MO Center= -4.4D-01, -6.2D-01, -3.6D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.580330 2 C s 14 -8.202418 1 C s
# 39 5.200283 2 C s 10 -4.428561 1 C s
# 46 -3.557059 2 C pz 93 -3.572065 4 Cl s
# 134 -3.010325 5 O s 163 2.774253 6 O s
# 135 -2.443080 5 O px 40 -2.393197 2 C px
#
# Vector 113 Occ=0.000000D+00 E= 1.081088D+00
# MO Center= 5.3D-01, -6.0D-01, -4.4D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.761534 1 C s 43 -4.352984 2 C s
# 167 -3.141940 6 O s 39 3.120507 2 C s
# 42 -2.560544 2 C pz 69 -2.248165 3 C px
# 41 2.102649 2 C py 12 -1.827712 1 C py
# 93 1.633372 4 Cl s 11 1.511747 1 C px
#
# Vector 114 Occ=0.000000D+00 E= 1.083687D+00
# MO Center= -4.2D-01, -1.0D+00, -2.7D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.864879 2 C s 138 -6.198250 5 O s
# 72 -4.444663 3 C s 14 -3.996222 1 C s
# 68 -3.503403 3 C s 10 3.056717 1 C s
# 93 2.543506 4 Cl s 134 2.338547 5 O s
# 206 -2.274924 9 H s 163 2.068063 6 O s
#
# Vector 115 Occ=0.000000D+00 E= 1.096240D+00
# MO Center= -1.3D-02, -7.7D-01, -8.1D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.430890 2 C s 14 -20.026810 1 C s
# 138 -8.095160 5 O s 10 -7.312204 1 C s
# 39 7.064435 2 C s 167 7.086699 6 O s
# 45 6.959801 2 C py 163 -5.577396 6 O s
# 72 -4.813016 3 C s 68 -3.891452 3 C s
#
# Vector 116 Occ=0.000000D+00 E= 1.103231D+00
# MO Center= 9.7D-02, -9.0D-01, -5.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.849850 1 C s 43 -4.182611 2 C s
# 134 3.433652 5 O s 10 3.123391 1 C s
# 46 2.744398 2 C pz 11 -2.719841 1 C px
# 163 -2.078710 6 O s 164 1.755870 6 O px
# 184 1.658396 7 H s 40 1.600428 2 C px
#
# Vector 117 Occ=0.000000D+00 E= 1.116436D+00
# MO Center= 9.8D-03, -6.3D-01, 1.7D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.966963 2 C s 14 -6.655559 1 C s
# 138 -5.212908 5 O s 68 3.495017 3 C s
# 45 3.432546 2 C py 93 -2.805632 4 Cl s
# 69 -2.342322 3 C px 10 -2.297929 1 C s
# 214 2.002033 10 H s 41 -1.914483 2 C py
#
# Vector 118 Occ=0.000000D+00 E= 1.119288D+00
# MO Center= -8.0D-02, -9.3D-01, -6.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.456378 2 C s 43 6.367532 2 C s
# 10 -4.925530 1 C s 68 -3.866496 3 C s
# 14 -2.985919 1 C s 196 2.322208 8 H s
# 138 -2.126566 5 O s 15 1.924862 1 C px
# 163 1.863121 6 O s 186 -1.756068 7 H s
#
# Vector 119 Occ=0.000000D+00 E= 1.148600D+00
# MO Center= 2.4D-01, -6.1D-01, -5.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.569702 1 C s 163 -7.260813 6 O s
# 14 -5.808271 1 C s 43 4.392670 2 C s
# 39 -4.276978 2 C s 11 -2.909501 1 C px
# 167 2.541053 6 O s 68 2.511124 3 C s
# 46 -2.435820 2 C pz 6 -2.158259 1 C s
#
# Vector 120 Occ=0.000000D+00 E= 1.159130D+00
# MO Center= -2.2D-01, -5.6D-01, 7.3D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.405404 2 C s 41 -3.364250 2 C py
# 39 3.105449 2 C s 138 -3.022699 5 O s
# 68 2.596200 3 C s 163 -2.361845 6 O s
# 205 -2.113827 9 H s 71 -1.913048 3 C pz
# 70 -1.718812 3 C py 12 1.565447 1 C py
#
# Vector 121 Occ=0.000000D+00 E= 1.168065D+00
# MO Center= -9.8D-02, -1.1D+00, -6.5D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 14.394572 2 C s 72 -9.805247 3 C s
# 10 -8.795333 1 C s 39 8.256545 2 C s
# 14 -6.534409 1 C s 68 -5.831032 3 C s
# 134 -4.202875 5 O s 44 4.059984 2 C px
# 167 4.018328 6 O s 46 3.432712 2 C pz
#
# Vector 122 Occ=0.000000D+00 E= 1.193657D+00
# MO Center= -1.7D-01, -6.1D-01, -3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.812344 2 C s 163 -5.880731 6 O s
# 45 4.417578 2 C py 72 -4.421515 3 C s
# 14 -3.321730 1 C s 15 2.881661 1 C px
# 41 2.758148 2 C py 167 2.648630 6 O s
# 134 -2.630259 5 O s 186 -2.401879 7 H s
#
# Vector 123 Occ=0.000000D+00 E= 1.219301D+00
# MO Center= 1.7D-01, -5.4D-01, 9.4D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.642910 5 O s 138 -4.795536 5 O s
# 10 4.333497 1 C s 14 4.311472 1 C s
# 39 -3.817388 2 C s 72 2.963513 3 C s
# 235 2.619562 12 H s 43 -2.566173 2 C s
# 167 -2.222385 6 O s 11 -1.965788 1 C px
#
# Vector 124 Occ=0.000000D+00 E= 1.224136D+00
# MO Center= 4.3D-01, -4.4D-01, -3.9D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.303684 3 C s 72 8.973527 3 C s
# 43 -6.362287 2 C s 10 5.471801 1 C s
# 40 -4.269837 2 C px 134 -3.522555 5 O s
# 39 -3.300230 2 C s 71 -3.242722 3 C pz
# 12 -3.176240 1 C py 14 3.080758 1 C s
#
# Vector 125 Occ=0.000000D+00 E= 1.233560D+00
# MO Center= 2.1D-01, -4.2D-01, 4.4D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.598540 1 C s 39 -5.409898 2 C s
# 40 3.897884 2 C px 6 -2.582666 1 C s
# 41 -2.568776 2 C py 70 2.571521 3 C py
# 11 -2.352746 1 C px 14 2.344828 1 C s
# 35 2.282990 2 C s 93 -2.192500 4 Cl s
#
# Vector 126 Occ=0.000000D+00 E= 1.268874D+00
# MO Center= 1.1D-01, -5.3D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.768399 2 C s 72 -7.691618 3 C s
# 68 -7.454395 3 C s 134 -3.350419 5 O s
# 42 3.132318 2 C pz 11 -2.718724 1 C px
# 14 -1.981057 1 C s 64 1.968979 3 C s
# 109 1.887759 4 Cl s 39 1.834553 2 C s
#
# Vector 127 Occ=0.000000D+00 E= 1.281537D+00
# MO Center= 3.2D-01, -4.7D-01, 1.1D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.894617 2 C s 39 4.136782 2 C s
# 10 3.698493 1 C s 138 -3.424259 5 O s
# 134 -3.145673 5 O s 68 -2.862985 3 C s
# 40 -2.838845 2 C px 14 -2.017008 1 C s
# 64 2.012751 3 C s 93 -2.003476 4 Cl s
#
# Vector 128 Occ=0.000000D+00 E= 1.315032D+00
# MO Center= 3.5D-01, -3.2D-01, -2.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.561712 1 C s 43 -5.208798 2 C s
# 35 -2.557738 2 C s 70 -2.447957 3 C py
# 13 2.425876 1 C pz 58 -2.265330 2 C dzz
# 46 2.098031 2 C pz 72 1.897555 3 C s
# 196 -1.895087 8 H s 83 1.808817 3 C dxy
#
# Vector 129 Occ=0.000000D+00 E= 1.321975D+00
# MO Center= 2.9D-01, -4.3D-01, 4.9D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.506139 3 C s 10 -7.470042 1 C s
# 43 7.335920 2 C s 14 -4.404708 1 C s
# 71 -3.975382 3 C pz 72 -3.816282 3 C s
# 64 -3.772544 3 C s 85 -2.697011 3 C dyy
# 6 2.557644 1 C s 82 -2.290077 3 C dxx
#
# Vector 130 Occ=0.000000D+00 E= 1.325876D+00
# MO Center= 3.9D-01, -4.1D-01, -2.1D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.190630 1 C s 10 7.025655 1 C s
# 43 -6.100200 2 C s 72 -5.132108 3 C s
# 39 -4.183618 2 C s 41 -3.787066 2 C py
# 93 3.181434 4 Cl s 13 3.070293 1 C pz
# 109 3.051172 4 Cl s 215 2.884333 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 1.370765D+00
# MO Center= 2.3D-01, -4.9D-01, 3.9D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.510533 2 C s 68 -5.098217 3 C s
# 43 -4.402085 2 C s 134 4.390740 5 O s
# 13 3.959932 1 C pz 42 3.604002 2 C pz
# 71 3.547100 3 C pz 163 3.211592 6 O s
# 167 3.167048 6 O s 12 2.669832 1 C py
#
# Vector 132 Occ=0.000000D+00 E= 1.399297D+00
# MO Center= 2.0D-01, -5.8D-01, -4.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.136336 2 C s 10 -6.039835 1 C s
# 163 -4.545525 6 O s 6 3.581752 1 C s
# 72 -3.526616 3 C s 29 3.013410 1 C dzz
# 14 -2.885569 1 C s 167 2.358528 6 O s
# 24 2.314906 1 C dxx 195 2.282420 8 H s
#
# Vector 133 Occ=0.000000D+00 E= 1.407412D+00
# MO Center= 8.1D-02, -4.6D-01, -7.0D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.989476 1 C s 68 5.510820 3 C s
# 134 -3.712427 5 O s 6 -3.496439 1 C s
# 27 -2.720362 1 C dyy 45 -2.595821 2 C py
# 13 2.365867 1 C pz 29 -2.245992 1 C dzz
# 40 -2.187566 2 C px 64 -2.059923 3 C s
#
# Vector 134 Occ=0.000000D+00 E= 1.420844D+00
# MO Center= -2.3D-02, -7.0D-01, -2.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.155431 1 C s 39 -5.814583 2 C s
# 43 -5.332615 2 C s 68 4.649946 3 C s
# 235 3.133831 12 H s 163 -2.906255 6 O s
# 245 2.802686 13 H s 167 -2.718809 6 O s
# 41 -2.577039 2 C py 14 2.490614 1 C s
#
# Vector 135 Occ=0.000000D+00 E= 1.430490D+00
# MO Center= 1.6D-01, -7.9D-01, -3.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.107580 1 C s 14 8.891704 1 C s
# 72 -5.359906 3 C s 43 -4.145005 2 C s
# 68 3.656130 3 C s 6 -3.321845 1 C s
# 167 -3.311805 6 O s 134 -3.095416 5 O s
# 109 2.854762 4 Cl s 24 -2.544729 1 C dxx
#
# Vector 136 Occ=0.000000D+00 E= 1.465315D+00
# MO Center= 3.0D-01, -6.2D-01, 9.0D-03, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.525858 3 C s 194 -3.527577 8 H s
# 10 -3.014877 1 C s 42 -2.965437 2 C pz
# 138 -2.498964 5 O s 163 -2.498511 6 O s
# 12 2.469391 1 C py 195 -2.315540 8 H s
# 14 2.285628 1 C s 27 2.218906 1 C dyy
#
# Vector 137 Occ=0.000000D+00 E= 1.471903D+00
# MO Center= 3.4D-01, -9.6D-01, -1.0D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.795996 2 C s 10 5.171712 1 C s
# 205 -3.778948 9 H s 134 -3.297274 5 O s
# 11 -2.808885 1 C px 45 -2.776909 2 C py
# 206 -2.539308 9 H s 68 -2.088138 3 C s
# 44 1.863104 2 C px 194 -1.857372 8 H s
#
# Vector 138 Occ=0.000000D+00 E= 1.480227D+00
# MO Center= -1.7D-01, -3.1D-01, 5.7D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.948034 3 C s 64 -3.744403 3 C s
# 42 3.594779 2 C pz 235 3.506617 12 H s
# 138 -3.403303 5 O s 82 -2.918797 3 C dxx
# 87 -2.892757 3 C dzz 72 2.813113 3 C s
# 134 -2.693417 5 O s 40 -2.627216 2 C px
#
# Vector 139 Occ=0.000000D+00 E= 1.494394D+00
# MO Center= 1.5D-01, -3.3D-01, 6.5D-03, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.049177 1 C s 39 -5.783652 2 C s
# 72 -4.930154 3 C s 35 3.286700 2 C s
# 11 2.965126 1 C px 46 2.932753 2 C pz
# 41 -2.776127 2 C py 58 2.639971 2 C dzz
# 184 -2.574443 7 H s 185 -2.437010 7 H s
#
# Vector 140 Occ=0.000000D+00 E= 1.536892D+00
# MO Center= 8.0D-01, -1.1D-01, 3.9D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.151095 3 C s 14 5.279383 1 C s
# 87 -3.825969 3 C dzz 64 -3.797670 3 C s
# 85 -3.796238 3 C dyy 39 -3.313667 2 C s
# 82 -2.969459 3 C dxx 10 2.614379 1 C s
# 185 -2.456054 7 H s 215 -2.409523 10 H s
#
# Vector 141 Occ=0.000000D+00 E= 1.554846D+00
# MO Center= 3.3D-01, -4.7D-01, -1.7D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.144861 3 C s 39 -4.523708 2 C s
# 184 -3.564387 7 H s 24 3.389708 1 C dxx
# 64 3.228429 3 C s 82 2.592042 3 C dxx
# 6 2.565229 1 C s 14 -2.181319 1 C s
# 214 -2.151158 10 H s 215 -2.105503 10 H s
#
# Vector 142 Occ=0.000000D+00 E= 1.579881D+00
# MO Center= 4.9D-01, -6.4D-01, 3.6D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.056629 3 C s 14 -6.609886 1 C s
# 39 5.306678 2 C s 205 -4.038152 9 H s
# 41 -3.887135 2 C py 45 -3.853572 2 C py
# 68 3.232254 3 C s 204 -3.066792 9 H s
# 215 -3.002360 10 H s 109 -2.983777 4 Cl s
#
# Vector 143 Occ=0.000000D+00 E= 1.599980D+00
# MO Center= 1.4D-01, -5.4D-01, 6.5D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.516411 2 C s 10 8.164066 1 C s
# 14 7.996773 1 C s 58 -4.392301 2 C dzz
# 35 -4.154815 2 C s 72 -3.826692 3 C s
# 167 -3.753617 6 O s 53 -3.149850 2 C dxx
# 138 -2.985272 5 O s 195 -2.937062 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 1.616004D+00
# MO Center= 1.1D-01, -6.1D-01, 9.9D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.274547 3 C s 10 8.587969 1 C s
# 39 -5.576190 2 C s 43 -5.291618 2 C s
# 68 4.751534 3 C s 6 -4.512034 1 C s
# 167 -3.907354 6 O s 138 -3.684946 5 O s
# 24 -3.441054 1 C dxx 109 -3.185724 4 Cl s
#
# Vector 145 Occ=0.000000D+00 E= 1.625640D+00
# MO Center= 8.4D-02, -2.7D-01, 2.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.442656 2 C s 72 9.541405 3 C s
# 68 -8.701265 3 C s 43 -8.351546 2 C s
# 35 -5.292444 2 C s 56 -4.682446 2 C dyy
# 41 3.741561 2 C py 64 3.591447 3 C s
# 53 -3.496341 2 C dxx 87 3.072752 3 C dzz
#
# Vector 146 Occ=0.000000D+00 E= 1.644604D+00
# MO Center= 2.5D-01, -6.1D-01, -2.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.569269 2 C s 10 -16.067031 1 C s
# 35 -7.360335 2 C s 56 -6.376636 2 C dyy
# 6 5.467238 1 C s 14 5.222466 1 C s
# 58 -4.930481 2 C dzz 68 -4.593349 3 C s
# 27 4.431389 1 C dyy 53 -4.052467 2 C dxx
#
# Vector 147 Occ=0.000000D+00 E= 1.700576D+00
# MO Center= -7.4D-02, -4.6D-01, -4.