Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
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 171501 ########################
#
# NWChemJobId: 64348c6cb098284c8c282111
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Apr 10 15:23:15 2023
# - adding tag osmiles:Cl[CH]Cl:osmiles to input deck.
# Generating xyz data from appendfile.
#
# - pubchem_synonyms = ['DICHLOROMETHANE', 'Methylene chloride', '75-09-2', 'Methylene dichloride', 'Methane, dichloro-', 'Methylene bichloride', 'Methane dichloride', 'Solaesthin', 'Solmethine', 'Freon 30', 'Narkotil', 'Aerothene MM', 'Metylenu chlorek'
#
# - queue_number = 171501
# - mformula = C1Cl2H1
# - name = Cl[CH]Cl
# - smiles = Cl[CH]Cl
# - csmiles = Cl[CH]Cl
# - InChI = InChI=1S/CHCl2/c2-1-3/h1H
# - InChIKey = ZJULYDCRWUEPTK-UHFFFAOYSA-N
# - pubchem_cid = 6344
# - pubchem_smiles = C(Cl)Cl
# - pubchem_iupac = dichloromethane
# - pubchem_synonym0 = DICHLOROMETHANE
# - 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 = 2
# - 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
#
#
#
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# |
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# _.
# _/ \__
# __/ \_
# _/ \__
# __/ \__
# __/ \_
# _/ \__
# __/ \__
# _/ \_
# __/ \_
#
#
#
# Cl 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 84685 ########################
##
## NWChemJobId: 5aca459349db9879cd8385a3
##
## NWChem Input Generation (tnt_submit5) - The current time is Sun Apr 8 09:38:25 2018
## - adding tag osmiles:Cl[CH]Cl:osmiles to input deck.
#
##
## - pubchem_synonyms = ['DICHLOROMETHANE', 'Methylene chloride', 'Methylene dichloride', 'Methane, dichloro-', '75-09-2', 'Methylene bichloride', 'Methane dichloride', 'Solaesthin', 'Solmethine', 'Freon 30', 'Narkotil', 'Aerothene MM', 'Metylenu chlorek
##
## - queue_number = 84685
## - mformula = C1Cl2H1
## - name = Cl[CH]Cl
## - smiles = Cl[CH]Cl
## - csmiles = Cl[CH]Cl
## - InChI = InChI=1S/CHCl2/c2-1-3/h1H
## - InChIKey = ZJULYDCRWUEPTK-UHFFFAOYSA-N
## - pubchem_cid = 6344
## - pubchem_smiles = C(Cl)Cl
## - pubchem_iupac = dichloromethane
## - pubchem_synonym0 = DICHLOROMETHANE
## - 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 = 2
## - 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
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## _.
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## __/ \_
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## _/ \__
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## _/ \_
## __/ \_
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## Cl Cl
##
##
##
##
##
#title "swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky "
##vtag= osmiles:Cl[CH]Cl:osmiles
#
#echo
#
#start dft-b3lyp-C1Cl2H1-84685
#
#memory 1900 mb
#
#charge 0
#
#
#
#geometry units angstroms print xyz noautosym
#C 3.07626 -1.75632 -1.27995
#Cl 4.57357 -2.18667 -2.13354
#H 2.58518 -0.86561 -1.71777
#Cl 3.37501 -1.57010 0.46782
#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)"
#end
#
#dft
#direct
#noio
#grid nodisk
# mult 2
# xc b3lyp
#
# iterations 5001
#end
#
#driver; default; 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 1.750000 1.172000 1.750000
#end
#task dft energy ignore
#
#
#### Generating HOMO and LUMO Gaussian cube files ###
#dplot
# TITLE HOMO_Alpha_Orbital
# vectors dft-b3lyp-C1Cl2H1-84685.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin alpha
# orbitals view
# 1
# 21
# gaussian
# output homo-alpha.cube
#end
#task dplot
#dplot
# TITLE LUMO_Alpha_Orbital
# vectors dft-b3lyp-C1Cl2H1-84685.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin alpha
# orbitals view
# 1
# 22
# gaussian
# output lumo-alpha.cube
#end
#task dplot
#dplot
# TITLE HOMO_Beta_Orbital
# vectors dft-b3lyp-C1Cl2H1-84685.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin beta
# orbitals view
# 1
# 20
# gaussian
# output homo-beta.cube
#end
#task dplot
#dplot
# TITLE LUMO_Beta_Orbital
# vectors dft-b3lyp-C1Cl2H1-84685.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin beta
# orbitals view
# 1
# 21
# gaussian
# output lumo-beta.cube
#end
#task dplot
#
#
#
########################## END NWCHEM INPUT DECK - NWJOB 84685 ########################
#================================================================================
#
#
#
#
#
#
# Northwest Computational Chemistry Package (NWChem) 6.8
# ------------------------------------------------------
#
#
# 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 = we16124
# program = /home/bylaska/bin/nwchem
# date = Sun Apr 8 10:15:02 2018
#
# compiled = Sun_Mar_11_17:05:11_2018
# source = /home/bylaska/nwchem-releases/nwchem
# nwchem branch = Development
# nwchem revision = 29635
# ga revision =
# input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
# prefix = dft-b3lyp-C1Cl2H1-84685.
# data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C1Cl2H1-84685.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=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
# --------------------------------------------------------------------------------
#
# Scaling coordinates for geometry "geometry" by 1.889725989
# (inverse scale = 0.529177249)
#
#
# ------
# auto-z
# ------
# Looking for out-of-plane bends
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
#
# 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 -0.73273024 0.07950000 -0.36007902
# 2 Cl 17.0000 0.76457976 -0.35085000 -1.21366902
# 3 H 1.0000 -1.22381024 0.97021000 -0.79789902
# 4 Cl 17.0000 -0.43398024 0.26572000 1.38769098
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 123.1421866346
#
# 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 1.77644
# 2 Stretch 1 3 1.10734
# 3 Stretch 1 4 1.78287
# 4 Bend 2 1 3 112.25140
# 5 Bend 2 1 4 110.80025
# 6 Bend 3 1 4 112.20308
# 7 Torsion 2 1 3 4 -125.54937
# 8 Torsion 2 1 4 3 126.33883
# 9 Torsion 3 1 2 4 126.31198
# 10 Torsion 2 4 1 3 -126.33883
# 11 Torsion 3 2 1 4 -126.31198
# 12 Torsion 2 3 1 4 125.54937
#
#
# XYZ format geometry
# -------------------
# 4
# geometry
# C -0.73273024 0.07950000 -0.36007902
# Cl 0.76457976 -0.35085000 -1.21366902
# H -1.22381024 0.97021000 -0.79789902
# Cl -0.43398024 0.26572000 1.38769098
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 Cl | 1 C | 3.35699 | 1.77644
# 3 H | 1 C | 2.09258 | 1.10734
# 4 Cl | 1 C | 3.36914 | 1.78287
# ------------------------------------------------------------------------------
# number of included internuclear distances: 3
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 2 Cl | 1 C | 3 H | 112.25
# 2 Cl | 1 C | 4 Cl | 110.80
# 3 H | 1 C | 4 Cl | 112.20
# ------------------------------------------------------------------------------
# number of included internuclear angles: 3
# ==============================================================================
#
#
#
# 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
#
#
#
# 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
#
#
#
# Deleted DRIVER restart files
#
#
#
# NWChem Geometry Optimization
# ----------------------------
#
#
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
# no constraints, skipping 0.0000000000000000
# 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
#
# 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 -0.73273024 0.07950000 -0.36007902
# 2 Cl 17.0000 0.76457976 -0.35085000 -1.21366902
# 3 H 1.0000 -1.22381024 0.97021000 -0.79789902
# 4 Cl 17.0000 -0.43398024 0.26572000 1.38769098
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 123.1421866346
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.0000000000 0.0000000000 0.0000000000
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 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
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 4
# No. of electrons : 41
# Alpha electrons : 21
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 113
# number of shells: 47
# 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 11.0 434
# Cl 1.00 88 12.0 590
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 270
# 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: -957.12503152
#
# Non-variational initial energy
# ------------------------------
#
# Total energy = -957.710300
# 1-e energy = -1566.279166
# 2-e energy = 485.426680
# HOMO = -0.147216
# LUMO = 0.027672
#
# Time after variat. SCF: 1.0
# Time prior to 1st pass: 1.0
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255034
# Stack Space remaining (MW): 62.26 62258100
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -959.0112802494 -1.08D+03 5.75D-03 4.57D-01 4.4
# 4.88D-03 4.25D-01
# d= 0,ls=0.0,diis 2 -958.8397479590 1.72D-01 4.78D-03 5.37D-01 7.9
# 4.64D-03 5.54D-01
# d= 0,ls=0.0,diis 3 -959.0611565442 -2.21D-01 1.90D-03 9.21D-02 11.3
# 1.56D-03 7.85D-02
# d= 0,ls=0.0,diis 4 -959.1066193199 -4.55D-02 3.88D-04 1.30D-03 14.7
# 3.01D-04 1.46D-03
# d= 0,ls=0.0,diis 5 -959.1072658035 -6.46D-04 1.14D-04 1.37D-04 18.2
# 1.11D-04 1.55D-04
# Resetting Diis
# d= 0,ls=0.0,diis 6 -959.1073531411 -8.73D-05 4.74D-05 8.49D-06 21.8
# 3.69D-05 9.00D-06
# d= 0,ls=0.0,diis 7 -959.1073615538 -8.41D-06 2.43D-05 2.51D-06 25.4
# 1.65D-05 8.40D-07
# d= 0,ls=0.0,diis 8 -959.1073626743 -1.12D-06 1.01D-05 1.10D-06 28.9
# 1.06D-05 1.95D-06
# d= 0,ls=0.0,diis 9 -959.1073634672 -7.93D-07 6.97D-06 4.11D-07 32.5
# 3.32D-06 1.32D-07
#
#
# Total DFT energy = -959.107363467212
# One electron energy = -1567.084854251225
# Coulomb energy = 547.035637336741
# Exchange-Corr. energy = -62.200333187368
# Nuclear repulsion energy = 123.142186634641
#
# Numeric. integr. density = 40.999999365969
#
# Total iterative time = 31.5s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015843D+02
# MO Center= 7.6D-01, -3.5D-01, -1.2D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653935 2 Cl s 30 0.411633 2 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015835D+02
# MO Center= -4.3D-01, 2.7D-01, 1.4D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653935 4 Cl s 77 0.411633 4 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.032129D+01
# MO Center= -7.3D-01, 8.0D-02, -3.6D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565118 1 C s 2 0.453835 1 C s
# 10 0.056889 1 C s 6 0.027703 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.497194D+00
# MO Center= 7.6D-01, -3.5D-01, -1.2D+00, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.612268 2 Cl s 32 0.500876 2 Cl s
# 31 -0.327302 2 Cl s 30 -0.121780 2 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.496336D+00
# MO Center= -4.3D-01, 2.7D-01, 1.4D+00, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.612270 4 Cl s 79 0.500880 4 Cl s
# 78 -0.327303 4 Cl s 77 -0.121781 4 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.261590D+00
# MO Center= 7.7D-01, -3.5D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.080584 2 Cl px 38 -0.570126 2 Cl pz
# 39 0.292192 2 Cl px 37 -0.169655 2 Cl py
# 41 -0.154167 2 Cl pz 42 0.046390 2 Cl px
# 40 -0.045883 2 Cl py
#
# Vector 7 Occ=1.000000D+00 E=-7.260752D+00
# MO Center= -4.3D-01, 2.7D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.177762 4 Cl pz 88 0.318475 4 Cl pz
# 83 0.273410 4 Cl px 84 0.244177 4 Cl py
# 86 0.073926 4 Cl px 87 0.066021 4 Cl py
# 91 0.050600 4 Cl pz
#
# Vector 8 Occ=1.000000D+00 E=-7.253320D+00
# MO Center= 7.6D-01, -3.5D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.146824 2 Cl py 36 0.340067 2 Cl px
# 40 0.310013 2 Cl py 38 0.303072 2 Cl pz
# 39 0.091921 2 Cl px 41 0.081931 2 Cl pz
# 43 0.048425 2 Cl py
#
# Vector 9 Occ=1.000000D+00 E=-7.252444D+00
# MO Center= -4.3D-01, 2.7D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 0.992122 4 Cl py 83 0.642333 4 Cl px
# 85 -0.354705 4 Cl pz 87 0.268191 4 Cl py
# 86 0.173636 4 Cl px 88 -0.095892 4 Cl pz
# 90 0.041860 4 Cl py 89 0.027099 4 Cl px
#
# Vector 10 Occ=1.000000D+00 E=-7.251309D+00
# MO Center= 7.6D-01, -3.5D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.051479 2 Cl pz 36 0.488394 2 Cl px
# 37 -0.422703 2 Cl py 41 0.284229 2 Cl pz
# 39 0.132019 2 Cl px 40 -0.114261 2 Cl py
# 44 0.044308 2 Cl pz
#
# Vector 11 Occ=1.000000D+00 E=-7.250460D+00
# MO Center= -4.3D-01, 2.7D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.017547 4 Cl px 84 -0.691965 4 Cl py
# 86 0.275056 4 Cl px 87 -0.187047 4 Cl py
# 85 -0.092766 4 Cl pz 89 0.042881 4 Cl px
# 90 -0.029152 4 Cl py 88 -0.025077 4 Cl pz
#
# Vector 12 Occ=1.000000D+00 E=-9.159940D-01
# MO Center= -9.2D-02, 1.1D-02, -8.1D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.425296 2 Cl s 81 0.411063 4 Cl s
# 6 0.289871 1 C s 33 -0.237280 2 Cl s
# 80 -0.229399 4 Cl s 35 0.155688 2 Cl s
# 82 0.150488 4 Cl s 32 -0.130808 2 Cl s
# 79 -0.126525 4 Cl s 2 -0.097667 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.460288D-01
# MO Center= 4.3D-02, -1.8D-02, 6.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 81 -0.520653 4 Cl s 34 0.508054 2 Cl s
# 80 0.287479 4 Cl s 33 -0.280418 2 Cl s
# 82 -0.192890 4 Cl s 35 0.187881 2 Cl s
# 79 0.158492 4 Cl s 32 -0.154552 2 Cl s
# 9 -0.083640 1 C pz 78 -0.077522 4 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.573665D-01
# MO Center= -4.1D-01, 2.1D-01, -2.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.452733 1 C s 34 -0.288555 2 Cl s
# 81 -0.286237 4 Cl s 35 -0.165663 2 Cl s
# 82 -0.164604 4 Cl s 33 0.161964 2 Cl s
# 80 0.160760 4 Cl s 2 -0.140321 1 C s
# 68 0.139588 3 H s 10 0.133141 1 C s
#
# Vector 15 Occ=1.000000D+00 E=-4.899220D-01
# MO Center= -4.1D-01, 2.1D-01, -2.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 -0.194473 2 Cl pz 68 0.192939 3 H s
# 8 0.187580 1 C py 94 0.188242 4 Cl pz
# 7 -0.158615 1 C px 45 0.136241 2 Cl px
# 67 0.132216 3 H s 4 0.129730 1 C py
# 93 0.129040 4 Cl py 38 0.126151 2 Cl pz
#
# Vector 16 Occ=1.000000D+00 E=-4.623149D-01
# MO Center= -2.2D-02, -6.2D-03, 8.1D-03, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 0.304062 2 Cl px 94 -0.298022 4 Cl pz
# 9 0.226755 1 C pz 36 -0.197096 2 Cl px
# 85 0.195086 4 Cl pz 42 0.145952 2 Cl px
# 91 -0.144946 4 Cl pz 5 0.140150 1 C pz
# 82 -0.139155 4 Cl s 35 0.135963 2 Cl s
#
# Vector 17 Occ=1.000000D+00 E=-4.179926D-01
# MO Center= -2.2D-01, -5.9D-02, -1.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.260267 2 Cl py 92 0.201606 4 Cl px
# 93 0.192133 4 Cl py 8 0.178416 1 C py
# 7 0.167036 1 C px 37 -0.162401 2 Cl py
# 47 0.144700 2 Cl pz 11 0.139143 1 C px
# 6 -0.131358 1 C s 49 0.129915 2 Cl py
#
# Vector 18 Occ=1.000000D+00 E=-3.486439D-01
# MO Center= 1.7D-01, -5.5D-02, 2.2D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.408975 2 Cl py 93 -0.379944 4 Cl py
# 49 0.255163 2 Cl py 37 -0.252942 2 Cl py
# 96 -0.236901 4 Cl py 84 0.234423 4 Cl py
# 43 0.191949 2 Cl py 90 -0.177774 4 Cl py
# 92 -0.121138 4 Cl px 95 -0.078389 4 Cl px
#
# Vector 19 Occ=1.000000D+00 E=-3.465357D-01
# MO Center= 4.3D-02, 2.5D-03, 9.5D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.291300 4 Cl px 93 -0.245910 4 Cl py
# 47 0.243671 2 Cl pz 45 0.241684 2 Cl px
# 95 0.183412 4 Cl px 83 -0.181145 4 Cl px
# 50 0.162704 2 Cl pz 96 -0.155788 4 Cl py
# 46 -0.154590 2 Cl py 38 -0.151076 2 Cl pz
#
# Vector 20 Occ=1.000000D+00 E=-3.268513D-01
# MO Center= 1.1D-01, -2.8D-02, 8.7D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.402474 2 Cl pz 92 -0.379353 4 Cl px
# 50 0.263256 2 Cl pz 95 -0.254961 4 Cl px
# 38 -0.247965 2 Cl pz 83 0.231435 4 Cl px
# 44 0.188917 2 Cl pz 89 -0.175746 4 Cl px
# 94 0.156394 4 Cl pz 45 0.114793 2 Cl px
#
# Vector 21 Occ=1.000000D+00 E=-2.590928D-01
# MO Center= -3.9D-01, -5.8D-02, -1.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.280858 1 C py 12 0.268932 1 C py
# 93 -0.250771 4 Cl py 46 -0.238266 2 Cl py
# 10 -0.232563 1 C s 96 -0.194361 4 Cl py
# 49 -0.191023 2 Cl py 4 0.187947 1 C py
# 11 0.182496 1 C px 7 0.179205 1 C px
#
# Vector 22 Occ=0.000000D+00 E=-3.735872D-02
# MO Center= -3.1D-01, 1.7D-01, -1.6D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.930773 1 C s 98 -1.260828 4 Cl s
# 51 -1.234739 2 Cl s 10 1.070335 1 C s
# 70 -0.772107 3 H s 15 0.562519 1 C px
# 101 0.533512 4 Cl pz 97 0.388862 4 Cl pz
# 52 0.377482 2 Cl px 54 -0.316622 2 Cl pz
#
# Vector 23 Occ=0.000000D+00 E=-1.943371D-03
# MO Center= -8.4D-01, 1.3D+00, -4.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.618613 3 H s 98 -0.919220 4 Cl s
# 16 -0.840268 1 C py 15 0.782666 1 C px
# 17 0.731649 1 C pz 51 -0.587212 2 Cl s
# 101 0.566501 4 Cl pz 54 -0.348996 2 Cl pz
# 69 0.314103 3 H s 52 0.304016 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E=-1.680199D-05
# MO Center= 1.2D-01, -3.0D-02, -2.4D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 1.903020 2 Cl s 98 -1.658961 4 Cl s
# 17 1.358698 1 C pz 52 -0.895165 2 Cl px
# 101 0.799645 4 Cl pz 15 -0.762499 1 C px
# 16 0.420849 1 C py 13 0.407823 1 C pz
# 54 0.373089 2 Cl pz 99 0.286827 4 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 3.939686D-02
# MO Center= 1.2D-01, -1.9D-01, 1.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.129223 1 C s 70 -1.985937 3 H s
# 10 -1.627492 1 C s 98 -1.416458 4 Cl s
# 51 -1.393207 2 Cl s 101 1.010939 4 Cl pz
# 52 0.906839 2 Cl px 15 0.625170 1 C px
# 69 -0.480652 3 H s 97 -0.418374 4 Cl pz
#
# Vector 26 Occ=0.000000D+00 E= 5.412764D-02
# MO Center= -7.9D-01, 2.8D-01, -5.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.753543 1 C s 98 -2.181906 4 Cl s
# 51 -2.034502 2 Cl s 15 1.590523 1 C px
# 17 0.761741 1 C pz 101 0.582900 4 Cl pz
# 52 0.573208 2 Cl px 100 0.419156 4 Cl py
# 16 0.286553 1 C py 49 -0.228579 2 Cl py
#
# Vector 27 Occ=0.000000D+00 E= 5.586070D-02
# MO Center= -7.4D-01, 2.3D-01, -3.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 1.338701 2 Cl s 17 1.121743 1 C pz
# 98 -1.054229 4 Cl s 101 0.888112 4 Cl pz
# 54 0.878992 2 Cl pz 15 -0.643231 1 C px
# 13 -0.613005 1 C pz 97 -0.608800 4 Cl pz
# 52 -0.549497 2 Cl px 48 0.443924 2 Cl px
#
# Vector 28 Occ=0.000000D+00 E= 8.283150D-02
# MO Center= -1.7D-01, -3.2D-01, -1.1D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.699105 1 C s 51 -4.342732 2 Cl s
# 98 -4.315218 4 Cl s 15 3.308333 1 C px
# 17 1.579290 1 C pz 10 -0.893869 1 C s
# 54 -0.877285 2 Cl pz 99 -0.805055 4 Cl px
# 101 0.634700 4 Cl pz 53 -0.526909 2 Cl py
#
# Vector 29 Occ=0.000000D+00 E= 8.336062D-02
# MO Center= -3.9D-02, -9.1D-02, 2.0D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.080131 1 C pz 101 -1.020978 4 Cl pz
# 52 0.879600 2 Cl px 98 -0.626069 4 Cl s
# 51 0.591606 2 Cl s 48 -0.533781 2 Cl px
# 97 0.500259 4 Cl pz 15 -0.487864 1 C px
# 53 -0.474534 2 Cl py 54 -0.350764 2 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 8.993395D-02
# MO Center= 2.8D-02, 1.5D-01, -3.4D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 1.392248 3 H s 100 -1.134474 4 Cl py
# 53 -0.923862 2 Cl py 54 0.903427 2 Cl pz
# 14 -0.849180 1 C s 10 0.834356 1 C s
# 16 0.777861 1 C py 99 0.612618 4 Cl px
# 51 -0.598109 2 Cl s 98 -0.566749 4 Cl s
#
# Vector 31 Occ=0.000000D+00 E= 9.175432D-02
# MO Center= 1.3D-01, -3.7D-02, 9.2D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 1.299625 2 Cl py 100 -1.285977 4 Cl py
# 96 0.459377 4 Cl py 49 -0.445157 2 Cl py
# 99 -0.414477 4 Cl px 98 -0.395613 4 Cl s
# 51 0.387050 2 Cl s 52 0.366892 2 Cl px
# 17 0.273882 1 C pz 48 -0.185458 2 Cl px
#
# Vector 32 Occ=0.000000D+00 E= 1.002860D-01
# MO Center= -4.0D-01, -7.2D-01, -2.9D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.782042 1 C py 53 -1.166860 2 Cl py
# 100 -0.837585 4 Cl py 70 -0.800815 3 H s
# 101 0.781836 4 Cl pz 99 -0.626413 4 Cl px
# 54 -0.607094 2 Cl pz 51 0.539671 2 Cl s
# 97 -0.534762 4 Cl pz 98 0.508751 4 Cl s
#
# Vector 33 Occ=0.000000D+00 E= 1.243876D-01
# MO Center= 5.1D-01, -1.4D-01, 2.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.904907 1 C pz 99 2.058717 4 Cl px
# 54 -1.885782 2 Cl pz 15 -1.180861 1 C px
# 52 -1.099202 2 Cl px 98 -1.077009 4 Cl s
# 51 0.998976 2 Cl s 100 -0.504555 4 Cl py
# 16 0.461489 1 C py 70 0.447032 3 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.249169D-01
# MO Center= -1.6D+00, 1.5D+00, -1.0D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.746354 1 C s 70 -6.674687 3 H s
# 16 2.931263 1 C py 10 -2.155273 1 C s
# 15 -1.494220 1 C px 17 -1.156213 1 C pz
# 82 -0.649321 4 Cl s 35 -0.627241 2 Cl s
# 11 0.538990 1 C px 100 -0.498768 4 Cl py
#
# Vector 35 Occ=0.000000D+00 E= 1.396268D-01
# MO Center= 6.9D-03, -2.2D-01, 5.8D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.181123 1 C s 51 -9.927089 2 Cl s
# 98 -9.885072 4 Cl s 15 3.609316 1 C px
# 101 3.620738 4 Cl pz 52 3.096835 2 Cl px
# 35 2.255806 2 Cl s 82 2.261776 4 Cl s
# 54 -1.970998 2 Cl pz 17 1.912675 1 C pz
#
# Vector 36 Occ=0.000000D+00 E= 1.653463D-01
# MO Center= -4.4D-01, 7.2D-01, -3.8D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.795299 1 C s 51 -6.193205 2 Cl s
# 98 -6.043171 4 Cl s 69 -4.431216 3 H s
# 70 -4.032481 3 H s 16 3.892382 1 C py
# 101 1.929825 4 Cl pz 10 1.666176 1 C s
# 15 1.576923 1 C px 53 -1.491478 2 Cl py
#
# Vector 37 Occ=0.000000D+00 E= 1.697460D-01
# MO Center= -5.8D-01, 4.7D-02, -2.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 11.810436 2 Cl s 98 -11.710046 4 Cl s
# 17 6.776181 1 C pz 101 3.810877 4 Cl pz
# 52 -3.790496 2 Cl px 15 -3.151659 1 C px
# 35 -2.903357 2 Cl s 82 2.886964 4 Cl s
# 16 1.628087 1 C py 99 1.432603 4 Cl px
#
# Vector 38 Occ=0.000000D+00 E= 3.338032D-01
# MO Center= 1.4D-01, 3.2D-02, 5.2D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.963462 1 C s 51 -3.217316 2 Cl s
# 98 -3.185427 4 Cl s 69 -1.810723 3 H s
# 35 1.755002 2 Cl s 82 1.741508 4 Cl s
# 101 1.513598 4 Cl pz 52 1.322692 2 Cl px
# 16 0.996491 1 C py 97 -0.801169 4 Cl pz
#
# Vector 39 Occ=0.000000D+00 E= 3.550998D-01
# MO Center= -2.3D-02, 1.2D-01, -4.8D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.910409 2 Cl s 82 -0.896667 4 Cl s
# 62 -0.659469 2 Cl dxy 101 -0.653720 4 Cl pz
# 51 -0.640400 2 Cl s 112 0.636035 4 Cl dyz
# 98 0.627102 4 Cl s 97 0.616180 4 Cl pz
# 48 -0.596652 2 Cl px 52 0.523358 2 Cl px
#
# Vector 40 Occ=0.000000D+00 E= 3.708926D-01
# MO Center= 6.1D-02, -1.3D-01, 6.9D-02, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -1.669213 4 Cl s 35 1.649329 2 Cl s
# 97 1.555850 4 Cl pz 101 -1.440331 4 Cl pz
# 54 -1.193251 2 Cl pz 48 -1.066089 2 Cl px
# 50 0.977992 2 Cl pz 98 0.910896 4 Cl s
# 51 -0.858088 2 Cl s 52 0.767302 2 Cl px
#
# Vector 41 Occ=0.000000D+00 E= 3.832666D-01
# MO Center= -7.0D-02, -2.5D-01, 7.5D-03, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.058950 1 C s 14 -4.288131 1 C s
# 6 -3.274491 1 C s 27 -1.790370 1 C dyy
# 97 1.773427 4 Cl pz 35 -1.732910 2 Cl s
# 82 -1.704176 4 Cl s 98 1.707180 4 Cl s
# 24 -1.689840 1 C dxx 51 1.669912 2 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.070786D-01
# MO Center= 1.8D-02, -9.1D-02, -1.7D-02, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.297650 1 C s 10 -3.192989 1 C s
# 70 -2.536931 3 H s 16 2.267829 1 C py
# 69 -1.805932 3 H s 48 -1.072899 2 Cl px
# 97 -1.040488 4 Cl pz 6 0.984619 1 C s
# 53 -0.907025 2 Cl py 17 -0.871888 1 C pz
#
# Vector 43 Occ=0.000000D+00 E= 4.153561D-01
# MO Center= 2.7D-02, -7.1D-02, -1.2D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.639579 1 C pz 97 1.291045 4 Cl pz
# 48 -0.987023 2 Cl px 14 -0.848808 1 C s
# 50 0.843425 2 Cl pz 51 0.800789 2 Cl s
# 11 -0.715077 1 C px 63 -0.667511 2 Cl dxz
# 49 0.526810 2 Cl py 82 -0.467380 4 Cl s
#
# Vector 44 Occ=0.000000D+00 E= 4.159125D-01
# MO Center= 7.8D-02, -1.7D-01, 2.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.804667 1 C s 10 1.989107 1 C s
# 98 -1.630630 4 Cl s 51 -1.475530 2 Cl s
# 49 -0.875825 2 Cl py 96 -0.879331 4 Cl py
# 35 0.815301 2 Cl s 109 -0.809878 4 Cl dxy
# 6 -0.759279 1 C s 82 0.702748 4 Cl s
#
# Vector 45 Occ=0.000000D+00 E= 4.209784D-01
# MO Center= 1.0D-01, 3.9D-01, -2.8D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.259192 1 C s 51 -3.676200 2 Cl s
# 98 -3.687869 4 Cl s 69 -2.182433 3 H s
# 70 -2.148256 3 H s 16 2.004652 1 C py
# 15 1.549299 1 C px 48 1.024256 2 Cl px
# 53 -0.948007 2 Cl py 97 0.799209 4 Cl pz
#
# Vector 46 Occ=0.000000D+00 E= 4.367763D-01
# MO Center= 3.0D-01, -3.6D-02, -1.0D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 98 -1.035643 4 Cl s 50 1.014899 2 Cl pz
# 96 0.983806 4 Cl py 82 0.953599 4 Cl s
# 17 0.899388 1 C pz 49 -0.896626 2 Cl py
# 54 -0.878879 2 Cl pz 99 0.801853 4 Cl px
# 100 -0.801869 4 Cl py 95 -0.761581 4 Cl px
#
# Vector 47 Occ=0.000000D+00 E= 4.378606D-01
# MO Center= 5.2D-02, -6.9D-02, 2.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.181799 1 C s 35 2.454453 2 Cl s
# 82 2.285501 4 Cl s 6 -1.492621 1 C s
# 51 -1.344392 2 Cl s 98 -1.052657 4 Cl s
# 24 -1.007678 1 C dxx 95 1.010144 4 Cl px
# 50 0.993780 2 Cl pz 34 -0.970595 2 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 4.435814D-01
# MO Center= 4.7D-01, -1.5D-01, -2.8D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.427080 2 Cl px 95 -1.150078 4 Cl px
# 99 1.111261 4 Cl px 52 -0.989070 2 Cl px
# 17 0.749640 1 C pz 49 0.741269 2 Cl py
# 65 -0.697564 2 Cl dyz 54 -0.655261 2 Cl pz
# 13 -0.593788 1 C pz 53 -0.539797 2 Cl py
#
# Vector 49 Occ=0.000000D+00 E= 4.447175D-01
# MO Center= -1.7D-01, 3.2D-01, 4.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.399677 2 Cl s 82 1.292477 4 Cl s
# 69 1.168186 3 H s 96 0.989081 4 Cl py
# 95 0.959119 4 Cl px 51 -0.945229 2 Cl s
# 98 -0.757860 4 Cl s 49 0.713619 2 Cl py
# 16 -0.552807 1 C py 99 -0.543220 4 Cl px
#
# Vector 50 Occ=0.000000D+00 E= 4.623106D-01
# MO Center= -5.3D-01, 7.0D-02, -2.4D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.972521 1 C s 10 -3.067747 1 C s
# 70 -2.697847 3 H s 69 -2.275072 3 H s
# 82 -1.697054 4 Cl s 35 -1.684908 2 Cl s
# 6 1.559905 1 C s 16 1.426601 1 C py
# 12 1.072107 1 C py 27 1.075323 1 C dyy
#
# Vector 51 Occ=0.000000D+00 E= 4.866816D-01
# MO Center= 1.8D-01, 2.5D-01, 3.6D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.882431 2 Cl s 98 -2.825833 4 Cl s
# 82 1.697387 4 Cl s 35 -1.687070 2 Cl s
# 96 1.013294 4 Cl py 17 0.994516 1 C pz
# 13 0.906017 1 C pz 101 0.818125 4 Cl pz
# 49 -0.769083 2 Cl py 53 0.772343 2 Cl py
#
# Vector 52 Occ=0.000000D+00 E= 4.950882D-01
# MO Center= -2.1D-02, -3.4D-01, 8.1D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 4.039170 2 Cl s 98 -3.934044 4 Cl s
# 35 -2.371796 2 Cl s 82 2.376701 4 Cl s
# 17 1.454581 1 C pz 13 1.242778 1 C pz
# 52 -1.101245 2 Cl px 101 1.000649 4 Cl pz
# 34 0.972032 2 Cl s 49 0.972251 2 Cl py
#
# Vector 53 Occ=0.000000D+00 E= 5.119524D-01
# MO Center= -1.0D+00, -1.0D-01, -4.4D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.570924 1 C s 98 -3.531439 4 Cl s
# 51 -3.502155 2 Cl s 10 -2.433991 1 C s
# 82 2.268073 4 Cl s 35 2.219011 2 Cl s
# 70 -1.690109 3 H s 11 1.406086 1 C px
# 52 1.098616 2 Cl px 6 0.967291 1 C s
#
# Vector 54 Occ=0.000000D+00 E= 5.129205D-01
# MO Center= -9.8D-01, 8.7D-01, -6.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.965888 1 C s 69 -4.373566 3 H s
# 35 -2.544497 2 Cl s 82 -2.554899 4 Cl s
# 6 -2.491499 1 C s 12 1.831127 1 C py
# 14 -1.445524 1 C s 29 -1.395407 1 C dzz
# 24 -1.366467 1 C dxx 70 1.371937 3 H s
#
# Vector 55 Occ=0.000000D+00 E= 5.821334D-01
# MO Center= -4.4D-01, 2.6D-02, -1.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.337926 1 C s 82 7.755754 4 Cl s
# 35 7.383073 2 Cl s 98 -6.324463 4 Cl s
# 51 -6.064278 2 Cl s 10 -4.073165 1 C s
# 81 -2.710777 4 Cl s 34 -2.573312 2 Cl s
# 15 2.319372 1 C px 101 1.968101 4 Cl pz
#
# Vector 56 Occ=0.000000D+00 E= 5.910586D-01
# MO Center= -8.3D-02, 1.1D-03, -7.6D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.711834 2 Cl s 82 -7.230980 4 Cl s
# 51 -5.726847 2 Cl s 98 5.341991 4 Cl s
# 34 -2.791900 2 Cl s 17 -2.754985 1 C pz
# 81 2.624787 4 Cl s 61 -1.713904 2 Cl dxx
# 101 -1.719364 4 Cl pz 13 1.612678 1 C pz
#
# Vector 57 Occ=0.000000D+00 E= 6.588213D-01
# MO Center= -2.5D-01, 1.3D-01, -1.5D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.863963 2 Cl s 82 -3.793677 4 Cl s
# 51 -3.059886 2 Cl s 98 3.004199 4 Cl s
# 17 -2.169292 1 C pz 13 1.860036 1 C pz
# 52 1.330984 2 Cl px 95 1.279339 4 Cl px
# 34 -1.266438 2 Cl s 81 1.244789 4 Cl s
#
# Vector 58 Occ=0.000000D+00 E= 7.031496D-01
# MO Center= -2.7D-01, 2.7D-01, -1.8D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.473470 1 C s 14 -2.739339 1 C s
# 12 1.926922 1 C py 6 -1.659134 1 C s
# 68 -1.430819 3 H s 70 1.291022 3 H s
# 16 -1.231202 1 C py 27 -0.816373 1 C dyy
# 24 -0.783024 1 C dxx 112 0.772677 4 Cl dyz
#
# Vector 59 Occ=0.000000D+00 E= 7.696684D-01
# MO Center= -2.4D-01, 7.6D-02, -1.0D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.646489 1 C s 82 2.468907 4 Cl s
# 35 2.304927 2 Cl s 68 1.438560 3 H s
# 12 -1.386496 1 C py 98 -1.324908 4 Cl s
# 10 -1.272783 1 C s 51 -1.268968 2 Cl s
# 81 -1.058338 4 Cl s 34 -0.990232 2 Cl s
#
# Vector 60 Occ=0.000000D+00 E= 8.032465D-01
# MO Center= -3.8D-01, 1.1D-01, -2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.570342 2 Cl s 82 -5.552801 4 Cl s
# 51 -2.348966 2 Cl s 98 2.338002 4 Cl s
# 34 -2.112446 2 Cl s 81 2.104019 4 Cl s
# 64 -1.484500 2 Cl dyy 111 1.369484 4 Cl dyy
# 13 1.354280 1 C pz 97 1.296944 4 Cl pz
#
# Vector 61 Occ=0.000000D+00 E= 8.163125D-01
# MO Center= -3.4D-01, 6.5D-02, -2.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.403027 2 Cl s 82 -3.349572 4 Cl s
# 34 -1.503143 2 Cl s 81 1.475402 4 Cl s
# 51 -1.273891 2 Cl s 98 1.237586 4 Cl s
# 97 1.062850 4 Cl pz 111 1.063437 4 Cl dyy
# 108 1.013403 4 Cl dxx 64 -0.945224 2 Cl dyy
#
# Vector 62 Occ=0.000000D+00 E= 8.950700D-01
# MO Center= -4.1D-01, 3.1D-01, -2.6D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.748744 1 C s 35 -6.725340 2 Cl s
# 82 -6.692755 4 Cl s 14 -4.341262 1 C s
# 6 -2.491318 1 C s 11 2.421323 1 C px
# 34 2.211794 2 Cl s 81 2.204176 4 Cl s
# 51 2.127808 2 Cl s 98 2.117641 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 1.005813D+00
# MO Center= -5.4D-01, 2.7D-01, -3.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 -2.749032 1 C s 10 2.545234 1 C s
# 25 -1.843647 1 C dxy 68 -1.599602 3 H s
# 35 -1.156309 2 Cl s 82 -1.127477 4 Cl s
# 11 -1.019646 1 C px 70 0.882214 3 H s
# 28 -0.811023 1 C dyz 69 0.795345 3 H s
#
# Vector 64 Occ=0.000000D+00 E= 1.130284D+00
# MO Center= -5.9D-01, -1.2D-02, -2.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.911877 1 C s 35 -4.338919 2 Cl s
# 82 -4.347318 4 Cl s 27 -2.807207 1 C dyy
# 6 -2.390365 1 C s 11 2.195260 1 C px
# 68 2.114837 3 H s 26 -1.627805 1 C dxz
# 28 1.599641 1 C dyz 24 -1.442825 1 C dxx
#
# Vector 65 Occ=0.000000D+00 E= 1.142657D+00
# MO Center= -5.8D-01, 2.1D-01, -3.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.745899 1 C s 10 -2.887871 1 C s
# 35 1.959693 2 Cl s 82 1.963841 4 Cl s
# 27 1.764870 1 C dyy 51 -1.747349 2 Cl s
# 98 -1.741612 4 Cl s 12 1.310544 1 C py
# 26 -1.308931 1 C dxz 11 -1.079711 1 C px
#
# Vector 66 Occ=0.000000D+00 E= 1.205580D+00
# MO Center= -8.3D-01, 3.3D-01, -4.6D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 2.145024 1 C dyz 76 -1.365010 3 H pz
# 25 -1.321701 1 C dxy 29 -0.981744 1 C dzz
# 82 -0.912067 4 Cl s 35 0.888615 2 Cl s
# 13 0.824925 1 C pz 112 0.787218 4 Cl dyz
# 74 0.644783 3 H px 63 0.585151 2 Cl dxz
#
# Vector 67 Occ=0.000000D+00 E= 1.224801D+00
# MO Center= -6.2D-01, 1.1D-01, -3.2D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.198752 2 Cl s 82 -4.157880 4 Cl s
# 13 3.977954 1 C pz 26 2.408029 1 C dxz
# 11 -1.861482 1 C px 97 1.518581 4 Cl pz
# 48 -1.473055 2 Cl px 24 -1.408898 1 C dxx
# 29 1.356471 1 C dzz 94 1.143600 4 Cl pz
#
# Vector 68 Occ=0.000000D+00 E= 1.356503D+00
# MO Center= -8.4D-01, 1.4D-01, -4.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.449329 3 H s 10 4.290750 1 C s
# 14 -3.745697 1 C s 6 -3.717733 1 C s
# 27 -3.459426 1 C dyy 29 -2.544502 1 C dzz
# 24 -2.471125 1 C dxx 69 2.481160 3 H s
# 75 -2.456370 3 H py 12 -1.949263 1 C py
#
# Vector 69 Occ=0.000000D+00 E= 1.435340D+00
# MO Center= -1.1D+00, 4.7D-01, -6.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.366326 1 C s 29 -3.371067 1 C dzz
# 24 -3.076843 1 C dxx 69 -2.284049 3 H s
# 27 -2.153773 1 C dyy 14 -2.129784 1 C s
# 6 -1.904701 1 C s 70 1.573652 3 H s
# 68 -1.523573 3 H s 12 1.361865 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 1.728997D+00
# MO Center= 1.6D-01, -3.9D-02, 1.4D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -11.451021 4 Cl s 35 11.082006 2 Cl s
# 98 4.553119 4 Cl s 51 -4.440868 2 Cl s
# 111 3.612236 4 Cl dyy 108 3.588434 4 Cl dxx
# 113 3.598635 4 Cl dzz 61 -3.496009 2 Cl dxx
# 64 -3.499357 2 Cl dyy 66 -3.441899 2 Cl dzz
#
# Vector 71 Occ=0.000000D+00 E= 1.739558D+00
# MO Center= 1.7D-01, -6.4D-02, 3.4D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.159184 2 Cl s 82 10.701373 4 Cl s
# 14 6.699365 1 C s 10 -5.111635 1 C s
# 51 -4.264416 2 Cl s 98 -4.057421 4 Cl s
# 61 -3.579241 2 Cl dxx 66 -3.547148 2 Cl dzz
# 113 -3.497720 4 Cl dzz 64 -3.465908 2 Cl dyy
#
# Vector 72 Occ=0.000000D+00 E= 2.216726D+00
# MO Center= 9.4D-02, -5.6D-02, 1.3D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.419323 1 C s 46 1.380117 2 Cl py
# 93 1.296831 4 Cl py 43 -1.289146 2 Cl py
# 90 -1.209554 4 Cl py 10 -1.028367 1 C s
# 49 -0.769744 2 Cl py 96 -0.747923 4 Cl py
# 70 -0.523252 3 H s 37 0.507665 2 Cl py
#
# Vector 73 Occ=0.000000D+00 E= 2.221788D+00
# MO Center= 1.5D-01, -3.5D-02, 9.4D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.444946 4 Cl px 89 1.349547 4 Cl px
# 47 1.183981 2 Cl pz 44 -1.080013 2 Cl pz
# 95 0.977384 4 Cl px 45 0.752408 2 Cl px
# 50 -0.748705 2 Cl pz 42 -0.734004 2 Cl px
# 99 -0.632432 4 Cl px 48 -0.581811 2 Cl px
#
# Vector 74 Occ=0.000000D+00 E= 2.254795D+00
# MO Center= 2.5D-01, -1.6D-02, 1.3D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.453818 4 Cl py 90 -1.310314 4 Cl py
# 46 -1.187321 2 Cl py 43 1.086087 2 Cl py
# 96 -0.858606 4 Cl py 47 0.764045 2 Cl pz
# 49 0.717251 2 Cl py 44 -0.666593 2 Cl pz
# 84 0.509392 4 Cl py 100 0.455758 4 Cl py
#
# Vector 75 Occ=0.000000D+00 E= 2.270089D+00
# MO Center= 1.8D-01, -2.5D-04, 9.7D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.334984 4 Cl px 89 -1.212522 4 Cl px
# 47 1.065210 2 Cl pz 44 -0.994458 2 Cl pz
# 45 0.875250 2 Cl px 42 -0.761743 2 Cl px
# 95 -0.744468 4 Cl px 50 -0.597048 2 Cl pz
# 48 -0.488767 2 Cl px 68 0.473812 3 H s
#
# Vector 76 Occ=0.000000D+00 E= 2.309079D+00
# MO Center= 9.8D-02, -5.9D-02, 8.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.417887 4 Cl pz 45 -1.169169 2 Cl px
# 91 -1.140929 4 Cl pz 42 0.937460 2 Cl px
# 13 0.862716 1 C pz 46 0.676491 2 Cl py
# 97 -0.625001 4 Cl pz 43 -0.568101 2 Cl py
# 26 0.476045 1 C dxz 47 0.471001 2 Cl pz
#
# Vector 77 Occ=0.000000D+00 E= 2.320977D+00
# MO Center= 1.8D-01, -6.1D-02, 7.0D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.300147 1 C s 105 0.663303 4 Cl dyy
# 45 0.641305 2 Cl px 58 0.631222 2 Cl dyy
# 98 -0.626629 4 Cl s 51 -0.607995 2 Cl s
# 42 -0.545885 2 Cl px 59 -0.458619 2 Cl dyz
# 60 -0.453841 2 Cl dzz 111 -0.446051 4 Cl dyy
#
# Vector 78 Occ=0.000000D+00 E= 2.333016D+00
# MO Center= 2.1D-01, -7.1D-02, 5.8D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.442348 1 C s 103 1.096110 4 Cl dxy
# 68 0.975591 3 H s 59 0.949219 2 Cl dyz
# 56 0.738110 2 Cl dxy 109 -0.724294 4 Cl dxy
# 65 -0.630947 2 Cl dyz 69 -0.586022 3 H s
# 46 -0.489951 2 Cl py 62 -0.481251 2 Cl dxy
#
# Vector 79 Occ=0.000000D+00 E= 2.347903D+00
# MO Center= 8.7D-02, -2.8D-03, 9.2D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.054663 2 Cl dyz 103 -0.888611 4 Cl dxy
# 65 -0.677536 2 Cl dyz 109 0.589400 4 Cl dxy
# 105 0.493282 4 Cl dyy 102 -0.455680 4 Cl dxx
# 46 0.447575 2 Cl py 57 0.441373 2 Cl dxz
# 43 -0.378288 2 Cl py 94 0.361311 4 Cl pz
#
# Vector 80 Occ=0.000000D+00 E= 2.352938D+00
# MO Center= 1.0D-01, -7.7D-02, 7.6D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.827745 4 Cl dxy 57 0.657440 2 Cl dxz
# 58 -0.572155 2 Cl dyy 109 -0.563568 4 Cl dxy
# 63 -0.519687 2 Cl dxz 51 -0.502217 2 Cl s
# 98 0.491408 4 Cl s 102 -0.480796 4 Cl dxx
# 64 0.417044 2 Cl dyy 94 0.397154 4 Cl pz
#
# Vector 81 Occ=0.000000D+00 E= 2.384958D+00
# MO Center= 4.1D-02, 7.6D-02, -2.5D-03, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.269819 1 C s 94 -1.085405 4 Cl pz
# 35 -1.055810 2 Cl s 82 -1.022807 4 Cl s
# 14 -0.969519 1 C s 45 -0.877147 2 Cl px
# 91 0.865187 4 Cl pz 57 -0.827229 2 Cl dxz
# 68 -0.800925 3 H s 47 0.733250 2 Cl pz
#
# Vector 82 Occ=0.000000D+00 E= 2.438254D+00
# MO Center= 1.4D-01, -4.0D-02, 7.9D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.183111 4 Cl dyz 56 -1.059013 2 Cl dxy
# 112 -1.022706 4 Cl dyz 62 0.910289 2 Cl dxy
# 28 -0.660125 1 C dyz 59 0.521249 2 Cl dyz
# 65 -0.430856 2 Cl dyz 103 0.417636 4 Cl dxy
# 104 0.394916 4 Cl dxz 109 -0.355743 4 Cl dxy
#
# Vector 83 Occ=0.000000D+00 E= 2.483136D+00
# MO Center= 8.0D-02, -4.1D-03, 3.7D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.078930 1 C s 104 -1.019365 4 Cl dxz
# 110 1.020625 4 Cl dxz 106 -0.716956 4 Cl dyz
# 14 0.644632 1 C s 59 0.628545 2 Cl dyz
# 112 0.624531 4 Cl dyz 61 0.614644 2 Cl dxx
# 11 0.606959 1 C px 55 -0.603849 2 Cl dxx
#
# Vector 84 Occ=0.000000D+00 E= 2.502945D+00
# MO Center= 5.9D-03, -2.6D-02, 1.3D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.704236 1 C s 68 1.201754 3 H s
# 106 -0.931923 4 Cl dyz 35 -0.905373 2 Cl s
# 82 -0.881971 4 Cl s 56 -0.861387 2 Cl dxy
# 112 0.851786 4 Cl dyz 69 -0.830128 3 H s
# 62 0.766889 2 Cl dxy 66 0.720233 2 Cl dzz
#
# Vector 85 Occ=0.000000D+00 E= 2.531842D+00
# MO Center= 1.0D-01, -2.8D-02, 4.2D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.155035 4 Cl dxz 110 -0.984182 4 Cl dxz
# 13 0.861677 1 C pz 60 0.682899 2 Cl dzz
# 61 0.535267 2 Cl dxx 50 -0.526738 2 Cl pz
# 57 -0.511588 2 Cl dxz 95 0.509263 4 Cl px
# 106 -0.508120 4 Cl dyz 112 0.472557 4 Cl dyz
#
# Vector 86 Occ=0.000000D+00 E= 2.634760D+00
# MO Center= -4.8D-02, -8.4D-03, 1.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -4.663547 4 Cl s 35 4.254145 2 Cl s
# 13 1.831661 1 C pz 111 1.432029 4 Cl dyy
# 108 1.305508 4 Cl dxx 64 -1.246933 2 Cl dyy
# 81 1.142616 4 Cl s 97 1.071164 4 Cl pz
# 34 -1.032788 2 Cl s 66 -0.927721 2 Cl dzz
#
# Vector 87 Occ=0.000000D+00 E= 2.645823D+00
# MO Center= -7.0D-01, 4.1D-01, -4.8D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.572102 3 H s 14 2.286982 1 C s
# 12 -1.572754 1 C py 35 -1.426502 2 Cl s
# 67 -1.335746 3 H s 70 -1.212737 3 H s
# 16 1.133755 1 C py 82 -0.953719 4 Cl s
# 11 0.932623 1 C px 63 0.874865 2 Cl dxz
#
# Vector 88 Occ=0.000000D+00 E= 2.665029D+00
# MO Center= -2.9D-01, 1.4D-01, -2.4D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.815393 1 C s 35 -3.448489 2 Cl s
# 82 -3.063455 4 Cl s 14 -2.183020 1 C s
# 11 1.196104 1 C px 51 0.932731 2 Cl s
# 34 0.884161 2 Cl s 27 -0.856114 1 C dyy
# 98 0.857174 4 Cl s 66 0.851993 2 Cl dzz
#
# Vector 89 Occ=0.000000D+00 E= 2.953895D+00
# MO Center= -5.4D-01, 1.8D-01, -3.0D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.781164 3 H s 10 -2.512515 1 C s
# 35 2.294816 2 Cl s 82 2.257799 4 Cl s
# 94 -1.606681 4 Cl pz 8 -1.476168 1 C py
# 29 -1.340769 1 C dzz 45 -1.286673 2 Cl px
# 75 -1.078574 3 H py 6 -1.046078 1 C s
#
# Vector 90 Occ=0.000000D+00 E= 3.121436D+00
# MO Center= -8.3D-01, 3.0D-01, -4.6D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.399644 3 H s 10 -1.912708 1 C s
# 25 1.435124 1 C dxy 14 1.333002 1 C s
# 19 -1.305075 1 C dxy 35 1.006648 2 Cl s
# 28 0.990692 1 C dyz 82 0.909268 4 Cl s
# 22 -0.664350 1 C dyz 69 -0.611916 3 H s
#
# Vector 91 Occ=0.000000D+00 E= 3.131997D+00
# MO Center= -6.4D-01, 1.1D-01, -3.2D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.623353 1 C pz 94 1.492068 4 Cl pz
# 45 -1.334860 2 Cl px 26 1.290677 1 C dxz
# 13 1.187456 1 C pz 82 -1.135141 4 Cl s
# 35 1.050157 2 Cl s 5 -0.979277 1 C pz
# 29 0.922030 1 C dzz 113 -0.852238 4 Cl dzz
#
# Vector 92 Occ=0.000000D+00 E= 3.290666D+00
# MO Center= -7.3D-01, 1.8D-01, -3.8D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 1.283969 1 C px 8 -1.239113 1 C py
# 26 -1.239996 1 C dxz 68 1.132649 3 H s
# 9 0.887559 1 C pz 75 -0.819023 3 H py
# 20 0.813461 1 C dxz 28 0.745232 1 C dyz
# 10 0.663761 1 C s 3 -0.651066 1 C px
#
# Vector 93 Occ=0.000000D+00 E= 3.314583D+00
# MO Center= -7.3D-01, 1.4D-01, -3.8D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.413497 1 C dyz 28 -1.286326 1 C dyz
# 26 -1.079121 1 C dxz 35 -1.045867 2 Cl s
# 82 1.015015 4 Cl s 13 -0.948777 1 C pz
# 94 -0.761989 4 Cl pz 9 -0.750884 1 C pz
# 20 0.734469 1 C dxz 45 0.667608 2 Cl px
#
# Vector 94 Occ=0.000000D+00 E= 3.374388D+00
# MO Center= -7.1D-01, 6.1D-02, -3.5D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.802959 3 H s 10 2.708145 1 C s
# 27 -2.446109 1 C dyy 6 -2.329794 1 C s
# 35 -1.772964 2 Cl s 82 -1.775897 4 Cl s
# 8 -1.741778 1 C py 11 1.287696 1 C px
# 28 1.252756 1 C dyz 12 -1.173076 1 C py
#
# Vector 95 Occ=0.000000D+00 E= 3.417399D+00
# MO Center= -6.4D-01, 1.2D-01, -3.3D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.515473 3 H s 20 -1.089528 1 C dxz
# 8 -1.004017 1 C py 7 0.987844 1 C px
# 11 0.938915 1 C px 94 0.942318 4 Cl pz
# 14 -0.897995 1 C s 69 0.854474 3 H s
# 113 -0.854910 4 Cl dzz 75 -0.766558 3 H py
#
# Vector 96 Occ=0.000000D+00 E= 3.484780D+00
# MO Center= -6.1D-01, 5.9D-02, -3.0D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.735105 2 Cl s 82 -1.703538 4 Cl s
# 20 -1.129397 1 C dxz 113 0.838220 4 Cl dzz
# 23 -0.783450 1 C dzz 61 -0.763258 2 Cl dxx
# 51 -0.740545 2 Cl s 98 0.722886 4 Cl s
# 18 0.691275 1 C dxx 26 0.685688 1 C dxz
#
# Vector 97 Occ=0.000000D+00 E= 3.901694D+00
# MO Center= -1.2D+00, 8.7D-01, -7.4D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.181136 1 C s 10 1.103392 1 C s
# 71 0.981870 3 H px 74 -0.836029 3 H px
# 72 0.636192 3 H py 11 0.516768 1 C px
# 34 0.507747 2 Cl s 81 0.502669 4 Cl s
# 51 -0.495946 2 Cl s 75 -0.497338 3 H py
#
# Vector 98 Occ=0.000000D+00 E= 3.938702D+00
# MO Center= -1.2D+00, 8.4D-01, -7.4D-01, r^2= 7.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.071470 3 H pz 13 0.988402 1 C pz
# 76 -0.985608 3 H pz 28 0.714324 1 C dyz
# 34 -0.637655 2 Cl s 81 0.634854 4 Cl s
# 22 -0.617127 1 C dyz 71 -0.493328 3 H px
# 11 -0.456974 1 C px 74 0.453399 3 H px
#
# Vector 99 Occ=0.000000D+00 E= 4.440349D+00
# MO Center= 1.0D-01, 3.3D-03, 3.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.492874 2 Cl s 82 7.429830 4 Cl s
# 34 4.832829 2 Cl s 81 4.808231 4 Cl s
# 14 3.469616 1 C s 113 -3.025232 4 Cl dzz
# 61 -3.000205 2 Cl dxx 66 -3.001785 2 Cl dzz
# 64 -2.930889 2 Cl dyy 108 -2.926358 4 Cl dxx
#
# Vector 100 Occ=0.000000D+00 E= 4.521989D+00
# MO Center= 1.4D-01, -3.0D-02, 9.1D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -8.090851 4 Cl s 35 8.024948 2 Cl s
# 81 -4.800862 4 Cl s 34 4.742033 2 Cl s
# 111 3.122560 4 Cl dyy 108 3.105713 4 Cl dxx
# 64 -3.084931 2 Cl dyy 66 -3.036631 2 Cl dzz
# 61 -2.978580 2 Cl dxx 113 2.958975 4 Cl dzz
#
# Vector 101 Occ=0.000000D+00 E= 4.668621D+00
# MO Center= -9.8D-01, 6.4D-01, -6.1D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.770992 1 C s 35 -1.729281 2 Cl s
# 82 -1.569576 4 Cl s 69 -1.265932 3 H s
# 34 -1.207225 2 Cl s 81 -1.121702 4 Cl s
# 72 -0.974569 3 H py 19 0.823363 1 C dxy
# 22 0.739182 1 C dyz 64 0.687912 2 Cl dyy
#
# Vector 102 Occ=0.000000D+00 E= 8.608876D+00
# MO Center= -7.4D-01, 7.8D-02, -3.6D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.619379 1 C s 10 6.488296 1 C s
# 18 -3.186136 1 C dxx 21 -3.178637 1 C dyy
# 23 -3.190970 1 C dzz 24 -2.473407 1 C dxx
# 29 -2.468326 1 C dzz 27 -2.451543 1 C dyy
# 2 -1.816850 1 C s 14 -1.738476 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.426455D+01
# MO Center= 1.7D-01, -4.6D-02, 7.6D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.494681 2 Cl s 81 3.466222 4 Cl s
# 35 3.303110 2 Cl s 82 3.264582 4 Cl s
# 32 -2.230431 2 Cl s 79 -2.211097 4 Cl s
# 55 -1.833405 2 Cl dxx 58 -1.831614 2 Cl dyy
# 60 -1.831639 2 Cl dzz 102 -1.814364 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.430749D+01
# MO Center= 1.6D-01, -4.0D-02, 9.8D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -3.512175 4 Cl s 35 3.490639 2 Cl s
# 81 -3.489197 4 Cl s 34 3.457902 2 Cl s
# 79 2.231952 4 Cl s 32 -2.212670 2 Cl s
# 102 1.853768 4 Cl dxx 105 1.852936 4 Cl dyy
# 107 1.860776 4 Cl dzz 55 -1.843557 2 Cl dxx
#
# Vector 105 Occ=0.000000D+00 E= 2.579210D+01
# MO Center= 1.6D-01, -3.7D-02, 1.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.308651 2 Cl py 37 2.286284 2 Cl py
# 87 2.272207 4 Cl py 84 2.250182 4 Cl py
# 43 -1.623811 2 Cl py 90 -1.598207 4 Cl py
# 86 0.871819 4 Cl px 83 0.863398 4 Cl px
# 46 0.844040 2 Cl py 93 0.831194 4 Cl py
#
# Vector 106 Occ=0.000000D+00 E= 2.579626D+01
# MO Center= 1.7D-01, -4.8D-02, 7.0D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.356266 4 Cl px 83 2.333415 4 Cl px
# 41 -1.864443 2 Cl pz 38 -1.846225 2 Cl pz
# 89 -1.657161 4 Cl px 39 -1.303350 2 Cl px
# 44 1.309838 2 Cl pz 36 -1.290888 2 Cl px
# 42 0.918365 2 Cl px 40 -0.909547 2 Cl py
#
# Vector 107 Occ=0.000000D+00 E= 2.586383D+01
# MO Center= 1.6D-01, -4.1D-02, 8.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.413185 4 Cl py 84 2.391423 4 Cl py
# 40 -2.138800 2 Cl py 37 -2.119533 2 Cl py
# 90 -1.707806 4 Cl py 43 1.513607 2 Cl py
# 41 1.152319 2 Cl pz 38 1.141884 2 Cl pz
# 93 0.911608 4 Cl py 44 -0.815242 2 Cl pz
#
# Vector 108 Occ=0.000000D+00 E= 2.595876D+01
# MO Center= 1.7D-01, -4.6D-02, 8.5D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.293297 4 Cl px 83 2.274646 4 Cl px
# 41 1.952447 2 Cl pz 38 1.936612 2 Cl pz
# 89 -1.634819 4 Cl px 39 1.421404 2 Cl px
# 36 1.409812 2 Cl px 44 -1.392404 2 Cl pz
# 42 -1.012701 2 Cl px 92 0.887578 4 Cl px
#
# Vector 109 Occ=0.000000D+00 E= 2.667429D+01
# MO Center= 1.4D-01, -3.7D-02, 1.0D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.469621 4 Cl pz 88 2.472420 4 Cl pz
# 36 -2.081829 2 Cl px 39 -2.084023 2 Cl px
# 91 -1.879279 4 Cl pz 42 1.585708 2 Cl px
# 94 1.287556 4 Cl pz 45 -1.089532 2 Cl px
# 38 1.055696 2 Cl pz 41 1.056918 2 Cl pz
#
# Vector 110 Occ=0.000000D+00 E= 2.711734D+01
# MO Center= 1.6D-01, -4.7D-02, 5.4D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.476475 4 Cl pz 88 2.470285 4 Cl pz
# 36 1.934905 2 Cl px 39 1.929961 2 Cl px
# 91 -1.927991 4 Cl pz 38 -1.537471 2 Cl pz
# 41 -1.533684 2 Cl pz 42 -1.508163 2 Cl px
# 94 1.381034 4 Cl pz 44 1.195647 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.403823D+01
# MO Center= -7.6D-01, 8.4D-02, -3.7D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.751912 1 C s 6 5.330309 1 C s
# 2 -4.395901 1 C s 29 -2.812473 1 C dzz
# 24 -2.794042 1 C dxx 18 -2.655937 1 C dxx
# 23 -2.659345 1 C dzz 27 -2.656035 1 C dyy
# 21 -2.639781 1 C dyy 1 2.512165 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210451D+02
# MO Center= 1.7D-01, -4.6D-02, 7.2D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.407074 2 Cl s 78 1.391049 4 Cl s
# 32 -1.254470 2 Cl s 79 -1.240156 4 Cl s
# 30 -1.105964 2 Cl s 77 -1.093372 4 Cl s
# 34 0.784249 2 Cl s 81 0.775777 4 Cl s
# 35 0.750228 2 Cl s 82 0.739370 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210793D+02
# MO Center= 1.6D-01, -3.9D-02, 1.0D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 -1.407342 4 Cl s 31 1.391327 2 Cl s
# 79 1.255924 4 Cl s 32 -1.241659 2 Cl s
# 77 1.106020 4 Cl s 30 -1.093430 2 Cl s
# 82 -0.789016 4 Cl s 35 0.782125 2 Cl s
# 81 -0.781395 4 Cl s 34 0.772196 2 Cl s
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015834D+02
# MO Center= 7.6D-01, -3.5D-01, -1.2D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653935 2 Cl s 30 0.411636 2 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015826D+02
# MO Center= -4.3D-01, 2.7D-01, 1.4D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653935 4 Cl s 77 0.411636 4 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.030682D+01
# MO Center= -7.3D-01, 8.0D-02, -3.6D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565412 1 C s 2 0.454400 1 C s
# 10 0.051611 1 C s 6 0.026661 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.496330D+00
# MO Center= 7.6D-01, -3.5D-01, -1.2D+00, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.612390 2 Cl s 32 0.500777 2 Cl s
# 31 -0.327290 2 Cl s 30 -0.121777 2 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.495481D+00
# MO Center= -4.3D-01, 2.7D-01, 1.4D+00, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.612390 4 Cl s 79 0.500782 4 Cl s
# 78 -0.327292 4 Cl s 77 -0.121777 4 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.260873D+00
# MO Center= 7.7D-01, -3.5D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.028806 2 Cl px 38 -0.599134 2 Cl pz
# 37 -0.322657 2 Cl py 39 0.278200 2 Cl px
# 41 -0.162012 2 Cl pz 40 -0.087245 2 Cl py
# 42 0.044221 2 Cl px 44 -0.025720 2 Cl pz
#
# Vector 7 Occ=1.000000D+00 E=-7.260037D+00
# MO Center= -4.3D-01, 2.7D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.213791 4 Cl pz 88 0.328220 4 Cl pz
# 83 0.191781 4 Cl px 84 0.107016 4 Cl py
# 91 0.052120 4 Cl pz 86 0.051861 4 Cl px
# 87 0.028943 4 Cl py
#
# Vector 8 Occ=1.000000D+00 E=-7.250855D+00
# MO Center= 7.6D-01, -3.5D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.979836 2 Cl pz 36 0.673905 2 Cl px
# 37 0.329501 2 Cl py 41 0.264870 2 Cl pz
# 39 0.182173 2 Cl px 40 0.089075 2 Cl py
# 44 0.041279 2 Cl pz 42 0.028477 2 Cl px
#
# Vector 9 Occ=1.000000D+00 E=-7.250643D+00
# MO Center= 7.6D-01, -3.5D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.144555 2 Cl py 38 -0.451117 2 Cl pz
# 40 0.309400 2 Cl py 41 -0.121945 2 Cl pz
# 36 0.096181 2 Cl px 43 0.048315 2 Cl py
# 39 0.026005 2 Cl px
#
# Vector 10 Occ=1.000000D+00 E=-7.250007D+00
# MO Center= -4.3D-01, 2.7D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.217031 4 Cl px 86 0.328990 4 Cl px
# 85 -0.197021 4 Cl pz 84 0.053147 4 Cl py
# 88 -0.053259 4 Cl pz 89 0.051336 4 Cl px
#
# Vector 11 Occ=1.000000D+00 E=-7.249808D+00
# MO Center= -4.3D-01, 2.7D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 1.228196 4 Cl py 87 0.332010 4 Cl py
# 85 -0.097368 4 Cl pz 83 -0.069456 4 Cl px
# 90 0.051849 4 Cl py 88 -0.026318 4 Cl pz
#
# Vector 12 Occ=1.000000D+00 E=-9.055304D-01
# MO Center= -6.0D-02, 1.2D-02, -6.9D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.434736 2 Cl s 81 0.419942 4 Cl s
# 6 0.254166 1 C s 33 -0.242394 2 Cl s
# 80 -0.234180 4 Cl s 35 0.157961 2 Cl s
# 82 0.152381 4 Cl s 32 -0.134239 2 Cl s
# 79 -0.129755 4 Cl s 2 -0.089158 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.406289D-01
# MO Center= 4.1D-02, -1.5D-02, 6.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 81 -0.518100 4 Cl s 34 0.504671 2 Cl s
# 80 0.286946 4 Cl s 33 -0.279417 2 Cl s
# 82 -0.197601 4 Cl s 35 0.192292 2 Cl s
# 79 0.158738 4 Cl s 32 -0.154523 2 Cl s
# 9 -0.079745 1 C pz 78 -0.077574 4 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.337303D-01
# MO Center= -4.2D-01, 2.5D-01, -2.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.424656 1 C s 34 -0.269102 2 Cl s
# 81 -0.266612 4 Cl s 35 -0.166853 2 Cl s
# 82 -0.165552 4 Cl s 68 0.154437 3 H s
# 33 0.152013 2 Cl s 80 0.150694 4 Cl s
# 10 0.137869 1 C s 2 -0.135420 1 C s
#
# Vector 15 Occ=1.000000D+00 E=-4.789132D-01
# MO Center= -3.8D-01, 2.0D-01, -2.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.214447 2 Cl pz 94 -0.204941 4 Cl pz
# 68 -0.192154 3 H s 7 0.172373 1 C px
# 8 -0.148699 1 C py 38 -0.138522 2 Cl pz
# 45 -0.133631 2 Cl px 85 0.133337 4 Cl pz
# 67 -0.128863 3 H s 93 -0.117289 4 Cl py
#
# Vector 16 Occ=1.000000D+00 E=-4.537328D-01
# MO Center= -8.2D-03, -1.7D-02, 1.9D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 0.306488 2 Cl px 94 -0.307935 4 Cl pz
# 9 0.215562 1 C pz 85 0.199397 4 Cl pz
# 36 -0.196706 2 Cl px 91 -0.147652 4 Cl pz
# 42 0.144944 2 Cl px 82 -0.143342 4 Cl s
# 35 0.139673 2 Cl s 5 0.134994 1 C pz
#
# Vector 17 Occ=1.000000D+00 E=-3.858766D-01
# MO Center= -1.3D-02, -4.2D-02, -2.4D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.287785 2 Cl py 92 0.250598 4 Cl px
# 93 0.229089 4 Cl py 37 -0.178004 2 Cl py
# 49 0.160713 2 Cl py 83 -0.156664 4 Cl px
# 45 0.152687 2 Cl px 47 0.142000 2 Cl pz
# 84 -0.141691 4 Cl py 95 0.141822 4 Cl px
#
# Vector 18 Occ=1.000000D+00 E=-3.432409D-01
# MO Center= 7.3D-02, -1.4D-02, -1.8D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.271731 4 Cl px 93 -0.237439 4 Cl py
# 47 0.234676 2 Cl pz 46 -0.229232 2 Cl py
# 45 0.214769 2 Cl px 95 0.172270 4 Cl px
# 83 -0.168665 4 Cl px 50 0.158185 2 Cl pz
# 96 -0.152032 4 Cl py 84 0.146521 4 Cl py
#
# Vector 19 Occ=1.000000D+00 E=-3.370111D-01
# MO Center= 1.2D-01, -1.4D-02, 1.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -0.413812 4 Cl py 46 0.378485 2 Cl py
# 96 -0.265223 4 Cl py 84 0.255459 4 Cl py
# 49 0.244180 2 Cl py 37 -0.233989 2 Cl py
# 90 -0.193182 4 Cl py 43 0.177137 2 Cl py
# 47 -0.097937 2 Cl pz 45 0.082883 2 Cl px
#
# Vector 20 Occ=1.000000D+00 E=-3.244791D-01
# MO Center= 1.1D-01, -3.3D-02, 8.6D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.391910 2 Cl pz 92 -0.388935 4 Cl px
# 95 -0.262581 4 Cl px 50 0.258021 2 Cl pz
# 38 -0.241226 2 Cl pz 83 0.237430 4 Cl px
# 44 0.183750 2 Cl pz 89 -0.180098 4 Cl px
# 94 0.163191 4 Cl pz 45 0.126511 2 Cl px
#
# Vector 21 Occ=0.000000D+00 E=-1.252168D-01
# MO Center= -6.1D-01, -9.8D-02, -2.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.352943 1 C s 12 -0.331828 1 C py
# 8 -0.259004 1 C py 11 -0.225439 1 C px
# 6 0.189475 1 C s 4 -0.183968 1 C py
# 93 0.184061 4 Cl py 16 -0.179060 1 C py
# 96 0.169114 4 Cl py 7 -0.164993 1 C px
#
# Vector 22 Occ=0.000000D+00 E=-2.765916D-02
# MO Center= -4.7D-01, 2.6D-01, -2.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.352303 1 C s 98 -1.350126 4 Cl s
# 51 -1.327093 2 Cl s 70 -1.097360 3 H s
# 10 1.086243 1 C s 101 0.573506 4 Cl pz
# 15 0.566926 1 C px 52 0.407314 2 Cl px
# 97 0.375534 4 Cl pz 69 -0.333087 3 H s
#
# Vector 23 Occ=0.000000D+00 E= 9.514125D-04
# MO Center= -5.9D-01, 1.2D+00, -4.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.542763 3 H s 98 -0.979410 4 Cl s
# 15 0.944537 1 C px 51 -0.908797 2 Cl s
# 16 -0.817322 1 C py 17 0.669538 1 C pz
# 101 0.610396 4 Cl pz 52 0.440222 2 Cl px
# 54 -0.435459 2 Cl pz 14 0.328203 1 C s
#
# Vector 24 Occ=0.000000D+00 E= 9.026822D-03
# MO Center= 9.4D-02, 1.3D-02, -7.6D-02, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.081618 2 Cl s 98 -1.943938 4 Cl s
# 17 1.608364 1 C pz 52 -0.999369 2 Cl px
# 101 0.990837 4 Cl pz 15 -0.794051 1 C px
# 54 0.432437 2 Cl pz 16 0.399973 1 C py
# 13 0.343325 1 C pz 99 0.303666 4 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 4.103761D-02
# MO Center= 8.9D-02, -1.8D-01, 1.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.374699 1 C s 70 -2.067795 3 H s
# 10 -1.746685 1 C s 98 -1.535365 4 Cl s
# 51 -1.505742 2 Cl s 101 1.011423 4 Cl pz
# 52 0.895451 2 Cl px 15 0.737563 1 C px
# 69 -0.438015 3 H s 53 -0.433817 2 Cl py
#
# Vector 26 Occ=0.000000D+00 E= 5.804625D-02
# MO Center= -5.4D-01, 2.6D-01, -4.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.435025 1 C s 98 -2.058347 4 Cl s
# 51 -1.958350 2 Cl s 15 1.446178 1 C px
# 17 0.704436 1 C pz 52 0.562656 2 Cl px
# 100 0.522354 4 Cl py 101 0.457746 4 Cl pz
# 53 0.369995 2 Cl py 49 -0.266605 2 Cl py
#
# Vector 27 Occ=0.000000D+00 E= 6.011153D-02
# MO Center= -8.2D-01, 2.0D-01, -3.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 1.043659 2 Cl s 17 0.929633 1 C pz
# 54 0.832041 2 Cl pz 98 -0.795176 4 Cl s
# 101 0.682021 4 Cl pz 13 -0.639676 1 C pz
# 97 -0.595117 4 Cl pz 15 -0.535350 1 C px
# 99 -0.451880 4 Cl px 50 -0.444992 2 Cl pz
#
# Vector 28 Occ=0.000000D+00 E= 8.450034D-02
# MO Center= -5.1D-02, -1.5D-01, 7.1D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.168461 1 C pz 101 -1.039674 4 Cl pz
# 52 0.800626 2 Cl px 98 -0.787324 4 Cl s
# 53 -0.585396 2 Cl py 97 0.568544 4 Cl pz
# 48 -0.543576 2 Cl px 51 0.489833 2 Cl s
# 54 -0.470107 2 Cl pz 15 -0.401754 1 C px
#
# Vector 29 Occ=0.000000D+00 E= 8.486806D-02
# MO Center= -1.3D-01, -3.3D-01, -1.8D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.529708 1 C s 51 -4.251773 2 Cl s
# 98 -4.187428 4 Cl s 15 3.321034 1 C px
# 17 1.618334 1 C pz 54 -1.021897 2 Cl pz
# 10 -0.928272 1 C s 99 -0.896925 4 Cl px
# 101 0.637424 4 Cl pz 16 -0.567533 1 C py
#
# Vector 30 Occ=0.000000D+00 E= 9.136019D-02
# MO Center= -8.4D-02, 2.0D-01, -9.5D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 -1.800930 3 H s 51 1.747894 2 Cl s
# 98 1.710693 4 Cl s 100 1.022360 4 Cl py
# 15 -0.909116 1 C px 10 -0.864776 1 C s
# 53 0.864993 2 Cl py 14 -0.770226 1 C s
# 54 -0.714384 2 Cl pz 50 0.539520 2 Cl pz
#
# Vector 31 Occ=0.000000D+00 E= 9.239472D-02
# MO Center= 1.4D-01, 4.0D-02, 6.7D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 -1.285034 4 Cl py 53 1.264511 2 Cl py
# 51 0.481489 2 Cl s 96 0.460262 4 Cl py
# 98 -0.459308 4 Cl s 49 -0.429047 2 Cl py
# 52 0.413541 2 Cl px 17 0.407175 1 C pz
# 99 -0.378974 4 Cl px 48 -0.242723 2 Cl px
#
# Vector 32 Occ=0.000000D+00 E= 1.061347D-01
# MO Center= -5.2D-01, -7.2D-01, -9.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.885088 1 C py 53 -1.288383 2 Cl py
# 14 1.209740 1 C s 101 0.967601 4 Cl pz
# 100 -0.900656 4 Cl py 70 -0.744832 3 H s
# 15 0.720054 1 C px 54 -0.655053 2 Cl pz
# 99 -0.572174 4 Cl px 97 -0.494134 4 Cl pz
#
# Vector 33 Occ=0.000000D+00 E= 1.254328D-01
# MO Center= 5.4D-01, -1.3D-01, 2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.746482 1 C pz 99 2.059700 4 Cl px
# 54 -1.861907 2 Cl pz 15 -1.210271 1 C px
# 52 -1.077975 2 Cl px 98 -0.930940 4 Cl s
# 51 0.850863 2 Cl s 16 0.578731 1 C py
# 100 -0.504322 4 Cl py 48 0.462399 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.288476D-01
# MO Center= -1.5D+00, 1.5D+00, -1.0D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.993874 1 C s 70 -6.748396 3 H s
# 16 3.147052 1 C py 10 -2.035170 1 C s
# 15 -1.390449 1 C px 17 -1.344159 1 C pz
# 35 -0.745570 2 Cl s 82 -0.746431 4 Cl s
# 100 -0.586163 4 Cl py 11 0.542181 1 C px
#
# Vector 35 Occ=0.000000D+00 E= 1.419514D-01
# MO Center= -6.9D-02, -2.4D-01, 3.