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.751888 1 C s 39 -8.493831 2 C s
# 43 3.589030 2 C s 204 -3.601969 9 H s
# 35 3.395552 2 C s 57 -3.243690 2 C dyz
# 56 3.212020 2 C dyy 41 -3.194905 2 C py
# 24 -2.559192 1 C dxx 42 2.520489 2 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.800879D+00
# MO Center= 6.3D-02, 1.6D+00, 7.6D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 16.593704 4 Cl s 72 9.650782 3 C s
# 109 -7.332840 4 Cl s 43 -6.423273 2 C s
# 122 -5.115732 4 Cl dyy 119 -5.002318 4 Cl dxx
# 124 -4.995193 4 Cl dzz 68 -4.867927 3 C s
# 10 3.687472 1 C s 64 2.802600 3 C s
#
# Vector 149 Occ=0.000000D+00 E= 1.857132D+00
# MO Center= -3.8D-01, -7.8D-01, -8.3D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.088656 2 C s 14 -6.333749 1 C s
# 39 5.698211 2 C s 68 -3.826881 3 C s
# 41 2.769556 2 C py 72 -2.735696 3 C s
# 93 2.348974 4 Cl s 10 -1.976035 1 C s
# 45 1.784796 2 C py 109 -1.611697 4 Cl s
#
# Vector 150 Occ=0.000000D+00 E= 1.910847D+00
# MO Center= -4.7D-01, -1.1D+00, -9.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.560504 3 C s 14 2.479994 1 C s
# 10 1.941782 1 C s 39 -1.766420 2 C s
# 134 -1.664610 5 O s 27 -1.605122 1 C dyy
# 6 -1.587933 1 C s 194 1.573761 8 H s
# 57 1.287148 2 C dyz 152 -1.232800 5 O dyz
#
# Vector 151 Occ=0.000000D+00 E= 2.001571D+00
# MO Center= -1.4D-01, -1.0D+00, -8.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.440285 3 C s 43 4.208613 2 C s
# 42 -2.261467 2 C pz 46 1.616483 2 C pz
# 14 1.407154 1 C s 54 -1.349143 2 C dxy
# 224 -1.113930 11 H s 74 1.014316 3 C py
# 27 0.993883 1 C dyy 70 -0.925464 3 C py
#
# Vector 152 Occ=0.000000D+00 E= 2.038664D+00
# MO Center= -3.3D-01, -8.1D-01, -6.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.882635 2 C s 10 3.981876 1 C s
# 68 -3.963152 3 C s 72 -3.759546 3 C s
# 55 2.546379 2 C dxz 24 -2.144116 1 C dxx
# 14 -2.130423 1 C s 25 -1.581299 1 C dxy
# 6 -1.534458 1 C s 109 1.499660 4 Cl s
#
# Vector 153 Occ=0.000000D+00 E= 2.120505D+00
# MO Center= -8.4D-01, -7.4D-01, -1.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.918746 1 C s 72 3.505760 3 C s
# 39 -2.984910 2 C s 134 -2.792542 5 O s
# 54 -2.466030 2 C dxy 35 2.208960 2 C s
# 204 -1.979058 9 H s 43 1.902645 2 C s
# 41 -1.677945 2 C py 14 -1.649578 1 C s
#
# Vector 154 Occ=0.000000D+00 E= 2.173682D+00
# MO Center= -2.1D-01, -1.0D+00, -1.2D+00, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 2.403898 6 O s 14 -1.927953 1 C s
# 138 1.910709 5 O s 26 -1.901088 1 C dxz
# 55 -1.631153 2 C dxz 68 -1.589110 3 C s
# 167 1.591414 6 O s 10 -1.408128 1 C s
# 165 1.405477 6 O py 150 -1.218723 5 O dxz
#
# Vector 155 Occ=0.000000D+00 E= 2.224580D+00
# MO Center= 2.0D-01, -1.2D+00, -1.6D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.285014 6 O s 43 -4.723272 2 C s
# 10 -4.461260 1 C s 12 2.313715 1 C py
# 14 2.295391 1 C s 28 -2.227948 1 C dyz
# 134 1.972800 5 O s 166 1.844924 6 O pz
# 165 1.829990 6 O py 164 1.778905 6 O px
#
# Vector 156 Occ=0.000000D+00 E= 2.272961D+00
# MO Center= -5.9D-01, -2.4D-01, -6.8D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.192400 2 C s 39 4.716881 2 C s
# 134 -4.138703 5 O s 138 -3.691647 5 O s
# 40 -3.609651 2 C px 163 -3.081779 6 O s
# 135 -3.041462 5 O px 109 -2.767869 4 Cl s
# 68 2.426795 3 C s 234 -2.242797 12 H s
#
# Vector 157 Occ=0.000000D+00 E= 2.319019D+00
# MO Center= -3.1D-02, -1.1D+00, -1.4D+00, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 7.487129 6 O s 244 -7.188142 13 H s
# 164 -4.107454 6 O px 250 -2.970848 13 H px
# 134 -2.756980 5 O s 167 -2.340989 6 O s
# 245 1.999672 13 H s 10 1.980815 1 C s
# 72 1.646728 3 C s 68 1.629774 3 C s
#
# Vector 158 Occ=0.000000D+00 E= 2.325319D+00
# MO Center= 3.7D-02, 1.5D+00, 6.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.483300 2 C s 72 -2.815993 3 C s
# 163 -2.333894 6 O s 244 2.257903 13 H s
# 103 -2.066548 4 Cl px 100 1.824034 4 Cl px
# 45 1.684206 2 C py 106 1.350975 4 Cl px
# 164 1.329237 6 O px 15 1.040238 1 C px
#
# Vector 159 Occ=0.000000D+00 E= 2.367534D+00
# MO Center= -7.9D-01, -1.3D-02, 1.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.365833 2 C s 234 6.392792 12 H s
# 134 -6.133046 5 O s 72 -5.321604 3 C s
# 14 -3.880236 1 C s 136 -3.712831 5 O py
# 241 -2.500357 12 H py 39 -2.416569 2 C s
# 35 1.584575 2 C s 109 1.370561 4 Cl s
#
# Vector 160 Occ=0.000000D+00 E= 2.376661D+00
# MO Center= -3.1D-02, 1.4D+00, 6.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.414845 2 C s 39 4.029989 2 C s
# 134 -3.392385 5 O s 14 2.502854 1 C s
# 105 1.919423 4 Cl pz 72 1.906528 3 C s
# 102 -1.623147 4 Cl pz 244 1.503980 13 H s
# 41 1.332546 2 C py 108 -1.273113 4 Cl pz
#
# Vector 161 Occ=0.000000D+00 E= 2.425614D+00
# MO Center= 6.5D-02, 1.7D+00, 9.1D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.751929 2 C s 39 4.843165 2 C s
# 14 -3.436936 1 C s 68 -2.845175 3 C s
# 10 -2.631028 1 C s 134 -1.902305 5 O s
# 115 1.836142 4 Cl dxz 121 -1.354478 4 Cl dxz
# 72 -1.283246 3 C s 45 1.170122 2 C py
#
# Vector 162 Occ=0.000000D+00 E= 2.448913D+00
# MO Center= -1.8D-01, 1.2D+00, 6.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.045564 2 C s 134 4.478287 5 O s
# 68 -3.867909 3 C s 234 -3.781350 12 H s
# 136 2.234014 5 O py 35 -2.189590 2 C s
# 10 -2.006110 1 C s 71 1.619187 3 C pz
# 45 1.516925 2 C py 53 -1.517462 2 C dxx
#
# Vector 163 Occ=0.000000D+00 E= 2.462975D+00
# MO Center= -4.8D-02, 9.8D-01, 6.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.816210 2 C s 10 -2.999710 1 C s
# 138 -2.632019 5 O s 35 -2.526972 2 C s
# 56 -2.241500 2 C dyy 68 -2.090584 3 C s
# 104 1.924705 4 Cl py 58 -1.871706 2 C dzz
# 72 1.875861 3 C s 163 1.514793 6 O s
#
# Vector 164 Occ=0.000000D+00 E= 2.534195D+00
# MO Center= 8.6D-02, 1.4D+00, 9.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.764096 2 C s 14 -2.767360 1 C s
# 138 -1.525946 5 O s 114 -1.414441 4 Cl dxy
# 45 1.290736 2 C py 120 1.249902 4 Cl dxy
# 40 -1.241636 2 C px 215 -1.212003 10 H s
# 73 1.126270 3 C px 39 1.114322 2 C s
#
# Vector 165 Occ=0.000000D+00 E= 2.608943D+00
# MO Center= 8.1D-02, 1.4D+00, 7.9D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.986013 2 C s 138 -2.231497 5 O s
# 10 -1.979414 1 C s 35 -1.959534 2 C s
# 41 1.843468 2 C py 68 -1.837817 3 C s
# 163 1.837423 6 O s 72 1.619994 3 C s
# 56 -1.595382 2 C dyy 123 -1.519510 4 Cl dyz
#
# Vector 166 Occ=0.000000D+00 E= 2.638038D+00
# MO Center= 1.3D-01, -8.4D-01, -1.2D+00, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.347551 1 C s 43 -4.581024 2 C s
# 10 3.173236 1 C s 167 -2.293403 6 O s
# 93 2.049837 4 Cl s 184 2.019778 7 H s
# 163 1.605980 6 O s 45 -1.590119 2 C py
# 11 -1.577731 1 C px 194 -1.461886 8 H s
#
# Vector 167 Occ=0.000000D+00 E= 2.693681D+00
# MO Center= -1.3D-01, 8.8D-01, 5.7D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.517383 4 Cl s 68 -4.765692 3 C s
# 43 -4.214773 2 C s 14 2.485524 1 C s
# 138 2.295079 5 O s 39 2.263828 2 C s
# 119 -1.783686 4 Cl dxx 124 -1.783028 4 Cl dzz
# 72 -1.765189 3 C s 134 -1.697500 5 O s
#
# Vector 168 Occ=0.000000D+00 E= 2.718162D+00
# MO Center= -6.7D-01, -2.1D-01, -6.0D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.192724 2 C s 72 -8.835537 3 C s
# 14 -8.476147 1 C s 39 -5.349496 2 C s
# 45 3.314131 2 C py 138 -2.336963 5 O s
# 134 2.278841 5 O s 234 1.686692 12 H s
# 15 1.669736 1 C px 17 -1.502725 1 C pz
#
# Vector 169 Occ=0.000000D+00 E= 2.782652D+00
# MO Center= 5.0D-01, -4.2D-01, 7.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.572364 3 C s 214 3.112923 10 H s
# 204 -2.988842 9 H s 68 -2.683621 3 C s
# 43 -2.367809 2 C s 109 -2.028034 4 Cl s
# 138 -1.983194 5 O s 224 1.661224 11 H s
# 41 -1.652127 2 C py 163 -1.581116 6 O s
#
# Vector 170 Occ=0.000000D+00 E= 2.815853D+00
# MO Center= 2.6D-01, -1.5D-02, 4.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 224 3.535836 11 H s 14 -2.583597 1 C s
# 69 2.439728 3 C px 194 -2.211689 8 H s
# 214 -2.083989 10 H s 71 -1.648073 3 C pz
# 163 -1.322106 6 O s 134 -1.311251 5 O s
# 39 1.276157 2 C s 244 -1.206570 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 2.851195D+00
# MO Center= 8.3D-01, -6.6D-01, -5.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.528190 1 C s 184 3.917115 7 H s
# 68 2.962664 3 C s 43 -2.459981 2 C s
# 11 -2.165120 1 C px 41 -2.084566 2 C py
# 10 -1.766958 1 C s 204 -1.385478 9 H s
# 39 -1.361986 2 C s 183 -1.211087 7 H s
#
# Vector 172 Occ=0.000000D+00 E= 2.925292D+00
# MO Center= 1.1D-01, -2.7D-01, -3.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.206604 2 C s 72 -2.574613 3 C s
# 194 -2.555740 8 H s 224 -2.518360 11 H s
# 35 -2.066117 2 C s 14 -1.876414 1 C s
# 184 1.708743 7 H s 244 -1.624637 13 H s
# 12 1.592185 1 C py 43 1.521630 2 C s
#
# Vector 173 Occ=0.000000D+00 E= 3.019479D+00
# MO Center= 2.7D-01, -9.4D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 4.703987 9 H s 41 3.648563 2 C py
# 14 2.481692 1 C s 134 -2.110775 5 O s
# 214 1.601467 10 H s 56 -1.436532 2 C dyy
# 203 -1.197558 9 H s 57 1.085794 2 C dyz
# 35 -1.075044 2 C s 211 1.030786 9 H py
#
# Vector 174 Occ=0.000000D+00 E= 3.049613D+00
# MO Center= 4.5D-01, -3.2D-01, -2.7D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.090712 2 C s 14 -3.417066 1 C s
# 194 -3.130015 8 H s 10 2.974801 1 C s
# 68 -2.957684 3 C s 72 -2.581414 3 C s
# 214 2.472663 10 H s 163 -2.392308 6 O s
# 167 2.269044 6 O s 184 -2.204826 7 H s
#
# Vector 175 Occ=0.000000D+00 E= 3.138083D+00
# MO Center= 1.9D-01, -8.2D-01, -8.6D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.561114 1 C s 167 -2.952472 6 O s
# 224 -2.829517 11 H s 204 -2.810214 9 H s
# 14 2.790734 1 C s 41 -2.369961 2 C py
# 72 -2.320123 3 C s 68 2.036728 3 C s
# 138 -2.028429 5 O s 43 1.496334 2 C s
#
# Vector 176 Occ=0.000000D+00 E= 3.197316D+00
# MO Center= 5.4D-02, -6.2D-01, -1.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.401794 2 C s 14 -3.807124 1 C s
# 134 3.738061 5 O s 163 -3.519466 6 O s
# 39 -2.744858 2 C s 138 -2.723970 5 O s
# 68 2.426242 3 C s 214 -2.334627 10 H s
# 10 1.938123 1 C s 167 1.823192 6 O s
#
# Vector 177 Occ=0.000000D+00 E= 3.202831D+00
# MO Center= 4.1D-01, -5.0D-01, 1.2D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.636961 6 O s 14 4.303740 1 C s
# 43 -3.740677 2 C s 39 2.790851 2 C s
# 167 -2.653431 6 O s 224 2.156001 11 H s
# 68 -1.940037 3 C s 204 1.766949 9 H s
# 10 -1.616471 1 C s 134 1.437798 5 O s
#
# Vector 178 Occ=0.000000D+00 E= 3.276148D+00
# MO Center= 4.2D-01, -6.9D-01, -7.2D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.092864 2 C s 163 -4.765024 6 O s
# 14 -4.165467 1 C s 72 -3.575722 3 C s
# 167 2.879021 6 O s 214 -1.625412 10 H s
# 204 -1.476085 9 H s 244 1.377798 13 H s
# 177 1.295711 6 O dxx 180 1.102690 6 O dyy
#
# Vector 179 Occ=0.000000D+00 E= 3.304230D+00
# MO Center= -5.0D-01, -5.3D-01, -6.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 7.820419 5 O s 138 -5.138929 5 O s
# 43 5.031281 2 C s 14 -2.180886 1 C s
# 163 2.112604 6 O s 151 -2.086540 5 O dyy
# 10 -2.018215 1 C s 153 -2.007851 5 O dzz
# 148 -1.942765 5 O dxx 184 1.942048 7 H s
#
# Vector 180 Occ=0.000000D+00 E= 3.357621D+00
# MO Center= 4.6D-01, 3.6D-02, 5.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 2.477402 2 C pz 70 2.483002 3 C py
# 10 2.122766 1 C s 134 -1.899451 5 O s
# 41 1.674270 2 C py 66 1.667910 3 C py
# 104 1.574208 4 Cl py 39 1.525259 2 C s
# 68 -1.504812 3 C s 86 -1.487452 3 C dyz
#
# Vector 181 Occ=0.000000D+00 E= 3.375966D+00
# MO Center= 4.2D-01, -2.5D-01, 3.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.707107 6 O s 68 -3.691301 3 C s
# 72 -3.035656 3 C s 10 -2.722170 1 C s
# 214 -2.666026 10 H s 64 2.306992 3 C s
# 224 -2.130786 11 H s 82 2.058628 3 C dxx
# 194 1.983422 8 H s 14 1.937222 1 C s
#
# Vector 182 Occ=0.000000D+00 E= 3.412534D+00
# MO Center= 4.0D-01, -4.5D-01, -1.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.699539 1 C s 43 -3.321355 2 C s
# 13 2.852963 1 C pz 163 2.562327 6 O s
# 39 -2.494531 2 C s 14 2.347139 1 C s
# 68 -2.248351 3 C s 64 2.050249 3 C s
# 42 2.024880 2 C pz 72 1.939587 3 C s
#
# Vector 183 Occ=0.000000D+00 E= 3.463786D+00
# MO Center= 4.0D-01, -3.9D-01, 2.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.669113 2 C s 163 -4.787113 6 O s
# 14 -3.577148 1 C s 72 -1.940540 3 C s
# 138 -1.712929 5 O s 184 1.649363 7 H s
# 28 1.303469 1 C dyz 45 1.246681 2 C py
# 7 -1.208965 1 C px 39 -1.161508 2 C s
#
# Vector 184 Occ=0.000000D+00 E= 3.491834D+00
# MO Center= 1.4D-01, -5.5D-01, 3.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 5.275382 5 O s 43 -2.902100 2 C s
# 40 2.524070 2 C px 163 2.166954 6 O s
# 39 -2.134330 2 C s 14 2.058086 1 C s
# 135 1.782945 5 O px 36 1.726324 2 C px
# 214 1.689497 10 H s 72 1.588020 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 3.506293D+00
# MO Center= 3.1D-01, -3.1D-01, 5.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 3.888897 5 O s 72 1.651247 3 C s
# 41 1.608224 2 C py 204 1.455171 9 H s
# 138 -1.446732 5 O s 184 1.199799 7 H s
# 135 1.160972 5 O px 39 -1.107819 2 C s
# 86 1.105378 3 C dyz 163 -1.103674 6 O s
#
# Vector 186 Occ=0.000000D+00 E= 3.515680D+00
# MO Center= 4.5D-01, -3.3D-01, 6.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.572524 3 C s 43 3.485300 2 C s
# 68 2.493368 3 C s 224 -2.463152 11 H s
# 42 -1.996701 2 C pz 65 -1.718608 3 C px
# 25 -1.521018 1 C dxy 11 1.473002 1 C px
# 10 -1.387759 1 C s 69 -1.307587 3 C px
#
# Vector 187 Occ=0.000000D+00 E= 3.539370D+00
# MO Center= 3.6D-01, -2.9D-01, 4.8D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.379182 1 C s 72 -2.332801 3 C s
# 204 2.340810 9 H s 134 2.236369 5 O s
# 214 2.224903 10 H s 35 -1.920349 2 C s
# 138 -1.726830 5 O s 83 1.627365 3 C dxy
# 64 -1.522503 3 C s 69 -1.458704 3 C px
#
# Vector 188 Occ=0.000000D+00 E= 3.568761D+00
# MO Center= 4.2D-01, -5.5D-01, -2.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.123287 1 C s 39 -2.901565 2 C s
# 163 2.810372 6 O s 43 -2.430807 2 C s
# 194 2.320249 8 H s 68 2.131755 3 C s
# 13 2.089860 1 C pz 224 2.097294 11 H s
# 71 -1.968654 3 C pz 184 -1.925340 7 H s
#
# Vector 189 Occ=0.000000D+00 E= 3.602907D+00
# MO Center= 5.1D-01, -4.1D-01, -1.8D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.453078 3 C s 194 2.722808 8 H s
# 12 -2.153438 1 C py 39 1.961845 2 C s
# 8 -1.838822 1 C py 41 1.731177 2 C py
# 68 -1.531206 3 C s 109 -1.509184 4 Cl s
# 71 1.403648 3 C pz 14 -1.395846 1 C s
#
# Vector 190 Occ=0.000000D+00 E= 3.632618D+00
# MO Center= 3.6D-01, -4.9D-01, -1.2D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -4.059329 2 C s 10 3.715880 1 C s
# 55 2.190994 2 C dxz 42 1.864402 2 C pz
# 163 -1.809401 6 O s 35 1.762880 2 C s
# 28 1.586584 1 C dyz 41 -1.543122 2 C py
# 69 -1.407104 3 C px 83 1.397160 3 C dxy
#
# Vector 191 Occ=0.000000D+00 E= 3.646051D+00
# MO Center= 2.9D-01, -6.7D-01, -3.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.754379 2 C s 10 6.494243 1 C s
# 43 -4.408375 2 C s 14 3.502824 1 C s
# 6 -3.407301 1 C s 68 3.229311 3 C s
# 167 -2.769197 6 O s 57 -2.658795 2 C dyz
# 194 2.667968 8 H s 41 -2.471682 2 C py
#
# Vector 192 Occ=0.000000D+00 E= 3.672727D+00
# MO Center= 3.1D-01, -7.4D-01, -6.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.559321 1 C s 55 -2.255028 2 C dxz
# 7 1.720928 1 C px 40 1.649550 2 C px
# 29 -1.550946 1 C dzz 13 -1.516626 1 C pz
# 72 -1.483034 3 C s 42 -1.453889 2 C pz
# 38 -1.206480 2 C pz 43 -1.080166 2 C s
#
# Vector 193 Occ=0.000000D+00 E= 3.680430D+00
# MO Center= 1.2D-01, -7.3D-01, -4.2D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 2.325982 5 O s 43 2.062717 2 C s
# 54 -1.911910 2 C dxy 58 1.778244 2 C dzz
# 184 1.608201 7 H s 163 -1.596764 6 O s
# 24 -1.490898 1 C dxx 26 1.483282 1 C dxz
# 68 -1.412909 3 C s 28 1.285991 1 C dyz
#
# Vector 194 Occ=0.000000D+00 E= 3.692068D+00
# MO Center= 5.0D-01, -3.9D-01, 5.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.006559 3 C s 14 1.959322 1 C s
# 57 -1.710974 2 C dyz 72 -1.500681 3 C s
# 224 -1.401873 11 H s 25 1.299234 1 C dxy
# 71 -1.267534 3 C pz 184 1.161385 7 H s
# 163 1.148655 6 O s 28 -1.142554 1 C dyz
#
# Vector 195 Occ=0.000000D+00 E= 3.716697D+00
# MO Center= 1.8D-01, -5.9D-01, 1.1D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 2.287503 10 H s 57 2.183685 2 C dyz
# 43 1.995394 2 C s 194 1.773098 8 H s
# 84 -1.683864 3 C dxz 224 -1.558959 11 H s
# 54 -1.547666 2 C dxy 65 -1.499374 3 C px
# 82 -1.344594 3 C dxx 14 -1.325505 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 3.744872D+00
# MO Center= 1.4D-01, -5.3D-01, -1.5D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 3.764650 9 H s 39 3.722612 2 C s
# 56 -3.704929 2 C dyy 134 -3.635266 5 O s
# 184 2.581517 7 H s 35 -2.468587 2 C s
# 24 -1.938849 1 C dxx 43 1.853148 2 C s
# 40 -1.719719 2 C px 37 1.561266 2 C py
#
# Vector 197 Occ=0.000000D+00 E= 3.827760D+00
# MO Center= -8.2D-02, -3.8D-01, -3.9D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.695919 2 C s 58 -1.912568 2 C dzz
# 214 1.425430 10 H s 25 1.409049 1 C dxy
# 83 1.344360 3 C dxy 65 -1.321524 3 C px
# 14 1.292843 1 C s 35 -1.286155 2 C s
# 40 -1.281167 2 C px 69 -1.221596 3 C px
#
# Vector 198 Occ=0.000000D+00 E= 3.861894D+00
# MO Center= -5.4D-01, -1.5D+00, -1.6D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.384378 2 C s 14 -3.934615 1 C s
# 39 2.990799 2 C s 10 -2.391297 1 C s
# 72 1.295570 3 C s 109 -1.218407 4 Cl s
# 17 -1.168399 1 C pz 42 -0.975722 2 C pz
# 248 -0.907729 13 H py 54 -0.793059 2 C dxy
#
# Vector 199 Occ=0.000000D+00 E= 3.892930D+00
# MO Center= -2.5D-01, -3.0D-01, 1.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.250457 3 C s 72 1.983414 3 C s
# 14 -1.913545 1 C s 43 -1.781092 2 C s
# 39 -1.447450 2 C s 54 1.290892 2 C dxy
# 64 -1.262067 3 C s 28 -1.043543 1 C dyz
# 57 1.033993 2 C dyz 204 0.963533 9 H s
#
# Vector 200 Occ=0.000000D+00 E= 3.921271D+00
# MO Center= 2.3D-01, -3.0D-01, -6.3D-04, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.951345 2 C s 39 2.596367 2 C s
# 72 -2.245781 3 C s 14 -1.909174 1 C s
# 68 -1.847202 3 C s 134 -1.619500 5 O s
# 205 -1.012532 9 H s 58 -0.913851 2 C dzz
# 163 0.805213 6 O s 69 0.797778 3 C px
#
# Vector 201 Occ=0.000000D+00 E= 3.965363D+00
# MO Center= 5.3D-01, -2.4D-01, 8.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.245891 2 C s 14 -2.292952 1 C s
# 72 -1.700449 3 C s 39 1.263373 2 C s
# 69 -1.267313 3 C px 138 -1.129072 5 O s
# 41 -1.089820 2 C py 205 -0.943958 9 H s
# 215 0.845291 10 H s 44 0.806094 2 C px
#
# Vector 202 Occ=0.000000D+00 E= 3.996206D+00
# MO Center= 7.0D-01, -3.0D-01, -3.4D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.527356 2 C s 72 -2.678405 3 C s
# 39 1.014808 2 C s 163 0.828292 6 O s
# 195 -0.827551 8 H s 45 0.789789 2 C py
# 44 0.768016 2 C px 25 0.761136 1 C dxy
# 191 -0.740809 7 H py 188 0.726263 7 H py
#
# Vector 203 Occ=0.000000D+00 E= 4.036854D+00
# MO Center= 6.6D-01, -5.3D-01, -3.6D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.581218 2 C s 72 -1.522139 3 C s
# 204 -1.297463 9 H s 41 -1.198179 2 C py
# 205 -0.944089 9 H s 10 0.914872 1 C s
# 163 -0.879536 6 O s 12 0.870672 1 C py
# 69 -0.860331 3 C px 215 0.798274 10 H s
#
# Vector 204 Occ=0.000000D+00 E= 4.057634D+00
# MO Center= -1.4D-01, -5.7D-01, 2.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.944805 2 C s 72 -3.205336 3 C s
# 134 -2.463664 5 O s 40 -2.079987 2 C px
# 14 -2.060655 1 C s 10 2.026176 1 C s
# 41 -1.555433 2 C py 39 -1.383664 2 C s
# 135 -1.155410 5 O px 204 -1.137916 9 H s
#
# Vector 205 Occ=0.000000D+00 E= 4.089509D+00
# MO Center= 1.7D-01, -7.8D-01, 3.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.099666 3 C s 43 -3.016599 2 C s
# 39 -1.996828 2 C s 10 1.875371 1 C s
# 42 1.684469 2 C pz 11 -1.417631 1 C px
# 109 -1.239557 4 Cl s 184 1.059982 7 H s
# 224 -1.054918 11 H s 163 0.990222 6 O s
#
# Vector 206 Occ=0.000000D+00 E= 4.108742D+00
# MO Center= 9.5D-02, -5.6D-01, -1.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.583694 3 C s 14 1.555543 1 C s
# 43 -1.554312 2 C s 39 -1.301011 2 C s
# 72 1.167372 3 C s 36 0.896919 2 C px
# 224 -0.860732 11 H s 135 0.781696 5 O px
# 134 0.751792 5 O s 167 -0.743252 6 O s
#
# Vector 207 Occ=0.000000D+00 E= 4.133153D+00
# MO Center= 4.0D-03, -8.1D-01, -8.2D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.431004 1 C s 10 1.966851 1 C s
# 72 -1.825996 3 C s 184 1.294557 7 H s
# 46 1.117225 2 C pz 194 -1.085118 8 H s
# 39 -1.053826 2 C s 12 1.042655 1 C py
# 70 -0.873845 3 C py 40 -0.866494 2 C px
#
# Vector 208 Occ=0.000000D+00 E= 4.172923D+00
# MO Center= 5.4D-01, -3.5D-01, 6.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.783802 3 C s 39 -2.074835 2 C s
# 71 -1.842109 3 C pz 163 -1.581589 6 O s
# 93 -1.421401 4 Cl s 134 1.386045 5 O s
# 64 -1.368051 3 C s 72 -1.298740 3 C s
# 82 -1.124202 3 C dxx 13 -1.086315 1 C pz
#
# Vector 209 Occ=0.000000D+00 E= 4.199108D+00
# MO Center= 3.7D-01, -6.5D-01, -1.2D+00, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.550422 1 C s 39 -2.777310 2 C s
# 68 2.045275 3 C s 11 -1.845257 1 C px
# 12 -1.485234 1 C py 72 1.372232 3 C s
# 163 -1.339887 6 O s 204 -1.318150 9 H s
# 35 1.309873 2 C s 6 -1.187616 1 C s
#
# Vector 210 Occ=0.000000D+00 E= 4.210825D+00
# MO Center= -1.5D-01, -7.5D-01, 4.2D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.840580 1 C s 43 -1.890544 2 C s
# 235 1.531047 12 H s 42 -1.285380 2 C pz
# 41 -1.097431 2 C py 46 1.044380 2 C pz
# 224 0.975674 11 H s 234 -0.968130 12 H s
# 10 0.948417 1 C s 136 0.919660 5 O py
#
# Vector 211 Occ=0.000000D+00 E= 4.240567D+00
# MO Center= 4.6D-01, -1.7D-01, 5.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.528845 3 C s 72 2.203960 3 C s
# 39 -1.875200 2 C s 10 -1.663243 1 C s
# 14 -1.443495 1 C s 163 1.194025 6 O s
# 204 -1.198980 9 H s 41 -1.148359 2 C py
# 134 1.147622 5 O s 109 -1.052875 4 Cl s
#
# Vector 212 Occ=0.000000D+00 E= 4.253596D+00
# MO Center= -5.2D-02, -1.1D+00, -1.3D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.441296 3 C s 14 2.318139 1 C s
# 163 1.868356 6 O s 245 -1.798296 13 H s
# 12 1.524940 1 C py 109 1.444092 4 Cl s
# 235 -1.124392 12 H s 68 -1.018159 3 C s
# 41 -0.965838 2 C py 177 -0.937591 6 O dxx
#
# Vector 213 Occ=0.000000D+00 E= 4.294156D+00
# MO Center= -8.4D-01, -6.8D-01, 6.5D-03, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.671200 2 C s 134 3.292301 5 O s
# 39 -2.612532 2 C s 14 -2.021377 1 C s
# 72 -1.967219 3 C s 204 -1.413311 9 H s
# 40 1.352950 2 C px 41 -1.280061 2 C py
# 235 -1.250729 12 H s 93 -1.108496 4 Cl s
#
# Vector 214 Occ=0.000000D+00 E= 4.304990D+00
# MO Center= 1.4D-01, -1.1D-01, -5.4D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.587276 2 C s 39 4.403571 2 C s
# 41 3.055453 2 C py 35 -2.242099 2 C s
# 14 -2.158643 1 C s 72 -2.079893 3 C s
# 204 1.753624 9 H s 45 1.741087 2 C py
# 68 -1.639121 3 C s 56 -1.622185 2 C dyy
#
# Vector 215 Occ=0.000000D+00 E= 4.350256D+00
# MO Center= 9.5D-02, -1.0D+00, -3.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.019193 3 C s 14 -2.224903 1 C s
# 68 1.510839 3 C s 184 1.438449 7 H s
# 42 -1.322960 2 C pz 39 1.256861 2 C s
# 38 1.045696 2 C pz 235 -1.017286 12 H s
# 11 -0.983592 1 C px 109 -0.967618 4 Cl s
#
# Vector 216 Occ=0.000000D+00 E= 4.577732D+00
# MO Center= 9.9D-02, 1.7D+00, 8.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 12.110505 4 Cl s 92 6.411566 4 Cl s
# 119 -4.519877 4 Cl dxx 124 -4.505947 4 Cl dzz
# 122 -4.457685 4 Cl dyy 109 -3.927902 4 Cl s
# 91 -3.721672 4 Cl s 113 -3.171547 4 Cl dxx
# 116 -3.170371 4 Cl dyy 118 -3.177360 4 Cl dzz
#
# Vector 217 Occ=0.000000D+00 E= 4.615564D+00
# MO Center= 5.4D-01, -4.0D-01, 2.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.000403 3 C s 93 -2.713366 4 Cl s
# 43 2.040889 2 C s 68 1.961103 3 C s
# 205 -1.399314 9 H s 215 -1.264025 10 H s
# 92 -1.247207 4 Cl s 41 -1.170806 2 C py
# 134 -1.131816 5 O s 138 -1.095659 5 O s
#
# Vector 218 Occ=0.000000D+00 E= 4.810906D+00
# MO Center= 5.9D-01, -3.7D-01, 8.