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.249348 1 C s 51 -10.120256 2 Cl s
# 98 -10.085317 4 Cl s 101 3.668968 4 Cl pz
# 15 3.533715 1 C px 52 3.151776 2 Cl px
# 35 2.233418 2 Cl s 82 2.240837 4 Cl s
# 54 -1.972314 2 Cl pz 17 1.831910 1 C pz
#
# Vector 36 Occ=0.000000D+00 E= 1.703140D-01
# MO Center= -5.8D-01, 4.5D-02, -2.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 11.985081 2 Cl s 98 -11.556974 4 Cl s
# 17 6.805170 1 C pz 52 -3.841877 2 Cl px
# 101 3.765757 4 Cl pz 15 -3.204749 1 C px
# 35 -2.927561 2 Cl s 82 2.906190 4 Cl s
# 16 1.526953 1 C py 99 1.450118 4 Cl px
#
# Vector 37 Occ=0.000000D+00 E= 1.712103D-01
# MO Center= -4.8D-01, 7.5D-01, -3.9D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.707674 1 C s 98 -5.948048 4 Cl s
# 51 -5.435825 2 Cl s 69 -4.571955 3 H s
# 16 3.850887 1 C py 70 -3.726164 3 H s
# 10 1.877614 1 C s 101 1.878932 4 Cl pz
# 53 -1.411796 2 Cl py 15 1.386534 1 C px
#
# Vector 38 Occ=0.000000D+00 E= 3.362569D-01
# MO Center= 1.2D-01, 4.1D-02, 4.1D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.610346 1 C s 51 -3.418940 2 Cl s
# 98 -3.384908 4 Cl s 69 -2.069359 3 H s
# 35 1.772099 2 Cl s 82 1.758455 4 Cl s
# 101 1.582227 4 Cl pz 52 1.364053 2 Cl px
# 16 1.199975 1 C py 97 -0.801722 4 Cl pz
#
# Vector 39 Occ=0.000000D+00 E= 3.607170D-01
# MO Center= 3.3D-02, 1.5D-01, -2.5D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.357865 2 Cl s 82 -1.347359 4 Cl s
# 101 -1.038676 4 Cl pz 97 1.033215 4 Cl pz
# 51 -0.894767 2 Cl s 48 -0.889725 2 Cl px
# 98 0.891010 4 Cl s 54 -0.814817 2 Cl pz
# 52 0.737748 2 Cl px 50 0.622279 2 Cl pz
#
# Vector 40 Occ=0.000000D+00 E= 3.765295D-01
# MO Center= 2.4D-02, -1.6D-01, 5.7D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -1.344212 4 Cl s 35 1.320637 2 Cl s
# 97 1.295313 4 Cl pz 101 -1.184707 4 Cl pz
# 54 -1.013812 2 Cl pz 50 0.833233 2 Cl pz
# 48 -0.800721 2 Cl px 98 0.667973 4 Cl s
# 51 -0.615069 2 Cl s 49 0.561554 2 Cl py
#
# Vector 41 Occ=0.000000D+00 E= 3.877033D-01
# MO Center= 3.0D-02, -2.2D-01, 4.5D-02, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.040324 1 C s 14 -4.898417 1 C s
# 6 -3.242329 1 C s 97 1.878302 4 Cl pz
# 98 1.819970 4 Cl s 27 -1.778902 1 C dyy
# 51 1.781574 2 Cl s 35 -1.745374 2 Cl s
# 82 -1.717922 4 Cl s 24 -1.657605 1 C dxx
#
# Vector 42 Occ=0.000000D+00 E= 4.139735D-01
# MO Center= 4.9D-02, -1.1D-01, -2.6D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 -2.805359 1 C s 10 2.649861 1 C s
# 70 2.118235 3 H s 16 -1.934982 1 C py
# 69 1.389580 3 H s 15 1.118020 1 C px
# 17 0.993123 1 C pz 48 0.996348 2 Cl px
# 6 -0.827933 1 C s 97 0.831142 4 Cl pz
#
# Vector 43 Occ=0.000000D+00 E= 4.190478D-01
# MO Center= -6.6D-02, -2.4D-02, -3.3D-03, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.605925 1 C pz 97 1.392753 4 Cl pz
# 50 0.955852 2 Cl pz 48 -0.909913 2 Cl px
# 11 -0.754326 1 C px 63 -0.673393 2 Cl dxz
# 51 0.642865 2 Cl s 98 -0.550380 4 Cl s
# 12 0.391146 1 C py 49 0.376050 2 Cl py
#
# Vector 44 Occ=0.000000D+00 E= 4.208263D-01
# MO Center= 2.2D-01, -2.0D-01, 1.6D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.741955 1 C s 96 -1.024422 4 Cl py
# 49 -0.966726 2 Cl py 35 0.858366 2 Cl s
# 82 0.849142 4 Cl s 100 0.795829 4 Cl py
# 6 -0.723675 1 C s 14 0.705429 1 C s
# 109 -0.708612 4 Cl dxy 53 0.678100 2 Cl py
#
# Vector 45 Occ=0.000000D+00 E= 4.324840D-01
# MO Center= 4.5D-02, 3.2D-01, -8.1D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.229146 1 C s 51 -3.879971 2 Cl s
# 98 -3.868327 4 Cl s 70 -2.634145 3 H s
# 69 -2.322543 3 H s 16 2.078767 1 C py
# 15 1.290292 1 C px 48 1.125789 2 Cl px
# 97 0.925261 4 Cl pz 53 -0.863288 2 Cl py
#
# Vector 46 Occ=0.000000D+00 E= 4.387690D-01
# MO Center= 2.8D-01, -2.5D-02, 1.1D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 -1.029273 4 Cl px 99 1.012406 4 Cl px
# 96 1.004655 4 Cl py 48 0.969731 2 Cl px
# 17 0.953808 1 C pz 98 -0.904359 4 Cl s
# 49 -0.899341 2 Cl py 50 0.888716 2 Cl pz
# 52 -0.861629 2 Cl px 54 -0.839875 2 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 4.427467D-01
# MO Center= 4.2D-01, 1.0D-01, 1.1D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 2.711928 2 Cl s 82 2.705184 4 Cl s
# 10 2.499181 1 C s 51 -1.461141 2 Cl s
# 98 -1.402942 4 Cl s 6 -1.182866 1 C s
# 34 -1.084277 2 Cl s 81 -1.080399 4 Cl s
# 50 1.073490 2 Cl pz 95 1.053734 4 Cl px
#
# Vector 48 Occ=0.000000D+00 E= 4.465533D-01
# MO Center= 2.2D-01, -3.3D-02, 2.3D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 95 -1.258188 4 Cl px 48 1.201739 2 Cl px
# 99 1.086674 4 Cl px 52 -0.949396 2 Cl px
# 65 -0.663558 2 Cl dyz 96 -0.651572 4 Cl py
# 49 0.599946 2 Cl py 13 -0.594347 1 C pz
# 17 0.591510 1 C pz 109 0.503518 4 Cl dxy
#
# Vector 49 Occ=0.000000D+00 E= 4.581001D-01
# MO Center= -1.9D-01, 2.7D-01, -1.4D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.286354 1 C s 69 -2.485850 3 H s
# 70 -1.870928 3 H s 16 1.608333 1 C py
# 96 -1.051942 4 Cl py 35 -1.017462 2 Cl s
# 82 -1.015380 4 Cl s 49 -0.829550 2 Cl py
# 50 0.642058 2 Cl pz 11 -0.500208 1 C px
#
# Vector 50 Occ=0.000000D+00 E= 4.707409D-01
# MO Center= -4.6D-01, -9.9D-02, -1.7D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.863313 1 C s 82 2.047141 4 Cl s
# 35 2.027100 2 Cl s 6 -1.786584 1 C s
# 70 1.729545 3 H s 98 -1.472966 4 Cl s
# 51 -1.463510 2 Cl s 27 -1.170579 1 C dyy
# 24 -0.915823 1 C dxx 29 -0.914407 1 C dzz
#
# Vector 51 Occ=0.000000D+00 E= 4.914118D-01
# MO Center= 1.6D-01, 2.6D-01, 2.6D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.427350 2 Cl s 98 -3.365751 4 Cl s
# 82 2.084555 4 Cl s 35 -2.063926 2 Cl s
# 17 1.180702 1 C pz 13 1.068692 1 C pz
# 101 0.952449 4 Cl pz 96 0.903744 4 Cl py
# 81 -0.850007 4 Cl s 34 0.843496 2 Cl s
#
# Vector 52 Occ=0.000000D+00 E= 4.990912D-01
# MO Center= 9.0D-03, -3.4D-01, 9.4D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.662196 2 Cl s 98 -3.585887 4 Cl s
# 82 2.252199 4 Cl s 35 -2.233154 2 Cl s
# 17 1.358557 1 C pz 52 -1.061688 2 Cl px
# 13 1.037699 1 C pz 49 1.030925 2 Cl py
# 101 0.922279 4 Cl pz 34 0.907221 2 Cl s
#
# Vector 53 Occ=0.000000D+00 E= 5.207927D-01
# MO Center= -1.1D+00, 6.7D-01, -6.8D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.679878 1 C s 14 -4.524333 1 C s
# 69 -3.822127 3 H s 82 -3.114746 4 Cl s
# 35 -3.089368 2 Cl s 6 -2.854216 1 C s
# 70 1.969349 3 H s 98 1.684513 4 Cl s
# 51 1.673491 2 Cl s 29 -1.653673 1 C dzz
#
# Vector 54 Occ=0.000000D+00 E= 5.394730D-01
# MO Center= -1.1D+00, 4.8D-02, -5.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.630233 1 C s 98 -2.527514 4 Cl s
# 51 -2.513523 2 Cl s 69 -2.094140 3 H s
# 70 -1.110826 3 H s 12 1.050396 1 C py
# 11 1.024265 1 C px 82 0.878667 4 Cl s
# 35 0.846355 2 Cl s 52 0.752842 2 Cl px
#
# Vector 55 Occ=0.000000D+00 E= 5.916619D-01
# MO Center= -4.3D-01, 2.0D-02, -1.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.574993 1 C s 82 7.977641 4 Cl s
# 35 7.170772 2 Cl s 98 -6.454424 4 Cl s
# 51 -5.882014 2 Cl s 10 -4.794295 1 C s
# 81 -2.766297 4 Cl s 34 -2.470993 2 Cl s
# 15 2.278155 1 C px 101 2.013007 4 Cl pz
#
# Vector 56 Occ=0.000000D+00 E= 5.959719D-01
# MO Center= -7.0D-02, -1.1D-02, -1.1D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.956281 2 Cl s 82 -7.027007 4 Cl s
# 51 -5.828939 2 Cl s 98 5.081980 4 Cl s
# 34 -2.878621 2 Cl s 17 -2.683167 1 C pz
# 81 2.557972 4 Cl s 61 -1.751653 2 Cl dxx
# 101 -1.655381 4 Cl pz 13 1.611738 1 C pz
#
# Vector 57 Occ=0.000000D+00 E= 6.606853D-01
# MO Center= -2.6D-01, 1.4D-01, -1.6D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.886002 2 Cl s 82 -3.812004 4 Cl s
# 51 -3.064597 2 Cl s 98 3.006223 4 Cl s
# 17 -2.175553 1 C pz 13 1.870192 1 C pz
# 52 1.330201 2 Cl px 34 -1.270595 2 Cl s
# 95 1.270624 4 Cl px 81 1.247843 4 Cl s
#
# Vector 58 Occ=0.000000D+00 E= 7.156722D-01
# MO Center= -2.9D-01, 2.4D-01, -1.8D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.892541 1 C s 14 -2.234743 1 C s
# 12 2.063948 1 C py 68 -1.539037 3 H s
# 6 -1.416775 1 C s 16 -1.258679 1 C py
# 70 1.261972 3 H s 112 0.798342 4 Cl dyz
# 96 -0.718374 4 Cl py 24 -0.655239 1 C dxx
#
# Vector 59 Occ=0.000000D+00 E= 7.808361D-01
# MO Center= -2.3D-01, 8.5D-02, -9.0D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.047667 1 C s 82 2.901651 4 Cl s
# 35 2.680173 2 Cl s 10 -1.693354 1 C s
# 98 -1.536567 4 Cl s 51 -1.458766 2 Cl s
# 68 1.460623 3 H s 12 -1.315524 1 C py
# 81 -1.203644 4 Cl s 34 -1.111838 2 Cl s
#
# Vector 60 Occ=0.000000D+00 E= 8.154715D-01
# MO Center= -1.5D-02, -1.5D-02, -3.6D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.512559 2 Cl s 82 -6.430167 4 Cl s
# 51 -2.632076 2 Cl s 98 2.583246 4 Cl s
# 34 -2.566171 2 Cl s 81 2.529766 4 Cl s
# 64 -1.754712 2 Cl dyy 111 1.710937 4 Cl dyy
# 97 1.645457 4 Cl pz 108 1.486032 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.249880D-01
# MO Center= -7.4D-01, 1.9D-01, -4.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.477832 1 C pz 76 -0.759960 3 H pz
# 11 -0.704409 1 C px 28 -0.642206 1 C dyz
# 62 0.577126 2 Cl dxy 17 -0.532477 1 C pz
# 95 0.516811 4 Cl px 49 -0.465422 2 Cl py
# 112 -0.413545 4 Cl dyz 110 -0.404724 4 Cl dxz
#
# Vector 62 Occ=0.000000D+00 E= 9.028499D-01
# MO Center= -4.3D-01, 3.3D-01, -2.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.428394 1 C s 35 -6.517133 2 Cl s
# 82 -6.489510 4 Cl s 14 -3.965273 1 C s
# 11 2.494474 1 C px 6 -2.446973 1 C s
# 34 2.126238 2 Cl s 81 2.120430 4 Cl s
# 51 1.998804 2 Cl s 98 1.991317 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 1.024242D+00
# MO Center= -5.6D-01, 2.4D-01, -3.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.735093 1 C s 14 -2.642761 1 C s
# 25 -1.914120 1 C dxy 68 -1.621426 3 H s
# 35 -1.235235 2 Cl s 82 -1.205107 4 Cl s
# 11 -0.926522 1 C px 28 -0.870533 1 C dyz
# 70 0.847671 3 H s 24 -0.810768 1 C dxx
#
# Vector 64 Occ=0.000000D+00 E= 1.142352D+00
# MO Center= -6.1D-01, 4.7D-02, -2.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.475240 1 C s 35 -3.484619 2 Cl s
# 82 -3.489663 4 Cl s 27 -2.078135 1 C dyy
# 26 -1.955495 1 C dxz 6 -1.934977 1 C s
# 68 1.763598 3 H s 11 1.730950 1 C px
# 69 -1.593164 3 H s 24 -1.495428 1 C dxx
#
# Vector 65 Occ=0.000000D+00 E= 1.161826D+00
# MO Center= -5.7D-01, 1.5D-01, -3.0D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.304348 1 C s 14 -3.656105 1 C s
# 35 -3.051656 2 Cl s 82 -3.061116 4 Cl s
# 27 -2.512395 1 C dyy 51 1.846972 2 Cl s
# 98 1.847067 4 Cl s 11 1.679625 1 C px
# 6 -1.586261 1 C s 12 -1.455456 1 C py
#
# Vector 66 Occ=0.000000D+00 E= 1.218702D+00
# MO Center= -8.1D-01, 3.0D-01, -4.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 2.135847 1 C dyz 25 -1.364751 1 C dxy
# 76 -1.325498 3 H pz 29 -1.059926 1 C dzz
# 112 0.794573 4 Cl dyz 63 0.643005 2 Cl dxz
# 74 0.627555 3 H px 82 -0.606429 4 Cl s
# 35 0.572871 2 Cl s 26 -0.561667 1 C dxz
#
# Vector 67 Occ=0.000000D+00 E= 1.236272D+00
# MO Center= -6.2D-01, 1.3D-01, -3.2D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.134578 2 Cl s 82 -4.095063 4 Cl s
# 13 3.976341 1 C pz 26 2.391328 1 C dxz
# 11 -1.860549 1 C px 97 1.502412 4 Cl pz
# 48 -1.455220 2 Cl px 24 -1.388183 1 C dxx
# 29 1.296976 1 C dzz 94 1.124973 4 Cl pz
#
# Vector 68 Occ=0.000000D+00 E= 1.369864D+00
# MO Center= -8.5D-01, 2.2D-01, -4.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.570612 3 H s 6 -3.524552 1 C s
# 14 -3.458086 1 C s 10 3.404081 1 C s
# 27 -3.263431 1 C dyy 69 2.626116 3 H s
# 75 -2.519972 3 H py 29 -2.235819 1 C dzz
# 24 -2.199175 1 C dxx 12 -2.021987 1 C py
#
# Vector 69 Occ=0.000000D+00 E= 1.453226D+00
# MO Center= -1.1D+00, 3.9D-01, -5.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.666359 1 C s 29 -3.551306 1 C dzz
# 24 -3.255300 1 C dxx 27 -2.431665 1 C dyy
# 14 -2.370919 1 C s 6 -2.177282 1 C s
# 69 -2.069221 3 H s 70 1.608031 3 H s
# 12 1.212980 1 C py 68 -1.150266 3 H s
#
# Vector 70 Occ=0.000000D+00 E= 1.731186D+00
# MO Center= 1.6D-01, -3.8D-02, 1.4D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -11.434296 4 Cl s 35 11.103359 2 Cl s
# 98 4.545602 4 Cl s 51 -4.447544 2 Cl s
# 111 3.604912 4 Cl dyy 108 3.582274 4 Cl dxx
# 113 3.591731 4 Cl dzz 61 -3.501272 2 Cl dxx
# 64 -3.503620 2 Cl dyy 66 -3.448520 2 Cl dzz
#
# Vector 71 Occ=0.000000D+00 E= 1.743746D+00
# MO Center= 1.7D-01, -6.6D-02, 3.8D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.150666 2 Cl s 82 10.732761 4 Cl s
# 14 6.750705 1 C s 10 -5.287017 1 C s
# 51 -4.265910 2 Cl s 98 -4.075076 4 Cl s
# 61 -3.574826 2 Cl dxx 66 -3.540363 2 Cl dzz
# 113 -3.508766 4 Cl dzz 64 -3.457404 2 Cl dyy
#
# Vector 72 Occ=0.000000D+00 E= 2.223249D+00
# MO Center= 1.2D-01, -6.2D-02, -4.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 1.408095 2 Cl py 14 1.351865 1 C s
# 43 -1.314135 2 Cl py 93 1.301735 4 Cl py
# 90 -1.215156 4 Cl py 10 -0.943093 1 C s
# 49 -0.784563 2 Cl py 96 -0.750763 4 Cl py
# 37 0.517444 2 Cl py 70 -0.513655 3 H s
#
# Vector 73 Occ=0.000000D+00 E= 2.224002D+00
# MO Center= 1.3D-01, -2.1D-02, 1.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.466067 4 Cl px 89 1.371211 4 Cl px
# 47 1.232287 2 Cl pz 44 -1.121061 2 Cl pz
# 95 0.989151 4 Cl px 50 -0.778727 2 Cl pz
# 45 0.685629 2 Cl px 42 -0.677782 2 Cl px
# 99 -0.642608 4 Cl px 98 0.597051 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 2.260199D+00
# MO Center= 2.5D-01, -1.0D-02, 1.3D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.456937 4 Cl py 90 -1.314412 4 Cl py
# 46 -1.224901 2 Cl py 43 1.119073 2 Cl py
# 96 -0.856140 4 Cl py 49 0.731881 2 Cl py
# 47 0.674909 2 Cl pz 44 -0.587848 2 Cl pz
# 84 0.511142 4 Cl py 100 0.454861 4 Cl py
#
# Vector 75 Occ=0.000000D+00 E= 2.272417D+00
# MO Center= 1.9D-01, -6.4D-03, 9.9D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.347193 4 Cl px 89 -1.224099 4 Cl px
# 47 1.072715 2 Cl pz 44 -1.000189 2 Cl pz
# 45 0.878507 2 Cl px 42 -0.766405 2 Cl px
# 95 -0.749859 4 Cl px 50 -0.598266 2 Cl pz
# 48 -0.492548 2 Cl px 68 0.473765 3 H s
#
# Vector 76 Occ=0.000000D+00 E= 2.311207D+00
# MO Center= 9.9D-02, -6.1D-02, 8.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.423152 4 Cl pz 45 -1.188977 2 Cl px
# 91 -1.143180 4 Cl pz 42 0.953539 2 Cl px
# 13 0.857934 1 C pz 46 0.657856 2 Cl py
# 97 -0.628486 4 Cl pz 43 -0.550248 2 Cl py
# 26 0.480475 1 C dxz 47 0.474520 2 Cl pz
#
# Vector 77 Occ=0.000000D+00 E= 2.325434D+00
# MO Center= 1.7D-01, -6.4D-02, 7.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.391101 1 C s 98 -0.658173 4 Cl s
# 105 0.656103 4 Cl dyy 45 0.648791 2 Cl px
# 51 -0.643713 2 Cl s 58 0.627687 2 Cl dyy
# 42 -0.552513 2 Cl px 60 -0.461262 2 Cl dzz
# 111 -0.462980 4 Cl dyy 59 -0.449962 2 Cl dyz
#
# Vector 78 Occ=0.000000D+00 E= 2.338184D+00
# MO Center= 2.1D-01, -6.5D-02, 6.0D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.447364 1 C s 103 1.098716 4 Cl dxy
# 68 0.970176 3 H s 59 0.955562 2 Cl dyz
# 56 0.734159 2 Cl dxy 109 -0.725598 4 Cl dxy
# 65 -0.639603 2 Cl dyz 69 -0.583523 3 H s
# 46 -0.494339 2 Cl py 62 -0.475093 2 Cl dxy
#
# Vector 79 Occ=0.000000D+00 E= 2.352339D+00
# MO Center= 8.4D-02, -5.3D-03, 9.0D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.068222 2 Cl dyz 103 -0.905887 4 Cl dxy
# 65 -0.686067 2 Cl dyz 109 0.601032 4 Cl dxy
# 105 0.485773 4 Cl dyy 46 0.449539 2 Cl py
# 102 -0.446119 4 Cl dxx 57 0.428084 2 Cl dxz
# 43 -0.380164 2 Cl py 56 0.362709 2 Cl dxy
#
# Vector 80 Occ=0.000000D+00 E= 2.356587D+00
# MO Center= 1.1D-01, -8.2D-02, 7.6D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 103 0.795647 4 Cl dxy 57 0.666329 2 Cl dxz
# 58 -0.574582 2 Cl dyy 109 -0.542630 4 Cl dxy
# 63 -0.532210 2 Cl dxz 51 -0.502268 2 Cl s
# 98 0.492175 4 Cl s 102 -0.492717 4 Cl dxx
# 64 0.420059 2 Cl dyy 94 0.419318 4 Cl pz
#
# Vector 81 Occ=0.000000D+00 E= 2.390634D+00
# MO Center= 4.2D-02, 7.6D-02, -1.1D-03, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.464674 1 C s 35 -1.126233 2 Cl s
# 82 -1.094038 4 Cl s 94 -1.082169 4 Cl pz
# 14 -1.037038 1 C s 45 -0.885478 2 Cl px
# 91 0.857815 4 Cl pz 57 -0.848796 2 Cl dxz
# 68 -0.805252 3 H s 47 0.714137 2 Cl pz
#
# Vector 82 Occ=0.000000D+00 E= 2.443299D+00
# MO Center= 1.4D-01, -3.8D-02, 8.1D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.184890 4 Cl dyz 56 -1.066596 2 Cl dxy
# 112 -1.027670 4 Cl dyz 62 0.919548 2 Cl dxy
# 28 -0.674205 1 C dyz 59 0.509053 2 Cl dyz
# 103 0.430745 4 Cl dxy 65 -0.423846 2 Cl dyz
# 104 0.381598 4 Cl dxz 109 -0.364751 4 Cl dxy
#
# Vector 83 Occ=0.000000D+00 E= 2.487110D+00
# MO Center= 9.4D-02, -5.2D-03, 4.2D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.002488 1 C s 104 -0.993408 4 Cl dxz
# 110 0.994821 4 Cl dxz 14 0.766289 1 C s
# 106 -0.768898 4 Cl dyz 112 0.666955 4 Cl dyz
# 59 0.635881 2 Cl dyz 61 0.602311 2 Cl dxx
# 11 0.594500 1 C px 55 -0.594725 2 Cl dxx
#
# Vector 84 Occ=0.000000D+00 E= 2.507206D+00
# MO Center= 2.9D-02, -3.8D-02, 2.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.557796 1 C s 68 1.179428 3 H s
# 35 -0.995321 2 Cl s 82 -0.973379 4 Cl s
# 106 -0.892369 4 Cl dyz 10 0.864988 1 C s
# 56 -0.846414 2 Cl dxy 112 0.824572 4 Cl dyz
# 69 -0.807105 3 H s 66 0.766588 2 Cl dzz
#
# Vector 85 Occ=0.000000D+00 E= 2.533073D+00
# MO Center= 1.0D-01, -2.8D-02, 4.2D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.157993 4 Cl dxz 110 -0.988189 4 Cl dxz
# 13 0.874836 1 C pz 60 0.684600 2 Cl dzz
# 61 0.538850 2 Cl dxx 50 -0.526404 2 Cl pz
# 95 0.513415 4 Cl px 57 -0.507943 2 Cl dxz
# 106 -0.498063 4 Cl dyz 112 0.465668 4 Cl dyz
#
# Vector 86 Occ=0.000000D+00 E= 2.638888D+00
# MO Center= -3.9D-02, -1.3D-02, 1.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -4.627175 4 Cl s 35 4.295234 2 Cl s
# 13 1.822755 1 C pz 111 1.424984 4 Cl dyy
# 108 1.294813 4 Cl dxx 64 -1.262734 2 Cl dyy
# 81 1.131021 4 Cl s 97 1.057864 4 Cl pz
# 34 -1.040748 2 Cl s 66 -0.936666 2 Cl dzz
#
# Vector 87 Occ=0.000000D+00 E= 2.652633D+00
# MO Center= -6.3D-01, 3.6D-01, -4.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.455123 3 H s 35 -1.932161 2 Cl s
# 14 1.909930 1 C s 12 -1.451682 1 C py
# 82 -1.431783 4 Cl s 67 -1.274249 3 H s
# 70 -1.148193 3 H s 11 1.120244 1 C px
# 16 1.060152 1 C py 63 0.957588 2 Cl dxz
#
# Vector 88 Occ=0.000000D+00 E= 2.693749D+00
# MO Center= -4.1D-01, 2.1D-01, -2.7D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.749874 1 C s 35 -3.147657 2 Cl s
# 82 -2.936344 4 Cl s 14 -2.540021 1 C s
# 68 -1.535158 3 H s 11 1.050923 1 C px
# 12 0.974017 1 C py 51 0.962967 2 Cl s
# 98 0.920764 4 Cl s 7 -0.852413 1 C px
#
# Vector 89 Occ=0.000000D+00 E= 2.983581D+00
# MO Center= -5.5D-01, 1.7D-01, -3.0D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.623054 3 H s 10 -2.232705 1 C s
# 35 2.074817 2 Cl s 82 2.043590 4 Cl s
# 94 -1.585390 4 Cl pz 8 -1.474682 1 C py
# 29 -1.350281 1 C dzz 45 -1.266680 2 Cl px
# 6 -1.064672 1 C s 75 -1.023176 3 H py
#
# Vector 90 Occ=0.000000D+00 E= 3.146610D+00
# MO Center= -6.4D-01, 1.0D-01, -3.2D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.688283 1 C pz 94 1.518218 4 Cl pz
# 45 -1.357556 2 Cl px 26 1.283179 1 C dxz
# 13 1.253683 1 C pz 35 1.178267 2 Cl s
# 82 -1.095014 4 Cl s 5 -1.014465 1 C pz
# 29 0.958485 1 C dzz 113 -0.877380 4 Cl dzz
#
# Vector 91 Occ=0.000000D+00 E= 3.155282D+00
# MO Center= -8.3D-01, 2.9D-01, -4.5D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.582405 3 H s 10 -1.754403 1 C s
# 25 1.382228 1 C dxy 14 1.318691 1 C s
# 19 -1.172714 1 C dxy 28 1.085196 1 C dyz
# 82 0.926861 4 Cl s 35 0.821419 2 Cl s
# 26 -0.797207 1 C dxz 22 -0.732974 1 C dyz
#
# Vector 92 Occ=0.000000D+00 E= 3.316496D+00
# MO Center= -7.3D-01, 2.0D-01, -3.9D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.554495 3 H s 8 -1.468848 1 C py
# 7 1.373440 1 C px 26 -1.184045 1 C dxz
# 75 -0.994811 3 H py 9 0.976491 1 C pz
# 10 0.883219 1 C s 6 -0.857201 1 C s
# 28 0.833569 1 C dyz 14 -0.756880 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 3.360526D+00
# MO Center= -7.4D-01, 1.4D-01, -3.8D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.446251 1 C dyz 28 -1.295807 1 C dyz
# 26 -0.926177 1 C dxz 35 -0.812766 2 Cl s
# 13 -0.801520 1 C pz 82 0.776026 4 Cl s
# 9 -0.741797 1 C pz 94 -0.715686 4 Cl pz
# 45 0.626299 2 Cl px 20 0.610065 1 C dxz
#
# Vector 94 Occ=0.000000D+00 E= 3.420310D+00
# MO Center= -7.3D-01, 7.7D-02, -3.6D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.780504 3 H s 10 2.649444 1 C s
# 27 -2.439655 1 C dyy 6 -2.192574 1 C s
# 8 -1.802482 1 C py 35 -1.692241 2 Cl s
# 82 -1.695350 4 Cl s 11 1.534761 1 C px
# 28 1.244277 1 C dyz 75 -1.249054 3 H py
#
# Vector 95 Occ=0.000000D+00 E= 3.450075D+00
# MO Center= -6.4D-01, 9.3D-02, -3.2D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.235074 1 C s 20 1.031411 1 C dxz
# 113 0.924582 4 Cl dzz 35 -0.870436 2 Cl s
# 19 0.862619 1 C dxy 24 -0.858693 1 C dxx
# 82 -0.847803 4 Cl s 94 -0.821379 4 Cl pz
# 69 -0.706247 3 H s 7 -0.700240 1 C px
#
# Vector 96 Occ=0.000000D+00 E= 3.501593D+00
# MO Center= -6.2D-01, 6.2D-02, -3.1D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.813963 2 Cl s 82 -1.785070 4 Cl s
# 20 -1.191459 1 C dxz 113 0.811804 4 Cl dzz
# 23 -0.779024 1 C dzz 26 0.763197 1 C dxz
# 51 -0.757907 2 Cl s 61 -0.750608 2 Cl dxx
# 98 0.740627 4 Cl s 18 0.719420 1 C dxx
#
# Vector 97 Occ=0.000000D+00 E= 3.914264D+00
# MO Center= -1.1D+00, 8.6D-01, -7.4D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.194478 1 C s 10 0.981623 1 C s
# 71 0.968591 3 H px 74 -0.837875 3 H px
# 72 0.635331 3 H py 51 -0.509963 2 Cl s
# 34 0.506386 2 Cl s 98 -0.505974 4 Cl s
# 81 0.500217 4 Cl s 75 -0.485406 3 H py
#
# Vector 98 Occ=0.000000D+00 E= 3.946729D+00
# MO Center= -1.2D+00, 8.3D-01, -7.4D-01, r^2= 7.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.064619 3 H pz 13 1.002445 1 C pz
# 76 -0.985673 3 H pz 28 0.739445 1 C dyz
# 22 -0.652051 1 C dyz 34 -0.637994 2 Cl s
# 81 0.635792 4 Cl s 71 -0.489988 3 H px
# 11 -0.463408 1 C px 74 0.453271 3 H px
#
# Vector 99 Occ=0.000000D+00 E= 4.443703D+00
# MO Center= 1.1D-01, -5.2D-04, 4.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.498878 2 Cl s 82 7.443856 4 Cl s
# 34 4.843185 2 Cl s 81 4.823223 4 Cl s
# 14 3.459828 1 C s 113 -3.029479 4 Cl dzz
# 61 -3.002279 2 Cl dxx 66 -3.003945 2 Cl dzz
# 64 -2.933994 2 Cl dyy 108 -2.932396 4 Cl dxx
#
# Vector 100 Occ=0.000000D+00 E= 4.524742D+00
# MO Center= 1.4D-01, -3.1D-02, 8.9D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -8.078673 4 Cl s 35 8.022884 2 Cl s
# 81 -4.797368 4 Cl s 34 4.745536 2 Cl s
# 111 3.117994 4 Cl dyy 108 3.101424 4 Cl dxx
# 64 -3.084526 2 Cl dyy 66 -3.036438 2 Cl dzz
# 61 -2.977849 2 Cl dxx 113 2.954637 4 Cl dzz
#
# Vector 101 Occ=0.000000D+00 E= 4.684586D+00
# MO Center= -9.8D-01, 6.4D-01, -6.1D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.764798 1 C s 35 -1.645836 2 Cl s
# 82 -1.497088 4 Cl s 69 -1.266942 3 H s
# 34 -1.150618 2 Cl s 81 -1.071355 4 Cl s
# 72 -0.971947 3 H py 19 0.839225 1 C dxy
# 22 0.748335 1 C dyz 64 0.655013 2 Cl dyy
#
# Vector 102 Occ=0.000000D+00 E= 8.636025D+00
# MO Center= -7.4D-01, 7.8D-02, -3.6D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.622381 1 C s 10 6.479656 1 C s
# 18 -3.185762 1 C dxx 21 -3.179146 1 C dyy
# 23 -3.189778 1 C dzz 24 -2.470301 1 C dxx
# 29 -2.465484 1 C dzz 27 -2.446987 1 C dyy
# 2 -1.815951 1 C s 14 -1.736616 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.426658D+01
# MO Center= 1.7D-01, -4.5D-02, 7.7D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.493859 2 Cl s 81 3.467511 4 Cl s
# 35 3.302079 2 Cl s 82 3.265688 4 Cl s
# 32 -2.229719 2 Cl s 79 -2.211741 4 Cl s
# 55 -1.832970 2 Cl dxx 58 -1.831222 2 Cl dyy
# 60 -1.831117 2 Cl dzz 102 -1.815041 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.430954D+01
# MO Center= 1.6D-01, -4.0D-02, 9.7D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -3.511060 4 Cl s 35 3.491525 2 Cl s
# 81 -3.488401 4 Cl s 34 3.459233 2 Cl s
# 79 2.231240 4 Cl s 32 -2.213314 2 Cl s
# 107 1.860230 4 Cl dzz 55 -1.844233 2 Cl dxx
# 102 1.853314 4 Cl dxx 105 1.852574 4 Cl dyy
#
# Vector 105 Occ=0.000000D+00 E= 2.579543D+01
# MO Center= 1.5D-01, -3.3D-02, 1.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.298658 2 Cl py 37 2.276423 2 Cl py
# 87 2.278423 4 Cl py 84 2.256368 4 Cl py
# 43 -1.616885 2 Cl py 90 -1.602646 4 Cl py
# 86 0.894527 4 Cl px 83 0.885887 4 Cl px
# 46 0.840462 2 Cl py 93 0.833469 4 Cl py
#
# Vector 106 Occ=0.000000D+00 E= 2.579796D+01
# MO Center= 1.8D-01, -5.2D-02, 5.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.350316 4 Cl px 83 2.327537 4 Cl px
# 41 -1.886727 2 Cl pz 38 -1.868321 2 Cl pz
# 89 -1.652987 4 Cl px 44 1.325670 2 Cl pz
# 39 -1.305787 2 Cl px 36 -1.293296 2 Cl px
# 42 0.919960 2 Cl px 40 -0.898260 2 Cl py
#
# Vector 107 Occ=0.000000D+00 E= 2.586632D+01
# MO Center= 1.7D-01, -4.2D-02, 8.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.418413 4 Cl py 84 2.396626 4 Cl py
# 40 -2.157672 2 Cl py 37 -2.138252 2 Cl py
# 90 -1.711541 4 Cl py 43 1.526972 2 Cl py
# 41 1.113321 2 Cl pz 38 1.103261 2 Cl pz
# 93 0.913517 4 Cl py 46 -0.812727 2 Cl py
#
# Vector 108 Occ=0.000000D+00 E= 2.595963D+01
# MO Center= 1.7D-01, -4.6D-02, 8.5D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.296600 4 Cl px 83 2.277929 4 Cl px
# 41 1.952609 2 Cl pz 38 1.936783 2 Cl pz
# 89 -1.637170 4 Cl px 39 1.423845 2 Cl px
# 36 1.412235 2 Cl px 44 -1.392558 2 Cl pz
# 42 -1.014414 2 Cl px 92 0.888787 4 Cl px
#
# Vector 109 Occ=0.000000D+00 E= 2.667493D+01
# MO Center= 1.4D-01, -3.7D-02, 1.0D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.469295 4 Cl pz 88 2.472083 4 Cl pz
# 36 -2.083115 2 Cl px 39 -2.085310 2 Cl px
# 91 -1.879080 4 Cl pz 42 1.586655 2 Cl px
# 94 1.287506 4 Cl pz 45 -1.090070 2 Cl px
# 38 1.055479 2 Cl pz 41 1.056695 2 Cl pz
#
# Vector 110 Occ=0.000000D+00 E= 2.711824D+01
# MO Center= 1.6D-01, -4.7D-02, 5.4D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.476248 4 Cl pz 88 2.470043 4 Cl pz
# 36 1.935810 2 Cl px 39 1.930860 2 Cl px
# 91 -1.927875 4 Cl pz 38 -1.537129 2 Cl pz
# 41 -1.533331 2 Cl pz 42 -1.508851 2 Cl px
# 94 1.381059 4 Cl pz 44 1.195423 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.405336D+01
# MO Center= -7.6D-01, 8.4D-02, -3.7D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.752622 1 C s 6 5.331501 1 C s
# 2 -4.396201 1 C s 29 -2.812735 1 C dzz
# 24 -2.794283 1 C dxx 18 -2.656364 1 C dxx
# 23 -2.659828 1 C dzz 27 -2.656235 1 C dyy
# 21 -2.640146 1 C dyy 1 2.512110 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210459D+02
# MO Center= 1.7D-01, -4.6D-02, 7.3D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.406884 2 Cl s 78 1.391242 4 Cl s
# 32 -1.254301 2 Cl s 79 -1.240328 4 Cl s
# 30 -1.105814 2 Cl s 77 -1.093523 4 Cl s
# 34 0.784147 2 Cl s 81 0.775888 4 Cl s
# 35 0.750123 2 Cl s 82 0.739480 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210801D+02
# MO Center= 1.6D-01, -3.9D-02, 1.0D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 -1.407153 4 Cl s 31 1.391520 2 Cl s
# 79 1.255755 4 Cl s 32 -1.241831 2 Cl s
# 77 1.105870 4 Cl s 30 -1.093581 2 Cl s
# 82 -0.788914 4 Cl s 35 0.782227 2 Cl s
# 81 -0.781293 4 Cl s 34 0.772307 2 Cl s
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 6 7 9 11 8
# overlap 1.000 1.000 1.000 1.000 1.000 0.991 0.991 0.794 0.794 0.801
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 10 12 13 14 15 16 17 19 18 20
# overlap 0.801 0.999 1.000 0.997 0.994 0.999 0.963 0.984 0.989 0.989
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 29 28 30
# overlap 0.962 0.993 0.991 0.989 0.996 0.991 0.988 0.977 0.991 0.973
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 37 36 38 39 40
# overlap 0.996 0.987 0.998 0.993 0.996 0.996 0.999 0.998 0.962 0.961
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 50
# overlap 0.991 0.973 0.985 0.942 0.909 0.979 0.871 0.952 0.758 0.877
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 51 52 54 53 55 56 57 58 59 60
# overlap 0.990 0.990 0.887 0.921 0.998 0.999 1.000 0.998 0.998 0.860
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 0.861 0.998 0.997 0.952 0.952 0.998 0.998 0.996 0.996 1.000
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 1.000 0.997 0.995 0.998 1.000 1.000 1.000 1.000 1.000 0.999
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 86 87 88 89 91
# overlap 0.999 1.000 0.998 0.998 1.000 1.000 0.987 0.984 0.996 0.990
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 90 92 93 94 95 96 97 98 99 100
# overlap 0.994 0.991 0.994 0.933 0.934 0.995 0.999 1.000 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 105 106 107 108 109 110
# overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
#
#
# alpha 111 112 113
# beta 111 112 113
# overlap 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = 0.03496091 y = -0.02381015 z = 0.02187727
#
# moments of inertia (a.u.)
# ------------------
# 460.021617687388 54.599205426424 176.325214328249
# 54.599205426424 557.036762616300 -95.251005370274
# 176.325214328249 -95.251005370274 152.616000381522
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
#
# 1 1 0 0 -0.220587 0.493626 -0.714212 0.000000
# 1 0 1 0 0.309452 0.266371 0.043081 0.000000
# 1 0 0 1 -0.187080 0.163533 -0.350613 0.000000
#
# 2 2 0 0 -22.894295 -45.331692 -41.337280 63.774677
# 2 1 1 0 -0.901911 13.601381 14.270758 -28.774050
# 2 1 0 1 0.599649 42.033413 42.320162 -83.753926
# 2 0 2 0 -23.315574 -20.047850 -18.523944 15.256220
# 2 0 1 1 -0.515360 -23.021445 -22.351890 44.857975
# 2 0 0 2 -23.329467 -118.859818 -115.848526 211.378878
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 4
# No. of electrons : 41
# Alpha electrons : 21
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 113
# number of shells: 47
# 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 11.0 434
# Cl 1.00 88 12.0 590
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 270
# 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=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = open shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.384659 0.150233 -0.680451 -0.025927 -0.019404 -0.008715
# 2 Cl 1.444846 -0.663010 -2.293502 0.017195 -0.000167 -0.001273
# 3 H -2.312666 1.833431 -1.507811 -0.002011 0.016213 -0.004946
# 4 Cl -0.820104 0.502138 2.622356 0.010744 0.003358 0.014934
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.02 | 11.45 |
# ----------------------------------------
# | WALL | 0.02 | 11.44 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
#@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
#@ ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 0 -959.10736347 0.0D+00 0.01679 0.00830 0.00000 0.00000 48.4
#
#
#
#
# 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 1.77644 0.01515
# 2 Stretch 1 3 1.10734 0.01589
# 3 Stretch 1 4 1.78287 0.01679
# 4 Bend 2 1 3 112.25140 0.00148
# 5 Bend 2 1 4 110.80025 -0.00489
# 6 Bend 3 1 4 112.20308 0.00160
# 7 Torsion 2 1 3 4 -125.54937 0.00411
# 8 Torsion 2 1 4 3 126.33883 -0.00064
# 9 Torsion 3 1 2 4 126.31198 -0.00057
# 10 Torsion 2 4 1 3 -126.33883 0.00064
# 11 Torsion 3 2 1 4 -126.31198 0.00057
# 12 Torsion 2 3 1 4 125.54937 -0.00411
#
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 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
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 4
# No. of electrons : 41
# Alpha electrons : 21
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 113
# number of shells: 47
# 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 10.0 434
# Cl 1.00 88 12.0 590
# H 0.35 45 11.0 434
# Grid pruning is: on
# Number of quadrature shells: 270
# 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=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 48.6
# Time prior to 1st pass: 48.6
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255034
# Stack Space remaining (MW): 62.26 62258100
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -959.1092301814 -1.08D+03 4.05D-04 1.03D-03 52.1
# 3.72D-04 9.63D-04
# d= 0,ls=0.0,diis 2 -959.1099800868 -7.50D-04 1.88D-04 2.50D-04 55.7
# 1.55D-04 2.18D-04
# d= 0,ls=0.0,diis 3 -959.1099590673 2.10D-05 9.59D-05 2.93D-04 59.3
# 8.96D-05 2.73D-04
# d= 0,ls=0.0,diis 4 -959.1101088410 -1.50D-04 2.37D-05 3.94D-06 62.9
# 2.12D-05 3.61D-06
# d= 0,ls=0.0,diis 5 -959.1101106246 -1.78D-06 7.16D-06 2.07D-07 66.4
# 4.90D-06 2.19D-07
# d= 0,ls=0.0,diis 6 -959.1101107569 -1.32D-07 2.25D-06 1.64D-08 70.0
# 1.20D-06 1.84D-08
#
#
# Total DFT energy = -959.110110756917
# One electron energy = -1568.718356397838
# Coulomb energy = 547.849052507275
# Exchange-Corr. energy = -62.226111372405
# Nuclear repulsion energy = 123.985304506051
#
# Numeric. integr. density = 40.999999884624
#
# Total iterative time = 21.4s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015845D+02
# MO Center= 7.4D-01, -3.4D-01, -1.2D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653935 2 Cl s 30 0.411632 2 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015840D+02
# MO Center= -4.6D-01, 2.8D-01, 1.4D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653935 4 Cl s 77 0.411632 4 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.031324D+01
# MO Center= -7.1D-01, 8.4D-02, -3.5D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565084 1 C s 2 0.453754 1 C s
# 10 0.057625 1 C s 6 0.028447 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.497780D+00
# MO Center= 7.4D-01, -3.4D-01, -1.2D+00, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.612266 2 Cl s 32 0.500858 2 Cl s
# 31 -0.327297 2 Cl s 30 -0.121778 2 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.497231D+00
# MO Center= -4.6D-01, 2.8D-01, 1.4D+00, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.612267 4 Cl s 79 0.500859 4 Cl s
# 78 -0.327298 4 Cl s 77 -0.121779 4 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.262065D+00
# MO Center= 7.5D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.057949 2 Cl px 38 -0.610102 2 Cl pz
# 39 0.286072 2 Cl px 37 -0.173113 2 Cl py
# 41 -0.164977 2 Cl pz 40 -0.046818 2 Cl py
# 42 0.045427 2 Cl px 44 -0.026222 2 Cl pz
#
# Vector 7 Occ=1.000000D+00 E=-7.261525D+00
# MO Center= -4.6D-01, 2.8D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.185427 4 Cl pz 88 0.320547 4 Cl pz
# 84 0.253252 4 Cl py 83 0.228211 4 Cl px
# 87 0.068474 4 Cl py 86 0.061705 4 Cl px
# 91 0.050941 4 Cl pz
#
# Vector 8 Occ=1.000000D+00 E=-7.253939D+00
# MO Center= 7.4D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.134252 2 Cl py 36 0.368435 2 Cl px
# 38 0.316858 2 Cl pz 40 0.306615 2 Cl py
# 39 0.099590 2 Cl px 41 0.085658 2 Cl pz
# 43 0.047915 2 Cl py
#
# Vector 9 Occ=1.000000D+00 E=-7.253381D+00
# MO Center= -4.6D-01, 2.8D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 0.979364 4 Cl py 83 0.670204 4 Cl px
# 85 -0.338155 4 Cl pz 87 0.264742 4 Cl py
# 86 0.181170 4 Cl px 88 -0.091418 4 Cl pz
# 90 0.041341 4 Cl py 89 0.028296 4 Cl px
#
# Vector 10 Occ=1.000000D+00 E=-7.251897D+00
# MO Center= 7.4D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.024597 2 Cl pz 36 0.516566 2 Cl px
# 37 -0.454025 2 Cl py 41 0.276962 2 Cl pz
# 39 0.139635 2 Cl px 40 -0.122728 2 Cl py
# 44 0.043198 2 Cl pz
#
# Vector 11 Occ=1.000000D+00 E=-7.251354D+00
# MO Center= -4.6D-01, 2.8D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.010676 4 Cl px 84 -0.706694 4 Cl py
# 86 0.273199 4 Cl px 87 -0.191028 4 Cl py
# 85 -0.043602 4 Cl pz 89 0.042616 4 Cl px
# 90 -0.029788 4 Cl py
#
# Vector 12 Occ=1.000000D+00 E=-9.220678D-01
# MO Center= -1.2D-01, 2.5D-02, -8.1D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.419275 2 Cl s 81 0.411037 4 Cl s
# 6 0.292811 1 C s 33 -0.234038 2 Cl s
# 80 -0.229465 4 Cl s 35 0.153086 2 Cl s
# 82 0.150029 4 Cl s 32 -0.128848 2 Cl s
# 79 -0.126368 4 Cl s 2 -0.100107 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.507233D-01
# MO Center= 2.2D-02, -1.1D-02, 3.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 81 -0.516154 4 Cl s 34 0.509017 2 Cl s
# 80 0.285195 4 Cl s 33 -0.281194 2 Cl s
# 82 -0.191278 4 Cl s 35 0.188452 2 Cl s
# 79 0.157008 4 Cl s 32 -0.154778 2 Cl s
# 9 -0.088293 1 C pz 78 -0.076815 4 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.578147D-01
# MO Center= -4.0D-01, 2.1D-01, -2.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.441780 1 C s 34 -0.292674 2 Cl s
# 81 -0.291663 4 Cl s 35 -0.167342 2 Cl s
# 82 -0.166914 4 Cl s 33 0.164002 2 Cl s
# 80 0.163493 4 Cl s 68 0.139696 3 H s
# 2 -0.137754 1 C s 10 0.131289 1 C s
#
# Vector 15 Occ=1.000000D+00 E=-4.933420D-01
# MO Center= -4.0D-01, 2.0D-01, -2.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 -0.199650 2 Cl pz 8 0.187721 1 C py
# 68 0.187829 3 H s 94 0.186503 4 Cl pz
# 7 -0.158383 1 C px 93 0.132895 4 Cl py
# 67 0.131954 3 H s 4 0.129844 1 C py
# 38 0.129741 2 Cl pz 45 0.128770 2 Cl px
#
# Vector 16 Occ=1.000000D+00 E=-4.676703D-01
# MO Center= -2.4D-02, -4.8D-04, 2.1D-03, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.301829 4 Cl pz 45 0.300255 2 Cl px
# 9 0.226672 1 C pz 85 0.198379 4 Cl pz
# 36 -0.195344 2 Cl px 91 -0.147518 4 Cl pz
# 42 0.144734 2 Cl px 82 -0.141402 4 Cl s
# 5 0.140286 1 C pz 35 0.138939 2 Cl s
#
# Vector 17 Occ=1.000000D+00 E=-4.209654D-01
# MO Center= -2.3D-01, -4.8D-02, -1.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.257810 2 Cl py 92 0.206190 4 Cl px
# 93 0.194235 4 Cl py 8 0.177349 1 C py
# 7 0.168453 1 C px 37 -0.160752 2 Cl py
# 47 0.142434 2 Cl pz 11 0.136771 1 C px
# 83 -0.129890 4 Cl px 6 -0.126928 1 C s
#
# Vector 18 Occ=1.000000D+00 E=-3.505541D-01
# MO Center= 1.2D-01, -3.5D-02, 5.7D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.399849 2 Cl py 93 -0.391268 4 Cl py
# 37 -0.247665 2 Cl py 49 0.248661 2 Cl py
# 96 -0.243226 4 Cl py 84 0.241652 4 Cl py
# 43 0.188010 2 Cl py 90 -0.183274 4 Cl py
# 92 -0.106918 4 Cl px 45 0.088325 2 Cl px
#
# Vector 19 Occ=1.000000D+00 E=-3.447585D-01
# MO Center= 4.5D-02, -2.4D-04, 2.6D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.293871 4 Cl px 45 0.243901 2 Cl px
# 47 0.236416 2 Cl pz 93 -0.223469 4 Cl py
# 95 0.186620 4 Cl px 46 -0.182166 2 Cl py
# 83 -0.182830 4 Cl px 50 0.159043 2 Cl pz
# 36 -0.152334 2 Cl px 38 -0.146158 2 Cl pz
#
# Vector 20 Occ=1.000000D+00 E=-3.300907D-01
# MO Center= 8.4D-02, -1.9D-02, 6.7D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.398127 2 Cl pz 92 -0.383192 4 Cl px
# 50 0.258445 2 Cl pz 95 -0.255263 4 Cl px
# 38 -0.245896 2 Cl pz 83 0.233714 4 Cl px
# 44 0.187258 2 Cl pz 89 -0.177280 4 Cl px
# 94 0.140156 4 Cl pz 45 0.128799 2 Cl px
#
# Vector 21 Occ=1.000000D+00 E=-2.530767D-01
# MO Center= -3.9D-01, -5.5D-02, -1.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.283783 1 C py 12 0.277858 1 C py
# 93 -0.250657 4 Cl py 46 -0.237676 2 Cl py
# 10 -0.231007 1 C s 96 -0.197906 4 Cl py
# 49 -0.194078 2 Cl py 4 0.189426 1 C py
# 11 0.187852 1 C px 7 0.182625 1 C px
#
# Vector 22 Occ=0.000000D+00 E=-3.149053D-02
# MO Center= -3.1D-01, 1.8D-01, -1.7D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.210101 1 C s 98 -1.361027 4 Cl s
# 51 -1.347465 2 Cl s 10 1.120761 1 C s
# 70 -0.860812 3 H s 15 0.583201 1 C px
# 101 0.576909 4 Cl pz 52 0.400761 2 Cl px
# 97 0.390255 4 Cl pz 54 -0.363185 2 Cl pz
#
# Vector 23 Occ=0.000000D+00 E=-1.519424D-03
# MO Center= -7.2D-01, 1.2D+00, -5.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.645700 3 H s 15 0.883862 1 C px
# 16 -0.877477 1 C py 98 -0.859778 4 Cl s
# 51 -0.833409 2 Cl s 17 0.630221 1 C pz
# 101 0.527505 4 Cl pz 54 -0.414334 2 Cl pz
# 52 0.389692 2 Cl px 69 0.296182 3 H s
#
# Vector 24 Occ=0.000000D+00 E= 7.802761D-03
# MO Center= 1.3D-01, 5.5D-03, 8.8D-04, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.168070 2 Cl s 98 -2.096795 4 Cl s
# 17 1.673287 1 C pz 101 1.040311 4 Cl pz
# 52 -1.007017 2 Cl px 15 -0.796506 1 C px
# 54 0.439525 2 Cl pz 16 0.405284 1 C py
# 13 0.360633 1 C pz 99 0.304598 4 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 4.002533D-02
# MO Center= 9.8D-02, -1.6D-01, 9.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.405138 1 C s 70 -2.114684 3 H s
# 10 -1.667125 1 C s 98 -1.514264 4 Cl s
# 51 -1.494021 2 Cl s 101 1.026082 4 Cl pz
# 52 0.912988 2 Cl px 15 0.607897 1 C px
# 69 -0.473481 3 H s 53 -0.423284 2 Cl py
#
# Vector 26 Occ=0.000000D+00 E= 5.440740D-02
# MO Center= -7.2D-01, 2.6D-01, -4.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.491445 1 C s 98 -2.007216 4 Cl s
# 51 -1.978477 2 Cl s 15 1.508031 1 C px
# 17 0.658717 1 C pz 52 0.573493 2 Cl px
# 101 0.503222 4 Cl pz 100 0.433081 4 Cl py
# 54 -0.270029 2 Cl pz 16 0.250560 1 C py
#
# Vector 27 Occ=0.000000D+00 E= 5.869801D-02
# MO Center= -8.0D-01, 2.4D-01, -4.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.069631 1 C pz 51 1.051522 2 Cl s
# 98 -0.981242 4 Cl s 54 0.814632 2 Cl pz
# 101 0.730554 4 Cl pz 13 -0.655749 1 C pz
# 97 -0.613559 4 Cl pz 15 -0.523791 1 C px
# 50 -0.461145 2 Cl pz 35 -0.453316 2 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.350738D-02
# MO Center= -1.8D-01, -2.6D-01, -1.5D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.300207 1 C s 51 -4.605111 2 Cl s
# 98 -4.595844 4 Cl s 15 3.427411 1 C px
# 17 1.654156 1 C pz 54 -1.014013 2 Cl pz
# 99 -0.909394 4 Cl px 10 -0.859060 1 C s
# 101 0.662084 4 Cl pz 53 -0.480207 2 Cl py
#
# Vector 29 Occ=0.000000D+00 E= 8.627724D-02
# MO Center= -6.4D-02, -1.3D-01, 3.7D-03, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.146082 1 C pz 101 -1.038774 4 Cl pz
# 52 0.813347 2 Cl px 51 0.756979 2 Cl s
# 98 -0.703939 4 Cl s 48 -0.593518 2 Cl px
# 97 0.588149 4 Cl pz 53 -0.560250 2 Cl py
# 15 -0.556460 1 C px 54 -0.387232 2 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 9.104966D-02
# MO Center= -2.7D-02, 2.0D-01, -8.9D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 1.684902 3 H s 14 -1.153741 1 C s
# 100 -1.155822 4 Cl py 53 -0.956895 2 Cl py
# 10 0.932989 1 C s 54 0.892978 2 Cl pz
# 16 0.741363 1 C py 51 -0.639224 2 Cl s
# 98 -0.600978 4 Cl s 99 0.555774 4 Cl px
#
# Vector 31 Occ=0.000000D+00 E= 9.153189D-02
# MO Center= 1.0D-01, 1.9D-02, 7.6D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 -1.281290 4 Cl py 53 1.249796 2 Cl py
# 98 -0.475125 4 Cl s 51 0.457243 2 Cl s
# 96 0.456721 4 Cl py 52 0.427033 2 Cl px
# 49 -0.421656 2 Cl py 99 -0.415124 4 Cl px
# 17 0.379769 1 C pz 48 -0.238106 2 Cl px
#
# Vector 32 Occ=0.000000D+00 E= 1.015023D-01
# MO Center= -4.3D-01, -7.1D-01, -4.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.720010 1 C py 53 -1.184049 2 Cl py
# 100 -0.843232 4 Cl py 101 0.800492 4 Cl pz
# 99 -0.666889 4 Cl px 54 -0.640285 2 Cl pz
# 70 -0.593651 3 H s 97 -0.557760 4 Cl pz
# 50 0.469663 2 Cl pz 51 0.449095 2 Cl s
#
# Vector 33 Occ=0.000000D+00 E= 1.230184D-01
# MO Center= 4.9D-01, -1.3D-01, 2.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.872917 1 C pz 99 2.036175 4 Cl px
# 54 -1.822272 2 Cl pz 15 -1.302488 1 C px
# 98 -1.169156 4 Cl s 51 1.114104 2 Cl s
# 52 -1.084570 2 Cl px 16 0.658846 1 C py
# 100 -0.527259 4 Cl py 95 -0.432135 4 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.265418D-01
# MO Center= -1.4D+00, 1.4D+00, -1.0D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 -6.998807 3 H s 14 6.600618 1 C s
# 16 3.354271 1 C py 10 -1.874277 1 C s
# 15 -1.811656 1 C px 17 -1.617913 1 C pz
# 35 -0.903792 2 Cl s 82 -0.902149 4 Cl s
# 51 0.875372 2 Cl s 98 0.872533 4 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.408311D-01
# MO Center= -1.0D-01, -1.4D-01, -1.4D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.646234 1 C s 51 -10.902981 2 Cl s
# 98 -10.873191 4 Cl s 101 3.893975 4 Cl pz
# 15 3.556675 1 C px 52 3.216647 2 Cl px
# 35 2.192803 2 Cl s 82 2.195723 4 Cl s
# 54 -2.139381 2 Cl pz 17 1.705942 1 C pz
#
# Vector 36 Occ=0.000000D+00 E= 1.675048D-01
# MO Center= -4.8D-01, 7.5D-01, -4.0D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.280582 1 C s 98 -5.006346 4 Cl s
# 51 -4.951633 2 Cl s 69 -4.684979 3 H s
# 16 3.860718 1 C py 70 -3.628340 3 H s
# 10 2.284035 1 C s 101 1.540197 4 Cl pz
# 53 -1.406578 2 Cl py 15 1.096587 1 C px
#
# Vector 37 Occ=0.000000D+00 E= 1.716409D-01
# MO Center= -5.9D-01, 5.9D-02, -2.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 12.581579 2 Cl s 98 -12.469252 4 Cl s
# 17 7.392043 1 C pz 101 3.961634 4 Cl pz
# 52 -3.933409 2 Cl px 15 -3.432418 1 C px
# 35 -2.959867 2 Cl s 82 2.950720 4 Cl s
# 16 1.747801 1 C py 99 1.476581 4 Cl px
#
# Vector 38 Occ=0.000000D+00 E= 3.338333D-01
# MO Center= 1.4D-01, 3.1D-02, 5.5D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.071696 1 C s 51 -3.295200 2 Cl s
# 98 -3.279590 4 Cl s 69 -1.851318 3 H s
# 35 1.792961 2 Cl s 82 1.782996 4 Cl s
# 101 1.604585 4 Cl pz 52 1.366230 2 Cl px
# 16 1.006839 1 C py 97 -0.878416 4 Cl pz
#
# Vector 39 Occ=0.000000D+00 E= 3.539286D-01
# MO Center= -3.9D-02, 1.2D-01, -5.1D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.897729 2 Cl s 82 -0.901130 4 Cl s
# 62 -0.660021 2 Cl dxy 112 0.649534 4 Cl dyz
# 101 -0.628585 4 Cl pz 97 0.595343 4 Cl pz
# 98 0.582755 4 Cl s 48 -0.570264 2 Cl px
# 51 -0.570389 2 Cl s 54 -0.505425 2 Cl pz
#
# Vector 40 Occ=0.000000D+00 E= 3.700113D-01
# MO Center= -1.8D-02, -1.0D-01, 2.2D-02, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -1.613086 4 Cl s 35 1.603631 2 Cl s
# 97 1.453879 4 Cl pz 101 -1.363378 4 Cl pz
# 54 -1.222674 2 Cl pz 50 0.971573 2 Cl pz
# 48 -0.952465 2 Cl px 17 0.740396 1 C pz
# 98 0.729505 4 Cl s 51 -0.697365 2 Cl s
#
# Vector 41 Occ=0.000000D+00 E= 3.833869D-01
# MO Center= -1.1D-01, -2.5D-01, -6.3D-03, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.148422 1 C s 14 -4.837518 1 C s
# 6 -3.320393 1 C s 98 1.846765 4 Cl s
# 51 1.822252 2 Cl s 27 -1.800705 1 C dyy
# 24 -1.733129 1 C dxx 97 1.732864 4 Cl pz
# 35 -1.708863 2 Cl s 82 -1.690826 4 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.099580D-01
# MO Center= 1.4D-02, -1.1D-01, -1.6D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.480795 1 C s 10 -3.959143 1 C s
# 70 -2.591287 3 H s 16 2.267302 1 C py
# 69 -1.685736 3 H s 6 1.276579 1 C s
# 97 -1.088769 4 Cl pz 48 -1.053879 2 Cl px
# 53 -0.979240 2 Cl py 17 -0.972361 1 C pz
#
# Vector 43 Occ=0.000000D+00 E= 4.144858D-01
# MO Center= 1.8D-02, -4.6D-02, 3.2D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.761647 1 C pz 97 1.510202 4 Cl pz
# 48 -1.111333 2 Cl px 50 0.903660 2 Cl pz
# 11 -0.810698 1 C px 63 -0.693381 2 Cl dxz
# 51 0.520752 2 Cl s 82 -0.452776 4 Cl s
# 12 0.429976 1 C py 35 0.429489 2 Cl s
#
# Vector 44 Occ=0.000000D+00 E= 4.167086D-01
# MO Center= 1.7D-01, -1.5D-01, 1.2D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.395779 1 C s 96 -0.982760 4 Cl py
# 49 -0.865008 2 Cl py 35 0.817168 2 Cl s
# 82 0.808101 4 Cl s 100 0.727677 4 Cl py
# 14 0.710513 1 C s 109 -0.686640 4 Cl dxy
# 6 -0.672645 1 C s 53 0.594923 2 Cl py
#
# Vector 45 Occ=0.000000D+00 E= 4.220029D-01
# MO Center= 5.2D-03, 4.3D-01, -9.4D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.273693 1 C s 51 -4.056271 2 Cl s
# 98 -4.069325 4 Cl s 70 -2.486710 3 H s
# 69 -2.376225 3 H s 16 2.109761 1 C py
# 15 1.461057 1 C px 48 0.971521 2 Cl px
# 97 0.912237 4 Cl pz 53 -0.820112 2 Cl py
#
# Vector 46 Occ=0.000000D+00 E= 4.356548D-01
# MO Center= 1.9D-01, 2.4D-02, 7.4D-03, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 1.035064 4 Cl py 98 -0.945517 4 Cl s
# 49 -0.931415 2 Cl py 50 0.851112 2 Cl pz
# 100 -0.831504 4 Cl py 17 0.808333 1 C pz
# 82 0.761353 4 Cl s 95 -0.757547 4 Cl px
# 99 0.754564 4 Cl px 53 0.739544 2 Cl py
#
# Vector 47 Occ=0.000000D+00 E= 4.366684D-01
# MO Center= 3.6D-01, -8.9D-03, 2.0D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 2.516679 2 Cl s 82 2.451706 4 Cl s
# 10 2.239049 1 C s 51 -1.592526 2 Cl s
# 98 -1.475020 4 Cl s 14 1.383805 1 C s
# 50 1.194478 2 Cl pz 95 1.195094 4 Cl px
# 6 -1.121436 1 C s 54 -0.992354 2 Cl pz
#
# Vector 48 Occ=0.000000D+00 E= 4.427157D-01
# MO Center= 2.8D-01, -6.6D-02, 1.4D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.404794 2 Cl px 95 -1.389135 4 Cl px
# 99 1.222888 4 Cl px 52 -1.057079 2 Cl px
# 13 -0.730094 1 C pz 17 0.711986 1 C pz
# 65 -0.610470 2 Cl dyz 54 -0.606153 2 Cl pz
# 92 0.531091 4 Cl px 97 -0.527021 4 Cl pz
#
# Vector 49 Occ=0.000000D+00 E= 4.474278D-01
# MO Center= -2.1D-01, 5.8D-02, -5.5D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.969901 1 C s 69 -0.960158 3 H s
# 96 -0.814992 4 Cl py 49 -0.656754 2 Cl py
# 51 0.618777 2 Cl s 98 0.593036 4 Cl s
# 11 -0.588035 1 C px 35 -0.588790 2 Cl s
# 48 -0.585341 2 Cl px 82 -0.578977 4 Cl s
#
# Vector 50 Occ=0.000000D+00 E= 4.644448D-01
# MO Center= -5.5D-01, 8.3D-02, -2.6D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.657355 1 C s 10 -3.679305 1 C s
# 70 -2.894389 3 H s 69 -2.096141 3 H s
# 6 1.787932 1 C s 35 -1.757236 2 Cl s
# 82 -1.763585 4 Cl s 16 1.380852 1 C py
# 27 1.174564 1 C dyy 12 1.058629 1 C py
#
# Vector 51 Occ=0.000000D+00 E= 4.845199D-01
# MO Center= 1.6D-01, 2.6D-01, 1.9D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.144453 2 Cl s 98 -3.118705 4 Cl s
# 82 1.660903 4 Cl s 35 -1.645529 2 Cl s
# 17 1.198535 1 C pz 96 1.048067 4 Cl py
# 13 0.991436 1 C pz 101 0.875636 4 Cl pz
# 53 0.800134 2 Cl py 49 -0.775769 2 Cl py
#
# Vector 52 Occ=0.000000D+00 E= 4.923818D-01
# MO Center= -4.3D-02, -3.3D-01, 6.4D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 4.116904 2 Cl s 98 -4.061806 4 Cl s
# 35 -2.158521 2 Cl s 82 2.161064 4 Cl s
# 17 1.606957 1 C pz 13 1.302172 1 C pz
# 52 -1.142437 2 Cl px 49 1.011911 2 Cl py
# 101 1.006209 4 Cl pz 34 0.909160 2 Cl s
#
# Vector 53 Occ=0.000000D+00 E= 5.158428D-01
# MO Center= -1.0D+00, -1.3D-01, -4.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.680869 1 C s 10 -3.670867 1 C s
# 51 -3.644948 2 Cl s 98 -3.660512 4 Cl s
# 82 2.774462 4 Cl s 35 2.749524 2 Cl s
# 70 -1.764270 3 H s 11 1.465917 1 C px
# 6 1.281982 1 C s 52 1.177796 2 Cl px
#
# Vector 54 Occ=0.000000D+00 E= 5.223346D-01
# MO Center= -9.8D-01, 9.3D-01, -6.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.981492 1 C s 69 -4.690604 3 H s
# 6 -2.360495 1 C s 35 -2.334742 2 Cl s
# 82 -2.342917 4 Cl s 12 2.014270 1 C py
# 24 -1.324826 1 C dxx 29 -1.321588 1 C dzz
# 70 1.058079 3 H s 27 -0.872260 1 C dyy
#
# Vector 55 Occ=0.000000D+00 E= 5.867999D-01
# MO Center= -4.3D-01, 2.4D-02, -1.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.483542 1 C s 82 7.883185 4 Cl s
# 35 7.622259 2 Cl s 98 -6.394346 4 Cl s
# 51 -6.201486 2 Cl s 10 -4.293472 1 C s
# 81 -2.743798 4 Cl s 34 -2.647687 2 Cl s
# 15 2.315090 1 C px 101 1.984013 4 Cl pz
#
# Vector 56 Occ=0.000000D+00 E= 5.942233D-01
# MO Center= -2.1D-02, -1.4D-02, -3.3D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.778666 2 Cl s 82 -7.449496 4 Cl s
# 51 -5.954218 2 Cl s 98 5.686201 4 Cl s
# 17 -2.892366 1 C pz 34 -2.818952 2 Cl s
# 81 2.704819 4 Cl s 101 -1.839043 4 Cl pz
# 61 -1.744459 2 Cl dxx 52 1.599573 2 Cl px
#
# Vector 57 Occ=0.000000D+00 E= 6.655629D-01
# MO Center= -3.1D-01, 1.3D-01, -1.8D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.388634 2 Cl s 82 -4.340814 4 Cl s
# 51 -3.487738 2 Cl s 98 3.448817 4 Cl s
# 17 -2.456897 1 C pz 13 2.164213 1 C pz
# 52 1.421241 2 Cl px 34 -1.413627 2 Cl s
# 81 1.398806 4 Cl s 95 1.268502 4 Cl px
#
# Vector 58 Occ=0.000000D+00 E= 7.122898D-01
# MO Center= -2.5D-01, 2.8D-01, -1.8D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.502344 1 C s 14 -2.839707 1 C s
# 12 1.940365 1 C py 6 -1.654922 1 C s
# 68 -1.464286 3 H s 70 1.318216 3 H s
# 16 -1.260843 1 C py 27 -0.831726 1 C dyy
# 112 0.810346 4 Cl dyz 24 -0.766875 1 C dxx
#
# Vector 59 Occ=0.000000D+00 E= 7.737668D-01
# MO Center= -2.2D-01, 6.7D-02, -1.0D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.740169 1 C s 82 2.542988 4 Cl s
# 35 2.426840 2 Cl s 68 1.510750 3 H s
# 12 -1.387574 1 C py 98 -1.390507 4 Cl s
# 51 -1.344575 2 Cl s 81 -1.084287 4 Cl s
# 10 -1.037772 1 C s 34 -1.039671 2 Cl s
#
# Vector 60 Occ=0.000000D+00 E= 8.171548D-01
# MO Center= -5.6D-02, 4.8D-03, -3.9D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.417354 2 Cl s 82 -6.409413 4 Cl s
# 51 -2.631461 2 Cl s 98 2.623892 4 Cl s
# 34 -2.518814 2 Cl s 81 2.511834 4 Cl s
# 64 -1.725786 2 Cl dyy 111 1.687366 4 Cl dyy
# 97 1.631311 4 Cl pz 108 1.472576 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.288527D-01
# MO Center= -7.0D-01, 2.0D-01, -3.8D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.376019 1 C pz 76 -0.749834 3 H pz
# 28 -0.681107 1 C dyz 11 -0.640452 1 C px
# 62 0.624687 2 Cl dxy 49 -0.492160 2 Cl py
# 35 -0.461814 2 Cl s 112 -0.452751 4 Cl dyz
# 95 0.444074 4 Cl px 82 0.440893 4 Cl s
#
# Vector 62 Occ=0.000000D+00 E= 9.019090D-01
# MO Center= -3.9D-01, 3.1D-01, -2.6D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.709740 1 C s 35 -6.881324 2 Cl s
# 82 -6.844173 4 Cl s 14 -4.457438 1 C s
# 11 2.470313 1 C px 6 -2.414680 1 C s
# 34 2.245336 2 Cl s 81 2.234288 4 Cl s
# 51 2.208911 2 Cl s 98 2.198911 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 1.012549D+00
# MO Center= -5.6D-01, 2.7D-01, -3.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.921443 1 C s 10 -2.511502 1 C s
# 25 1.948463 1 C dxy 68 1.904444 3 H s
# 11 1.139955 1 C px 35 1.080593 2 Cl s
# 82 1.072165 4 Cl s 70 -0.996093 3 H s
# 28 0.963538 1 C dyz 69 -0.846370 3 H s
#
# Vector 64 Occ=0.000000D+00 E= 1.138673D+00
# MO Center= -5.5D-01, 7.3D-02, -2.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.782880 1 C s 35 -4.269230 2 Cl s
# 82 -4.287716 4 Cl s 14 -3.490725 1 C s
# 27 -3.147194 1 C dyy 6 -2.214753 1 C s
# 11 2.120305 1 C px 51 1.923467 2 Cl s
# 98 1.929014 4 Cl s 68 1.849156 3 H s
#
# Vector 65 Occ=0.000000D+00 E= 1.153273D+00
# MO Center= -5.6D-01, 1.0D-01, -2.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.703444 1 C s 26 -2.221252 1 C dxz
# 35 -2.087647 2 Cl s 82 -2.061126 4 Cl s
# 24 -1.649220 1 C dxx 69 -1.522476 3 H s
# 6 -1.445355 1 C s 14 1.355796 1 C s
# 68 1.313425 3 H s 27 -1.222900 1 C dyy
#
# Vector 66 Occ=0.000000D+00 E= 1.220374D+00
# MO Center= -6.3D-01, 7.2D-02, -3.