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.842286 3 C s 14 -2.384747 1 C s
# 109 -1.605393 4 Cl s 38 -1.511857 2 C pz
# 43 -1.490080 2 C s 42 -1.047325 2 C pz
# 215 -0.939684 10 H s 67 -0.930533 3 C pz
# 6 -0.894162 1 C s 9 -0.864725 1 C pz
#
# Vector 219 Occ=0.000000D+00 E= 4.957420D+00
# MO Center= 1.8D-01, -1.1D+00, 3.0D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.082181 2 C s 72 -3.427647 3 C s
# 39 -1.580569 2 C s 14 -1.544470 1 C s
# 205 -1.424158 9 H s 37 1.212966 2 C py
# 68 1.131771 3 C s 206 -1.094014 9 H s
# 109 1.088222 4 Cl s 10 1.017535 1 C s
#
# Vector 220 Occ=0.000000D+00 E= 5.045087D+00
# MO Center= 4.6D-01, -3.1D-01, 2.2D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.176379 2 C s 10 -1.011196 1 C s
# 184 0.865275 7 H s 65 0.795636 3 C px
# 68 -0.727716 3 C s 7 -0.716729 1 C px
# 224 0.682312 11 H s 46 -0.661158 2 C pz
# 8 0.626094 1 C py 229 -0.597081 11 H pz
#
# Vector 221 Occ=0.000000D+00 E= 5.083917D+00
# MO Center= 3.4D-01, -1.3D+00, -1.5D+00, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.124517 2 C s 72 -1.398766 3 C s
# 14 -1.024800 1 C s 161 -1.012062 6 O py
# 162 0.937223 6 O pz 17 -0.888272 1 C pz
# 166 -0.843620 6 O pz 196 -0.831489 8 H s
# 157 0.810266 6 O py 134 -0.775158 5 O s
#
# Vector 222 Occ=0.000000D+00 E= 5.134902D+00
# MO Center= 6.7D-01, -5.7D-01, -2.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -1.178909 2 C s 14 1.145396 1 C s
# 65 1.054729 3 C px 214 -0.978310 10 H s
# 196 -0.937305 8 H s 15 -0.861198 1 C px
# 194 0.864961 8 H s 7 0.813222 1 C px
# 224 0.815042 11 H s 10 0.803027 1 C s
#
# Vector 223 Occ=0.000000D+00 E= 5.188913D+00
# MO Center= -1.1D+00, -7.1D-01, -8.2D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.929431 1 C s 68 1.533572 3 C s
# 133 -1.533635 5 O pz 46 1.460023 2 C pz
# 129 1.165821 5 O pz 137 1.148643 5 O pz
# 42 -1.040002 2 C pz 10 -0.797142 1 C s
# 45 0.781887 2 C py 109 -0.746794 4 Cl s
#
# Vector 224 Occ=0.000000D+00 E= 5.588992D+00
# MO Center= -1.1D+00, -7.3D-01, 1.6D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.466283 2 C s 131 1.539214 5 O px
# 134 -1.406364 5 O s 35 -1.287847 2 C s
# 53 -1.237394 2 C dxx 72 1.174780 3 C s
# 127 -1.048827 5 O px 36 0.946464 2 C px
# 132 0.893561 5 O py 148 0.832118 5 O dxx
#
# Vector 225 Occ=0.000000D+00 E= 5.608234D+00
# MO Center= 2.0D-01, -1.4D+00, -1.8D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.084765 1 C s 39 -1.577078 2 C s
# 162 1.254324 6 O pz 161 1.063215 6 O py
# 8 0.908765 1 C py 158 -0.862962 6 O pz
# 138 -0.856770 5 O s 6 -0.809841 1 C s
# 177 0.768211 6 O dxx 68 0.756612 3 C s
#
# Vector 226 Occ=0.000000D+00 E= 5.987347D+00
# MO Center= -3.7D-01, -1.3D+00, -1.4D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.785025 2 C s 72 -2.112647 3 C s
# 160 -1.624115 6 O px 244 -1.315958 13 H s
# 177 1.057823 6 O dxx 41 -1.004183 2 C py
# 39 -0.975670 2 C s 132 -0.966513 5 O py
# 156 0.969021 6 O px 45 0.859410 2 C py
#
# Vector 227 Occ=0.000000D+00 E= 6.009509D+00
# MO Center= -9.9D-01, -8.5D-01, -5.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.320128 2 C s 234 -1.522926 12 H s
# 132 1.513155 5 O py 56 -1.138834 2 C dyy
# 160 -1.061802 6 O px 244 -1.037207 13 H s
# 151 1.028297 5 O dyy 204 0.970721 9 H s
# 14 0.950565 1 C s 41 0.881879 2 C py
#
# Vector 228 Occ=0.000000D+00 E= 6.910960D+00
# MO Center= -3.3D-01, -1.3D+00, -1.4D+00, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.627306 2 C s 14 -2.027412 1 C s
# 10 -1.207352 1 C s 172 -1.207790 6 O dxy
# 146 1.070582 5 O dyz 173 1.009728 6 O dxz
# 41 0.779736 2 C py 72 -0.748531 3 C s
# 178 0.751695 6 O dxy 45 0.738617 2 C py
#
# Vector 229 Occ=0.000000D+00 E= 6.951879D+00
# MO Center= -8.8D-01, -1.0D+00, -6.9D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.626188 2 C s 146 1.572734 5 O dyz
# 39 1.240845 2 C s 72 -1.233012 3 C s
# 152 -1.009923 5 O dyz 10 -0.989816 1 C s
# 172 0.867446 6 O dxy 173 -0.745129 6 O dxz
# 57 0.645697 2 C dyz 178 -0.553145 6 O dxy
#
# Vector 230 Occ=0.000000D+00 E= 7.026323D+00
# MO Center= -4.8D-01, -1.2D+00, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.416081 3 C s 10 -1.085577 1 C s
# 144 1.088745 5 O dxz 150 -0.777197 5 O dxz
# 39 0.700837 2 C s 134 -0.685444 5 O s
# 176 0.681364 6 O dzz 174 -0.664510 6 O dyy
# 43 -0.638100 2 C s 14 0.577423 1 C s
#
# Vector 231 Occ=0.000000D+00 E= 7.048191D+00
# MO Center= -5.2D-01, -1.2D+00, -1.1D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.186510 1 C s 144 -1.152572 5 O dxz
# 134 -0.901938 5 O s 14 0.845235 1 C s
# 150 0.815759 5 O dxz 42 -0.800210 2 C pz
# 72 -0.668781 3 C s 175 -0.611056 6 O dyz
# 176 0.600373 6 O dzz 174 -0.591726 6 O dyy
#
# Vector 232 Occ=0.000000D+00 E= 7.124815D+00
# MO Center= -1.2D+00, -8.6D-01, -2.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 1.700809 5 O s 39 1.684104 2 C s
# 143 -1.476503 5 O dxy 43 -1.317205 2 C s
# 234 -1.236565 12 H s 136 1.165134 5 O py
# 149 1.128914 5 O dxy 10 -1.055077 1 C s
# 35 -0.879159 2 C s 54 0.871865 2 C dxy
#
# Vector 233 Occ=0.000000D+00 E= 7.164949D+00
# MO Center= -4.2D-01, -1.3D+00, -1.3D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 1.970889 6 O s 14 -1.626505 1 C s
# 43 1.287707 2 C s 144 1.184795 5 O dxz
# 173 1.144652 6 O dxz 244 -0.996681 13 H s
# 150 -0.914260 5 O dxz 164 -0.882199 6 O px
# 175 -0.877690 6 O dyz 179 -0.880513 6 O dxz
#
# Vector 234 Occ=0.000000D+00 E= 7.259766D+00
# MO Center= 1.7D-01, -1.6D+00, -2.0D+00, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 4.357793 6 O s 43 -1.903141 2 C s
# 175 -1.526015 6 O dyz 181 1.410815 6 O dyz
# 6 -1.297261 1 C s 244 -1.171178 13 H s
# 14 1.142400 1 C s 166 1.091222 6 O pz
# 165 1.069483 6 O py 10 -0.930033 1 C s
#
# Vector 235 Occ=0.000000D+00 E= 7.297996D+00
# MO Center= -1.3D+00, -8.3D-01, -1.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 134 4.465326 5 O s 43 -2.316084 2 C s
# 135 1.445436 5 O px 40 1.372983 2 C px
# 234 -1.321015 12 H s 35 -1.263741 2 C s
# 153 -1.125159 5 O dzz 143 1.079812 5 O dxy
# 138 1.040311 5 O s 68 -0.986353 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 7.481729D+00
# MO Center= -1.4D-02, -1.5D+00, -1.8D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 244 -1.772781 13 H s 72 1.651256 3 C s
# 164 -1.547809 6 O px 10 1.342794 1 C s
# 167 -1.144817 6 O s 138 -1.110630 5 O s
# 177 1.080183 6 O dxx 171 -1.048032 6 O dxx
# 250 -0.908020 13 H px 68 0.852443 3 C s
#
# Vector 237 Occ=0.000000D+00 E= 7.489655D+00
# MO Center= -1.2D+00, -8.7D-01, -2.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.366378 2 C s 234 -1.829921 12 H s
# 14 -1.637232 1 C s 135 -1.373487 5 O px
# 136 1.375724 5 O py 138 -1.371395 5 O s
# 39 1.274298 2 C s 45 1.199465 2 C py
# 151 1.092751 5 O dyy 145 -1.019369 5 O dyy
#
# Vector 238 Occ=0.000000D+00 E= 8.767294D+00
# MO Center= 4.8D-01, 5.9D-02, 1.1D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.031219 3 C s 64 5.975966 3 C s
# 76 -3.113750 3 C dxx 79 -3.107078 3 C dyy
# 81 -3.101315 3 C dzz 82 -2.736222 3 C dxx
# 87 -2.722879 3 C dzz 85 -2.670280 3 C dyy
# 10 -2.279476 1 C s 72 1.879026 3 C s
#
# Vector 239 Occ=0.000000D+00 E= 8.843105D+00
# MO Center= 5.5D-01, -6.4D-01, -8.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.744245 1 C s 6 4.917655 1 C s
# 39 -4.508592 2 C s 18 -2.848643 1 C dxx
# 21 -2.856586 1 C dyy 23 -2.807716 1 C dzz
# 68 2.813551 3 C s 27 -2.799024 1 C dyy
# 24 -2.782918 1 C dxx 14 2.760612 1 C s
#
# Vector 240 Occ=0.000000D+00 E= 8.848171D+00
# MO Center= 6.8D-02, -8.1D-01, -2.1D-02, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.960006 2 C s 35 4.899015 2 C s
# 43 -3.531967 2 C s 14 3.437264 1 C s
# 56 -3.176625 2 C dyy 47 -2.985365 2 C dxx
# 53 -2.992443 2 C dxx 52 -2.976874 2 C dzz
# 58 -2.974982 2 C dzz 50 -2.956786 2 C dyy
#
# Vector 241 Occ=0.000000D+00 E= 1.434329D+01
# MO Center= 7.5D-02, 1.9D+00, 9.3D-01, r^2= 3.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.352645 4 Cl s 92 4.868599 4 Cl s
# 90 -3.142729 4 Cl s 113 -2.636646 4 Cl dxx
# 116 -2.644005 4 Cl dyy 118 -2.636312 4 Cl dzz
# 119 -2.111010 4 Cl dxx 124 -2.111672 4 Cl dzz
# 122 -2.077684 4 Cl dyy 109 -1.632705 4 Cl s
#
# Vector 242 Occ=0.000000D+00 E= 1.775402D+01
# MO Center= 2.1D-01, -1.6D+00, -2.1D+00, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 7.717774 6 O s 163 6.215862 6 O s
# 43 -5.324927 2 C s 14 5.068717 1 C s
# 174 -3.313837 6 O dyy 176 -3.311627 6 O dzz
# 171 -3.293867 6 O dxx 167 -3.128361 6 O s
# 182 -2.726517 6 O dzz 180 -2.711777 6 O dyy
#
# Vector 243 Occ=0.000000D+00 E= 1.781792D+01
# MO Center= -1.5D+00, -7.6D-01, 1.4D-02, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.640126 5 O s 134 6.579362 5 O s
# 43 5.753396 2 C s 138 -3.898652 5 O s
# 142 -3.310776 5 O dxx 147 -3.320178 5 O dzz
# 145 -3.303267 5 O dyy 14 -2.922346 1 C s
# 148 -2.801416 5 O dxx 153 -2.781180 5 O dzz
#
# Vector 244 Occ=0.000000D+00 E= 2.602350D+01
# MO Center= 7.7D-02, 1.9D+00, 9.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.224448 4 Cl px 94 3.199299 4 Cl px
# 100 -2.304505 4 Cl px 103 1.266164 4 Cl px
# 99 -1.163732 4 Cl pz 96 -1.154658 4 Cl pz
# 102 0.831885 4 Cl pz 106 -0.618593 4 Cl px
# 98 0.472983 4 Cl py 95 0.469337 4 Cl py
#
# Vector 245 Occ=0.000000D+00 E= 2.615210D+01
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.475450 2 C s 99 -3.262757 4 Cl pz
# 96 -3.241056 4 Cl pz 102 2.353618 4 Cl pz
# 72 -2.025207 3 C s 14 -1.851475 1 C s
# 39 -1.842082 2 C s 105 -1.328895 4 Cl pz
# 97 -1.121532 4 Cl px 94 -1.114140 4 Cl px
#
# Vector 246 Occ=0.000000D+00 E= 2.718058D+01
# MO Center= 8.5D-02, 1.8D+00, 9.3D-01, r^2= 5.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 3.520724 4 Cl py 98 3.510689 4 Cl py
# 101 -2.751319 4 Cl py 104 2.017185 4 Cl py
# 39 1.760427 2 C s 68 1.752736 3 C s
# 93 -1.147982 4 Cl s 70 0.902142 3 C py
# 92 0.782990 4 Cl s 10 -0.719266 1 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.505491D+01
# MO Center= 4.2D-01, -2.7D-02, 1.1D+00, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.692079 3 C s 64 5.181401 3 C s
# 39 4.380515 2 C s 60 -4.220309 3 C s
# 43 -3.509532 2 C s 14 3.072841 1 C s
# 85 -2.872467 3 C dyy 87 -2.715789 3 C dzz
# 82 -2.702031 3 C dxx 79 -2.609034 3 C dyy
#
# Vector 248 Occ=0.000000D+00 E= 3.551067D+01
# MO Center= 5.0D-01, -6.4D-01, -7.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.364127 1 C s 39 6.753770 2 C s
# 6 4.694521 1 C s 2 -3.872007 1 C s
# 68 -3.637735 3 C s 14 3.556696 1 C s
# 43 -3.050994 2 C s 24 -2.675134 1 C dxx
# 29 -2.672338 1 C dzz 27 -2.495192 1 C dyy
#
# Vector 249 Occ=0.000000D+00 E= 3.588133D+01
# MO Center= 1.9D-01, -7.2D-01, -1.1D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.674888 2 C s 10 -7.031446 1 C s
# 68 -3.890125 3 C s 31 -3.756451 2 C s
# 35 3.768193 2 C s 56 -3.028088 2 C dyy
# 53 -2.895696 2 C dxx 58 -2.843233 2 C dzz
# 2 2.416096 1 C s 50 -2.328635 2 C dyy
#
# Vector 250 Occ=0.000000D+00 E= 6.729951D+01
# MO Center= 9.4D-02, -1.6D+00, -1.9D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 163 5.952975 6 O s 159 5.157151 6 O s
# 14 4.868136 1 C s 43 -4.568630 2 C s
# 155 -4.190246 6 O s 167 -3.261029 6 O s
# 154 2.613898 6 O s 180 -2.380284 6 O dyy
# 182 -2.388835 6 O dzz 177 -2.361646 6 O dxx
#
# Vector 251 Occ=0.000000D+00 E= 6.771782D+01
# MO Center= -1.3D+00, -8.2D-01, -1.3D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.467127 2 C s 134 6.490309 5 O s
# 130 5.119471 5 O s 14 -4.340000 1 C s
# 138 -4.261607 5 O s 126 -4.222355 5 O s
# 125 2.620894 5 O s 148 -2.514943 5 O dxx
# 151 -2.471986 5 O dyy 153 -2.477071 5 O dzz
#
# Vector 252 Occ=0.000000D+00 E= 2.211169D+02
# MO Center= 7.6D-02, 1.9D+00, 9.3D-01, r^2= 2.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.979111 4 Cl s 90 -1.766589 4 Cl s
# 88 -1.555297 4 Cl s 93 1.201013 4 Cl s
# 92 1.088523 4 Cl s 91 0.776493 4 Cl s
# 113 -0.623578 4 Cl dxx 116 -0.624979 4 Cl dyy
# 118 -0.623500 4 Cl dzz 119 -0.469043 4 Cl dxx
#
#
# center of mass
# --------------
# x = -0.04366093 y = 0.10909440 z = 0.04812971
#
# moments of inertia (a.u.)
# ------------------
# 1222.583674264473 -43.041639434181 21.327906093276
# -43.041639434181 722.562980809280 -447.595489246237
# 21.327906093276 -447.595489246237 868.447337492233
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
#
# 1 1 0 0 0.290585 0.689591 0.689591 -1.088598
# 1 0 1 0 0.191831 -0.265273 -0.265273 0.722376
# 1 0 0 1 0.768894 -0.258061 -0.258061 1.285016
#
# 2 2 0 0 -31.722866 -70.040044 -70.040044 108.357222
# 2 1 1 0 -1.412803 -10.756763 -10.756763 20.100722
# 2 1 0 1 3.537477 6.104676 6.104676 -8.671875
# 2 0 2 0 -37.930997 -193.489529 -193.489529 349.048062
# 2 0 1 1 -4.991911 -115.232359 -115.232359 225.472808
# 2 0 0 2 -35.121774 -164.662248 -164.662248 294.202721
#
#
# Task times cpu: 308.8s wall: 308.9s
#
#
# NWChem Input Module
# -------------------
#
#
#
# Limits (a.u.) specified for the density plot:
# ---------------------------------------------
#
# From To # of spacings
#X -28.34590 28.34590 96
#Y -28.34590 28.34590 96
#Z -28.34590 28.34590 96
#
# Total number of grid points = 912673
#
# 1-st set of MOs : dft-b3lyp-C3Cl1H7O2-74691.movecs
# Output is written to : homo-restricted.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : ALPHA
# The orbital 29 is plotted
# max element 0.36369853796842816
#
# Task times cpu: 1.5s wall: 1.5s
#
#
# NWChem Input Module
# -------------------
#
#
#
# Limits (a.u.) specified for the density plot:
# ---------------------------------------------
#
# From To # of spacings
#X -28.34590 28.34590 96
#Y -28.34590 28.34590 96
#Z -28.34590 28.34590 96
#
# Total number of grid points = 912673
#
# 1-st set of MOs : dft-b3lyp-C3Cl1H7O2-74691.movecs
# Output is written to : lumo-restricted.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : ALPHA
# The orbital 30 is plotted
# max element 0.18738831241991791
#
# Task times cpu: 1.5s wall: 1.5s
#
#
# NWChem Input Module
# -------------------
#
#
# Summary of allocated global arrays
#-----------------------------------
# No active global arrays
#
#
#
# GA Statistics for process 0
# ------------------------------
#
# create destroy get put acc scatter gather read&inc
#calls: 1.38e+04 1.38e+04 1.55e+08 4.39e+05 5.26e+06 0 0 7.36e+05
#number of processes/call 1.00e+00 1.01e+00 1.00e+00 0.00e+00 0.00e+00
#bytes total: 4.09e+11 3.39e+09 1.80e+10 0.00e+00 0.00e+00 5.89e+06
#bytes remote: 2.62e+08 7.45e+07 2.98e+08 0.00e+00 0.00e+00 0.00e+00
#Max memory consumed for GA by this process: 18289152 bytes
#
#MA_summarize_allocated_blocks: starting scan ...
#MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
#MA usage statistics:
#
# allocation statistics:
# heap stack
# ---- -----
# current number of blocks 0 0
# maximum number of blocks 24 55
# current total bytes 0 0
# maximum total bytes 101768 34682008
# maximum total K-bytes 102 34683
# maximum total M-bytes 1 35
#
#
# CITATION
# --------
# Please cite the following reference when publishing
# results obtained with NWChem:
#
# M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
# T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
# E. Apra, T.L. Windus, W.A. de Jong
# "NWChem: a comprehensive and scalable open-source
# solution for large scale molecular simulations"
# Comput. Phys. Commun. 181, 1477 (2010)
# doi:10.1016/j.cpc.2010.04.018
#
# AUTHORS
# -------
# E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
# T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
# J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
# S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
# V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
# M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
# R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
# R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
# J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
# A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
# A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
# H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
# K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
# H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
# A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
# R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
# K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
# A. T. Wong, Z. Zhang.
#
# Total times cpu: 23672.8s wall: 23674.3s
#
#
## MYMACHINENAME: Eric Bylaska - we20961.emsl.pnl.gov :MYMACHINENAME
#
title "swnc: e theory=ccsd(t) formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:OCC(O)CCl:osmiles
echo
start ccsdt-xxx-C3Cl1H7O2-77588
memory stack 800 mb heap 100 mb global 1000 mb
charge 0
geometry units angstroms print xyz noautosym
C 0.663434 -0.658881 -1.156658
C -0.035611 -0.825702 0.190455
C 0.467318 0.103781 1.281505
Cl 0.075780 1.852870 0.928180
O -1.450145 -0.746955 0.027666
O 0.210626 -1.630869 -2.084474
H 1.737545 -0.810666 -1.044055
H 0.502747 0.354604 -1.538460
H 0.151671 -1.844326 0.541164
H 1.546411 0.048173 1.391063
H -0.014821 -0.114554 2.228406
H -1.689755 0.183992 -0.060164
H -0.752810 -1.626350 -2.054361
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
Cl library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
scf
maxiter 501
end
ccsd
freeze atomic
maxiter 51
end
task ccsd(t) energy ignore
######################### END NWCHEM INPUT DECK - NWJOB 77588 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow3
program = /home/bylaska/bin/nwchem
date = Sun Oct 1 07:57:12 2017
compiled = Thu_Sep_21_09:43:30_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29081
ga revision = 10752
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = ccsdt-xxx-C3Cl1H7O2-77588.
data base = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-C3Cl1H7O2-77588.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 13107198 doubles = 100.0 Mbytes
stack = 104857595 doubles = 800.0 Mbytes
global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: e theory=ccsd(t) formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
--------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.67336603 -0.66547167 -1.16838216
2 C 6.0000 -0.02567897 -0.83229267 0.17873084
3 C 6.0000 0.47725003 0.09719033 1.26978084
4 Cl 17.0000 0.08571203 1.84627933 0.91645584
5 O 8.0000 -1.44021297 -0.75354567 0.01594184
6 O 8.0000 0.22055803 -1.63745967 -2.09619816
7 H 1.0000 1.74747703 -0.81725667 -1.05577916
8 H 1.0000 0.51267903 0.34801333 -1.55018416
9 H 1.0000 0.16160303 -1.85091667 0.52943984
10 H 1.0000 1.55634303 0.04158233 1.37933884
11 H 1.0000 -0.00488897 -0.12114467 2.21668184
12 H 1.0000 -1.67982297 0.17740133 -0.07188816
13 H 1.0000 -0.74287797 -1.63294067 -2.06608516
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 309.5211336340
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.52683
2 Stretch 1 6 1.41797
3 Stretch 1 7 1.09061
4 Stretch 1 8 1.09487
5 Stretch 2 3 1.51897
6 Stretch 2 5 1.42605
7 Stretch 2 9 1.09347
8 Stretch 3 4 1.82687
9 Stretch 3 10 1.08606
10 Stretch 3 11 1.08478
11 Stretch 5 12 0.96529
12 Stretch 6 13 0.96392
13 Bend 1 2 3 114.53751
14 Bend 1 2 5 110.32801
15 Bend 1 2 9 107.83912
16 Bend 1 6 13 107.18879
17 Bend 2 1 6 110.86757
18 Bend 2 1 7 110.15819
19 Bend 2 1 8 109.97536
20 Bend 2 3 4 112.08509
21 Bend 2 3 10 111.72179
22 Bend 2 3 11 110.89559
23 Bend 2 5 12 108.05102
24 Bend 3 2 5 112.12513
25 Bend 3 2 9 106.43636
26 Bend 4 3 10 106.34839
27 Bend 4 3 11 105.44225
28 Bend 5 2 9 104.94816
29 Bend 6 1 7 106.65815
30 Bend 6 1 8 111.06834
31 Bend 7 1 8 108.02163
32 Bend 10 3 11 110.07468
33 Torsion 1 2 3 4 66.71169
34 Torsion 1 2 3 10 -52.53904
35 Torsion 1 2 3 11 -175.74062
36 Torsion 1 2 5 12 -78.37550
37 Torsion 2 1 6 13 48.63455
38 Torsion 3 2 1 6 175.37372
39 Torsion 3 2 1 7 57.55043
40 Torsion 3 2 1 8 -61.40271
41 Torsion 3 2 5 12 50.57844
42 Torsion 4 3 2 5 -60.00391
43 Torsion 4 3 2 9 -174.22463
44 Torsion 5 2 1 6 -56.99021
45 Torsion 5 2 1 7 -174.81351
46 Torsion 5 2 1 8 66.23336
47 Torsion 5 2 3 10 -179.25464
48 Torsion 5 2 3 11 57.54378
49 Torsion 6 1 2 9 57.10120
50 Torsion 7 1 2 9 -60.72209
51 Torsion 7 1 6 13 168.57020
52 Torsion 8 1 2 9 -179.67523
53 Torsion 8 1 6 13 -73.95678
54 Torsion 9 2 3 10 66.52463
55 Torsion 9 2 3 11 -56.67695
56 Torsion 9 2 5 12 165.70922
XYZ format geometry
-------------------
13
geometry
C 0.67336603 -0.66547167 -1.16838216
C -0.02567897 -0.83229267 0.17873084
C 0.47725003 0.09719033 1.26978084
Cl 0.08571203 1.84627933 0.91645584
O -1.44021297 -0.75354567 0.01594184
O 0.22055803 -1.63745967 -2.09619816
H 1.74747703 -0.81725667 -1.05577916
H 0.51267903 0.34801333 -1.55018416
H 0.16160303 -1.85091667 0.52943984
H 1.55634303 0.04158233 1.37933884
H -0.00488897 -0.12114467 2.21668184
H -1.67982297 0.17740133 -0.07188816
H -0.74287797 -1.63294067 -2.06608516
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.88529 | 1.52683
3 C | 2 C | 2.87043 | 1.51897
4 Cl | 3 C | 3.45228 | 1.82687
5 O | 2 C | 2.69484 | 1.42605
6 O | 1 C | 2.67957 | 1.41797
7 H | 1 C | 2.06096 | 1.09061
8 H | 1 C | 2.06901 | 1.09487
9 H | 2 C | 2.06635 | 1.09347
10 H | 3 C | 2.05237 | 1.08606
11 H | 3 C | 2.04994 | 1.08478
12 H | 5 O | 1.82414 | 0.96529
13 H | 6 O | 1.82154 | 0.96392
------------------------------------------------------------------------------
number of included internuclear distances: 12
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 O | 110.87
2 C | 1 C | 7 H | 110.16
2 C | 1 C | 8 H | 109.98
6 O | 1 C | 7 H | 106.66
6 O | 1 C | 8 H | 111.07
7 H | 1 C | 8 H | 108.02
1 C | 2 C | 3 C | 114.54
1 C | 2 C | 5 O | 110.33
1 C | 2 C | 9 H | 107.84
3 C | 2 C | 5 O | 112.13
3 C | 2 C | 9 H | 106.44
5 O | 2 C | 9 H | 104.95
2 C | 3 C | 4 Cl | 112.09
2 C | 3 C | 10 H | 111.72
2 C | 3 C | 11 H | 110.90
4 Cl | 3 C | 10 H | 106.35
4 Cl | 3 C | 11 H | 105.44
10 H | 3 C | 11 H | 110.07
2 C | 5 O | 12 H | 108.05
1 C | 6 O | 13 H | 107.19
------------------------------------------------------------------------------
number of included internuclear angles: 20
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
NWChem SCF Module
-----------------
swnc: e theory=ccsd(t) formula=C3Cl1H7O2 charge=0 mult=1 machinejob:Shirky
ao basis = "ao basis"
functions = 252
atoms = 13
closed shells = 29
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-C3Cl1H7O2-77588.movecs
use symmetry = F
symmetry adapt = F
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Forming initial guess at 4.5s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -725.53969995
Non-variational initial energy
------------------------------
Total energy = -728.493077
1-e energy = -1611.588358
2-e energy = 573.574147
HOMO = -0.333572
LUMO = 0.019333
Starting SCF solution at 7.1s
----------------------------------------------
Quadratically convergent ROHF
Convergence threshold : 1.000E-06
Maximum no. of iterations : 501
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
Integral file = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-C3Cl1H7O2-77588.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 490 Max. records in file = 28412
No. of bits per label = 8 No. of bits per value = 64
#quartets = 1.635D+07 #integrals = 3.828D+08 #direct = 0.0% #cached =100.0%
File balance: exchanges= 251 moved= 1119 time= 0.3
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -726.8867955469 1.31D+00 1.09D-01 16.0
2 -726.9810460790 4.53D-01 6.15D-02 19.8
3 -726.9969355146 2.64D-02 2.23D-03 24.7
4 -726.9970117832 2.55D-04 2.48D-05 31.9
5 -726.9970117920 7.08D-08 7.21D-09 43.4
Final RHF results
------------------
Total SCF energy = -726.997011792031
One-electron energy = -1615.806265601997
Two-electron energy = 579.288120175920
Nuclear repulsion energy = 309.521133634046
Time for solution = 37.6s
Final eigenvalues
-----------------
1
1 -104.8400
2 -20.5820
3 -20.5630
4 -11.3147