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.700026 2 Cl s 13 3.660458 1 C pz
# 82 -3.673510 4 Cl s 26 2.459180 1 C dxz
# 11 -1.707337 1 C px 29 1.613423 1 C dzz
# 24 -1.489289 1 C dxx 97 1.448988 4 Cl pz
# 48 -1.351623 2 Cl px 94 1.222710 4 Cl pz
#
# Vector 67 Occ=0.000000D+00 E= 1.229589D+00
# MO Center= -7.9D-01, 3.6D-01, -4.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 2.298996 1 C dyz 35 2.156124 2 Cl s
# 82 -2.166033 4 Cl s 13 2.084851 1 C pz
# 76 -1.471071 3 H pz 25 -1.129881 1 C dxy
# 11 -0.959399 1 C px 98 0.813696 4 Cl s
# 51 -0.792719 2 Cl s 112 0.789603 4 Cl dyz
#
# Vector 68 Occ=0.000000D+00 E= 1.363329D+00
# MO Center= -7.9D-01, 3.3D-02, -3.7D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.582881 1 C s 68 4.431515 3 H s
# 6 -4.187500 1 C s 14 -3.909978 1 C s
# 27 -3.698662 1 C dyy 29 -3.114892 1 C dzz
# 24 -2.931066 1 C dxx 75 -2.345536 3 H py
# 69 2.177950 3 H s 25 1.878159 1 C dxy
#
# Vector 69 Occ=0.000000D+00 E= 1.445114D+00
# MO Center= -1.1D+00, 5.9D-01, -6.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.865892 1 C s 29 -3.065513 1 C dzz
# 24 -2.695564 1 C dxx 69 -2.628699 3 H s
# 68 -2.238920 3 H s 14 -1.772132 1 C s
# 27 -1.721860 1 C dyy 12 1.597801 1 C py
# 70 1.494960 3 H s 6 -1.362298 1 C s
#
# Vector 70 Occ=0.000000D+00 E= 1.730807D+00
# MO Center= 1.5D-01, -3.8D-02, 1.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -11.487485 4 Cl s 35 11.355458 2 Cl s
# 98 4.773074 4 Cl s 51 -4.739537 2 Cl s
# 111 3.597718 4 Cl dyy 113 3.594362 4 Cl dzz
# 61 -3.563016 2 Cl dxx 64 -3.561295 2 Cl dyy
# 108 3.575323 4 Cl dxx 66 -3.511646 2 Cl dzz
#
# Vector 71 Occ=0.000000D+00 E= 1.743969D+00
# MO Center= 1.4D-01, -4.9D-02, 5.2D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.202058 2 Cl s 82 11.022268 4 Cl s
# 14 6.915414 1 C s 10 -5.191482 1 C s
# 51 -4.361747 2 Cl s 98 -4.273059 4 Cl s
# 61 -3.576162 2 Cl dxx 113 -3.578210 4 Cl dzz
# 66 -3.536696 2 Cl dzz 64 -3.458708 2 Cl dyy
#
# Vector 72 Occ=0.000000D+00 E= 2.214236D+00
# MO Center= 5.6D-02, -3.8D-02, 1.5D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.598039 1 C s 46 1.366594 2 Cl py
# 93 1.299535 4 Cl py 43 -1.276614 2 Cl py
# 90 -1.211258 4 Cl py 10 -1.085758 1 C s
# 49 -0.755471 2 Cl py 96 -0.745769 4 Cl py
# 70 -0.590845 3 H s 37 0.502881 2 Cl py
#
# Vector 73 Occ=0.000000D+00 E= 2.220980D+00
# MO Center= 1.3D-01, -3.0D-02, 7.4D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.446959 4 Cl px 89 1.350355 4 Cl px
# 47 1.186343 2 Cl pz 44 -1.070891 2 Cl pz
# 95 0.977156 4 Cl px 45 0.762331 2 Cl px
# 42 -0.755474 2 Cl px 50 -0.727601 2 Cl pz
# 99 -0.631302 4 Cl px 48 -0.612556 2 Cl px
#
# Vector 74 Occ=0.000000D+00 E= 2.258087D+00
# MO Center= 2.4D-01, -1.1D-03, 1.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.441899 4 Cl py 90 -1.291136 4 Cl py
# 46 -1.183117 2 Cl py 43 1.077698 2 Cl py
# 96 -0.842570 4 Cl py 47 0.761148 2 Cl pz
# 49 0.709415 2 Cl py 44 -0.655495 2 Cl pz
# 84 0.500929 4 Cl py 103 -0.455568 4 Cl dxy
#
# Vector 75 Occ=0.000000D+00 E= 2.269776D+00
# MO Center= 1.6D-01, 4.3D-04, 7.7D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.290982 4 Cl px 89 -1.172613 4 Cl px
# 47 1.078587 2 Cl pz 44 -1.011252 2 Cl pz
# 45 0.806077 2 Cl px 95 -0.717545 4 Cl px
# 42 -0.693828 2 Cl px 50 -0.616470 2 Cl pz
# 14 -0.570979 1 C s 104 -0.477329 4 Cl dxz
#
# Vector 76 Occ=0.000000D+00 E= 2.313554D+00
# MO Center= 1.0D-01, -6.3D-02, 7.3D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.343396 4 Cl pz 45 -1.113483 2 Cl px
# 91 -1.085716 4 Cl pz 42 0.901828 2 Cl px
# 13 0.804267 1 C pz 46 0.698332 2 Cl py
# 97 -0.620609 4 Cl pz 43 -0.587029 2 Cl py
# 48 0.461689 2 Cl px 57 -0.455328 2 Cl dxz
#
# Vector 77 Occ=0.000000D+00 E= 2.324273D+00
# MO Center= 1.7D-01, -5.0D-02, 7.8D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.192417 1 C s 45 0.684322 2 Cl px
# 105 0.678197 4 Cl dyy 58 0.625398 2 Cl dyy
# 98 -0.626639 4 Cl s 51 -0.616981 2 Cl s
# 42 -0.576205 2 Cl px 59 -0.500867 2 Cl dyz
# 111 -0.488464 4 Cl dyy 94 0.465094 4 Cl pz
#
# Vector 78 Occ=0.000000D+00 E= 2.333758D+00
# MO Center= 1.6D-01, -5.1D-02, 5.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.778560 1 C s 68 1.115414 3 H s
# 103 1.110394 4 Cl dxy 59 0.869752 2 Cl dyz
# 56 0.782306 2 Cl dxy 109 -0.738244 4 Cl dxy
# 69 -0.690103 3 H s 65 -0.577234 2 Cl dyz
# 70 -0.534683 3 H s 16 0.516341 1 C py
#
# Vector 79 Occ=0.000000D+00 E= 2.345674D+00
# MO Center= 5.2D-02, -5.1D-03, 6.0D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.125271 2 Cl dyz 103 -1.060032 4 Cl dxy
# 65 -0.724709 2 Cl dyz 109 0.704656 4 Cl dxy
# 46 0.506777 2 Cl py 43 -0.433267 2 Cl py
# 93 -0.422361 4 Cl py 56 0.419268 2 Cl dxy
# 105 0.373445 4 Cl dyy 90 0.369551 4 Cl py
#
# Vector 80 Occ=0.000000D+00 E= 2.353740D+00
# MO Center= 9.8D-02, -5.9D-02, 6.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 -0.698330 2 Cl dxz 51 0.638452 2 Cl s
# 98 -0.633991 4 Cl s 58 0.594965 2 Cl dyy
# 94 -0.591598 4 Cl pz 63 0.568708 2 Cl dxz
# 103 -0.558673 4 Cl dxy 102 0.548842 4 Cl dxx
# 17 0.527961 1 C pz 105 -0.505281 4 Cl dyy
#
# Vector 81 Occ=0.000000D+00 E= 2.392464D+00
# MO Center= 2.4D-02, 8.1D-02, -1.1D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.463619 1 C s 35 -1.223954 2 Cl s
# 82 -1.207625 4 Cl s 94 -1.071354 4 Cl pz
# 45 -0.888210 2 Cl px 14 -0.878159 1 C s
# 57 -0.856026 2 Cl dxz 91 0.847631 4 Cl pz
# 68 -0.760503 3 H s 42 0.696059 2 Cl px
#
# Vector 82 Occ=0.000000D+00 E= 2.439819D+00
# MO Center= 1.1D-01, -3.4D-02, 6.4D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.179820 4 Cl dyz 56 -1.057041 2 Cl dxy
# 112 -1.045370 4 Cl dyz 62 0.925687 2 Cl dxy
# 28 -0.707427 1 C dyz 59 0.523325 2 Cl dyz
# 65 -0.444877 2 Cl dyz 103 0.411894 4 Cl dxy
# 104 0.397199 4 Cl dxz 109 -0.353666 4 Cl dxy
#
# Vector 83 Occ=0.000000D+00 E= 2.491460D+00
# MO Center= 7.0D-02, -9.6D-03, 3.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.220888 1 C s 110 0.976733 4 Cl dxz
# 104 -0.961377 4 Cl dxz 106 -0.851209 4 Cl dyz
# 112 0.763943 4 Cl dyz 59 0.718015 2 Cl dyz
# 14 0.652353 1 C s 61 0.649450 2 Cl dxx
# 65 -0.642269 2 Cl dyz 29 -0.582628 1 C dzz
#
# Vector 84 Occ=0.000000D+00 E= 2.513826D+00
# MO Center= -2.6D-03, -1.3D-03, 7.3D-03, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.591841 1 C s 68 1.169941 3 H s
# 35 -0.892953 2 Cl s 82 -0.872589 4 Cl s
# 106 -0.840193 4 Cl dyz 56 -0.802236 2 Cl dxy
# 69 -0.778642 3 H s 112 0.775863 4 Cl dyz
# 66 0.758946 2 Cl dzz 110 -0.756752 4 Cl dxz
#
# Vector 85 Occ=0.000000D+00 E= 2.525889D+00
# MO Center= 9.4D-02, -1.5D-02, 3.7D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.124341 4 Cl dxz 110 -0.949147 4 Cl dxz
# 13 0.765771 1 C pz 60 0.685073 2 Cl dzz
# 50 -0.552566 2 Cl pz 57 -0.553744 2 Cl dxz
# 61 0.553767 2 Cl dxx 106 -0.525510 4 Cl dyz
# 63 0.521178 2 Cl dxz 112 0.499325 4 Cl dyz
#
# Vector 86 Occ=0.000000D+00 E= 2.633980D+00
# MO Center= -8.0D-01, 4.6D-01, -4.8D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.657819 3 H s 14 2.909929 1 C s
# 10 -2.009396 1 C s 12 -1.680177 1 C py
# 67 -1.358052 3 H s 70 -1.256011 3 H s
# 16 1.185577 1 C py 75 -0.839838 3 H py
# 7 0.724637 1 C px 69 -0.641208 3 H s
#
# Vector 87 Occ=0.000000D+00 E= 2.649791D+00
# MO Center= -5.1D-02, -1.7D-02, 4.4D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -4.641872 4 Cl s 35 4.450237 2 Cl s
# 13 1.993845 1 C pz 111 1.369885 4 Cl dyy
# 108 1.260897 4 Cl dxx 64 -1.236944 2 Cl dyy
# 81 1.151753 4 Cl s 34 -1.099331 2 Cl s
# 97 1.038478 4 Cl pz 63 -0.995880 2 Cl dxz
#
# Vector 88 Occ=0.000000D+00 E= 2.675296D+00
# MO Center= -2.6D-01, 1.1D-01, -2.0D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.196936 1 C s 35 -3.485365 2 Cl s
# 82 -3.230189 4 Cl s 11 1.442506 1 C px
# 14 -1.127763 1 C s 27 -0.963862 1 C dyy
# 34 0.930894 2 Cl s 6 -0.926043 1 C s
# 68 0.925820 3 H s 108 0.926464 4 Cl dxx
#
# Vector 89 Occ=0.000000D+00 E= 2.955475D+00
# MO Center= -5.0D-01, 1.5D-01, -2.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.575251 1 C s 68 -2.534337 3 H s
# 35 -2.456393 2 Cl s 82 -2.427627 4 Cl s
# 94 1.744976 4 Cl pz 29 1.465388 1 C dzz
# 45 1.371957 2 Cl px 8 1.353626 1 C py
# 6 1.117924 1 C s 14 -1.049897 1 C s
#
# Vector 90 Occ=0.000000D+00 E= 3.138038D+00
# MO Center= -7.7D-01, 2.5D-01, -4.2D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.781290 3 H s 10 -2.097997 1 C s
# 25 1.546417 1 C dxy 14 1.331793 1 C s
# 19 -1.289806 1 C dxy 35 1.127566 2 Cl s
# 28 1.055789 1 C dyz 82 0.991922 4 Cl s
# 8 -0.763883 1 C py 7 0.700035 1 C px
#
# Vector 91 Occ=0.000000D+00 E= 3.143208D+00
# MO Center= -6.5D-01, 1.3D-01, -3.3D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.592223 1 C pz 94 1.445116 4 Cl pz
# 45 -1.264737 2 Cl px 26 1.242976 1 C dxz
# 13 1.159043 1 C pz 82 -1.014870 4 Cl s
# 5 -0.947494 1 C pz 29 0.899474 1 C dzz
# 35 0.863645 2 Cl s 63 -0.832726 2 Cl dxz
#
# Vector 92 Occ=0.000000D+00 E= 3.305492D+00
# MO Center= -7.4D-01, 2.3D-01, -4.0D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 26 1.121247 1 C dxz 7 -0.855466 1 C px
# 20 -0.855086 1 C dxz 18 -0.683980 1 C dxx
# 21 0.627192 1 C dyy 14 0.578565 1 C s
# 61 0.576326 2 Cl dxx 110 0.558098 4 Cl dxz
# 68 0.527669 3 H s 45 -0.504561 2 Cl px
#
# Vector 93 Occ=0.000000D+00 E= 3.330639D+00
# MO Center= -7.1D-01, 1.4D-01, -3.6D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.358804 1 C dyz 28 -1.332112 1 C dyz
# 26 -1.178532 1 C dxz 13 -1.143513 1 C pz
# 82 1.146796 4 Cl s 35 -1.139009 2 Cl s
# 9 -0.917093 1 C pz 94 -0.913948 4 Cl pz
# 20 0.762403 1 C dxz 45 0.752443 2 Cl px
#
# Vector 94 Occ=0.000000D+00 E= 3.381336D+00
# MO Center= -7.0D-01, 5.2D-02, -3.4D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.431917 3 H s 10 2.945616 1 C s
# 6 -2.747196 1 C s 27 -2.617607 1 C dyy
# 8 -2.271768 1 C py 35 -1.753151 2 Cl s
# 82 -1.744500 4 Cl s 75 -1.520117 3 H py
# 28 1.442423 1 C dyz 11 1.318680 1 C px
#
# Vector 95 Occ=0.000000D+00 E= 3.437139D+00
# MO Center= -6.2D-01, 1.5D-01, -3.3D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.105043 3 H s 7 1.052448 1 C px
# 20 -1.010759 1 C dxz 94 0.995454 4 Cl pz
# 113 -0.976023 4 Cl dzz 69 0.948049 3 H s
# 8 -0.924966 1 C py 14 -0.879881 1 C s
# 63 0.786164 2 Cl dxz 11 0.752940 1 C px
#
# Vector 96 Occ=0.000000D+00 E= 3.469675D+00
# MO Center= -5.9D-01, 6.6D-02, -2.9D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.816166 2 Cl s 82 -1.802720 4 Cl s
# 20 -1.104777 1 C dxz 113 0.963583 4 Cl dzz
# 61 -0.848985 2 Cl dxx 51 -0.799318 2 Cl s
# 9 -0.788910 1 C pz 98 0.786748 4 Cl s
# 23 -0.777096 1 C dzz 34 0.703655 2 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 3.923870D+00
# MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.172135 1 C s 10 1.011868 1 C s
# 71 0.970090 3 H px 74 -0.837833 3 H px
# 72 0.640000 3 H py 51 -0.505294 2 Cl s
# 75 -0.506387 3 H py 98 -0.501451 4 Cl s
# 34 0.492199 2 Cl s 81 0.486308 4 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 3.965699D+00
# MO Center= -1.1D+00, 8.1D-01, -7.2D-01, r^2= 7.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.066298 3 H pz 76 -1.003315 3 H pz
# 13 0.970678 1 C pz 28 0.744744 1 C dyz
# 34 -0.656086 2 Cl s 22 -0.646628 1 C dyz
# 81 0.647992 4 Cl s 71 -0.491225 3 H px
# 74 0.462171 3 H px 11 -0.449770 1 C px
#
# Vector 99 Occ=0.000000D+00 E= 4.445456D+00
# MO Center= 8.2D-02, 8.9D-03, 3.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.575235 2 Cl s 82 7.561291 4 Cl s
# 34 4.809839 2 Cl s 81 4.809704 4 Cl s
# 14 3.638193 1 C s 113 -3.062333 4 Cl dzz
# 61 -3.021194 2 Cl dxx 66 -3.020992 2 Cl dzz
# 108 -2.963962 4 Cl dxx 64 -2.947008 2 Cl dyy
#
# Vector 100 Occ=0.000000D+00 E= 4.525420D+00
# MO Center= 1.2D-01, -2.3D-02, 6.4D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.089759 2 Cl s 82 -8.101277 4 Cl s
# 34 4.727167 2 Cl s 81 -4.744504 4 Cl s
# 111 3.109231 4 Cl dyy 64 -3.091817 2 Cl dyy
# 108 3.094417 4 Cl dxx 66 -3.038858 2 Cl dzz
# 61 -2.974610 2 Cl dxx 113 2.922207 4 Cl dzz
#
# Vector 101 Occ=0.000000D+00 E= 4.729566D+00
# MO Center= -9.7D-01, 6.3D-01, -6.0D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.705455 1 C s 35 -1.645729 2 Cl s
# 82 -1.574123 4 Cl s 69 -1.264632 3 H s
# 34 -1.113627 2 Cl s 81 -1.077704 4 Cl s
# 72 -0.991911 3 H py 19 0.875417 1 C dxy
# 22 0.777099 1 C dyz 64 0.651465 2 Cl dyy
#
# Vector 102 Occ=0.000000D+00 E= 8.619139D+00
# MO Center= -7.2D-01, 8.3D-02, -3.5D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.634032 1 C s 10 6.531252 1 C s
# 18 -3.187335 1 C dxx 21 -3.183478 1 C dyy
# 23 -3.192251 1 C dzz 24 -2.471290 1 C dxx
# 29 -2.467752 1 C dzz 27 -2.447866 1 C dyy
# 2 -1.817683 1 C s 14 -1.704058 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.426753D+01
# MO Center= 1.4D-01, -3.5D-02, 6.7D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.482645 2 Cl s 81 3.467857 4 Cl s
# 35 3.339565 2 Cl s 82 3.318716 4 Cl s
# 32 -2.225939 2 Cl s 79 -2.215857 4 Cl s
# 55 -1.832241 2 Cl dxx 58 -1.830656 2 Cl dyy
# 60 -1.830728 2 Cl dzz 102 -1.821058 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.430804D+01
# MO Center= 1.4D-01, -3.2D-02, 7.9D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.524227 2 Cl s 82 -3.534972 4 Cl s
# 34 3.458746 2 Cl s 81 -3.475032 4 Cl s
# 32 -2.217383 2 Cl s 79 2.227432 4 Cl s
# 107 1.857794 4 Cl dzz 55 -1.847435 2 Cl dxx
# 58 -1.841256 2 Cl dyy 60 -1.843433 2 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.579113D+01
# MO Center= 1.4D-01, -3.2D-02, 8.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.326042 2 Cl py 37 2.303497 2 Cl py
# 87 2.276511 4 Cl py 84 2.254445 4 Cl py
# 43 -1.635948 2 Cl py 90 -1.601250 4 Cl py
# 46 0.849959 2 Cl py 93 0.832921 4 Cl py
# 86 0.817002 4 Cl px 83 0.809115 4 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.579569D+01
# MO Center= 1.4D-01, -3.6D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.382451 4 Cl px 83 2.359373 4 Cl px
# 41 -1.839670 2 Cl pz 38 -1.821736 2 Cl pz
# 89 -1.675817 4 Cl px 39 -1.360975 2 Cl px
# 36 -1.347930 2 Cl px 44 1.293055 2 Cl pz
# 42 0.958436 2 Cl px 92 0.876328 4 Cl px
#
# Vector 107 Occ=0.000000D+00 E= 2.587629D+01
# MO Center= 1.4D-01, -3.3D-02, 6.8D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.416219 4 Cl py 84 2.394760 4 Cl py
# 40 -2.147732 2 Cl py 37 -2.128656 2 Cl py
# 90 -1.712210 4 Cl py 43 1.521655 2 Cl py
# 41 1.140722 2 Cl pz 38 1.130572 2 Cl pz
# 93 0.919028 4 Cl py 46 -0.813015 2 Cl py
#
# Vector 108 Occ=0.000000D+00 E= 2.596792D+01
# MO Center= 1.4D-01, -3.6D-02, 7.5D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.305468 4 Cl px 83 2.286941 4 Cl px
# 41 1.936638 2 Cl pz 38 1.921072 2 Cl pz
# 89 -1.644997 4 Cl px 39 1.446731 2 Cl px
# 36 1.435120 2 Cl px 44 -1.381553 2 Cl pz
# 42 -1.032643 2 Cl px 92 0.896784 4 Cl px
#
# Vector 109 Occ=0.000000D+00 E= 2.668420D+01
# MO Center= 1.2D-01, -3.1D-02, 7.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.472889 4 Cl pz 88 2.475224 4 Cl pz
# 36 -2.046527 2 Cl px 39 -2.048339 2 Cl px
# 91 -1.886690 4 Cl pz 42 1.562288 2 Cl px
# 94 1.313204 4 Cl pz 38 1.132476 2 Cl pz
# 41 1.133544 2 Cl pz 45 -1.087528 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.718053D+01
# MO Center= 1.3D-01, -3.4D-02, 5.4D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.493513 4 Cl pz 88 2.485871 4 Cl pz
# 91 -1.949860 4 Cl pz 36 1.918063 2 Cl px
# 39 1.912075 2 Cl px 38 -1.548513 2 Cl pz
# 41 -1.543873 2 Cl pz 42 -1.501826 2 Cl px
# 94 1.422911 4 Cl pz 44 1.208798 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.408242D+01
# MO Center= -7.4D-01, 9.1D-02, -3.6D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.801005 1 C s 6 5.381468 1 C s
# 2 -4.399248 1 C s 29 -2.801071 1 C dzz
# 24 -2.775829 1 C dxx 18 -2.658882 1 C dxx
# 23 -2.662495 1 C dzz 21 -2.640529 1 C dyy
# 27 -2.633862 1 C dyy 1 2.512682 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210478D+02
# MO Center= 1.5D-01, -3.6D-02, 6.4D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.403925 2 Cl s 78 1.394278 4 Cl s
# 32 -1.251762 2 Cl s 79 -1.243142 4 Cl s
# 30 -1.103475 2 Cl s 77 -1.095895 4 Cl s
# 34 0.781275 2 Cl s 81 0.776164 4 Cl s
# 35 0.758265 2 Cl s 82 0.751715 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210798D+02
# MO Center= 1.4D-01, -3.1D-02, 8.2D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 -1.404177 4 Cl s 31 1.394537 2 Cl s
# 79 1.253145 4 Cl s 32 -1.244560 2 Cl s
# 77 1.103527 4 Cl s 30 -1.095949 2 Cl s
# 82 -0.794120 4 Cl s 35 0.789897 2 Cl s
# 81 -0.777920 4 Cl s 34 0.772409 2 Cl s
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015836D+02
# MO Center= 7.4D-01, -3.4D-01, -1.2D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653935 2 Cl s 30 0.411636 2 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015831D+02
# MO Center= -4.6D-01, 2.8D-01, 1.4D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653935 4 Cl s 77 0.411636 4 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.029886D+01
# MO Center= -7.1D-01, 8.4D-02, -3.5D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565394 1 C s 2 0.454324 1 C s
# 10 0.052172 1 C s 6 0.027353 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.496908D+00
# MO Center= 7.4D-01, -3.4D-01, -1.2D+00, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.612387 2 Cl s 32 0.500757 2 Cl s
# 31 -0.327285 2 Cl s 30 -0.121775 2 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.496365D+00
# MO Center= -4.6D-01, 2.8D-01, 1.4D+00, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.612387 4 Cl s 79 0.500760 4 Cl s
# 78 -0.327285 4 Cl s 77 -0.121775 4 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.261397D+00
# MO Center= 7.5D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.005047 2 Cl px 38 -0.639301 2 Cl pz
# 37 -0.320385 2 Cl py 39 0.271775 2 Cl px
# 41 -0.172873 2 Cl pz 40 -0.086631 2 Cl py
# 42 0.043209 2 Cl px 44 -0.027453 2 Cl pz
#
# Vector 7 Occ=1.000000D+00 E=-7.260860D+00
# MO Center= -4.6D-01, 2.8D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.218740 4 Cl pz 88 0.329558 4 Cl pz
# 83 0.146600 4 Cl px 84 0.121071 4 Cl py
# 91 0.052347 4 Cl pz 86 0.039644 4 Cl px
# 87 0.032743 4 Cl py
#
# Vector 8 Occ=1.000000D+00 E=-7.251442D+00
# MO Center= 7.4D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.985483 2 Cl pz 36 0.703090 2 Cl px
# 41 0.266396 2 Cl pz 37 0.239288 2 Cl py
# 39 0.190062 2 Cl px 40 0.064688 2 Cl py
# 44 0.041541 2 Cl pz 42 0.029714 2 Cl px
#
# Vector 9 Occ=1.000000D+00 E=-7.251183D+00
# MO Center= 7.4D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.167368 2 Cl py 38 -0.377605 2 Cl pz
# 40 0.315567 2 Cl py 36 0.131870 2 Cl px
# 41 -0.102074 2 Cl pz 43 0.049302 2 Cl py
# 39 0.035652 2 Cl px
#
# Vector 10 Occ=1.000000D+00 E=-7.250901D+00
# MO Center= -4.6D-01, 2.8D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.225207 4 Cl px 86 0.331200 4 Cl px
# 85 -0.144881 4 Cl pz 89 0.051705 4 Cl px
# 88 -0.039164 4 Cl pz 84 -0.025506 4 Cl py
#
# Vector 11 Occ=1.000000D+00 E=-7.250648D+00
# MO Center= -4.6D-01, 2.8D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 1.227761 4 Cl py 87 0.331892 4 Cl py
# 85 -0.123337 4 Cl pz 90 0.051861 4 Cl py
# 88 -0.033339 4 Cl pz
#
# Vector 12 Occ=1.000000D+00 E=-9.112967D-01
# MO Center= -8.6D-02, 2.5D-02, -6.8D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.428820 2 Cl s 81 0.420224 4 Cl s
# 6 0.257002 1 C s 33 -0.239178 2 Cl s
# 80 -0.234394 4 Cl s 35 0.155279 2 Cl s
# 82 0.151987 4 Cl s 32 -0.132280 2 Cl s
# 79 -0.129674 4 Cl s 2 -0.091702 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.452956D-01
# MO Center= 2.1D-02, -8.4D-03, 3.5D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 81 -0.513574 4 Cl s 34 0.505908 2 Cl s
# 80 0.284605 4 Cl s 33 -0.280307 2 Cl s
# 82 -0.196180 4 Cl s 35 0.193174 2 Cl s
# 79 0.157201 4 Cl s 32 -0.154798 2 Cl s
# 9 -0.084073 1 C pz 78 -0.076840 4 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.348009D-01
# MO Center= -4.1D-01, 2.5D-01, -2.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.415063 1 C s 34 -0.273369 2 Cl s
# 81 -0.272256 4 Cl s 35 -0.167784 2 Cl s
# 82 -0.167231 4 Cl s 68 0.155342 3 H s
# 33 0.153997 2 Cl s 80 0.153422 4 Cl s
# 10 0.134856 1 C s 2 -0.133172 1 C s
#
# Vector 15 Occ=1.000000D+00 E=-4.824840D-01
# MO Center= -3.7D-01, 1.9D-01, -2.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.219335 2 Cl pz 94 -0.202810 4 Cl pz
# 68 -0.188687 3 H s 7 0.171694 1 C px
# 8 -0.148877 1 C py 38 -0.141837 2 Cl pz
# 85 0.131848 4 Cl pz 67 -0.128997 3 H s
# 45 -0.125867 2 Cl px 93 -0.121326 4 Cl py
#
# Vector 16 Occ=1.000000D+00 E=-4.590646D-01
# MO Center= -1.1D-02, -1.1D-02, 1.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.311526 4 Cl pz 45 0.302881 2 Cl px
# 9 0.215686 1 C pz 85 0.202366 4 Cl pz
# 36 -0.194940 2 Cl px 91 -0.149962 4 Cl pz
# 82 -0.145042 4 Cl s 42 0.143712 2 Cl px
# 35 0.142265 2 Cl s 5 0.135316 1 C pz
#
# Vector 17 Occ=1.000000D+00 E=-3.885267D-01
# MO Center= -3.8D-02, -3.1D-02, -2.8D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.285017 2 Cl py 92 0.249918 4 Cl px
# 93 0.231832 4 Cl py 37 -0.176032 2 Cl py
# 49 0.157781 2 Cl py 45 0.156233 2 Cl px
# 83 -0.156578 4 Cl px 84 -0.143420 4 Cl py
# 95 0.139829 4 Cl px 47 0.136547 2 Cl pz
#
# Vector 18 Occ=1.000000D+00 E=-3.414687D-01
# MO Center= 6.0D-02, -8.9D-03, -5.1D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.270610 4 Cl px 46 -0.234925 2 Cl py
# 47 0.227483 2 Cl pz 93 -0.228497 4 Cl py
# 45 0.222005 2 Cl px 95 0.172814 4 Cl px
# 83 -0.168095 4 Cl px 50 0.154453 2 Cl pz
# 96 -0.147308 4 Cl py 49 -0.145629 2 Cl py
#
# Vector 19 Occ=1.000000D+00 E=-3.386731D-01
# MO Center= 8.7D-02, -4.1D-04, 1.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.416650 4 Cl py 46 -0.373951 2 Cl py
# 96 0.266254 4 Cl py 84 -0.257486 4 Cl py
# 49 -0.240498 2 Cl py 37 0.231492 2 Cl py
# 90 0.194756 4 Cl py 43 -0.175275 2 Cl py
# 47 0.106887 2 Cl pz 45 -0.080919 2 Cl px
#
# Vector 20 Occ=1.000000D+00 E=-3.275380D-01
# MO Center= 8.4D-02, -2.7D-02, 6.6D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -0.394525 4 Cl px 47 0.383839 2 Cl pz
# 95 -0.264085 4 Cl px 50 0.250997 2 Cl pz
# 83 0.240744 4 Cl px 38 -0.236854 2 Cl pz
# 89 -0.182381 4 Cl px 44 0.180356 2 Cl pz
# 94 0.148044 4 Cl pz 45 0.143737 2 Cl px
#
# Vector 21 Occ=0.000000D+00 E=-1.196809D-01
# MO Center= -5.9D-01, -9.4D-02, -2.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 -0.341824 1 C py 10 0.330261 1 C s
# 8 -0.260843 1 C py 11 -0.231654 1 C px
# 16 -0.196592 1 C py 93 0.187075 4 Cl py
# 4 -0.184772 1 C py 6 0.177488 1 C s
# 96 0.175281 4 Cl py 7 -0.168774 1 C px
#
# Vector 22 Occ=0.000000D+00 E=-2.203243D-02
# MO Center= -5.0D-01, 3.0D-01, -2.9D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.642572 1 C s 98 -1.428983 4 Cl s
# 51 -1.416506 2 Cl s 70 -1.255835 3 H s
# 10 1.135979 1 C s 101 0.608257 4 Cl pz
# 15 0.558141 1 C px 52 0.424731 2 Cl px
# 97 0.376242 4 Cl pz 54 -0.370247 2 Cl pz
#
# Vector 23 Occ=0.000000D+00 E= 1.265557D-03
# MO Center= -5.1D-01, 1.1D+00, -4.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.518586 3 H s 98 -1.081849 4 Cl s
# 51 -1.067409 2 Cl s 15 1.009771 1 C px
# 16 -0.814618 1 C py 17 0.668264 1 C pz
# 101 0.644625 4 Cl pz 14 0.605181 1 C s
# 54 -0.489538 2 Cl pz 52 0.472789 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 1.504126D-02
# MO Center= 1.5D-01, 2.4D-02, 1.6D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.367115 2 Cl s 98 -2.299627 4 Cl s
# 17 1.855877 1 C pz 101 1.182960 4 Cl pz
# 52 -1.116917 2 Cl px 15 -0.876688 1 C px
# 54 0.525195 2 Cl pz 16 0.443482 1 C py
# 99 0.309399 4 Cl px 13 0.276651 1 C pz
#
# Vector 25 Occ=0.000000D+00 E= 4.155386D-02
# MO Center= 7.4D-02, -1.6D-01, 8.2D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.563261 1 C s 70 -2.166363 3 H s
# 10 -1.778956 1 C s 98 -1.596959 4 Cl s
# 51 -1.574121 2 Cl s 101 1.012346 4 Cl pz
# 52 0.892652 2 Cl px 15 0.700266 1 C px
# 53 -0.448992 2 Cl py 69 -0.434340 3 H s
#
# Vector 26 Occ=0.000000D+00 E= 5.802593D-02
# MO Center= -5.0D-01, 2.5D-01, -3.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.250264 1 C s 98 -1.914178 4 Cl s
# 51 -1.897941 2 Cl s 15 1.361470 1 C px
# 17 0.613830 1 C pz 52 0.561364 2 Cl px
# 100 0.530821 4 Cl py 101 0.404805 4 Cl pz
# 53 0.384676 2 Cl py 99 0.268848 4 Cl px
#
# Vector 27 Occ=0.000000D+00 E= 6.317016D-02
# MO Center= -8.5D-01, 2.0D-01, -4.2D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 0.870053 1 C pz 51 0.745060 2 Cl s
# 54 0.740680 2 Cl pz 98 -0.682461 4 Cl s
# 13 -0.650325 1 C pz 97 -0.562953 4 Cl pz
# 99 -0.520764 4 Cl px 101 0.460490 4 Cl pz
# 50 -0.455291 2 Cl pz 35 -0.432772 2 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.543359D-02
# MO Center= -1.6D-01, -2.6D-01, 2.8D-03, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.189828 1 C s 51 -4.478807 2 Cl s
# 98 -4.477335 4 Cl s 15 3.387197 1 C px
# 17 1.710014 1 C pz 54 -1.164338 2 Cl pz
# 99 -0.986095 4 Cl px 10 -0.924118 1 C s
# 101 0.635956 4 Cl pz 16 -0.560881 1 C py
#
# Vector 29 Occ=0.000000D+00 E= 8.802915D-02
# MO Center= -8.7D-02, -2.7D-01, 3.