5 -11.3093
6 -11.2863
7 -10.5657
8 -8.0340
9 -8.0313
10 -8.0312
11 -1.3928
12 -1.3587
13 -1.1467
14 -1.0334
15 -0.9295
16 -0.8353
17 -0.7212
18 -0.6866
19 -0.6782
20 -0.6304
21 -0.6235
22 -0.5906
23 -0.5541
24 -0.5270
25 -0.5131
26 -0.4836
27 -0.4663
28 -0.4543
29 -0.4323
30 0.0379
31 0.0517
32 0.0568
33 0.0633
34 0.0802
35 0.0844
36 0.0889
37 0.1038
38 0.1251
39 0.1457
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.392782D+00
MO Center= -9.3D-01, -8.0D-01, -3.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.454412 5 O s 134 0.288308 5 O s
159 0.216085 6 O s 126 -0.154094 5 O s
35 0.151824 2 C s
Vector 12 Occ=2.000000D+00 E=-1.358660D+00
MO Center= -1.3D-01, -1.3D+00, -1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.473477 6 O s 163 0.292658 6 O s
130 -0.241079 5 O s 155 -0.159576 6 O s
134 -0.155544 5 O s
Vector 13 Occ=2.000000D+00 E=-1.146655D+00
MO Center= 1.9D-01, 1.0D+00, 9.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.532250 4 Cl s 91 -0.303170 4 Cl s
64 0.281205 3 C s 93 0.210005 4 Cl s
90 -0.157822 4 Cl s
Vector 14 Occ=2.000000D+00 E=-1.033440D+00
MO Center= 1.5D-01, -1.3D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.351875 4 Cl s 35 -0.307212 2 C s
6 -0.217889 1 C s 91 -0.199344 4 Cl s
43 0.190679 2 C s
Vector 15 Occ=2.000000D+00 E=-9.295062D-01
MO Center= 4.6D-01, -2.2D-01, -3.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.305978 1 C s 64 -0.287256 3 C s
92 0.234846 4 Cl s
Vector 16 Occ=2.000000D+00 E=-8.353080D-01
MO Center= -6.1D-02, -5.2D-01, 1.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.252999 2 C s 64 -0.197954 3 C s
43 -0.186448 2 C s 6 -0.163392 1 C s
Vector 17 Occ=2.000000D+00 E=-7.212104D-01
MO Center= -8.3D-02, -9.1D-01, -7.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.213591 6 O px 43 0.162742 2 C s
Vector 18 Occ=2.000000D+00 E=-6.866242D-01
MO Center= -2.3D-01, -5.2D-01, -2.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.194508 5 O py
Vector 19 Occ=2.000000D+00 E=-6.781643D-01
MO Center= 7.3D-02, -4.7D-01, 9.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.171444 3 C px 131 -0.167671 5 O px
Vector 20 Occ=2.000000D+00 E=-6.304138D-01
MO Center= 6.6D-02, -6.8D-01, -6.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.196539 6 O pz 166 0.166278 6 O pz
8 -0.152630 1 C py
Vector 21 Occ=2.000000D+00 E=-6.235407D-01
MO Center= 1.1D-01, -3.7D-01, 3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.157969 6 O px 224 0.156298 11 H s
Vector 22 Occ=2.000000D+00 E=-5.905908D-01
MO Center= 4.7D-01, -7.0D-01, -7.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.233079 6 O py 165 0.194706 6 O py
184 -0.157079 7 H s 7 -0.152673 1 C px
104 0.152117 4 Cl py
Vector 23 Occ=2.000000D+00 E=-5.540803D-01
MO Center= -2.7D-01, -6.0D-02, 2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.272933 4 Cl py 131 0.181976 5 O px
95 -0.163855 4 Cl py 135 0.163271 5 O px
Vector 24 Occ=2.000000D+00 E=-5.269749D-01
MO Center= -2.9D-01, -9.4D-01, -8.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.252332 5 O pz 137 0.241520 5 O pz
162 0.199395 6 O pz 166 0.182029 6 O pz
129 0.163737 5 O pz 160 -0.154250 6 O px
Vector 25 Occ=2.000000D+00 E=-5.130918D-01
MO Center= -1.5D-01, -3.4D-02, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.285698 2 C s 104 -0.233656 4 Cl py
37 -0.175597 2 C py 66 0.172581 3 C py
105 0.165960 4 Cl pz 204 0.165085 9 H s
132 0.153447 5 O py
Vector 26 Occ=2.000000D+00 E=-4.836012D-01
MO Center= -5.9D-02, -8.4D-01, -8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.242042 5 O pz 133 0.237943 5 O pz
161 -0.213544 6 O py 165 -0.194501 6 O py
129 0.154910 5 O pz 184 -0.153264 7 H s
Vector 27 Occ=2.000000D+00 E=-4.662563D-01
MO Center= 8.3D-02, 6.6D-01, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.429033 4 Cl pz 108 0.287830 4 Cl pz
96 -0.246757 4 Cl pz 43 0.241864 2 C s
102 0.179833 4 Cl pz
Vector 28 Occ=2.000000D+00 E=-4.543449D-01
MO Center= 1.3D-01, 1.5D+00, 9.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.530833 4 Cl px 106 0.359330 4 Cl px
94 -0.304026 4 Cl px 100 0.221483 4 Cl px
43 0.196211 2 C s
Vector 29 Occ=2.000000D+00 E=-4.323499D-01
MO Center= 7.2D-02, -1.4D-01, -3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.381331 2 C s 105 0.317122 4 Cl pz
108 0.225910 4 Cl pz 14 -0.200437 1 C s
166 0.195674 6 O pz 162 0.193037 6 O pz
96 -0.181571 4 Cl pz 38 0.162632 2 C pz
Vector 30 Occ=0.000000D+00 E= 3.794594D-02
MO Center= 1.4D+00, -1.1D+00, 1.9D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.684333 3 C s 14 7.553339 1 C s
43 -5.384479 2 C s 206 -2.596209 9 H s
45 -2.507379 2 C py 226 -2.348138 11 H s
216 -1.883124 10 H s 17 1.136082 1 C pz
46 1.005046 2 C pz 167 -0.968720 6 O s
Vector 31 Occ=0.000000D+00 E= 5.169360D-02
MO Center= -1.1D+00, 5.2D-01, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.946114 1 C s 72 -4.056702 3 C s
196 -3.281121 8 H s 109 2.797647 4 Cl s
216 2.372187 10 H s 236 -1.580495 12 H s
74 -1.264487 3 C py 246 -1.197170 13 H s
167 -1.083323 6 O s 111 -0.969238 4 Cl py
Vector 32 Occ=0.000000D+00 E= 5.679690D-02
MO Center= 1.4D+00, -4.9D-01, 8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.650941 1 C s 43 -3.897435 2 C s
226 3.652884 11 H s 186 -3.485220 7 H s
72 -2.781343 3 C s 216 -2.542800 10 H s
73 2.286125 3 C px 206 1.843456 9 H s
109 1.169435 4 Cl s 45 1.063115 2 C py
Vector 33 Occ=0.000000D+00 E= 6.333017D-02
MO Center= 2.7D-01, -1.8D+00, 8.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 6.239703 9 H s 45 4.036339 2 C py
72 3.756122 3 C s 14 -3.103756 1 C s
43 -3.010876 2 C s 226 -2.446573 11 H s
216 -1.924173 10 H s 246 1.166915 13 H s
167 0.991099 6 O s 236 -0.892807 12 H s
Vector 34 Occ=0.000000D+00 E= 8.022614D-02
MO Center= 6.1D-01, -1.0D-01, -2.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.241255 1 C s 72 -6.128434 3 C s
216 5.559492 10 H s 226 -4.668095 11 H s
43 -4.251871 2 C s 196 -4.072337 8 H s
75 2.856059 3 C pz 73 -2.538884 3 C px
186 -2.357531 7 H s 46 2.233480 2 C pz
Vector 35 Occ=0.000000D+00 E= 8.442070D-02
MO Center= -5.4D-01, -2.3D-01, -8.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.584867 2 C s 72 -15.198373 3 C s
14 -9.232962 1 C s 45 4.556528 2 C py
196 4.360111 8 H s 186 -4.279829 7 H s
15 3.559311 1 C px 236 -3.008816 12 H s
246 2.364840 13 H s 75 2.292192 3 C pz
Vector 36 Occ=0.000000D+00 E= 8.891111D-02
MO Center= 7.6D-01, 2.1D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.930958 2 C s 72 -6.957247 3 C s
206 -5.929398 9 H s 186 5.663517 7 H s
196 -4.401347 8 H s 109 4.318246 4 Cl s
226 3.552904 11 H s 45 -3.278055 2 C py
14 -2.699106 1 C s 216 -2.296694 10 H s
Vector 37 Occ=0.000000D+00 E= 1.037623D-01
MO Center= -8.2D-02, 1.4D+00, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.144765 2 C s 109 -5.262277 4 Cl s
74 3.947371 3 C py 196 -3.663215 8 H s
14 -2.805908 1 C s 111 2.611490 4 Cl py
186 2.062241 7 H s 16 1.374058 1 C py
246 1.374672 13 H s 236 -1.332826 12 H s
Vector 38 Occ=0.000000D+00 E= 1.251028D-01
MO Center= 2.6D-01, -4.1D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.681361 2 C s 72 -8.014127 3 C s
44 3.945592 2 C px 45 3.331646 2 C py
75 2.587250 3 C pz 15 -1.768871 1 C px
17 -1.624236 1 C pz 39 -1.593877 2 C s
14 -1.479247 1 C s 167 -1.402759 6 O s
Vector 39 Occ=0.000000D+00 E= 1.456685D-01
MO Center= 7.3D-01, -7.5D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.178460 2 C s 72 -12.223860 3 C s
14 -11.653430 1 C s 45 5.914899 2 C py
17 -4.971618 1 C pz 15 3.260778 1 C px
206 3.159633 9 H s 75 2.994021 3 C pz
73 2.666006 3 C px 74 2.559113 3 C py
Vector 40 Occ=0.000000D+00 E= 1.585754D-01
MO Center= 6.0D-01, 3.7D-01, 8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.337860 1 C s 43 -9.000187 2 C s
46 4.584417 2 C pz 17 4.063385 1 C pz
15 -3.948403 1 C px 109 -3.039026 4 Cl s
74 3.001399 3 C py 226 -2.109245 11 H s
73 -1.784585 3 C px 167 -1.486853 6 O s
Vector 41 Occ=0.000000D+00 E= 1.598242D-01
MO Center= 6.3D-01, 1.3D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.749392 2 C s 75 6.368881 3 C pz
14 -6.140487 1 C s 72 -5.502726 3 C s
216 -5.097191 10 H s 109 3.717770 4 Cl s
186 3.354705 7 H s 16 2.890281 1 C py
73 2.359616 3 C px 46 -2.339110 2 C pz
Vector 42 Occ=0.000000D+00 E= 1.634923D-01
MO Center= -1.5D-01, -7.4D-03, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.955198 1 C s 43 -13.586187 2 C s
15 -5.309344 1 C px 46 5.053330 2 C pz
17 4.772809 1 C pz 44 -4.442706 2 C px
167 -3.497830 6 O s 206 -3.499379 9 H s
186 2.679289 7 H s 138 -2.534823 5 O s
Vector 43 Occ=0.000000D+00 E= 1.673319D-01
MO Center= 4.8D-01, 7.8D-01, 8.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.010161 1 C s 46 3.525720 2 C pz
16 -2.564714 1 C py 45 2.353564 2 C py
110 1.786900 4 Cl px 43 -1.437110 2 C s
111 1.372665 4 Cl py 68 -1.239473 3 C s
72 1.215757 3 C s 109 -1.093437 4 Cl s
Vector 44 Occ=0.000000D+00 E= 1.698213D-01
MO Center= 1.6D-02, -1.3D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.117094 3 C s 14 10.006776 1 C s
206 -4.425284 9 H s 45 -3.955934 2 C py
44 -3.916677 2 C px 43 -3.752232 2 C s
226 -2.504285 11 H s 138 -2.114805 5 O s
46 2.015110 2 C pz 167 -1.994294 6 O s
Vector 45 Occ=0.000000D+00 E= 1.767182D-01
MO Center= 7.1D-01, -1.9D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.538637 3 C s 43 -11.810134 2 C s
186 -6.238301 7 H s 15 4.557260 1 C px
109 -4.303409 4 Cl s 16 -4.253127 1 C py
196 3.893738 8 H s 14 2.693270 1 C s
138 2.063311 5 O s 46 -1.820410 2 C pz
Vector 46 Occ=0.000000D+00 E= 1.871978D-01
MO Center= 1.1D-01, -9.7D-01, 4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.868546 3 C s 46 -11.081480 2 C pz
43 -10.064122 2 C s 45 -8.195281 2 C py
74 -7.332596 3 C py 109 5.118999 4 Cl s
73 -4.929260 3 C px 206 -4.949769 9 H s
216 3.543279 10 H s 167 -3.056899 6 O s
Vector 47 Occ=0.000000D+00 E= 1.969676D-01
MO Center= 7.5D-01, 7.1D-01, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.725257 1 C s 43 -13.737429 2 C s
196 -9.836575 8 H s 16 4.130031 1 C py
206 3.728238 9 H s 72 3.398886 3 C s
73 -2.920467 3 C px 226 -2.868213 11 H s
167 -2.531813 6 O s 195 -2.370218 8 H s
Vector 48 Occ=0.000000D+00 E= 2.006863D-01
MO Center= -3.7D-02, -6.3D-01, 7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.641875 3 C s 43 -18.076454 2 C s
46 -12.710631 2 C pz 14 -10.672950 1 C s
74 -6.919329 3 C py 206 6.821354 9 H s
73 -5.049210 3 C px 44 -4.958849 2 C px
196 4.357482 8 H s 45 3.425145 2 C py
Vector 49 Occ=0.000000D+00 E= 2.021624D-01
MO Center= 6.3D-01, -6.5D-02, 1.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.808877 2 C s 14 -15.700013 1 C s
73 -8.175866 3 C px 44 7.508833 2 C px
226 -6.365472 11 H s 216 5.594702 10 H s
17 -5.192554 1 C pz 72 5.104092 3 C s
109 -4.856722 4 Cl s 196 -4.852157 8 H s
Vector 50 Occ=0.000000D+00 E= 2.172474D-01
MO Center= 4.3D-01, -4.4D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.999093 3 C s 14 -17.648763 1 C s
45 -10.367951 2 C py 75 -9.298540 3 C pz
43 -9.091269 2 C s 46 -8.867183 2 C pz
109 -8.217046 4 Cl s 186 7.640813 7 H s
17 -7.216316 1 C pz 226 5.861994 11 H s
Vector 51 Occ=0.000000D+00 E= 2.258293D-01
MO Center= 7.0D-01, 1.7D-01, 9.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.622679 2 C s 72 -38.630516 3 C s
109 6.596836 4 Cl s 75 5.585796 3 C pz
206 -4.428351 9 H s 216 4.273053 10 H s
44 3.748631 2 C px 46 3.478089 2 C pz
74 3.383364 3 C py 15 2.723619 1 C px
Vector 52 Occ=0.000000D+00 E= 2.313059D-01
MO Center= -1.3D-01, 4.1D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.613747 2 C s 14 38.142509 1 C s
72 15.499143 3 C s 46 7.081369 2 C pz
17 6.949210 1 C pz 109 -6.791928 4 Cl s
45 -5.318514 2 C py 226 -4.549810 11 H s
15 -4.477738 1 C px 44 -4.032339 2 C px
Vector 53 Occ=0.000000D+00 E= 2.485586D-01
MO Center= 4.0D-01, 9.3D-02, 5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.889363 2 C s 14 -31.658545 1 C s
109 -18.437675 4 Cl s 45 10.697140 2 C py
74 9.062796 3 C py 17 -7.321823 1 C pz
44 7.048016 2 C px 111 5.669033 4 Cl py
46 -5.575897 2 C pz 206 5.437765 9 H s
Vector 54 Occ=0.000000D+00 E= 2.825751D-01
MO Center= -1.8D-01, -5.4D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.540933 3 C s 46 -4.106261 2 C pz
43 -3.840309 2 C s 39 -3.517306 2 C s
75 -2.895601 3 C pz 225 2.719478 11 H s
74 -2.396983 3 C py 245 -2.318125 13 H s
44 -2.253580 2 C px 138 -1.798169 5 O s
Vector 55 Occ=0.000000D+00 E= 2.905401D-01
MO Center= -1.5D-01, -3.7D-01, -8.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.226533 2 C s 14 -13.180730 1 C s
72 -6.513543 3 C s 109 4.724890 4 Cl s
39 4.271003 2 C s 17 -3.147147 1 C pz
10 -2.756178 1 C s 138 -2.727688 5 O s
46 -2.587635 2 C pz 195 2.416421 8 H s
Vector 56 Occ=0.000000D+00 E= 3.012749D-01
MO Center= -2.3D-01, -7.6D-01, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.787618 2 C s 72 -8.039385 3 C s
14 -7.427589 1 C s 45 5.052362 2 C py
245 3.575088 13 H s 186 -3.021185 7 H s
196 2.806980 8 H s 73 2.651016 3 C px
167 -2.519366 6 O s 206 2.418788 9 H s
Vector 57 Occ=0.000000D+00 E= 3.167992D-01
MO Center= 9.3D-02, -1.1D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.072260 2 C s 72 -7.060456 3 C s
109 -6.459109 4 Cl s 10 5.209987 1 C s
45 4.422902 2 C py 74 4.126758 3 C py
185 -3.123306 7 H s 14 3.096607 1 C s
138 -2.607517 5 O s 46 2.553852 2 C pz
Vector 58 Occ=0.000000D+00 E= 3.348331D-01
MO Center= -8.5D-01, -3.4D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.129864 2 C s 72 -22.107675 3 C s
14 -17.323150 1 C s 45 7.764919 2 C py
39 -5.520226 2 C s 75 5.024979 3 C pz
15 4.834667 1 C px 206 3.097119 9 H s
46 -2.743949 2 C pz 17 -2.687117 1 C pz
Vector 59 Occ=0.000000D+00 E= 3.434789D-01
MO Center= 1.0D-02, -9.8D-01, -2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.684448 2 C s 72 -8.119735 3 C s
14 -6.747268 1 C s 205 -4.107335 9 H s
39 3.994159 2 C s 10 -3.577892 1 C s
73 3.571196 3 C px 235 3.149273 12 H s
138 -3.046721 5 O s 46 2.718991 2 C pz
Vector 60 Occ=0.000000D+00 E= 3.455845D-01
MO Center= 1.6D-01, -8.5D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.655870 1 C s 43 -13.495989 2 C s
46 7.206627 2 C pz 109 -5.285834 4 Cl s
17 3.840018 1 C pz 185 -3.700947 7 H s
74 2.874748 3 C py 93 2.131817 4 Cl s
245 2.124224 13 H s 235 2.111850 12 H s
Vector 61 Occ=0.000000D+00 E= 3.675104D-01
MO Center= -8.3D-02, -4.7D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.082155 3 C s 43 -4.754352 2 C s
14 4.662306 1 C s 44 -4.333707 2 C px
46 -4.342339 2 C pz 225 -4.317595 11 H s
39 -4.128348 2 C s 68 4.013865 3 C s
109 -4.017659 4 Cl s 195 -3.211961 8 H s
Vector 62 Occ=0.000000D+00 E= 3.734355D-01
MO Center= -1.5D-01, -6.2D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.802202 3 C s 14 -17.663014 1 C s
109 -8.228246 4 Cl s 75 -5.673977 3 C pz
45 -4.414424 2 C py 39 3.961134 2 C s
195 3.558812 8 H s 17 -2.831592 1 C pz
43 2.528864 2 C s 68 -2.528535 3 C s
Vector 63 Occ=0.000000D+00 E= 3.790623D-01
MO Center= -1.0D-02, -4.8D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.118373 1 C s 43 -12.146467 2 C s
73 -5.997422 3 C px 167 -5.752712 6 O s
46 4.741291 2 C pz 235 4.638019 12 H s
10 4.548303 1 C s 138 -4.442958 5 O s
216 4.347953 10 H s 17 4.101145 1 C pz
Vector 64 Occ=0.000000D+00 E= 3.805564D-01
MO Center= -8.3D-02, -6.0D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.276712 3 C s 14 -14.141094 1 C s
109 -12.001996 4 Cl s 43 -11.435438 2 C s
206 5.972650 9 H s 75 -5.160925 3 C pz
45 5.112014 2 C py 46 -4.637092 2 C pz
10 -4.053576 1 C s 111 3.429759 4 Cl py
Vector 65 Occ=0.000000D+00 E= 3.978158D-01
MO Center= 4.1D-01, -6.9D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.300546 3 C s 43 -19.764265 2 C s
109 -14.562106 4 Cl s 68 6.988586 3 C s
39 -5.873750 2 C s 215 -5.173095 10 H s
225 -4.958141 11 H s 14 -4.896801 1 C s
46 -4.894326 2 C pz 45 -4.484364 2 C py
Vector 66 Occ=0.000000D+00 E= 4.103012D-01
MO Center= 1.5D-01, -1.2D+00, -1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.711765 2 C s 14 -8.734059 1 C s
44 7.983439 2 C px 17 -6.602146 1 C pz
109 -6.410478 4 Cl s 196 -6.236024 8 H s
15 -6.026963 1 C px 74 5.980558 3 C py
186 5.816759 7 H s 46 4.452903 2 C pz
Vector 67 Occ=0.000000D+00 E= 4.165587D-01
MO Center= 3.9D-01, -9.0D-01, -5.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.606830 2 C s 45 -4.390166 2 C py
206 -3.806568 9 H s 138 3.751407 5 O s
205 -3.023477 9 H s 17 -2.905626 1 C pz
10 2.795725 1 C s 42 2.779119 2 C pz
109 2.323053 4 Cl s 44 2.273500 2 C px
Vector 68 Occ=0.000000D+00 E= 4.311102D-01
MO Center= 3.4D-01, -4.8D-01, -9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.880984 2 C s 14 -12.047842 1 C s
45 6.843854 2 C py 68 -5.849583 3 C s
46 -5.294123 2 C pz 15 4.031134 1 C px
109 -3.656270 4 Cl s 185 -3.424422 7 H s
206 3.384796 9 H s 167 2.878650 6 O s
Vector 69 Occ=0.000000D+00 E= 4.553062D-01
MO Center= -7.3D-01, -1.3D+00, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.451855 2 C py 14 10.334517 1 C s
72 -8.235664 3 C s 167 7.365074 6 O s
46 7.279108 2 C pz 245 -6.859497 13 H s
206 5.889612 9 H s 186 -5.325093 7 H s
168 -4.324605 6 O px 15 4.182828 1 C px
Vector 70 Occ=0.000000D+00 E= 4.727010D-01
MO Center= 7.1D-02, -1.1D+00, -9.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 10.819437 6 O s 138 9.420471 5 O s
14 -6.563697 1 C s 72 -6.244036 3 C s
46 3.689790 2 C pz 45 -3.542723 2 C py
109 3.412176 4 Cl s 186 3.424812 7 H s
39 -3.208342 2 C s 43 -3.168330 2 C s
Vector 71 Occ=0.000000D+00 E= 4.809454D-01
MO Center= -2.0D-01, -7.9D-01, -2.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.017388 2 C s 14 -15.460019 1 C s
72 -6.335750 3 C s 235 -5.958379 12 H s
205 -4.740844 9 H s 10 -4.660782 1 C s
206 -4.418806 9 H s 39 3.883075 2 C s
140 3.855192 5 O py 15 3.227113 1 C px
Vector 72 Occ=0.000000D+00 E= 4.973901D-01
MO Center= -3.3D-01, -5.3D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.675566 2 C s 14 -21.773256 1 C s
138 -14.504882 5 O s 45 8.193621 2 C py
72 -6.555343 3 C s 167 6.465414 6 O s
109 -5.413596 4 Cl s 39 4.493459 2 C s
235 4.184229 12 H s 46 -3.973961 2 C pz
Vector 73 Occ=0.000000D+00 E= 5.291814D-01
MO Center= 1.9D-01, 1.1D+00, 5.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.654405 2 C s 72 -7.153898 3 C s
14 5.493262 1 C s 46 3.519935 2 C pz
45 -3.049483 2 C py 43 -2.911545 2 C s
35 -2.671816 2 C s 107 2.002493 4 Cl py
44 1.882258 2 C px 74 1.864243 3 C py
center of mass
--------------
x = -0.02489202 y = 0.09663964 z = 0.02597426
moments of inertia (a.u.)
------------------
1222.583377421508 -43.041588501128 21.327957150623
-43.041588501128 722.562772800805 -447.595365525621
21.327957150623 -447.595365525621 868.447174766133
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 C 6 5.92 1.10 0.89 0.57 0.74 1.47 0.12 0.60 0.09 0.05 0.06 0.22
2 C 6 5.74 1.10 0.89 0.57 0.76 1.49 0.11 0.61 -0.18 0.05 0.06 0.28
3 C 6 5.88 1.10 0.89 0.57 0.80 1.48 0.07 0.75 -0.06 -0.03 0.05 0.27
4 Cl 17 17.27 0.78 1.19 0.91 1.07 1.08 0.59 7.40 -1.49 1.01 3.01 1.36 0.14 -0.11 0.01 0.32
5 O 8 8.54 1.08 0.91 0.93 0.98 2.12 0.70 1.61 0.04 0.00 0.03 0.13
6 O 8 8.48 1.08 0.91 0.93 0.99 2.12 0.69 1.58 0.01 -0.00 0.03 0.14
7 H 1 0.95 0.27 0.53 0.11 -0.00 0.01 0.02
8 H 1 0.95 0.27 0.53 0.11 0.01 0.01 0.03
9 H 1 0.93 0.27 0.52 0.11 -0.01 0.01 0.02
10 H 1 0.94 0.27 0.52 0.10 0.01 0.01 0.03
11 H 1 0.91 0.27 0.51 0.09 0.01 0.01 0.02
12 H 1 0.74 0.26 0.35 0.06 0.01 0.02 0.04
13 H 1 0.73 0.26 0.35 0.06 -0.00 0.02 0.04
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 -0.000000 0.000000 58.000000
1 1 0 0 0.250934 0.000000 0.000000
1 0 1 0 0.111601 0.000000 0.000000
1 0 0 1 0.639698 0.000000 -0.000000
2 2 0 0 -31.705696 0.000000 108.336770
2 1 1 0 -1.216985 0.000000 20.114253
2 1 0 1 3.058991 0.000000 -8.647786
2 0 2 0 -36.954693 0.000000 349.039006
2 0 1 1 -4.274067 0.000000 225.456746
2 0 0 2 -34.469920 0.000000 294.174157
------------------------------------------------------------
EAF file 0: "/home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-C3Cl1H7O2-77588.aoints.00" size=131072000 bytes
------------------------------------------------------------
write read awrite aread wait
----- ---- ------ ----- ----
calls: 250 4 0 246 246
data(b): 1.31e+08 2.10e+06 0.00e+00 1.29e+08
time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
rate(mb/s): 0.00e+00 0.00e+00
------------------------------------------------------------
Parallel integral file used 8779 records with 0 large values
Four-Index Transformation
-------------------------
Number of basis functions: 252
Number of shells: 112
Number of occupied orbitals: 29
Number of occ. correlated orbitals: 19
Block length: 16
Superscript MO index range: 11 - 29
Subscript MO index range: 11 - 252
MO coefficients read from: /home/bylaska/Projects/Wo
Number of operator matrices in core: 380
Half-transformed integrals produced
Pass: 1 Index range: 11 - 29 Time: 61.98
------------------------------------------
MP2 Energy (coupled cluster initial guess)
------------------------------------------
Reference energy: -726.997011792031117
MP2 Corr. energy: -1.077679969388955
Total MP2 energy: -728.074691761420127
****************************************************************************
the segmented parallel ccsd program: 32 nodes
****************************************************************************
level of theory ccsd(t)
number of core 10
number of occupied 19
number of virtual 223
number of deleted 0
total functions 252
number of shells 112
basis label 566
***** ccsd parameters *****
iprt = 0
convi = 0.100E-05
maxit = 51
mxvec = 5
memory 117893524
Using 1 OpenMP thread(s) in CCSD
IO offset 20.000000000000000
IO error message >End of File
file_read_ga: failing reading from /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-C3Cl1H7O2-77588.t2
Failed reading restart vector from /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-C3Cl1H7O2-77588.t2
Using MP2 initial guess vector
-------------------------------------------------------------------------
iter correlation delta rms T2 Non-T2 Main
energy energy error ampl ampl Block
time time time
-------------------------------------------------------------------------
1 -1.0888509657 -1.089D+00 4.652D-02 546.00 0.02 225.47
2 -1.1154475481 -2.660D-02 1.827D-01 415.20 0.02 107.10
3 -1.1169238856 -1.476D-03 4.475D-03 419.07 0.02 108.47
4 -1.1196060614 -2.682D-03 1.847D-03 404.92 0.02 108.93
5 -1.1200803259 -4.743D-04 2.316D-03 425.99 0.03 112.54
6 -1.1200921248 -1.180D-05 4.087D-04 421.77 0.02 105.14
7 -1.1200889130 3.212D-06 4.575D-04 436.15 0.02 110.84
8 -1.1200899772 -1.064D-06 2.214D-04 422.47 0.02 109.21
9 -1.1200855395 4.438D-06 6.246D-05 401.96 0.02 113.67
10 -1.1200863574 -8.179D-07 2.770D-05 431.81 0.03 111.76
11 -1.1200866919 -3.346D-07 2.175D-06 418.64 0.02 113.89
12 -1.1200868831 -1.912D-07 9.317D-07 429.68 0.02 112.18
*************converged*************
-------------------------------------------------------------------------
-----------
CCSD Energy
-----------
Reference energy: -726.997011792031117
CCSD corr. energy: -1.120086883100669
Total CCSD energy: -728.117098675131729
--------------------------------
Spin Component Scaled (SCS) CCSD
--------------------------------
Same spin contribution: -0.248398782643950
Same spin scaling factor: 1.130000000000000
Opposite spin contribution: -0.871688100456719
Opposite spin scaling fact.: 1.270000000000000
SCS-CCSD correlation energy: -1.387734511967696
Total SCS-CCSD energy: -728.384746303998782
memory 117893524
*********triples calculation*********
nkpass= 1; nvpass= 1; memdrv= 4034293; memtrn= 3256132; memavail= 117889268
memory available/node 117889268
total number of virtual orbitals 223
number of virtuals per integral pass 223
number of integral evaluations 1
number of occupied per triples pass 19
number of triples passes 1
commencing integral evaluation 1 at 5287.42
symmetry use F
commencing triples evaluation - blocking 1
ccsd(t): done 1 out of 223 progress: 0.4%
ccsd(t): done 2 out of 223 progress: 0.9%
ccsd(t): done 3 out of 223 progress: 1.3%
ccsd(t): done 4 out of 223 progress: 1.8%
ccsd(t): done 5 out of 223 progress: 2.2%
ccsd(t): done 6 out of 223 progress: 2.7%