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.159243 1 C pz 101 -1.035909 4 Cl pz
# 51 0.792436 2 Cl s 53 -0.792139 2 Cl py
# 98 -0.727160 4 Cl s 97 0.636656 4 Cl pz
# 52 0.626399 2 Cl px 48 -0.574524 2 Cl px
# 15 -0.569596 1 C px 54 -0.458750 2 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 9.246383D-02
# MO Center= 7.9D-02, 1.8D-01, 6.1D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.255959 4 Cl py 53 -1.108256 2 Cl py
# 98 0.722412 4 Cl s 17 -0.699211 1 C pz
# 51 -0.642436 2 Cl s 52 -0.529670 2 Cl px
# 96 -0.450972 4 Cl py 48 0.367515 2 Cl px
# 49 0.357195 2 Cl py 99 0.335493 4 Cl px
#
# Vector 31 Occ=0.000000D+00 E= 9.278324D-02
# MO Center= -1.1D-01, 2.3D-01, -1.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.068286 3 H s 51 -1.846706 2 Cl s
# 98 -1.770693 4 Cl s 15 1.054507 1 C px
# 10 0.989598 1 C s 100 -0.991025 4 Cl py
# 53 -0.900628 2 Cl py 54 0.687103 2 Cl pz
# 50 -0.567859 2 Cl pz 14 0.562964 1 C s
#
# Vector 32 Occ=0.000000D+00 E= 1.074543D-01
# MO Center= -5.5D-01, -7.1D-01, -9.9D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.810226 1 C py 53 -1.302811 2 Cl py
# 14 1.066771 1 C s 101 0.978557 4 Cl pz
# 100 -0.906021 4 Cl py 15 0.844987 1 C px
# 54 -0.691881 2 Cl pz 99 -0.625244 4 Cl px
# 35 0.523232 2 Cl s 82 0.518479 4 Cl s
#
# Vector 33 Occ=0.000000D+00 E= 1.240662D-01
# MO Center= 5.5D-01, -1.3D-01, 2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.745295 1 C pz 99 2.015845 4 Cl px
# 54 -1.803416 2 Cl pz 15 -1.243226 1 C px
# 52 -1.069172 2 Cl px 98 -0.986782 4 Cl s
# 51 0.931561 2 Cl s 16 0.625377 1 C py
# 100 -0.503083 4 Cl py 48 0.478784 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.297867D-01
# MO Center= -1.4D+00, 1.3D+00, -9.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 -6.962167 3 H s 14 6.747964 1 C s
# 16 3.519507 1 C py 10 -1.741058 1 C s
# 15 -1.734787 1 C px 17 -1.624038 1 C pz
# 35 -0.974597 2 Cl s 82 -0.973279 4 Cl s
# 98 0.814278 4 Cl s 51 0.809302 2 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.430907D-01
# MO Center= -1.8D-01, -1.5D-01, -4.6D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.432510 1 C s 51 -11.021306 2 Cl s
# 98 -10.997700 4 Cl s 101 3.913628 4 Cl pz
# 15 3.476322 1 C px 52 3.245284 2 Cl px
# 35 2.168266 2 Cl s 82 2.171824 4 Cl s
# 54 -2.132673 2 Cl pz 70 -1.903660 3 H s
#
# Vector 36 Occ=0.000000D+00 E= 1.723136D-01
# MO Center= -5.9D-01, 5.8D-02, -2.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 12.540870 2 Cl s 98 -12.522484 4 Cl s
# 17 7.405872 1 C pz 101 3.984331 4 Cl pz
# 52 -3.942866 2 Cl px 15 -3.430818 1 C px
# 35 -2.989441 2 Cl s 82 2.974448 4 Cl s
# 16 1.792100 1 C py 99 1.492690 4 Cl px
#
# Vector 37 Occ=0.000000D+00 E= 1.737882D-01
# MO Center= -5.1D-01, 7.7D-01, -4.2D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.277783 1 C s 69 -4.799097 3 H s
# 51 -4.680577 2 Cl s 98 -4.475524 4 Cl s
# 16 3.766474 1 C py 70 -3.369896 3 H s
# 10 2.475107 1 C s 53 -1.366940 2 Cl py
# 101 1.350429 4 Cl pz 12 1.077748 1 C py
#
# Vector 38 Occ=0.000000D+00 E= 3.361117D-01
# MO Center= 1.2D-01, 3.8D-02, 4.4D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.683784 1 C s 51 -3.480532 2 Cl s
# 98 -3.464040 4 Cl s 69 -2.101217 3 H s
# 35 1.807097 2 Cl s 82 1.796741 4 Cl s
# 101 1.665516 4 Cl pz 52 1.399928 2 Cl px
# 16 1.202438 1 C py 10 0.931389 1 C s
#
# Vector 39 Occ=0.000000D+00 E= 3.596247D-01
# MO Center= -4.7D-04, 1.6D-01, -3.9D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.339490 2 Cl s 82 -1.343937 4 Cl s
# 101 -0.998734 4 Cl pz 97 0.990685 4 Cl pz
# 48 -0.838197 2 Cl px 54 -0.828526 2 Cl pz
# 98 0.808477 4 Cl s 51 -0.789698 2 Cl s
# 52 0.675238 2 Cl px 50 0.626946 2 Cl pz
#
# Vector 40 Occ=0.000000D+00 E= 3.757140D-01
# MO Center= -3.4D-02, -1.4D-01, 2.0D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -1.282621 4 Cl s 35 1.274186 2 Cl s
# 97 1.194754 4 Cl pz 101 -1.114131 4 Cl pz
# 54 -1.038481 2 Cl pz 50 0.822482 2 Cl pz
# 17 0.718925 1 C pz 48 -0.692610 2 Cl px
# 49 0.550146 2 Cl py 99 0.537598 4 Cl px
#
# Vector 41 Occ=0.000000D+00 E= 3.878900D-01
# MO Center= -2.9D-02, -2.2D-01, 2.5D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.152621 1 C s 14 -5.300672 1 C s
# 6 -3.298279 1 C s 98 1.897328 4 Cl s
# 51 1.871225 2 Cl s 97 1.832847 4 Cl pz
# 27 -1.796993 1 C dyy 24 -1.707118 1 C dxx
# 35 -1.706517 2 Cl s 82 -1.689539 4 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.160719D-01
# MO Center= 6.4D-02, -1.4D-01, -2.5D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.425574 1 C s 14 -2.435148 1 C s
# 70 2.176263 3 H s 16 -1.991055 1 C py
# 69 1.348154 3 H s 15 1.189747 1 C px
# 6 -1.132380 1 C s 17 1.031501 1 C pz
# 49 -0.944826 2 Cl py 48 0.938747 2 Cl px
#
# Vector 43 Occ=0.000000D+00 E= 4.183641D-01
# MO Center= -2.7D-02, -3.2D-02, 5.9D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.724520 1 C pz 97 1.534806 4 Cl pz
# 48 -1.038550 2 Cl px 50 0.976437 2 Cl pz
# 11 -0.806745 1 C px 63 -0.685152 2 Cl dxz
# 98 -0.666590 4 Cl s 51 0.656266 2 Cl s
# 12 0.430991 1 C py 49 0.394921 2 Cl py
#
# Vector 44 Occ=0.000000D+00 E= 4.212738D-01
# MO Center= 2.1D-01, -1.2D-01, 1.3D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 -0.966929 4 Cl py 10 0.909509 1 C s
# 35 0.815171 2 Cl s 49 -0.808873 2 Cl py
# 82 0.811362 4 Cl s 48 -0.718873 2 Cl px
# 100 0.703860 4 Cl py 109 -0.633864 4 Cl dxy
# 53 0.589496 2 Cl py 52 0.576862 2 Cl px
#
# Vector 45 Occ=0.000000D+00 E= 4.338478D-01
# MO Center= 1.9D-03, 3.2D-01, -1.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.603989 1 C s 51 -4.025659 2 Cl s
# 98 -4.014948 4 Cl s 70 -2.791546 3 H s
# 69 -2.381616 3 H s 16 2.095317 1 C py
# 15 1.171754 1 C px 48 1.075843 2 Cl px
# 97 0.978933 4 Cl pz 53 -0.810397 2 Cl py
#
# Vector 46 Occ=0.000000D+00 E= 4.377098D-01
# MO Center= 2.2D-01, 5.1D-03, 8.9D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 1.007794 4 Cl py 95 -0.981967 4 Cl px
# 48 0.943511 2 Cl px 99 0.942580 4 Cl px
# 49 -0.922968 2 Cl py 98 -0.927504 4 Cl s
# 17 0.893275 1 C pz 50 0.834993 2 Cl pz
# 52 -0.831845 2 Cl px 100 -0.817805 4 Cl py
#
# Vector 47 Occ=0.000000D+00 E= 4.401754D-01
# MO Center= 4.2D-01, 1.0D-01, 1.5D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 2.507661 2 Cl s 82 2.491904 4 Cl s
# 10 1.813956 1 C s 51 -1.374864 2 Cl s
# 98 -1.323351 4 Cl s 95 1.173590 4 Cl px
# 50 1.163714 2 Cl pz 14 1.137168 1 C s
# 34 -0.991821 2 Cl s 81 -0.986496 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 4.456405D-01
# MO Center= 2.2D-01, -4.2D-02, 1.8D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.284505 2 Cl px 95 -1.257520 4 Cl px
# 99 1.078512 4 Cl px 52 -0.965599 2 Cl px
# 65 -0.664376 2 Cl dyz 13 -0.642274 1 C pz
# 17 0.580315 1 C pz 96 -0.576019 4 Cl py
# 49 0.517372 2 Cl py 97 -0.515589 4 Cl pz
#
# Vector 49 Occ=0.000000D+00 E= 4.629417D-01
# MO Center= -2.0D-01, 2.9D-01, -1.5D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.190697 1 C s 70 -2.337899 3 H s
# 69 -2.320414 3 H s 16 1.710729 1 C py
# 35 -1.230398 2 Cl s 82 -1.229963 4 Cl s
# 10 -1.158350 1 C s 96 -1.064510 4 Cl py
# 49 -0.835808 2 Cl py 50 0.716019 2 Cl pz
#
# Vector 50 Occ=0.000000D+00 E= 4.743419D-01
# MO Center= -4.8D-01, -1.4D-01, -1.8D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.997026 1 C s 82 1.986050 4 Cl s
# 35 1.973974 2 Cl s 6 -1.859998 1 C s
# 51 -1.658511 2 Cl s 98 -1.659489 4 Cl s
# 70 1.517721 3 H s 27 -1.185580 1 C dyy
# 24 -0.986948 1 C dxx 29 -0.963285 1 C dzz
#
# Vector 51 Occ=0.000000D+00 E= 4.891985D-01
# MO Center= 1.3D-01, 2.7D-01, 6.2D-03, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.775292 2 Cl s 98 -3.744752 4 Cl s
# 82 2.051439 4 Cl s 35 -2.031031 2 Cl s
# 17 1.434493 1 C pz 13 1.184314 1 C pz
# 101 1.025795 4 Cl pz 96 0.914001 4 Cl py
# 81 -0.858664 4 Cl s 34 0.851565 2 Cl s
#
# Vector 52 Occ=0.000000D+00 E= 4.965693D-01
# MO Center= -6.6D-03, -3.3D-01, 7.9D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.616076 2 Cl s 98 -3.574259 4 Cl s
# 35 -1.979566 2 Cl s 82 1.986901 4 Cl s
# 17 1.441624 1 C pz 49 1.083009 2 Cl py
# 52 -1.074624 2 Cl px 13 1.059494 1 C pz
# 101 0.895175 4 Cl pz 34 0.824650 2 Cl s
#
# Vector 53 Occ=0.000000D+00 E= 5.285849D-01
# MO Center= -1.2D+00, 5.7D-01, -6.8D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.020729 1 C s 14 -5.360980 1 C s
# 69 -3.806378 3 H s 82 -3.427154 4 Cl s
# 35 -3.406380 2 Cl s 6 -2.926790 1 C s
# 51 2.119141 2 Cl s 98 2.128350 4 Cl s
# 70 1.976859 3 H s 29 -1.724433 1 C dzz
#
# Vector 54 Occ=0.000000D+00 E= 5.453296D-01
# MO Center= -1.0D+00, 1.6D-01, -5.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.124806 1 C s 69 -2.655843 3 H s
# 51 -2.399228 2 Cl s 98 -2.407947 4 Cl s
# 12 1.401972 1 C py 10 1.215266 1 C s
# 70 -0.802693 3 H s 11 0.790684 1 C px
# 52 0.702097 2 Cl px 82 0.671745 4 Cl s
#
# Vector 55 Occ=0.000000D+00 E= 5.963472D-01
# MO Center= -4.2D-01, 2.9D-02, -1.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.621570 1 C s 82 8.152167 4 Cl s
# 35 7.345517 2 Cl s 98 -6.534957 4 Cl s
# 51 -5.934781 2 Cl s 10 -4.978967 1 C s
# 81 -2.815152 4 Cl s 34 -2.520659 2 Cl s
# 15 2.264352 1 C px 101 2.034877 4 Cl pz
#
# Vector 56 Occ=0.000000D+00 E= 5.988508D-01
# MO Center= -1.3D-03, -2.6D-02, -6.8D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.067801 2 Cl s 82 -7.178301 4 Cl s
# 51 -6.087521 2 Cl s 98 5.371392 4 Cl s
# 34 -2.921231 2 Cl s 17 -2.801569 1 C pz
# 81 2.615197 4 Cl s 61 -1.792492 2 Cl dxx
# 101 -1.758387 4 Cl pz 52 1.640625 2 Cl px
#
# Vector 57 Occ=0.000000D+00 E= 6.676195D-01
# MO Center= -3.2D-01, 1.5D-01, -1.9D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.443739 2 Cl s 82 -4.395418 4 Cl s
# 51 -3.510580 2 Cl s 98 3.471688 4 Cl s
# 17 -2.471593 1 C pz 13 2.180899 1 C pz
# 34 -1.429872 2 Cl s 52 1.426746 2 Cl px
# 81 1.414890 4 Cl s 95 1.259844 4 Cl px
#
# Vector 58 Occ=0.000000D+00 E= 7.247403D-01
# MO Center= -2.8D-01, 2.5D-01, -1.8D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.958038 1 C s 14 -2.397862 1 C s
# 12 2.076989 1 C py 68 -1.582998 3 H s
# 6 -1.420350 1 C s 16 -1.295496 1 C py
# 70 1.298842 3 H s 112 0.838477 4 Cl dyz
# 96 -0.741068 4 Cl py 49 -0.670259 2 Cl py
#
# Vector 59 Occ=0.000000D+00 E= 7.852777D-01
# MO Center= -2.1D-01, 7.5D-02, -9.6D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.151630 1 C s 82 2.953961 4 Cl s
# 35 2.815701 2 Cl s 98 -1.600554 4 Cl s
# 51 -1.546592 2 Cl s 68 1.524548 3 H s
# 10 -1.425850 1 C s 12 -1.303206 1 C py
# 81 -1.218706 4 Cl s 34 -1.164946 2 Cl s
#
# Vector 60 Occ=0.000000D+00 E= 8.248070D-01
# MO Center= 1.5D-02, -2.9D-02, -6.0D-03, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.085407 2 Cl s 82 -6.052685 4 Cl s
# 34 -2.452693 2 Cl s 81 2.436094 4 Cl s
# 51 -2.421177 2 Cl s 98 2.399506 4 Cl s
# 111 1.683907 4 Cl dyy 64 -1.659392 2 Cl dyy
# 97 1.624080 4 Cl pz 108 1.497288 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.421243D-01
# MO Center= -8.0D-01, 2.4D-01, -4.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -2.025016 4 Cl s 35 2.006884 2 Cl s
# 13 1.728956 1 C pz 98 0.926564 4 Cl s
# 51 -0.915853 2 Cl s 76 -0.855070 3 H pz
# 11 -0.797313 1 C px 17 -0.749154 1 C pz
# 28 -0.652334 1 C dyz 48 -0.610587 2 Cl px
#
# Vector 62 Occ=0.000000D+00 E= 9.094597D-01
# MO Center= -4.2D-01, 3.3D-01, -2.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.386832 1 C s 35 -6.669792 2 Cl s
# 82 -6.631209 4 Cl s 14 -4.081717 1 C s
# 11 2.539478 1 C px 6 -2.374247 1 C s
# 34 2.160382 2 Cl s 81 2.148989 4 Cl s
# 51 2.079735 2 Cl s 98 2.069441 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 1.030096D+00
# MO Center= -5.7D-01, 2.5D-01, -3.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 -2.815809 1 C s 10 2.681228 1 C s
# 25 -2.016801 1 C dxy 68 -1.920616 3 H s
# 35 -1.167382 2 Cl s 82 -1.157645 4 Cl s
# 11 -1.043492 1 C px 28 -1.021175 1 C dyz
# 70 0.955043 3 H s 69 0.824176 3 H s
#
# Vector 64 Occ=0.000000D+00 E= 1.159262D+00
# MO Center= -5.6D-01, 5.6D-02, -2.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.879798 1 C s 35 -4.234984 2 Cl s
# 82 -4.254630 4 Cl s 14 -3.197725 1 C s
# 27 -3.159184 1 C dyy 6 -2.231883 1 C s
# 11 2.147841 1 C px 68 1.867857 3 H s
# 51 1.793722 2 Cl s 98 1.799748 4 Cl s
#
# Vector 65 Occ=0.000000D+00 E= 1.163692D+00
# MO Center= -5.7D-01, 1.2D-01, -2.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.195266 1 C s 26 -2.217101 1 C dxz
# 35 -1.856841 2 Cl s 82 -1.827926 4 Cl s
# 24 -1.603793 1 C dxx 14 1.585262 1 C s
# 69 -1.502654 3 H s 6 -1.276455 1 C s
# 68 1.134823 3 H s 28 1.056130 1 C dyz
#
# Vector 66 Occ=0.000000D+00 E= 1.231096D+00
# MO Center= -6.3D-01, 7.5D-02, -3.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 3.558457 1 C pz 35 3.546031 2 Cl s
# 82 -3.516836 4 Cl s 26 2.456826 1 C dxz
# 11 -1.661710 1 C px 29 1.632165 1 C dzz
# 24 -1.491798 1 C dxx 97 1.417701 4 Cl pz
# 48 -1.317656 2 Cl px 94 1.212485 4 Cl pz
#
# Vector 67 Occ=0.000000D+00 E= 1.242987D+00
# MO Center= -7.8D-01, 3.4D-01, -4.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 2.321096 1 C dyz 82 -2.186152 4 Cl s
# 35 2.173409 2 Cl s 13 2.155263 1 C pz
# 76 -1.445228 3 H pz 25 -1.105035 1 C dxy
# 11 -0.991112 1 C px 98 0.796270 4 Cl s
# 112 0.788708 4 Cl dyz 51 -0.775344 2 Cl s
#
# Vector 68 Occ=0.000000D+00 E= 1.377694D+00
# MO Center= -7.9D-01, 1.1D-01, -3.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.764898 1 C s 68 4.611464 3 H s
# 6 -4.041817 1 C s 14 -3.661464 1 C s
# 27 -3.546219 1 C dyy 29 -2.832370 1 C dzz
# 24 -2.695294 1 C dxx 75 -2.436041 3 H py
# 69 2.351883 3 H s 25 1.941873 1 C dxy
#
# Vector 69 Occ=0.000000D+00 E= 1.460950D+00
# MO Center= -1.1D+00, 5.2D-01, -6.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.284934 1 C s 29 -3.293095 1 C dzz
# 24 -2.913887 1 C dxx 69 -2.434616 3 H s
# 14 -2.045993 1 C s 27 -2.023408 1 C dyy
# 68 -1.867609 3 H s 6 -1.677590 1 C s
# 70 1.553170 3 H s 12 1.461938 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 1.732995D+00
# MO Center= 1.5D-01, -3.7D-02, 9.9D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -11.484464 4 Cl s 35 11.359651 2 Cl s
# 98 4.770151 4 Cl s 51 -4.739349 2 Cl s
# 111 3.594671 4 Cl dyy 113 3.592063 4 Cl dzz
# 61 -3.563107 2 Cl dxx 64 -3.559989 2 Cl dyy
# 108 3.573571 4 Cl dxx 66 -3.512733 2 Cl dzz
#
# Vector 71 Occ=0.000000D+00 E= 1.748258D+00
# MO Center= 1.4D-01, -5.2D-02, 5.3D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.211024 2 Cl s 82 11.039169 4 Cl s
# 14 6.960559 1 C s 10 -5.362020 1 C s
# 51 -4.367273 2 Cl s 98 -4.282042 4 Cl s
# 61 -3.577040 2 Cl dxx 113 -3.584736 4 Cl dzz
# 66 -3.535605 2 Cl dzz 64 -3.455887 2 Cl dyy
#
# Vector 72 Occ=0.000000D+00 E= 2.221065D+00
# MO Center= 5.9D-02, -3.4D-02, 6.1D-03, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.536003 1 C s 46 1.377831 2 Cl py
# 93 1.309365 4 Cl py 43 -1.286589 2 Cl py
# 90 -1.221879 4 Cl py 10 -1.011527 1 C s
# 49 -0.760898 2 Cl py 96 -0.750557 4 Cl py
# 70 -0.583030 3 H s 37 0.506781 2 Cl py
#
# Vector 73 Occ=0.000000D+00 E= 2.223253D+00
# MO Center= 1.3D-01, -2.6D-02, 8.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.448825 4 Cl px 89 -1.353419 4 Cl px
# 47 -1.232705 2 Cl pz 44 1.109931 2 Cl pz
# 95 -0.978530 4 Cl px 50 0.753268 2 Cl pz
# 42 0.722751 2 Cl px 45 -0.720964 2 Cl px
# 99 0.636206 4 Cl px 98 -0.620204 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 2.263755D+00
# MO Center= 2.4D-01, 3.8D-03, 1.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.442433 4 Cl py 90 -1.292849 4 Cl py
# 46 -1.214207 2 Cl py 43 1.104475 2 Cl py
# 96 -0.838508 4 Cl py 49 0.719530 2 Cl py
# 47 0.681544 2 Cl pz 44 -0.586075 2 Cl pz
# 84 0.501742 4 Cl py 103 -0.467672 4 Cl dxy
#
# Vector 75 Occ=0.000000D+00 E= 2.272089D+00
# MO Center= 1.6D-01, -4.4D-03, 8.0D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.303386 4 Cl px 89 -1.184288 4 Cl px
# 47 1.083921 2 Cl pz 44 -1.015179 2 Cl pz
# 45 0.813173 2 Cl px 95 -0.723560 4 Cl px
# 42 -0.701733 2 Cl px 50 -0.618009 2 Cl pz
# 14 -0.528556 1 C s 68 0.478358 3 H s
#
# Vector 76 Occ=0.000000D+00 E= 2.315572D+00
# MO Center= 1.0D-01, -6.4D-02, 7.3D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.353159 4 Cl pz 45 -1.131669 2 Cl px
# 91 -1.091621 4 Cl pz 42 0.916114 2 Cl px
# 13 0.801604 1 C pz 46 0.687722 2 Cl py
# 97 -0.626346 4 Cl pz 43 -0.576466 2 Cl py
# 48 0.471787 2 Cl px 57 -0.450691 2 Cl dxz
#
# Vector 77 Occ=0.000000D+00 E= 2.329038D+00
# MO Center= 1.7D-01, -5.4D-02, 7.9D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.320793 1 C s 45 0.694354 2 Cl px
# 98 -0.669015 4 Cl s 105 0.668752 4 Cl dyy
# 51 -0.661963 2 Cl s 58 0.623366 2 Cl dyy
# 42 -0.584938 2 Cl px 111 -0.506159 4 Cl dyy
# 64 -0.482100 2 Cl dyy 59 -0.477469 2 Cl dyz
#
# Vector 78 Occ=0.000000D+00 E= 2.339082D+00
# MO Center= 1.6D-01, -4.6D-02, 5.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.769713 1 C s 68 1.109771 3 H s
# 103 1.108405 4 Cl dxy 59 0.886310 2 Cl dyz
# 56 0.774132 2 Cl dxy 109 -0.736453 4 Cl dxy
# 69 -0.687114 3 H s 65 -0.593032 2 Cl dyz
# 70 -0.538114 3 H s 16 0.517418 1 C py
#
# Vector 79 Occ=0.000000D+00 E= 2.350125D+00
# MO Center= 4.8D-02, -7.9D-03, 5.9D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.130775 2 Cl dyz 103 -1.067631 4 Cl dxy
# 65 -0.728728 2 Cl dyz 109 0.710119 4 Cl dxy
# 46 0.508606 2 Cl py 43 -0.435947 2 Cl py
# 93 -0.436578 4 Cl py 56 0.423463 2 Cl dxy
# 90 0.381608 4 Cl py 105 0.365682 4 Cl dyy
#
# Vector 80 Occ=0.000000D+00 E= 2.357645D+00
# MO Center= 1.0D-01, -6.5D-02, 6.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.705901 2 Cl dxz 51 -0.633949 2 Cl s
# 98 0.630253 4 Cl s 94 0.601062 4 Cl pz
# 58 -0.593739 2 Cl dyy 63 -0.580056 2 Cl dxz
# 102 -0.559574 4 Cl dxx 17 -0.527301 1 C pz
# 103 0.523798 4 Cl dxy 105 0.509987 4 Cl dyy
#
# Vector 81 Occ=0.000000D+00 E= 2.397951D+00
# MO Center= 2.4D-02, 7.9D-02, -1.1D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.659228 1 C s 35 -1.295211 2 Cl s
# 82 -1.279776 4 Cl s 94 -1.069243 4 Cl pz
# 14 -0.951837 1 C s 45 -0.895782 2 Cl px
# 57 -0.873972 2 Cl dxz 91 0.840864 4 Cl pz
# 68 -0.768348 3 H s 108 0.717962 4 Cl dxx
#
# Vector 82 Occ=0.000000D+00 E= 2.444760D+00
# MO Center= 1.1D-01, -3.2D-02, 6.5D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.183036 4 Cl dyz 56 -1.064297 2 Cl dxy
# 112 -1.051383 4 Cl dyz 62 0.934468 2 Cl dxy
# 28 -0.721010 1 C dyz 59 0.512336 2 Cl dyz
# 65 -0.438805 2 Cl dyz 103 0.423300 4 Cl dxy
# 104 0.383446 4 Cl dxz 109 -0.361377 4 Cl dxy
#
# Vector 83 Occ=0.000000D+00 E= 2.495221D+00
# MO Center= 8.0D-02, -9.3D-03, 3.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.150390 1 C s 110 0.956634 4 Cl dxz
# 104 -0.941857 4 Cl dxz 106 -0.884423 4 Cl dyz
# 112 0.790052 4 Cl dyz 14 0.731804 1 C s
# 59 0.718513 2 Cl dyz 65 -0.646784 2 Cl dyz
# 61 0.635930 2 Cl dxx 55 -0.559540 2 Cl dxx
#
# Vector 84 Occ=0.000000D+00 E= 2.517735D+00
# MO Center= 2.2D-02, -1.4D-02, 2.3D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.459598 1 C s 68 1.147637 3 H s
# 35 -0.977655 2 Cl s 82 -0.957816 4 Cl s
# 10 0.899318 1 C s 106 -0.810234 4 Cl dyz
# 66 0.797279 2 Cl dzz 56 -0.792440 2 Cl dxy
# 110 -0.794654 4 Cl dxz 69 -0.758183 3 H s
#
# Vector 85 Occ=0.000000D+00 E= 2.527210D+00
# MO Center= 9.5D-02, -1.6D-02, 3.6D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.127548 4 Cl dxz 110 -0.953097 4 Cl dxz
# 13 0.783603 1 C pz 60 0.687537 2 Cl dzz
# 61 0.556887 2 Cl dxx 50 -0.551430 2 Cl pz
# 57 -0.548139 2 Cl dxz 63 0.512934 2 Cl dxz
# 106 -0.513582 4 Cl dyz 95 0.496327 4 Cl px
#
# Vector 86 Occ=0.000000D+00 E= 2.646747D+00
# MO Center= -8.0D-01, 4.7D-01, -4.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.899122 3 H s 14 2.592865 1 C s
# 12 -1.656689 1 C py 67 -1.400100 3 H s
# 70 -1.268738 3 H s 16 1.176629 1 C py
# 10 -1.018973 1 C s 75 -0.893378 3 H py
# 69 -0.689905 3 H s 11 0.683431 1 C px
#
# Vector 87 Occ=0.000000D+00 E= 2.653589D+00
# MO Center= -4.2D-02, -2.2D-02, 3.1D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -4.618609 4 Cl s 35 4.480592 2 Cl s
# 13 1.979599 1 C pz 111 1.367784 4 Cl dyy
# 64 -1.251514 2 Cl dyy 108 1.252977 4 Cl dxx
# 81 1.142602 4 Cl s 34 -1.104926 2 Cl s
# 97 1.030198 4 Cl pz 63 -1.008026 2 Cl dxz
#
# Vector 88 Occ=0.000000D+00 E= 2.699594D+00
# MO Center= -2.9D-01, 1.2D-01, -2.0D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.477761 1 C s 35 -3.404039 2 Cl s
# 82 -3.243447 4 Cl s 14 -1.769716 1 C s
# 11 1.350225 1 C px 34 0.899792 2 Cl s
# 51 0.885161 2 Cl s 108 0.860734 4 Cl dxx
# 81 0.856404 4 Cl s 98 0.853658 4 Cl s
#
# Vector 89 Occ=0.000000D+00 E= 2.984309D+00
# MO Center= -5.2D-01, 1.5D-01, -2.8D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -2.380408 3 H s 10 2.279861 1 C s
# 35 -2.223171 2 Cl s 82 -2.198438 4 Cl s
# 94 1.717590 4 Cl pz 29 1.473906 1 C dzz
# 8 1.353096 1 C py 45 1.349045 2 Cl px
# 6 1.134053 1 C s 47 -0.954623 2 Cl pz
#
# Vector 90 Occ=0.000000D+00 E= 3.159036D+00
# MO Center= -6.5D-01, 1.3D-01, -3.3D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.688213 1 C pz 94 1.494026 4 Cl pz
# 45 -1.289821 2 Cl px 13 1.252579 1 C pz
# 26 1.235040 1 C dxz 35 1.036204 2 Cl s
# 5 -0.997530 1 C pz 82 -0.979767 4 Cl s
# 29 0.949458 1 C dzz 113 -0.864701 4 Cl dzz
#
# Vector 91 Occ=0.000000D+00 E= 3.171642D+00
# MO Center= -7.7D-01, 2.5D-01, -4.2D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.022335 3 H s 10 -1.930264 1 C s
# 25 1.502341 1 C dxy 14 1.307066 1 C s
# 28 1.171091 1 C dyz 19 -1.149928 1 C dxy
# 82 1.010292 4 Cl s 8 -0.964586 1 C py
# 35 0.954959 2 Cl s 26 -0.918285 1 C dxz
#
# Vector 92 Occ=0.000000D+00 E= 3.340990D+00
# MO Center= -7.6D-01, 2.6D-01, -4.1D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 26 1.104058 1 C dxz 7 -1.000058 1 C px
# 8 0.762394 1 C py 20 -0.763092 1 C dxz
# 14 0.734408 1 C s 9 -0.636471 1 C pz
# 18 -0.623910 1 C dxx 21 0.578576 1 C dyy
# 69 -0.563647 3 H s 24 0.550449 1 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 3.375356D+00
# MO Center= -7.1D-01, 1.4D-01, -3.6D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.404369 1 C dyz 28 -1.353336 1 C dyz
# 26 -1.025045 1 C dxz 13 -0.984467 1 C pz
# 9 -0.917893 1 C pz 94 -0.874939 4 Cl pz
# 82 0.861497 4 Cl s 35 -0.854171 2 Cl s
# 45 0.725474 2 Cl px 20 0.626745 1 C dxz
#
# Vector 94 Occ=0.000000D+00 E= 3.417350D+00
# MO Center= -7.1D-01, 7.9D-02, -3.5D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.404089 3 H s 10 2.866158 1 C s
# 6 -2.608846 1 C s 27 -2.601662 1 C dyy
# 8 -2.325173 1 C py 35 -1.678867 2 Cl s
# 82 -1.674730 4 Cl s 75 -1.590365 3 H py
# 11 1.540090 1 C px 28 1.414978 1 C dyz
#
# Vector 95 Occ=0.000000D+00 E= 3.468662D+00
# MO Center= -6.2D-01, 1.1D-01, -3.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.469106 1 C s 35 -1.032594 2 Cl s
# 20 1.007202 1 C dxz 113 1.008916 4 Cl dzz
# 82 -0.977043 4 Cl s 24 -0.886093 1 C dxx
# 94 -0.873613 4 Cl pz 19 0.825536 1 C dxy
# 69 -0.770898 3 H s 7 -0.729151 1 C px
#
# Vector 96 Occ=0.000000D+00 E= 3.486075D+00
# MO Center= -6.0D-01, 6.9D-02, -2.9D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.917466 2 Cl s 82 -1.922137 4 Cl s
# 20 -1.178280 1 C dxz 113 0.928897 4 Cl dzz
# 51 -0.821285 2 Cl s 61 -0.825366 2 Cl dxx
# 98 0.810048 4 Cl s 23 -0.778411 1 C dzz
# 26 0.728879 1 C dxz 18 0.719551 1 C dxx
#
# Vector 97 Occ=0.000000D+00 E= 3.937049D+00
# MO Center= -1.1D+00, 8.2D-01, -7.1D-01, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.185969 1 C s 71 0.955778 3 H px
# 10 0.886309 1 C s 74 -0.839197 3 H px
# 72 0.638901 3 H py 51 -0.519982 2 Cl s
# 98 -0.515915 4 Cl s 34 0.493933 2 Cl s
# 75 -0.493737 3 H py 81 0.487688 4 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 3.972927D+00
# MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 7.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.059380 3 H pz 76 -1.003792 3 H pz
# 13 0.985236 1 C pz 28 0.770678 1 C dyz
# 22 -0.680930 1 C dyz 34 -0.656079 2 Cl s
# 81 0.648118 4 Cl s 71 -0.488103 3 H px
# 74 0.462447 3 H px 11 -0.456511 1 C px
#
# Vector 99 Occ=0.000000D+00 E= 4.448863D+00
# MO Center= 8.5D-02, 6.5D-03, 3.7D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.574761 2 Cl s 82 7.565700 4 Cl s
# 34 4.816544 2 Cl s 81 4.819236 4 Cl s
# 14 3.628497 1 C s 113 -3.064067 4 Cl dzz
# 61 -3.021601 2 Cl dxx 66 -3.021261 2 Cl dzz
# 108 -2.966578 4 Cl dxx 64 -2.947756 2 Cl dyy
#
# Vector 100 Occ=0.000000D+00 E= 4.528362D+00
# MO Center= 1.2D-01, -2.3D-02, 6.3D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.084151 2 Cl s 82 -8.090516 4 Cl s
# 34 4.728712 2 Cl s 81 -4.742540 4 Cl s
# 64 -3.090135 2 Cl dyy 108 3.090818 4 Cl dxx
# 111 3.105358 4 Cl dyy 66 -3.037330 2 Cl dzz
# 61 -2.972562 2 Cl dxx 113 2.918323 4 Cl dzz
#
# Vector 101 Occ=0.000000D+00 E= 4.745096D+00
# MO Center= -9.7D-01, 6.2D-01, -6.0D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.709409 1 C s 35 -1.592405 2 Cl s
# 82 -1.524154 4 Cl s 69 -1.264166 3 H s
# 34 -1.075661 2 Cl s 81 -1.041565 4 Cl s
# 72 -0.988260 3 H py 19 0.890737 1 C dxy
# 22 0.785396 1 C dyz 64 0.630009 2 Cl dyy
#
# Vector 102 Occ=0.000000D+00 E= 8.646315D+00
# MO Center= -7.2D-01, 8.3D-02, -3.5D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.637294 1 C s 10 6.522672 1 C s
# 18 -3.186955 1 C dxx 21 -3.183977 1 C dyy
# 23 -3.191032 1 C dzz 24 -2.468108 1 C dxx
# 29 -2.464798 1 C dzz 27 -2.443276 1 C dyy
# 2 -1.816779 1 C s 14 -1.702189 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.426959D+01
# MO Center= 1.4D-01, -3.5D-02, 6.8D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.482212 2 Cl s 81 3.468794 4 Cl s
# 35 3.338913 2 Cl s 82 3.319464 4 Cl s
# 32 -2.225460 2 Cl s 79 -2.216261 4 Cl s
# 55 -1.832005 2 Cl dxx 58 -1.830471 2 Cl dyy
# 60 -1.830406 2 Cl dzz 102 -1.821543 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.431012D+01
# MO Center= 1.4D-01, -3.2D-02, 7.8D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.524788 2 Cl s 82 -3.534213 4 Cl s
# 34 3.459726 2 Cl s 81 -3.474630 4 Cl s
# 32 -2.217786 2 Cl s 79 2.226954 4 Cl s
# 107 1.857445 4 Cl dzz 55 -1.847919 2 Cl dxx
# 58 -1.841790 2 Cl dyy 60 -1.843829 2 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.579451D+01
# MO Center= 1.4D-01, -3.1D-02, 8.8D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.324560 2 Cl py 37 2.302066 2 Cl py
# 87 2.280593 4 Cl py 84 2.258518 4 Cl py
# 43 -1.635008 2 Cl py 90 -1.604183 4 Cl py
# 46 0.849523 2 Cl py 93 0.834404 4 Cl py
# 86 0.817384 4 Cl px 83 0.809494 4 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.579744D+01
# MO Center= 1.4D-01, -3.7D-02, 6.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.383962 4 Cl px 83 2.360885 4 Cl px
# 41 -1.859735 2 Cl pz 38 -1.841635 2 Cl pz
# 89 -1.676904 4 Cl px 39 -1.357810 2 Cl px
# 36 -1.344792 2 Cl px 44 1.307338 2 Cl pz
# 42 0.956096 2 Cl px 92 0.876848 4 Cl px
#
# Vector 107 Occ=0.000000D+00 E= 2.587887D+01
# MO Center= 1.4D-01, -3.3D-02, 6.7D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.420780 4 Cl py 84 2.399302 4 Cl py
# 40 -2.163106 2 Cl py 37 -2.143913 2 Cl py
# 90 -1.715473 4 Cl py 43 1.532563 2 Cl py
# 41 1.107283 2 Cl pz 38 1.097453 2 Cl pz
# 93 0.920676 4 Cl py 46 -0.818829 2 Cl py
#
# Vector 108 Occ=0.000000D+00 E= 2.596881D+01
# MO Center= 1.4D-01, -3.6D-02, 7.5D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.308576 4 Cl px 83 2.290031 4 Cl px
# 41 1.936686 2 Cl pz 38 1.921130 2 Cl pz
# 89 -1.647212 4 Cl px 39 1.449079 2 Cl px
# 36 1.437450 2 Cl px 44 -1.381627 2 Cl pz
# 42 -1.034289 2 Cl px 92 0.897923 4 Cl px
#
# Vector 109 Occ=0.000000D+00 E= 2.668478D+01
# MO Center= 1.2D-01, -3.1D-02, 7.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.472652 4 Cl pz 88 2.474976 4 Cl pz
# 36 -2.047751 2 Cl px 39 -2.049563 2 Cl px
# 91 -1.886551 4 Cl pz 42 1.563188 2 Cl px
# 94 1.313182 4 Cl pz 38 1.132278 2 Cl pz
# 41 1.133340 2 Cl pz 45 -1.088037 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.718142D+01
# MO Center= 1.3D-01, -3.4D-02, 5.4D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.493303 4 Cl pz 88 2.485646 4 Cl pz
# 91 -1.949758 4 Cl pz 36 1.918912 2 Cl px
# 39 1.912917 2 Cl px 38 -1.548187 2 Cl pz
# 41 -1.543537 2 Cl pz 42 -1.502477 2 Cl px
# 94 1.422952 4 Cl pz 44 1.208587 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.409741D+01
# MO Center= -7.4D-01, 9.1D-02, -3.6D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.801739 1 C s 6 5.382707 1 C s
# 2 -4.399558 1 C s 29 -2.801327 1 C dzz
# 24 -2.776064 1 C dxx 18 -2.659317 1 C dxx
# 23 -2.662985 1 C dzz 21 -2.640904 1 C dyy
# 27 -2.634059 1 C dyy 1 2.512625 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210487D+02
# MO Center= 1.5D-01, -3.6D-02, 6.4D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.403801 2 Cl s 78 1.394404 4 Cl s
# 32 -1.251651 2 Cl s 79 -1.243255 4 Cl s
# 30 -1.103377 2 Cl s 77 -1.095993 4 Cl s
# 34 0.781210 2 Cl s 81 0.776237 4 Cl s
# 35 0.758197 2 Cl s 82 0.751788 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210807D+02
# MO Center= 1.4D-01, -3.1D-02, 8.2D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 -1.404054 4 Cl s 31 1.394663 2 Cl s
# 79 1.253035 4 Cl s 32 -1.244672 2 Cl s
# 77 1.103429 4 Cl s 30 -1.096047 2 Cl s
# 82 -0.794052 4 Cl s 35 0.789964 2 Cl s
# 81 -0.777855 4 Cl s 34 0.772483 2 Cl s
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 6 7 9 11 8
# overlap 1.000 1.000 1.000 1.000 1.000 0.992 0.992 0.823 0.822 0.830
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 10 12 13 14 15 16 17 19 18 20
# overlap 0.829 0.999 1.000 0.997 0.994 0.999 0.967 0.981 0.994 0.983
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 31
# overlap 0.965 0.991 0.991 0.992 0.996 0.993 0.985 0.980 0.972 0.975
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 30 32 33 34 35 37 36 38 39 40
# overlap 0.978 0.987 0.999 0.996 0.997 0.997 1.000 0.998 0.962 0.961
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 50
# overlap 0.993 0.980 0.998 0.990 0.952 0.987 0.967 0.988 0.790 0.807
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 51 52 54 53 55 56 57 58 59 60
# overlap 0.986 0.986 0.755 0.789 0.997 0.999 1.000 0.998 0.997 0.932
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 0.931 0.998 0.997 0.998 0.998 0.999 0.999 0.996 0.996 1.000
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 1.000 0.999 0.998 0.998 1.000 1.000 0.999 1.000 0.999 1.000
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 86 87 88 89 91
# overlap 0.999 1.000 0.999 0.999 1.000 0.975 1.000 0.972 0.996 0.988
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 90 92 93 94 95 96 97 98 99 100
# overlap 0.993 0.990 0.991 0.948 0.953 0.993 0.999 1.000 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 105 106 107 108 109 110
# overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
#
#
# alpha 111 112 113
# beta 111 112 113
# overlap 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = 0.00422947 y = -0.00875175 z = 0.00280252
#
# moments of inertia (a.u.)
# ------------------
# 462.351588378201 54.474185839726 179.854320828600
# 54.474185839726 556.940052190100 -96.556007120105
# 179.854320828600 -96.556007120105 150.210208268754
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
#
# 1 1 0 0 -0.198936 1.087059 -0.077204 -1.208791
# 1 0 1 0 0.298122 -0.037469 -0.251317 0.586909
# 1 0 0 1 -0.169398 0.536641 0.042768 -0.748808
#
# 2 2 0 0 -22.952793 -44.620282 -40.758250 62.425739
# 2 1 1 0 -0.857068 13.539068 14.194255 -28.590391
# 2 1 0 1 0.470536 42.945788 43.107729 -85.582981
# 2 0 2 0 -23.284314 -19.982221 -18.465280 15.163187
# 2 0 1 1 -0.454380 -23.364539 -22.665341 45.575500
# 2 0 0 2 -23.208172 -119.365899 -116.274288 212.432016
#
# Line search:
# step= 1.00 grad=-3.8D-03 hess= 1.0D-03 energy= -959.110111 mode=downhill
# new step= 1.87 predicted energy= -959.110867
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
# --------
# 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 -0.68934472 0.08803513 -0.34129820
# 2 Cl 17.0000 0.72580302 -0.33695227 -1.24785144
# 3 H 1.0000 -1.17899962 0.92806029 -0.76457683
# 4 Cl 17.0000 -0.48339966 0.28543685 1.36977036
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 124.7928135880
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -2.2567311210 1.0970028214 -1.3979138774
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 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
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 4
# No. of electrons : 41
# Alpha electrons : 21
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 113
# number of shells: 47
# 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 10.0 434
# Cl 1.00 88 12.0 590
# H 0.35 45 11.0 434
# Grid pruning is: on
# Number of quadrature shells: 270
# 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=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 70.8
# Time prior to 1st pass: 70.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255034
# Stack Space remaining (MW): 62.26 62258100
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -959.1100453346 -1.08D+03 3.59D-04 8.39D-04 74.4
# 3.29D-04 7.87D-04
# d= 0,ls=0.0,diis 2 -959.1106286835 -5.83D-04 1.72D-04 2.09D-04 78.0
# 1.37D-04 1.79D-04
# d= 0,ls=0.0,diis 3 -959.1106171020 1.16D-05 8.54D-05 2.29D-04 81.5
# 7.96D-05 2.16D-04
# d= 0,ls=0.0,diis 4 -959.1107338760 -1.17D-04 2.12D-05 2.94D-06 85.1
# 1.86D-05 2.58D-06
# d= 0,ls=0.0,diis 5 -959.1107351741 -1.30D-06 6.56D-06 1.59D-07 88.7
# 4.36D-06 1.61D-07
# d= 0,ls=0.0,diis 6 -959.1107352735 -9.94D-08 2.00D-06 1.25D-08 92.3
# 1.04D-06 1.25D-08
#
#
# Total DFT energy = -959.110735273487
# One electron energy = -1570.285085770424
# Coulomb energy = 548.631058114335
# Exchange-Corr. energy = -62.249521205386
# Nuclear repulsion energy = 124.792813587988
#
# Numeric. integr. density = 40.999999606831
#
# Total iterative time = 21.5s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015847D+02
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653935 2 Cl s 30 0.411632 2 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015844D+02
# MO Center= -4.8D-01, 2.9D-01, 1.4D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653935 4 Cl s 77 0.411632 4 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.030614D+01
# MO Center= -6.9D-01, 8.8D-02, -3.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565053 1 C s 2 0.453677 1 C s
# 10 0.058234 1 C s 6 0.029242 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.498226D+00
# MO Center= 7.2D-01, -3.4D-01, -1.2D+00, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.612260 2 Cl s 32 0.500837 2 Cl s
# 31 -0.327291 2 Cl s 30 -0.121776 2 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.497962D+00
# MO Center= -4.8D-01, 2.9D-01, 1.4D+00, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.612260 4 Cl s 79 0.500837 4 Cl s
# 78 -0.327291 4 Cl s 77 -0.121776 4 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.262418D+00
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.037137 2 Cl px 38 -0.644114 2 Cl pz
# 39 0.280444 2 Cl px 37 -0.175701 2 Cl py
# 41 -0.174173 2 Cl pz 40 -0.047518 2 Cl py
# 42 0.044543 2 Cl px 44 -0.027692 2 Cl pz
#
# Vector 7 Occ=1.000000D+00 E=-7.262151D+00
# MO Center= -4.8D-01, 2.9D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.190648 4 Cl pz 88 0.321959 4 Cl pz
# 84 0.261028 4 Cl py 83 0.188759 4 Cl px
# 87 0.070577 4 Cl py 86 0.051037 4 Cl px
# 91 0.051179 4 Cl pz
#
# Vector 8 Occ=1.000000D+00 E=-7.254416D+00
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.123202 2 Cl py 36 0.393097 2 Cl px
# 38 0.326390 2 Cl pz 40 0.303628 2 Cl py
# 39 0.106257 2 Cl px 41 0.088235 2 Cl pz
# 43 0.047469 2 Cl py
#
# Vector 9 Occ=1.000000D+00 E=-7.254152D+00
# MO Center= -4.8D-01, 2.9D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 0.969152 4 Cl py 83 0.692528 4 Cl px
# 85 -0.322163 4 Cl pz 87 0.261982 4 Cl py
# 86 0.187205 4 Cl px 88 -0.087095 4 Cl pz
# 90 0.040929 4 Cl py 89 0.029258 4 Cl px
#
# Vector 10 Occ=1.000000D+00 E=-7.252335D+00
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.000468 2 Cl pz 36 0.540056 2 Cl px
# 37 -0.479740 2 Cl py 41 0.270439 2 Cl pz
# 39 0.145985 2 Cl px 40 -0.129680 2 Cl py
# 44 0.042202 2 Cl pz
#
# Vector 11 Occ=1.000000D+00 E=-7.252072D+00
# MO Center= -4.8D-01, 2.9D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.003726 4 Cl px 84 -0.717828 4 Cl py
# 86 0.271321 4 Cl px 87 -0.194038 4 Cl py
# 89 0.042345 4 Cl px 90 -0.030271 4 Cl py
#
# Vector 12 Occ=1.000000D+00 E=-9.276141D-01
# MO Center= -1.4D-01, 3.7D-02, -8.0D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.413891 2 Cl s 81 0.411072 4 Cl s
# 6 0.294865 1 C s 33 -0.231154 2 Cl s
# 80 -0.229588 4 Cl s 35 0.150749 2 Cl s
# 82 0.149687 4 Cl s 32 -0.127102 2 Cl s
# 79 -0.126254 4 Cl s 2 -0.102225 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.549734D-01
# MO Center= 4.5D-03, -5.8D-03, 9.3D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.509763 2 Cl s 81 -0.511982 4 Cl s
# 33 -0.281872 2 Cl s 80 0.283127 4 Cl s
# 35 0.189151 2 Cl s 82 -0.190054 4 Cl s
# 32 -0.154968 2 Cl s 79 0.155665 4 Cl s
# 9 -0.092479 1 C pz 31 0.075834 2 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.582690D-01
# MO Center= -3.9D-01, 2.2D-01, -2.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.432073 1 C s 34 -0.296121 2 Cl s
# 81 -0.296280 4 Cl s 35 -0.168797 2 Cl s
# 82 -0.168943 4 Cl s 33 0.165680 2 Cl s
# 80 0.165790 4 Cl s 68 0.139697 3 H s
# 2 -0.135479 1 C s 10 0.129961 1 C s
#
# Vector 15 Occ=1.000000D+00 E=-4.964651D-01
# MO Center= -3.9D-01, 2.0D-01, -2.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 -0.204025 2 Cl pz 8 0.187691 1 C py
# 94 0.185127 4 Cl pz 68 0.182918 3 H s
# 7 -0.158146 1 C px 93 0.136168 4 Cl py
# 38 0.132740 2 Cl pz 67 0.131574 3 H s
# 4 0.129766 1 C py 45 0.122286 2 Cl px
#
# Vector 16 Occ=1.000000D+00 E=-4.722761D-01
# MO Center= -2.6D-02, 4.4D-03, -3.9D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.304601 4 Cl pz 45 0.296535 2 Cl px
# 9 0.226456 1 C pz 85 0.201040 4 Cl pz
# 36 -0.193657 2 Cl px 91 -0.149653 4 Cl pz
# 42 0.143592 2 Cl px 82 -0.143220 4 Cl s
# 35 0.141489 2 Cl s 5 0.140373 1 C pz
#
# Vector 17 Occ=1.000000D+00 E=-4.237470D-01
# MO Center= -2.4D-01, -3.8D-02, -1.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.255494 2 Cl py 92 0.209888 4 Cl px
# 93 0.195979 4 Cl py 8 0.176670 1 C py
# 7 0.169582 1 C px 37 -0.159183 2 Cl py
# 47 0.140221 2 Cl pz 11 0.134477 1 C px
# 83 -0.132571 4 Cl px 49 0.125381 2 Cl py
#
# Vector 18 Occ=1.000000D+00 E=-3.522035D-01
# MO Center= 1.0D-01, -2.6D-02, 4.9D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.397949 2 Cl py 93 -0.391835 4 Cl py
# 37 -0.246830 2 Cl py 49 0.246638 2 Cl py
# 84 0.242251 4 Cl py 96 -0.242920 4 Cl py
# 43 0.187426 2 Cl py 90 -0.183766 4 Cl py
# 92 -0.106076 4 Cl px 45 0.093766 2 Cl px
#
# Vector 19 Occ=1.000000D+00 E=-3.430383D-01
# MO Center= 2.9D-02, 6.2D-03, 5.0D-03, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.291701 4 Cl px 45 0.247999 2 Cl px
# 47 0.227489 2 Cl pz 93 -0.218760 4 Cl py
# 46 -0.190613 2 Cl py 95 0.186668 4 Cl px
# 83 -0.181548 4 Cl px 36 -0.155509 2 Cl px
# 50 0.154335 2 Cl pz 48 0.148024 2 Cl px
#
# Vector 20 Occ=1.000000D+00 E=-3.327924D-01
# MO Center= 6.5D-02, -1.2D-02, 4.9D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.394064 2 Cl pz 92 -0.385686 4 Cl px
# 50 0.254259 2 Cl pz 95 -0.255109 4 Cl px
# 38 -0.244021 2 Cl pz 83 0.235269 4 Cl px
# 44 0.185796 2 Cl pz 89 -0.178325 4 Cl px
# 45 0.140976 2 Cl px 94 0.125884 4 Cl pz
#
# Vector 21 Occ=1.000000D+00 E=-2.477383D-01
# MO Center= -3.8D-01, -5.1D-02, -1.7D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.286049 1 C py 12 0.285618 1 C py
# 93 -0.250621 4 Cl py 46 -0.237316 2 Cl py
# 10 -0.229170 1 C s 96 -0.201215 4 Cl py
# 49 -0.196970 2 Cl py 11 0.192548 1 C px
# 4 0.190441 1 C py 7 0.185440 1 C px
#
# Vector 22 Occ=0.000000D+00 E=-2.649235D-02
# MO Center= -3.2D-01, 1.9D-01, -1.9D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.476128 1 C s 51 -1.450638 2 Cl s
# 98 -1.453697 4 Cl s 10 1.164815 1 C s
# 70 -0.951730 3 H s 101 0.616108 4 Cl pz
# 15 0.598424 1 C px 52 0.420408 2 Cl px
# 54 -0.406470 2 Cl pz 97 0.390957 4 Cl pz
#
# Vector 23 Occ=0.000000D+00 E=-1.337549D-03
# MO Center= -6.8D-01, 1.1D+00, -5.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.651331 3 H s 51 -0.933622 2 Cl s
# 98 -0.930883 4 Cl s 15 0.923948 1 C px
# 16 -0.879995 1 C py 17 0.633523 1 C pz
# 101 0.548579 4 Cl pz 54 -0.449783 2 Cl pz
# 52 0.404658 2 Cl px 69 0.280894 3 H s
#
# Vector 24 Occ=0.000000D+00 E= 1.342215D-02
# MO Center= 1.9D-01, 1.5D-02, 6.8D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.454644 2 Cl s 98 -2.433919 4 Cl s
# 17 1.906712 1 C pz 101 1.215277 4 Cl pz
# 52 -1.122540 2 Cl px 15 -0.885651 1 C px
# 54 0.529463 2 Cl pz 16 0.453039 1 C py
# 99 0.310236 4 Cl px 13 0.298948 1 C pz
#
# Vector 25 Occ=0.000000D+00 E= 4.052809D-02
# MO Center= 8.0D-02, -1.4D-01, 7.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.641443 1 C s 70 -2.216544 3 H s
# 10 -1.699114 1 C s 98 -1.600011 4 Cl s
# 51 -1.585777 2 Cl s 101 1.038096 4 Cl pz
# 52 0.918454 2 Cl px 15 0.592683 1 C px
# 69 -0.467412 3 H s 53 -0.440036 2 Cl py
#
# Vector 26 Occ=0.000000D+00 E= 5.456144D-02
# MO Center= -6.6D-01, 2.5D-01, -3.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.239689 1 C s 51 -1.877436 2 Cl s
# 98 -1.878979 4 Cl s 15 1.414561 1 C px
# 17 0.602413 1 C pz 52 0.555237 2 Cl px
# 101 0.461894 4 Cl pz 100 0.451929 4 Cl py
# 53 0.276809 2 Cl py 54 -0.276666 2 Cl pz
#
# Vector 27 Occ=0.000000D+00 E= 6.146629D-02
# MO Center= -8.5D-01, 2.4D-01, -4.5D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 0.990489 1 C pz 51 0.836234 2 Cl s
# 98 -0.823707 4 Cl s 54 0.744681 2 Cl pz
# 13 -0.671085 1 C pz 97 -0.595375 4 Cl pz
# 101 0.534176 4 Cl pz 50 -0.471636 2 Cl pz
# 15 -0.464053 1 C px 99 -0.459669 4 Cl px
#
# Vector 28 Occ=0.000000D+00 E= 8.418797D-02
# MO Center= -1.8D-01, -2.1D-01, -3.1D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.844840 1 C s 51 -4.829089 2 Cl s
# 98 -4.825060 4 Cl s 15 3.517222 1 C px
# 17 1.697268 1 C pz 54 -1.126447 2 Cl pz
# 99 -0.998832 4 Cl px 10 -0.831507 1 C s
# 101 0.691549 4 Cl pz 53 -0.434482 2 Cl py
#
# Vector 29 Occ=0.000000D+00 E= 8.945235D-02
# MO Center= -6.8D-02, -3.2D-01, 3.7D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.061471 1 C pz 53 -0.972272 2 Cl py
# 101 -0.973442 4 Cl pz 51 0.719553 2 Cl s
# 98 -0.689639 4 Cl s 100 0.637159 4 Cl py
# 97 0.613811 4 Cl pz 52 0.538264 2 Cl px
# 48 -0.525250 2 Cl px 15 -0.503384 1 C px
#
# Vector 30 Occ=0.000000D+00 E= 9.168800D-02
# MO Center= 5.5D-02, 2.2D-01, -2.7D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.104729 4 Cl py 53 -0.977650 2 Cl py
# 17 -0.863648 1 C pz 51 -0.832506 2 Cl s
# 98 0.821850 4 Cl s 52 -0.657374 2 Cl px
# 48 0.479163 2 Cl px 99 0.407070 4 Cl px
# 15 0.403091 1 C px 96 -0.392693 4 Cl py
#
# Vector 31 Occ=0.000000D+00 E= 9.210686D-02
# MO Center= -8.9D-02, 2.4D-01, -9.5D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 1.943256 3 H s 14 -1.469753 1 C s
# 100 -1.203716 4 Cl py 10 1.013618 1 C s
# 53 -0.953307 2 Cl py 54 0.879181 2 Cl pz
# 16 0.714564 1 C py 51 -0.640878 2 Cl s
# 98 -0.621681 4 Cl s 50 -0.522142 2 Cl pz
#
# Vector 32 Occ=0.000000D+00 E= 1.024612D-01
# MO Center= -4.5D-01, -7.0D-01, -4.6D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.642838 1 C py 53 -1.193154 2 Cl py
# 100 -0.834609 4 Cl py 101 0.830728 4 Cl pz
# 99 -0.708718 4 Cl px 54 -0.684215 2 Cl pz
# 97 -0.581043 4 Cl pz 15 0.573315 1 C px
# 10 -0.496025 1 C s 50 0.493762 2 Cl pz
#
# Vector 33 Occ=0.000000D+00 E= 1.217892D-01
# MO Center= 4.9D-01, -1.3D-01, 2.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.914393 1 C pz 99 2.002557 4 Cl px
# 54 -1.774100 2 Cl pz 15 -1.347248 1 C px
# 98 -1.258653 4 Cl s 51 1.241803 2 Cl s
# 52 -1.083752 2 Cl px 16 0.697943 1 C py
# 100 -0.526231 4 Cl py 48 0.434185 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.272342D-01
# MO Center= -1.3D+00, 1.2D+00, -9.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 7.152585 3 H s 14 -5.535155 1 C s
# 16 -3.640143 1 C py 15 2.090961 1 C px
# 17 1.828926 1 C pz 10 1.642622 1 C s
# 51 -1.605252 2 Cl s 98 -1.601473 4 Cl s
# 35 1.078228 2 Cl s 82 1.076544 4 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.418645D-01
# MO Center= -2.0D-01, -4.6D-02, -8.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 24.215146 1 C s 51 -11.622435 2 Cl s
# 98 -11.612793 4 Cl s 101 4.080368 4 Cl pz
# 15 3.477143 1 C px 52 3.265210 2 Cl px
# 70 -2.437158 3 H s 54 -2.270337 2 Cl pz
# 35 2.123128 2 Cl s 82 2.123248 4 Cl s
#
# Vector 36 Occ=0.000000D+00 E= 1.698166D-01
# MO Center= -5.1D-01, 7.8D-01, -4.2D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.845200 1 C s 69 -4.855610 3 H s
# 98 -4.091465 4 Cl s 16 3.775649 1 C py
# 51 -3.740946 2 Cl s 70 -3.197340 3 H s
# 10 2.782505 1 C s 53 -1.306122 2 Cl py
# 101 1.202455 4 Cl pz 12 1.120254 1 C py
#
# Vector 37 Occ=0.000000D+00 E= 1.734470D-01
# MO Center= -5.9D-01, 6.8D-02, -2.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 13.326903 2 Cl s 98 -13.204881 4 Cl s
# 17 7.969206 1 C pz 101 4.109064 4 Cl pz
# 52 -4.060600 2 Cl px 15 -3.692841 1 C px
# 35 -3.013914 2 Cl s 82 3.019259 4 Cl s
# 16 1.848266 1 C py 99 1.505092 4 Cl px
#
# Vector 38 Occ=0.000000D+00 E= 3.339725D-01
# MO Center= 1.4D-01, 2.8D-02, 5.9D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.122008 1 C s 51 -3.347091 2 Cl s
# 98 -3.345988 4 Cl s 69 -1.865507 3 H s
# 35 1.826269 2 Cl s 82 1.820630 4 Cl s
# 101 1.675986 4 Cl pz 52 1.397941 2 Cl px
# 16 1.005241 1 C py 10 0.976509 1 C s
#
# Vector 39 Occ=0.000000D+00 E= 3.530649D-01
# MO Center= -5.2D-02, 1.3D-01, -5.4D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -0.899259 4 Cl s 35 0.887199 2 Cl s
# 62 -0.660325 2 Cl dxy 112 0.660850 4 Cl dyz
# 101 -0.602573 4 Cl pz 97 0.574352 4 Cl pz
# 48 -0.547742 2 Cl px 98 0.532903 4 Cl s
# 54 -0.508690 2 Cl pz 51 -0.501858 2 Cl s
#
# Vector 40 Occ=0.000000D+00 E= 3.691843D-01
# MO Center= -8.1D-02, -8.5D-02, -1.8D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.549606 2 Cl s 82 -1.548740 4 Cl s
# 97 1.350144 4 Cl pz 101 -1.284920 4 Cl pz
# 54 -1.241990 2 Cl pz 50 0.960402 2 Cl pz
# 17 0.909763 1 C pz 48 -0.842535 2 Cl px
# 99 0.610831 4 Cl px 52 0.555726 2 Cl px
#
# Vector 41 Occ=0.000000D+00 E= 3.834421D-01
# MO Center= -1.5D-01, -2.5D-01, -1.9D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.182909 1 C s 14 -5.277797 1 C s
# 6 -3.354168 1 C s 98 1.945346 4 Cl s
# 51 1.935204 2 Cl s 27 -1.802339 1 C dyy
# 24 -1.769002 1 C dxx 29 -1.674577 1 C dzz
# 97 1.676929 4 Cl pz 35 -1.662191 2 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.117178D-01
# MO Center= -2.1D-02, -1.4D-01, 1.1D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.515730 1 C s 14 -3.986305 1 C s
# 70 2.605029 3 H s 16 -2.287696 1 C py
# 69 1.644178 3 H s 6 -1.531962 1 C s
# 53 1.082722 2 Cl py 49 -1.045607 2 Cl py
# 97 1.041338 4 Cl pz 100 1.037256 4 Cl py
#
# Vector 43 Occ=0.000000D+00 E= 4.139681D-01
# MO Center= 6.3D-02, -5.9D-02, 3.8D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.848224 1 C pz 97 1.600365 4 Cl pz
# 48 -1.215464 2 Cl px 50 0.940419 2 Cl pz
# 11 -0.852420 1 C px 63 -0.698487 2 Cl dxz
# 51 0.578272 2 Cl s 82 -0.562147 4 Cl s
# 35 0.554289 2 Cl s 98 -0.506207 4 Cl s
#
# Vector 44 Occ=0.000000D+00 E= 4.172682D-01
# MO Center= 2.0D-01, -4.7D-02, 1.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 0.984547 2 Cl px 96 0.896686 4 Cl py
# 35 -0.787407 2 Cl s 82 -0.785943 4 Cl s
# 97 0.706482 4 Cl pz 49 0.628548 2 Cl py
# 100 -0.617859 4 Cl py 52 -0.604320 2 Cl px
# 109 0.565657 4 Cl dxy 15 0.548324 1 C px
#
# Vector 45 Occ=0.000000D+00 E= 4.234272D-01
# MO Center= -6.9D-02, 4.3D-01, -1.4D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.611693 1 C s 51 -4.070810 2 Cl s
# 98 -4.089737 4 Cl s 70 -2.753853 3 H s
# 69 -2.477455 3 H s 16 2.186408 1 C py
# 15 1.233895 1 C px 97 0.914155 4 Cl pz
# 48 0.829938 2 Cl px 101 0.765966 4 Cl pz
#
# Vector 46 Occ=0.000000D+00 E= 4.346249D-01
# MO Center= 1.1D-01, 5.5D-02, 3.2D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 -1.034123 4 Cl py 49 0.971267 2 Cl py
# 98 0.823274 4 Cl s 100 0.826687 4 Cl py
# 53 -0.779325 2 Cl py 95 0.739455 4 Cl px
# 51 -0.735710 2 Cl s 17 -0.717577 1 C pz
# 50 -0.705059 2 Cl pz 99 -0.696759 4 Cl px
#
# Vector 47 Occ=0.000000D+00 E= 4.348882D-01
# MO Center= 4.4D-01, -4.6D-03, 2.0D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.553064 1 C s 35 2.400448 2 Cl s
# 82 2.396651 4 Cl s 51 -1.807771 2 Cl s
# 98 -1.793724 4 Cl s 10 1.577860 1 C s
# 95 1.284872 4 Cl px 50 1.275205 2 Cl pz
# 54 -1.085817 2 Cl pz 101 1.026203 4 Cl pz
#
# Vector 48 Occ=0.000000D+00 E= 4.420296D-01
# MO Center= 2.7D-01, -6.1D-02, 1.5D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.477395 2 Cl px 95 -1.416282 4 Cl px
# 99 1.222537 4 Cl px 52 -1.080897 2 Cl px
# 13 -0.799370 1 C pz 17 0.683893 1 C pz
# 97 -0.656044 4 Cl pz 54 -0.614845 2 Cl pz
# 65 -0.577428 2 Cl dyz 92 0.548306 4 Cl px
#
# Vector 49 Occ=0.000000D+00 E= 4.510093D-01
# MO Center= -2.5D-01, -2.2D-02, -1.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 -0.824783 3 H s 10 0.789628 1 C s
# 96 -0.722160 4 Cl py 11 -0.631899 1 C px
# 16 0.630221 1 C py 48 -0.580174 2 Cl px
# 51 0.554024 2 Cl s 98 0.542176 4 Cl s
# 49 -0.535726 2 Cl py 6 -0.519875 1 C s
#
# Vector 50 Occ=0.000000D+00 E= 4.667595D-01
# MO Center= -5.6D-01, 8.2D-02, -2.7D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 -4.341990 1 C s 10 4.104576 1 C s
# 70 2.997036 3 H s 6 -1.940323 1 C s
# 69 1.905223 3 H s 35 1.750317 2 Cl s
# 82 1.747891 4 Cl s 16 -1.299207 1 C py
# 27 -1.234752 1 C dyy 29 -1.041840 1 C dzz
#
# Vector 51 Occ=0.000000D+00 E= 4.828414D-01
# MO Center= 1.3D-01, 2.7D-01, 1.9D-03, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.463924 2 Cl s 98 -3.470072 4 Cl s
# 82 1.644353 4 Cl s 35 -1.623656 2 Cl s
# 17 1.425305 1 C pz 13 1.093173 1 C pz
# 96 1.067063 4 Cl py 101 0.945984 4 Cl pz
# 53 0.819488 2 Cl py 49 -0.762364 2 Cl py
#
# Vector 52 Occ=0.000000D+00 E= 4.901734D-01
# MO Center= -5.8D-02, -3.3D-01, 5.2D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 4.158155 2 Cl s 98 -4.144602 4 Cl s
# 35 -1.949616 2 Cl s 82 1.951886 4 Cl s
# 17 1.730701 1 C pz 13 1.338819 1 C pz
# 52 -1.171151 2 Cl px 49 1.057072 2 Cl py
# 101 1.002044 4 Cl pz 97 0.890319 4 Cl pz
#
# Vector 53 Occ=0.000000D+00 E= 5.195618D-01
# MO Center= -1.0D+00, -1.3D-01, -4.4D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.666272 1 C s 10 -3.780861 1 C s
# 51 -3.738531 2 Cl s 98 -3.745738 4 Cl s
# 35 2.941570 2 Cl s 82 2.949146 4 Cl s
# 70 -1.677219 3 H s 11 1.465700 1 C px
# 6 1.284559 1 C s 52 1.216707 2 Cl px
#
# Vector 54 Occ=0.000000D+00 E= 5.306994D-01
# MO Center= -1.0D+00, 9.6D-01, -6.