ccsd(t): done 7 out of 223 progress: 3.1%
ccsd(t): done 8 out of 223 progress: 3.6%
ccsd(t): done 9 out of 223 progress: 4.0%
ccsd(t): done 10 out of 223 progress: 4.5%
ccsd(t): done 11 out of 223 progress: 4.9%
ccsd(t): done 12 out of 223 progress: 5.4%
ccsd(t): done 13 out of 223 progress: 5.8%
ccsd(t): done 14 out of 223 progress: 6.3%
ccsd(t): done 15 out of 223 progress: 6.7%
ccsd(t): done 16 out of 223 progress: 7.2%
ccsd(t): done 17 out of 223 progress: 7.6%
ccsd(t): done 18 out of 223 progress: 8.1%
ccsd(t): done 19 out of 223 progress: 8.5%
ccsd(t): done 20 out of 223 progress: 9.0%
ccsd(t): done 21 out of 223 progress: 9.4%
ccsd(t): done 22 out of 223 progress: 9.9%
ccsd(t): done 23 out of 223 progress: 10.3%
ccsd(t): done 24 out of 223 progress: 10.8%
ccsd(t): done 25 out of 223 progress: 11.2%
ccsd(t): done 26 out of 223 progress: 11.7%
ccsd(t): done 27 out of 223 progress: 12.1%
ccsd(t): done 28 out of 223 progress: 12.6%
ccsd(t): done 29 out of 223 progress: 13.0%
ccsd(t): done 30 out of 223 progress: 13.5%
ccsd(t): done 31 out of 223 progress: 13.9%
ccsd(t): done 32 out of 223 progress: 14.3%
ccsd(t): done 33 out of 223 progress: 14.8%
ccsd(t): done 34 out of 223 progress: 15.2%
ccsd(t): done 35 out of 223 progress: 15.7%
ccsd(t): done 36 out of 223 progress: 16.1%
ccsd(t): done 37 out of 223 progress: 16.6%
ccsd(t): done 38 out of 223 progress: 17.0%
ccsd(t): done 39 out of 223 progress: 17.5%
ccsd(t): done 40 out of 223 progress: 17.9%
ccsd(t): done 41 out of 223 progress: 18.4%
ccsd(t): done 42 out of 223 progress: 18.8%
ccsd(t): done 43 out of 223 progress: 19.3%
ccsd(t): done 44 out of 223 progress: 19.7%
ccsd(t): done 45 out of 223 progress: 20.2%
ccsd(t): done 46 out of 223 progress: 20.6%
ccsd(t): done 47 out of 223 progress: 21.1%
ccsd(t): done 48 out of 223 progress: 21.5%
ccsd(t): done 49 out of 223 progress: 22.0%
ccsd(t): done 50 out of 223 progress: 22.4%
ccsd(t): done 51 out of 223 progress: 22.9%
ccsd(t): done 52 out of 223 progress: 23.3%
ccsd(t): done 53 out of 223 progress: 23.8%
ccsd(t): done 54 out of 223 progress: 24.2%
ccsd(t): done 55 out of 223 progress: 24.7%
ccsd(t): done 56 out of 223 progress: 25.1%
ccsd(t): done 57 out of 223 progress: 25.6%
ccsd(t): done 58 out of 223 progress: 26.0%
ccsd(t): done 59 out of 223 progress: 26.5%
ccsd(t): done 60 out of 223 progress: 26.9%
ccsd(t): done 61 out of 223 progress: 27.4%
ccsd(t): done 62 out of 223 progress: 27.8%
ccsd(t): done 63 out of 223 progress: 28.3%
ccsd(t): done 64 out of 223 progress: 28.7%
ccsd(t): done 65 out of 223 progress: 29.1%
ccsd(t): done 66 out of 223 progress: 29.6%
ccsd(t): done 67 out of 223 progress: 30.0%
ccsd(t): done 68 out of 223 progress: 30.5%
ccsd(t): done 69 out of 223 progress: 30.9%
ccsd(t): done 70 out of 223 progress: 31.4%
ccsd(t): done 71 out of 223 progress: 31.8%
ccsd(t): done 72 out of 223 progress: 32.3%
ccsd(t): done 73 out of 223 progress: 32.7%
ccsd(t): done 74 out of 223 progress: 33.2%
ccsd(t): done 75 out of 223 progress: 33.6%
ccsd(t): done 76 out of 223 progress: 34.1%
ccsd(t): done 77 out of 223 progress: 34.5%
ccsd(t): done 78 out of 223 progress: 35.0%
ccsd(t): done 79 out of 223 progress: 35.4%
ccsd(t): done 80 out of 223 progress: 35.9%
ccsd(t): done 81 out of 223 progress: 36.3%
ccsd(t): done 82 out of 223 progress: 36.8%
ccsd(t): done 83 out of 223 progress: 37.2%
ccsd(t): done 84 out of 223 progress: 37.7%
ccsd(t): done 85 out of 223 progress: 38.1%
ccsd(t): done 86 out of 223 progress: 38.6%
ccsd(t): done 87 out of 223 progress: 39.0%
ccsd(t): done 88 out of 223 progress: 39.5%
ccsd(t): done 89 out of 223 progress: 39.9%
ccsd(t): done 90 out of 223 progress: 40.4%
ccsd(t): done 91 out of 223 progress: 40.8%
ccsd(t): done 92 out of 223 progress: 41.3%
ccsd(t): done 93 out of 223 progress: 41.7%
ccsd(t): done 94 out of 223 progress: 42.2%
ccsd(t): done 95 out of 223 progress: 42.6%
ccsd(t): done 96 out of 223 progress: 43.0%
ccsd(t): done 97 out of 223 progress: 43.5%
ccsd(t): done 98 out of 223 progress: 43.9%
ccsd(t): done 99 out of 223 progress: 44.4%
ccsd(t): done 100 out of 223 progress: 44.8%
ccsd(t): done 101 out of 223 progress: 45.3%
ccsd(t): done 102 out of 223 progress: 45.7%
ccsd(t): done 103 out of 223 progress: 46.2%
ccsd(t): done 104 out of 223 progress: 46.6%
ccsd(t): done 105 out of 223 progress: 47.1%
ccsd(t): done 106 out of 223 progress: 47.5%
ccsd(t): done 107 out of 223 progress: 48.0%
ccsd(t): done 108 out of 223 progress: 48.4%
ccsd(t): done 109 out of 223 progress: 48.9%
ccsd(t): done 110 out of 223 progress: 49.3%
ccsd(t): done 111 out of 223 progress: 49.8%
ccsd(t): done 112 out of 223 progress: 50.2%
ccsd(t): done 113 out of 223 progress: 50.7%
ccsd(t): done 114 out of 223 progress: 51.1%
ccsd(t): done 115 out of 223 progress: 51.6%
ccsd(t): done 116 out of 223 progress: 52.0%
ccsd(t): done 117 out of 223 progress: 52.5%
ccsd(t): done 118 out of 223 progress: 52.9%
ccsd(t): done 119 out of 223 progress: 53.4%
ccsd(t): done 120 out of 223 progress: 53.8%
ccsd(t): done 121 out of 223 progress: 54.3%
ccsd(t): done 122 out of 223 progress: 54.7%
ccsd(t): done 123 out of 223 progress: 55.2%
ccsd(t): done 124 out of 223 progress: 55.6%
ccsd(t): done 125 out of 223 progress: 56.1%
ccsd(t): done 126 out of 223 progress: 56.5%
ccsd(t): done 127 out of 223 progress: 57.0%
ccsd(t): done 128 out of 223 progress: 57.4%
ccsd(t): done 129 out of 223 progress: 57.8%
ccsd(t): done 130 out of 223 progress: 58.3%
ccsd(t): done 131 out of 223 progress: 58.7%
ccsd(t): done 132 out of 223 progress: 59.2%
ccsd(t): done 133 out of 223 progress: 59.6%
ccsd(t): done 134 out of 223 progress: 60.1%
ccsd(t): done 135 out of 223 progress: 60.5%
ccsd(t): done 136 out of 223 progress: 61.0%
ccsd(t): done 137 out of 223 progress: 61.4%
ccsd(t): done 138 out of 223 progress: 61.9%
ccsd(t): done 139 out of 223 progress: 62.3%
ccsd(t): done 140 out of 223 progress: 62.8%
ccsd(t): done 141 out of 223 progress: 63.2%
ccsd(t): done 142 out of 223 progress: 63.7%
ccsd(t): done 143 out of 223 progress: 64.1%
ccsd(t): done 144 out of 223 progress: 64.6%
ccsd(t): done 145 out of 223 progress: 65.0%
ccsd(t): done 146 out of 223 progress: 65.5%
ccsd(t): done 147 out of 223 progress: 65.9%
ccsd(t): done 148 out of 223 progress: 66.4%
ccsd(t): done 149 out of 223 progress: 66.8%
ccsd(t): done 150 out of 223 progress: 67.3%
ccsd(t): done 151 out of 223 progress: 67.7%
ccsd(t): done 152 out of 223 progress: 68.2%
ccsd(t): done 153 out of 223 progress: 68.6%
ccsd(t): done 154 out of 223 progress: 69.1%
ccsd(t): done 155 out of 223 progress: 69.5%
ccsd(t): done 156 out of 223 progress: 70.0%
ccsd(t): done 157 out of 223 progress: 70.4%
ccsd(t): done 158 out of 223 progress: 70.9%
ccsd(t): done 159 out of 223 progress: 71.3%
ccsd(t): done 160 out of 223 progress: 71.7%
ccsd(t): done 161 out of 223 progress: 72.2%
ccsd(t): done 162 out of 223 progress: 72.6%
ccsd(t): done 163 out of 223 progress: 73.1%
ccsd(t): done 164 out of 223 progress: 73.5%
ccsd(t): done 165 out of 223 progress: 74.0%
ccsd(t): done 166 out of 223 progress: 74.4%
ccsd(t): done 167 out of 223 progress: 74.9%
ccsd(t): done 168 out of 223 progress: 75.3%
ccsd(t): done 169 out of 223 progress: 75.8%
ccsd(t): done 170 out of 223 progress: 76.2%
ccsd(t): done 171 out of 223 progress: 76.7%
ccsd(t): done 172 out of 223 progress: 77.1%
ccsd(t): done 173 out of 223 progress: 77.6%
ccsd(t): done 174 out of 223 progress: 78.0%
ccsd(t): done 175 out of 223 progress: 78.5%
ccsd(t): done 176 out of 223 progress: 78.9%
ccsd(t): done 177 out of 223 progress: 79.4%
ccsd(t): done 178 out of 223 progress: 79.8%
ccsd(t): done 179 out of 223 progress: 80.3%
ccsd(t): done 180 out of 223 progress: 80.7%
ccsd(t): done 181 out of 223 progress: 81.2%
ccsd(t): done 182 out of 223 progress: 81.6%
ccsd(t): done 183 out of 223 progress: 82.1%
ccsd(t): done 184 out of 223 progress: 82.5%
ccsd(t): done 185 out of 223 progress: 83.0%
ccsd(t): done 186 out of 223 progress: 83.4%
ccsd(t): done 187 out of 223 progress: 83.9%
ccsd(t): done 188 out of 223 progress: 84.3%
ccsd(t): done 189 out of 223 progress: 84.8%
ccsd(t): done 190 out of 223 progress: 85.2%
ccsd(t): done 191 out of 223 progress: 85.7%
ccsd(t): done 192 out of 223 progress: 86.1%
ccsd(t): done 193 out of 223 progress: 86.5%
ccsd(t): done 194 out of 223 progress: 87.0%
ccsd(t): done 195 out of 223 progress: 87.4%
ccsd(t): done 196 out of 223 progress: 87.9%
ccsd(t): done 197 out of 223 progress: 88.3%
ccsd(t): done 198 out of 223 progress: 88.8%
ccsd(t): done 199 out of 223 progress: 89.2%
ccsd(t): done 200 out of 223 progress: 89.7%
ccsd(t): done 201 out of 223 progress: 90.1%
ccsd(t): done 202 out of 223 progress: 90.6%
ccsd(t): done 203 out of 223 progress: 91.0%
ccsd(t): done 204 out of 223 progress: 91.5%
ccsd(t): done 205 out of 223 progress: 91.9%
ccsd(t): done 206 out of 223 progress: 92.4%
ccsd(t): done 207 out of 223 progress: 92.8%
ccsd(t): done 208 out of 223 progress: 93.3%
ccsd(t): done 209 out of 223 progress: 93.7%
ccsd(t): done 210 out of 223 progress: 94.2%
ccsd(t): done 211 out of 223 progress: 94.6%
ccsd(t): done 212 out of 223 progress: 95.1%
ccsd(t): done 213 out of 223 progress: 95.5%
ccsd(t): done 214 out of 223 progress: 96.0%
ccsd(t): done 215 out of 223 progress: 96.4%
ccsd(t): done 216 out of 223 progress: 96.9%
ccsd(t): done 217 out of 223 progress: 97.3%
ccsd(t): done 218 out of 223 progress: 97.8%
ccsd(t): done 219 out of 223 progress: 98.2%
ccsd(t): done 220 out of 223 progress: 98.7%
ccsd(t): done 221 out of 223 progress: 99.1%
ccsd(t): done 222 out of 223 progress: 99.6%
ccsd(t): done 223 out of 223 progress: 100.0%
Time for integral evaluation pass 1 239.51
Time for triples evaluation pass 1 3681.32
pseudo-e(mp4) -0.44283977479892E-01
pseudo-e(mp5) 0.15801189188977E-02
e(t) -0.42703858560995E-01
--------------
CCSD(T) Energy
--------------
Reference energy: -726.997011792031117
CCSD corr. energy: -1.120086883100669
T(CCSD) corr. energy: -0.044283977479892
Total CCSD+T(CCSD) energy: -728.161382652611678
CCSD corr. energy: -1.120086883100669
(T) corr. energy: -0.042703858560995
Total CCSD(T) energy: -728.159802533692755
routine calls cpu(0) cpu-min cpu-ave cpu-max i/o
aoccsd 1 0.81 0.81 0.81 0.81 0.00
iterdrv 1 3.12 3.12 3.12 3.14 0.00
pampt 12 10.00 10.00 10.00 10.00 0.00
t2pm 12 19.31 19.31 19.31 19.31 0.00
sxy 12 87.53 6.07 87.77 124.06 0.00
ints 1191058 33.22 31.12 32.38 34.72 0.00
f_write 396 1.22 0.97 1.41 2.55 0.00
t2eri 2376 506.14 430.22 498.08 524.96 0.00
idx2 2376 799.41 779.22 808.10 959.56 0.00
idx34 12 6.17 5.74 5.90 6.24 0.00
ht2pm 12 7.76 7.76 7.76 7.76 0.00
itm 12 3697.36 3697.36 3697.36 3697.36 0.00
pdiis 12 0.23 0.21 0.22 0.23 0.00
r_read 2178 4.47 3.30 4.51 5.04 0.00
triples 1 0.05 0.05 0.05 0.05 0.00
rdtrpo 1 0.68 0.68 0.68 0.68 0.00
trpmos 1 239.51 239.51 239.51 239.51 0.00
trpdrv 1 1727.34 1639.67 1749.54 1819.60 0.00
dovvv 51300 1590.90 1515.77 1571.88 1664.74 0.00
doooo 51300 251.95 237.54 247.18 257.71 0.00
tengy 48735 110.85 105.48 112.45 120.60 0.00
Total 9098.02 9097.95 9098.00 9098.07 0.00
Task times cpu: 9168.6s wall: 9204.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 529 529 6.28e+04 1.34e+05 3.38e+06 0 0 1.93e+04
number of processes/call 1.65e+00 2.16e+00 1.05e+00 0.00e+00 0.00e+00
bytes total: 1.55e+10 1.71e+09 1.67e+10 0.00e+00 0.00e+00 1.55e+05
bytes remote: 1.21e+10 7.14e+08 1.38e+10 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 179099640 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 17 41
current total bytes 0 0
maximum total bytes 256958424 859809912
maximum total K-bytes 256959 859810
maximum total M-bytes 257 860
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 9172.0s wall: 9208.3s
# MYMACHINENAME: Eric Bylaska - arrow3.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
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Link to EMSL Arrows API
More information about EMSL Arrows
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.