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.276522 1 C s 69 -4.899387 3 H s
# 82 -2.358969 4 Cl s 6 -2.346656 1 C s
# 35 -2.356311 2 Cl s 12 2.168369 1 C py
# 24 -1.335685 1 C dxx 29 -1.332964 1 C dzz
# 70 1.010012 3 H s 27 -0.852855 1 C dyy
#
# Vector 55 Occ=0.000000D+00 E= 5.911082D-01
# MO Center= -4.1D-01, 2.0D-02, -1.9D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.679302 1 C s 82 7.986795 4 Cl s
# 35 7.875128 2 Cl s 98 -6.457378 4 Cl s
# 51 -6.370486 2 Cl s 10 -4.570404 1 C s
# 81 -2.769535 4 Cl s 34 -2.728062 2 Cl s
# 15 2.323499 1 C px 101 1.995149 4 Cl pz
#
# Vector 56 Occ=0.000000D+00 E= 5.968437D-01
# MO Center= 2.2D-02, -2.1D-02, 2.2D-03, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.797870 2 Cl s 82 -7.656974 4 Cl s
# 51 -6.150004 2 Cl s 98 6.029331 4 Cl s
# 17 -3.029050 1 C pz 34 -2.831613 2 Cl s
# 81 2.782844 4 Cl s 101 -1.952146 4 Cl pz
# 61 -1.762454 2 Cl dxx 113 1.637463 4 Cl dzz
#
# Vector 57 Occ=0.000000D+00 E= 6.719597D-01
# MO Center= -3.5D-01, 1.3D-01, -2.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.857889 2 Cl s 82 -4.839737 4 Cl s
# 51 -3.885166 2 Cl s 98 3.866588 4 Cl s
# 17 -2.719902 1 C pz 13 2.436208 1 C pz
# 34 -1.543125 2 Cl s 81 1.537690 4 Cl s
# 52 1.501571 2 Cl px 48 -1.278700 2 Cl px
#
# Vector 58 Occ=0.000000D+00 E= 7.203155D-01
# MO Center= -2.4D-01, 2.8D-01, -1.8D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.497974 1 C s 14 -2.919096 1 C s
# 12 1.951113 1 C py 6 -1.642115 1 C s
# 68 -1.487714 3 H s 70 1.345497 3 H s
# 16 -1.292480 1 C py 27 -0.842003 1 C dyy
# 112 0.843086 4 Cl dyz 24 -0.747611 1 C dxx
#
# Vector 59 Occ=0.000000D+00 E= 7.771487D-01
# MO Center= -2.0D-01, 6.0D-02, -1.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.805878 1 C s 82 2.571602 4 Cl s
# 35 2.514820 2 Cl s 68 1.560265 3 H s
# 98 -1.441080 4 Cl s 51 -1.412314 2 Cl s
# 12 -1.371290 1 C py 81 -1.095610 4 Cl s
# 34 -1.077636 2 Cl s 70 -0.933139 3 H s
#
# Vector 60 Occ=0.000000D+00 E= 8.268626D-01
# MO Center= -4.7D-03, -1.5D-02, -3.3D-04, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.222670 2 Cl s 82 -6.245216 4 Cl s
# 51 -2.518885 2 Cl s 98 2.529340 4 Cl s
# 34 -2.483463 2 Cl s 81 2.489725 4 Cl s
# 111 1.708596 4 Cl dyy 64 -1.685426 2 Cl dyy
# 97 1.651912 4 Cl pz 108 1.521379 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.442307D-01
# MO Center= -7.8D-01, 2.5D-01, -4.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.621255 1 C pz 82 -1.288854 4 Cl s
# 35 1.264348 2 Cl s 76 -0.846740 3 H pz
# 11 -0.736469 1 C px 28 -0.712093 1 C dyz
# 17 -0.620138 1 C pz 98 0.611640 4 Cl s
# 51 -0.601490 2 Cl s 112 -0.571666 4 Cl dyz
#
# Vector 62 Occ=0.000000D+00 E= 9.077775D-01
# MO Center= -3.8D-01, 3.0D-01, -2.5D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.628136 1 C s 35 -7.013740 2 Cl s
# 82 -6.965148 4 Cl s 14 -4.541213 1 C s
# 11 2.511169 1 C px 6 -2.330473 1 C s
# 34 2.273882 2 Cl s 51 2.273304 2 Cl s
# 81 2.257402 4 Cl s 98 2.259974 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 1.017684D+00
# MO Center= -5.8D-01, 2.7D-01, -3.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.081190 1 C s 10 -2.557350 1 C s
# 68 2.165643 3 H s 25 2.029001 1 C dxy
# 11 1.216083 1 C px 70 -1.087780 3 H s
# 28 1.082091 1 C dyz 82 1.083924 4 Cl s
# 35 1.073197 2 Cl s 69 -0.871604 3 H s
#
# Vector 64 Occ=0.000000D+00 E= 1.138287D+00
# MO Center= -5.6D-01, 1.4D-01, -2.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.371706 1 C s 82 -3.821530 4 Cl s
# 35 -3.787392 2 Cl s 14 -3.640395 1 C s
# 27 -2.827557 1 C dyy 51 1.921200 2 Cl s
# 98 1.926812 4 Cl s 6 -1.842232 1 C s
# 11 1.806724 1 C px 68 1.599921 3 H s
#
# Vector 65 Occ=0.000000D+00 E= 1.170611D+00
# MO Center= -5.1D-01, 2.4D-02, -2.5D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.673243 1 C s 35 -2.816595 2 Cl s
# 82 -2.766329 4 Cl s 26 -2.314031 1 C dxz
# 6 -2.036392 1 C s 27 -1.968633 1 C dyy
# 24 -1.925400 1 C dxx 68 1.718830 3 H s
# 69 -1.458547 3 H s 28 1.369521 1 C dyz
#
# Vector 66 Occ=0.000000D+00 E= 1.217582D+00
# MO Center= -6.0D-01, 9.5D-02, -3.0D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 4.060795 1 C pz 35 3.988712 2 Cl s
# 82 -3.989555 4 Cl s 26 2.481506 1 C dxz
# 11 -1.880822 1 C px 97 1.527685 4 Cl pz
# 29 1.500871 1 C dzz 24 -1.481844 1 C dxx
# 48 -1.397261 2 Cl px 94 1.289793 4 Cl pz
#
# Vector 67 Occ=0.000000D+00 E= 1.249840D+00
# MO Center= -7.9D-01, 3.3D-01, -4.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 2.400101 1 C dyz 82 -1.554336 4 Cl s
# 35 1.539896 2 Cl s 76 -1.530481 3 H pz
# 13 1.513615 1 C pz 25 -1.351007 1 C dxy
# 29 -0.907284 1 C dzz 112 0.882078 4 Cl dyz
# 74 0.711932 3 H px 11 -0.692193 1 C px
#
# Vector 68 Occ=0.000000D+00 E= 1.367962D+00
# MO Center= -7.7D-01, -3.0D-02, -3.5D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.503106 1 C s 6 -4.521030 1 C s
# 68 4.349787 3 H s 14 -3.999950 1 C s
# 27 -3.834896 1 C dyy 29 -3.562891 1 C dzz
# 24 -3.242341 1 C dxx 75 -2.220987 3 H py
# 69 1.910944 3 H s 25 1.802814 1 C dxy
#
# Vector 69 Occ=0.000000D+00 E= 1.456199D+00
# MO Center= -1.1D+00, 6.6D-01, -6.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.322375 1 C s 68 -2.855898 3 H s
# 69 -2.869814 3 H s 29 -2.757752 1 C dzz
# 24 -2.330874 1 C dxx 12 1.760993 1 C py
# 75 1.575763 3 H py 14 -1.513163 1 C s
# 70 1.404723 3 H s 11 -1.349326 1 C px
#
# Vector 70 Occ=0.000000D+00 E= 1.732480D+00
# MO Center= 1.4D-01, -3.5D-02, 7.6D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.554731 2 Cl s 82 -11.565544 4 Cl s
# 51 -5.013249 2 Cl s 98 5.009992 4 Cl s
# 61 -3.610087 2 Cl dxx 64 -3.601649 2 Cl dyy
# 111 3.598153 4 Cl dyy 113 3.608290 4 Cl dzz
# 108 3.577201 4 Cl dxx 66 -3.558825 2 Cl dzz
#
# Vector 71 Occ=0.000000D+00 E= 1.747938D+00
# MO Center= 1.1D-01, -3.8D-02, 5.8D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.289500 2 Cl s 82 11.264531 4 Cl s
# 14 7.129165 1 C s 10 -5.257682 1 C s
# 51 -4.475431 2 Cl s 98 -4.459769 4 Cl s
# 113 -3.638758 4 Cl dzz 61 -3.590429 2 Cl dxx
# 66 -3.544504 2 Cl dzz 64 -3.468618 2 Cl dyy
#
# Vector 72 Occ=0.000000D+00 E= 2.211853D+00
# MO Center= 2.4D-02, -2.2D-02, 1.1D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.758848 1 C s 46 1.355675 2 Cl py
# 93 1.298862 4 Cl py 43 -1.266098 2 Cl py
# 90 -1.210088 4 Cl py 10 -1.134023 1 C s
# 49 -0.742221 2 Cl py 96 -0.741592 4 Cl py
# 70 -0.652739 3 H s 37 0.498868 2 Cl py
#
# Vector 73 Occ=0.000000D+00 E= 2.220867D+00
# MO Center= 1.1D-01, -2.4D-02, 6.1D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.451861 4 Cl px 89 1.352336 4 Cl px
# 47 1.184318 2 Cl pz 44 -1.058330 2 Cl pz
# 95 0.976081 4 Cl px 42 -0.775975 2 Cl px
# 45 0.774446 2 Cl px 50 -0.706207 2 Cl pz
# 35 0.653897 2 Cl s 82 -0.654422 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 2.261375D+00
# MO Center= 2.3D-01, 1.2D-02, 9.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.429639 4 Cl py 90 -1.271849 4 Cl py
# 46 -1.180639 2 Cl py 43 1.070406 2 Cl py
# 96 -0.827058 4 Cl py 47 0.762570 2 Cl pz
# 49 0.702147 2 Cl py 44 -0.649422 2 Cl pz
# 84 0.492480 4 Cl py 103 -0.482871 4 Cl dxy
#
# Vector 75 Occ=0.000000D+00 E= 2.269294D+00
# MO Center= 1.3D-01, 1.7D-03, 6.4D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.257755 4 Cl px 89 -1.142246 4 Cl px
# 47 1.084159 2 Cl pz 44 -1.021017 2 Cl pz
# 14 -0.758968 1 C s 45 0.757302 2 Cl px
# 95 -0.698502 4 Cl px 42 -0.644108 2 Cl px
# 50 -0.635876 2 Cl pz 93 -0.484312 4 Cl py
#
# Vector 76 Occ=0.000000D+00 E= 2.317497D+00
# MO Center= 1.0D-01, -6.7D-02, 5.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.261806 4 Cl pz 45 -1.060827 2 Cl px
# 91 -1.026360 4 Cl pz 42 0.868650 2 Cl px
# 13 0.746426 1 C pz 46 0.718391 2 Cl py
# 97 -0.609557 4 Cl pz 43 -0.604569 2 Cl py
# 57 -0.519154 2 Cl dxz 48 0.468387 2 Cl px
#
# Vector 77 Occ=0.000000D+00 E= 2.327227D+00
# MO Center= 1.7D-01, -4.3D-02, 8.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 0.872159 1 C s 105 0.694043 4 Cl dyy
# 45 0.658271 2 Cl px 58 0.613456 2 Cl dyy
# 59 -0.595912 2 Cl dyz 51 -0.564642 2 Cl s
# 98 -0.565424 4 Cl s 42 -0.546567 2 Cl px
# 111 -0.507397 4 Cl dyy 92 0.484446 4 Cl px
#
# Vector 78 Occ=0.000000D+00 E= 2.334250D+00
# MO Center= 1.1D-01, -2.9D-02, 6.8D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.128861 1 C s 68 1.206667 3 H s
# 103 1.134958 4 Cl dxy 56 0.826573 2 Cl dxy
# 69 -0.768312 3 H s 109 -0.758495 4 Cl dxy
# 59 0.741081 2 Cl dyz 51 -0.604518 2 Cl s
# 98 -0.604700 4 Cl s 70 -0.581027 3 H s
#
# Vector 79 Occ=0.000000D+00 E= 2.343515D+00
# MO Center= 3.5D-02, -7.6D-03, 2.3D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.138756 2 Cl dyz 103 -1.092524 4 Cl dxy
# 65 -0.732921 2 Cl dyz 109 0.725768 4 Cl dxy
# 46 0.519017 2 Cl py 93 -0.465306 4 Cl py
# 43 -0.445665 2 Cl py 56 0.447159 2 Cl dxy
# 90 0.405559 4 Cl py 62 -0.326868 2 Cl dxy
#
# Vector 80 Occ=0.000000D+00 E= 2.355275D+00
# MO Center= 8.7D-02, -4.6D-02, 5.0D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.737399 2 Cl s 98 -0.737147 4 Cl s
# 94 -0.717136 4 Cl pz 57 -0.663763 2 Cl dxz
# 17 0.627234 1 C pz 58 0.585589 2 Cl dyy
# 47 -0.577741 2 Cl pz 63 0.560298 2 Cl dxz
# 102 0.539601 4 Cl dxx 105 -0.535244 4 Cl dyy
#
# Vector 81 Occ=0.000000D+00 E= 2.399416D+00
# MO Center= 9.5D-03, 8.3D-02, -2.0D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.623412 1 C s 35 -1.375217 2 Cl s
# 82 -1.376441 4 Cl s 94 -1.068957 4 Cl pz
# 45 -0.902437 2 Cl px 57 -0.876199 2 Cl dxz
# 91 0.838629 4 Cl pz 14 -0.808391 1 C s
# 108 0.741541 4 Cl dxx 97 0.732696 4 Cl pz
#
# Vector 82 Occ=0.000000D+00 E= 2.441167D+00
# MO Center= 8.6D-02, -2.9D-02, 5.2D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.180158 4 Cl dyz 112 -1.068878 4 Cl dyz
# 56 -1.053036 2 Cl dxy 62 0.937725 2 Cl dxy
# 28 -0.749641 1 C dyz 59 0.527765 2 Cl dyz
# 65 -0.460366 2 Cl dyz 103 0.401193 4 Cl dxy
# 104 0.396829 4 Cl dxz 109 -0.346801 4 Cl dxy
#
# Vector 83 Occ=0.000000D+00 E= 2.497528D+00
# MO Center= 5.9D-02, -1.3D-02, 2.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.346342 1 C s 106 -0.931062 4 Cl dyz
# 110 0.933014 4 Cl dxz 104 -0.910445 4 Cl dxz
# 112 0.853317 4 Cl dyz 59 0.784245 2 Cl dyz
# 65 -0.702002 2 Cl dyz 61 0.664560 2 Cl dxx
# 29 -0.611777 1 C dzz 14 0.591364 1 C s
#
# Vector 84 Occ=0.000000D+00 E= 2.520460D+00
# MO Center= 8.5D-02, -5.9D-03, 2.8D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.102420 4 Cl dxz 110 -0.925928 4 Cl dxz
# 13 0.700778 1 C pz 60 0.686489 2 Cl dzz
# 57 -0.576849 2 Cl dxz 50 -0.567084 2 Cl pz
# 61 0.560218 2 Cl dxx 63 0.560714 2 Cl dxz
# 106 -0.527979 4 Cl dyz 82 0.510058 4 Cl s
#
# Vector 85 Occ=0.000000D+00 E= 2.523151D+00
# MO Center= -1.1D-02, 1.7D-02, 7.6D-03, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.498302 1 C s 68 1.114897 3 H s
# 110 -0.862672 4 Cl dxz 35 -0.842111 2 Cl s
# 82 -0.816193 4 Cl s 104 0.814889 4 Cl dxz
# 106 -0.781948 4 Cl dyz 56 -0.765214 2 Cl dxy
# 66 0.764454 2 Cl dzz 10 0.758654 1 C s
#
# Vector 86 Occ=0.000000D+00 E= 2.620955D+00
# MO Center= -7.8D-01, 4.5D-01, -4.7D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.650274 3 H s 14 2.950519 1 C s
# 10 -2.159370 1 C s 12 -1.629942 1 C py
# 67 -1.325863 3 H s 70 -1.232001 3 H s
# 16 1.163854 1 C py 75 -0.858033 3 H py
# 7 0.766208 1 C px 98 -0.620226 4 Cl s
#
# Vector 87 Occ=0.000000D+00 E= 2.663170D+00
# MO Center= -5.6D-02, -2.2D-02, -1.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.613860 2 Cl s 82 -4.623195 4 Cl s
# 13 2.136695 1 C pz 111 1.314770 4 Cl dyy
# 64 -1.224052 2 Cl dyy 108 1.223359 4 Cl dxx
# 34 -1.162063 2 Cl s 81 1.166178 4 Cl s
# 63 -1.063759 2 Cl dxz 97 1.013434 4 Cl pz
#
# Vector 88 Occ=0.000000D+00 E= 2.687866D+00
# MO Center= -3.2D-01, 1.3D-01, -1.8D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.901094 1 C s 35 -3.244811 2 Cl s
# 82 -3.226633 4 Cl s 11 1.431937 1 C px
# 68 1.360823 3 H s 8 -0.995363 1 C py
# 6 -0.971070 1 C s 27 -0.964406 1 C dyy
# 108 0.936233 4 Cl dxx 14 -0.903448 1 C s
#
# Vector 89 Occ=0.000000D+00 E= 2.957037D+00
# MO Center= -4.6D-01, 1.3D-01, -2.5D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.650254 1 C s 35 -2.611895 2 Cl s
# 82 -2.592647 4 Cl s 68 -2.306188 3 H s
# 94 1.862766 4 Cl pz 29 1.568189 1 C dzz
# 45 1.443031 2 Cl px 8 1.234052 1 C py
# 6 1.169627 1 C s 14 -1.069700 1 C s
#
# Vector 90 Occ=0.000000D+00 E= 3.148834D+00
# MO Center= -7.3D-01, 2.2D-01, -3.9D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.951620 3 H s 10 -2.238428 1 C s
# 25 1.539648 1 C dxy 14 1.291542 1 C s
# 19 -1.228915 1 C dxy 35 1.171956 2 Cl s
# 82 1.131254 4 Cl s 28 1.105119 1 C dyz
# 7 0.918582 1 C px 8 -0.907298 1 C py
#
# Vector 91 Occ=0.000000D+00 E= 3.152563D+00
# MO Center= -6.6D-01, 1.4D-01, -3.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.596220 1 C pz 94 1.395412 4 Cl pz
# 45 -1.183107 2 Cl px 26 1.144000 1 C dxz
# 13 1.130599 1 C pz 5 -0.933473 1 C pz
# 29 0.904288 1 C dzz 22 0.840069 1 C dyz
# 82 -0.840539 4 Cl s 63 -0.818432 2 Cl dxz
#
# Vector 92 Occ=0.000000D+00 E= 3.308184D+00
# MO Center= -7.4D-01, 2.2D-01, -4.0D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.183871 3 H s 27 -1.052918 1 C dyy
# 26 0.907144 1 C dxz 11 0.873705 1 C px
# 6 -0.845727 1 C s 20 -0.831406 1 C dxz
# 12 -0.809108 1 C py 18 -0.727941 1 C dxx
# 21 0.680097 1 C dyy 29 -0.674831 1 C dzz
#
# Vector 93 Occ=0.000000D+00 E= 3.345484D+00
# MO Center= -6.9D-01, 1.4D-01, -3.5D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 1.344769 1 C dyz 13 1.298376 1 C pz
# 22 -1.303508 1 C dyz 35 1.265918 2 Cl s
# 82 -1.268354 4 Cl s 26 1.256907 1 C dxz
# 9 1.019360 1 C pz 94 1.014695 4 Cl pz
# 20 -0.799646 1 C dxz 45 -0.796046 2 Cl px
#
# Vector 94 Occ=0.000000D+00 E= 3.399531D+00
# MO Center= -6.9D-01, 6.2D-02, -3.4D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.306212 3 H s 10 3.137795 1 C s
# 6 -2.920993 1 C s 27 -2.506219 1 C dyy
# 8 -2.334199 1 C py 35 -1.700434 2 Cl s
# 82 -1.698220 4 Cl s 75 -1.545776 3 H py
# 28 1.379343 1 C dyz 24 -1.256672 1 C dxx
#
# Vector 95 Occ=0.000000D+00 E= 3.454292D+00
# MO Center= -5.6D-01, 7.0D-02, -2.8D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.853410 2 Cl s 82 -1.844445 4 Cl s
# 20 -1.073142 1 C dxz 113 1.070581 4 Cl dzz
# 61 -0.925508 2 Cl dxx 9 -0.920389 1 C pz
# 51 -0.843151 2 Cl s 98 0.835807 4 Cl s
# 34 0.802371 2 Cl s 81 -0.803004 4 Cl s
#
# Vector 96 Occ=0.000000D+00 E= 3.457610D+00
# MO Center= -6.1D-01, 1.9D-01, -3.3D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.294146 3 H s 7 1.214168 1 C px
# 8 -1.129028 1 C py 69 1.050672 3 H s
# 94 1.048297 4 Cl pz 113 -1.028980 4 Cl dzz
# 14 -0.956611 1 C s 20 -0.916221 1 C dxz
# 75 -0.855174 3 H py 9 0.815599 1 C pz
#
# Vector 97 Occ=0.000000D+00 E= 3.945362D+00
# MO Center= -1.1D+00, 8.0D-01, -7.0D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.159225 1 C s 71 0.961111 3 H px
# 10 0.935045 1 C s 74 -0.838991 3 H px
# 72 0.644141 3 H py 75 -0.516964 3 H py
# 51 -0.509605 2 Cl s 98 -0.504626 4 Cl s
# 34 0.470919 2 Cl s 81 0.460269 4 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 3.991677D+00
# MO Center= -1.1D+00, 7.8D-01, -7.0D-01, r^2= 7.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.063666 3 H pz 76 -1.018550 3 H pz
# 13 0.947404 1 C pz 28 0.766568 1 C dyz
# 22 -0.667862 1 C dyz 34 -0.661547 2 Cl s
# 81 0.647036 4 Cl s 71 -0.488496 3 H px
# 74 0.468508 3 H px 11 -0.438729 1 C px
#
# Vector 99 Occ=0.000000D+00 E= 4.451086D+00
# MO Center= 6.5D-02, 1.4D-02, 2.8D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.655990 2 Cl s 82 7.666177 4 Cl s
# 34 4.787160 2 Cl s 81 4.796565 4 Cl s
# 14 3.808241 1 C s 113 -3.087792 4 Cl dzz
# 61 -3.041463 2 Cl dxx 66 -3.038540 2 Cl dzz
# 108 -2.992159 4 Cl dxx 64 -2.964232 2 Cl dyy
#
# Vector 100 Occ=0.000000D+00 E= 4.529426D+00
# MO Center= 9.4D-02, -1.5D-02, 4.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.142220 2 Cl s 82 -8.131536 4 Cl s
# 34 4.707178 2 Cl s 81 -4.706033 4 Cl s
# 64 -3.094217 2 Cl dyy 108 3.091457 4 Cl dxx
# 111 3.104212 4 Cl dyy 66 -3.037120 2 Cl dzz
# 61 -2.970221 2 Cl dxx 113 2.896892 4 Cl dzz
#
# Vector 101 Occ=0.000000D+00 E= 4.782864D+00
# MO Center= -9.5D-01, 6.2D-01, -5.9D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.650967 1 C s 35 -1.606672 2 Cl s
# 82 -1.573753 4 Cl s 69 -1.261659 3 H s
# 34 -1.050518 2 Cl s 81 -1.035131 4 Cl s
# 72 -1.008313 3 H py 19 0.921380 1 C dxy
# 22 0.809697 1 C dyz 64 0.632268 2 Cl dyy
#
# Vector 102 Occ=0.000000D+00 E= 8.629516D+00
# MO Center= -7.0D-01, 8.7D-02, -3.5D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.650044 1 C s 10 6.565607 1 C s
# 18 -3.189122 1 C dxx 21 -3.189002 1 C dyy
# 23 -3.193807 1 C dzz 24 -2.469067 1 C dxx
# 29 -2.467083 1 C dzz 27 -2.444776 1 C dyy
# 2 -1.818613 1 C s 14 -1.673135 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.427073D+01
# MO Center= 1.2D-01, -2.7D-02, 5.8D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.473058 2 Cl s 81 3.466644 4 Cl s
# 35 3.375548 2 Cl s 82 3.366997 4 Cl s
# 32 -2.223151 2 Cl s 79 -2.218890 4 Cl s
# 55 -1.832295 2 Cl dxx 58 -1.830805 2 Cl dyy
# 60 -1.831043 2 Cl dzz 102 -1.826066 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.430888D+01
# MO Center= 1.2D-01, -2.5D-02, 6.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.555773 2 Cl s 82 -3.560323 4 Cl s
# 34 3.458045 2 Cl s 81 -3.464846 4 Cl s
# 32 -2.220377 2 Cl s 79 2.224625 4 Cl s
# 55 -1.850194 2 Cl dxx 107 1.856434 4 Cl dzz
# 58 -1.843967 2 Cl dyy 60 -1.846299 2 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.579048D+01
# MO Center= 1.3D-01, -2.7D-02, 6.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.337324 2 Cl py 37 2.314667 2 Cl py
# 87 2.280155 4 Cl py 84 2.258057 4 Cl py
# 43 -1.643827 2 Cl py 90 -1.603845 4 Cl py
# 46 0.853707 2 Cl py 93 0.834425 4 Cl py
# 86 0.776483 4 Cl px 83 0.768993 4 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.579679D+01
# MO Center= 1.2D-01, -2.6D-02, 6.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.398776 4 Cl px 83 2.375598 4 Cl px
# 41 -1.806976 2 Cl pz 38 -1.789422 2 Cl pz
# 89 -1.687732 4 Cl px 39 -1.414979 2 Cl px
# 36 -1.401412 2 Cl px 44 1.270761 2 Cl pz
# 42 0.996178 2 Cl px 92 0.883267 4 Cl px
#
# Vector 107 Occ=0.000000D+00 E= 2.588821D+01
# MO Center= 1.2D-01, -2.6D-02, 5.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.415686 4 Cl py 84 2.394544 4 Cl py
# 40 -2.150785 2 Cl py 37 -2.131944 2 Cl py
# 90 -1.713992 4 Cl py 43 1.525512 2 Cl py
# 41 1.143714 2 Cl pz 38 1.133702 2 Cl pz
# 93 0.925082 4 Cl py 46 -0.818275 2 Cl py
#
# Vector 108 Occ=0.000000D+00 E= 2.597467D+01
# MO Center= 1.2D-01, -2.7D-02, 6.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.314778 4 Cl px 83 2.296347 4 Cl px
# 41 1.924492 2 Cl pz 38 1.909123 2 Cl pz
# 89 -1.652832 4 Cl px 39 1.464270 2 Cl px
# 36 1.452666 2 Cl px 44 -1.373089 2 Cl pz
# 42 -1.046778 2 Cl px 92 0.904207 4 Cl px
#
# Vector 109 Occ=0.000000D+00 E= 2.669056D+01
# MO Center= 1.0D-01, -2.5D-02, 5.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.476596 4 Cl pz 88 2.478590 4 Cl pz
# 36 -2.010603 2 Cl px 39 -2.012139 2 Cl px
# 91 -1.893458 4 Cl pz 42 1.537544 2 Cl px
# 94 1.335286 4 Cl pz 38 1.198829 2 Cl pz
# 41 1.199780 2 Cl pz 45 -1.081760 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.723541D+01
# MO Center= 1.1D-01, -2.4D-02, 5.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.505431 4 Cl pz 88 2.496494 4 Cl pz
# 91 -1.967272 4 Cl pz 36 1.908352 2 Cl px
# 39 1.901437 2 Cl px 38 -1.556422 2 Cl pz
# 41 -1.551021 2 Cl pz 42 -1.500484 2 Cl px
# 94 1.462873 4 Cl pz 44 1.219272 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.412820D+01
# MO Center= -7.1D-01, 9.7D-02, -3.6D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.840888 1 C s 6 5.438201 1 C s
# 2 -4.403273 1 C s 29 -2.788357 1 C dzz
# 24 -2.757326 1 C dxx 18 -2.662339 1 C dxx
# 23 -2.666100 1 C dzz 21 -2.642624 1 C dyy
# 27 -2.612668 1 C dyy 1 2.513410 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210507D+02
# MO Center= 1.2D-01, -2.7D-02, 5.6D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.401821 2 Cl s 78 1.396444 4 Cl s
# 32 -1.249988 2 Cl s 79 -1.245184 4 Cl s
# 30 -1.101808 2 Cl s 77 -1.097583 4 Cl s
# 34 0.778829 2 Cl s 81 0.775916 4 Cl s
# 35 0.766039 2 Cl s 82 0.762601 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210808D+02
# MO Center= 1.2D-01, -2.5D-02, 6.6D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.396686 2 Cl s 78 -1.402060 4 Cl s
# 32 -1.246523 2 Cl s 79 1.251310 4 Cl s
# 30 -1.097633 2 Cl s 77 1.101857 4 Cl s
# 35 0.797239 2 Cl s 82 -0.799774 4 Cl s
# 34 0.772294 2 Cl s 81 -0.775325 4 Cl s
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015837D+02
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653934 2 Cl s 30 0.411636 2 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015835D+02
# MO Center= -4.8D-01, 2.9D-01, 1.4D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653934 4 Cl s 77 0.411636 4 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.029190D+01
# MO Center= -6.9D-01, 8.8D-02, -3.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565375 1 C s 2 0.454250 1 C s
# 10 0.052647 1 C s 6 0.028097 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.497342D+00
# MO Center= 7.2D-01, -3.4D-01, -1.2D+00, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.612378 2 Cl s 32 0.500732 2 Cl s
# 31 -0.327276 2 Cl s 30 -0.121772 2 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.497080D+00
# MO Center= -4.8D-01, 2.9D-01, 1.4D+00, r^2= 6.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.612378 4 Cl s 79 0.500733 4 Cl s
# 78 -0.327276 4 Cl s 77 -0.121772 4 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.261781D+00
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.983379 2 Cl px 38 -0.673311 2 Cl pz
# 37 -0.317885 2 Cl py 39 0.265916 2 Cl px
# 41 -0.182069 2 Cl pz 40 -0.085955 2 Cl py
# 42 0.042287 2 Cl px 44 -0.028924 2 Cl pz
#
# Vector 7 Occ=1.000000D+00 E=-7.261517D+00
# MO Center= -4.8D-01, 2.9D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.221537 4 Cl pz 88 0.330314 4 Cl pz
# 84 0.133237 4 Cl py 83 0.107379 4 Cl px
# 91 0.052482 4 Cl pz 87 0.036032 4 Cl py
# 86 0.029038 4 Cl px
#
# Vector 8 Occ=1.000000D+00 E=-7.251878D+00
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.977871 2 Cl pz 36 0.729455 2 Cl px
# 41 0.264338 2 Cl pz 39 0.197189 2 Cl px
# 37 0.185478 2 Cl py 40 0.050142 2 Cl py
# 44 0.041241 2 Cl pz 42 0.030835 2 Cl px
#
# Vector 9 Occ=1.000000D+00 E=-7.251617D+00
# MO Center= -4.8D-01, 2.9D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.228178 4 Cl px 86 0.332004 4 Cl px
# 85 -0.101002 4 Cl pz 84 -0.064135 4 Cl py
# 89 0.051856 4 Cl px 88 -0.027302 4 Cl pz
#
# Vector 10 Occ=1.000000D+00 E=-7.251580D+00
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.177781 2 Cl py 38 -0.335874 2 Cl pz
# 40 0.318382 2 Cl py 36 0.150688 2 Cl px
# 41 -0.090793 2 Cl pz 43 0.049764 2 Cl py
# 39 0.040739 2 Cl px
#
# Vector 11 Occ=1.000000D+00 E=-7.251321D+00
# MO Center= -4.8D-01, 2.9D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 1.225073 4 Cl py 87 0.331166 4 Cl py
# 85 -0.138296 4 Cl pz 83 0.052544 4 Cl px
# 90 0.051774 4 Cl py 88 -0.037383 4 Cl pz
#
# Vector 12 Occ=1.000000D+00 E=-9.165806D-01
# MO Center= -1.1D-01, 3.7D-02, -6.7D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.423399 2 Cl s 81 0.420443 4 Cl s
# 6 0.259154 1 C s 33 -0.236254 2 Cl s
# 80 -0.234606 4 Cl s 35 0.152858 2 Cl s
# 82 0.151702 4 Cl s 32 -0.130500 2 Cl s
# 79 -0.129604 4 Cl s 2 -0.093962 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.494948D-01
# MO Center= 3.2D-03, -2.9D-03, 8.6D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.506910 2 Cl s 81 -0.509342 4 Cl s
# 33 -0.281093 2 Cl s 80 0.282465 4 Cl s
# 35 0.194162 2 Cl s 82 -0.195128 4 Cl s
# 32 -0.155034 2 Cl s 79 0.155800 4 Cl s
# 9 -0.087989 1 C pz 31 0.075797 2 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.357988D-01
# MO Center= -4.0D-01, 2.5D-01, -2.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.406700 1 C s 34 -0.277095 2 Cl s
# 81 -0.277231 4 Cl s 35 -0.168595 2 Cl s
# 82 -0.168717 4 Cl s 33 0.155690 2 Cl s
# 68 0.155872 3 H s 80 0.155786 4 Cl s
# 94 -0.133891 4 Cl pz 10 0.132477 1 C s
#
# Vector 15 Occ=1.000000D+00 E=-4.857184D-01
# MO Center= -3.7D-01, 1.9D-01, -2.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.223447 2 Cl pz 94 -0.201071 4 Cl pz
# 68 -0.184929 3 H s 7 0.171091 1 C px
# 8 -0.148991 1 C py 38 -0.144583 2 Cl pz
# 85 0.130531 4 Cl pz 67 -0.128857 3 H s
# 93 -0.124750 4 Cl py 45 -0.119124 2 Cl px
#
# Vector 16 Occ=1.000000D+00 E=-4.636264D-01
# MO Center= -1.4D-02, -5.9D-03, 5.0D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.314032 4 Cl pz 45 0.299250 2 Cl px
# 9 0.215722 1 C pz 85 0.204717 4 Cl pz
# 36 -0.193210 2 Cl px 91 -0.151856 4 Cl pz
# 82 -0.146304 4 Cl s 35 0.144396 2 Cl s
# 42 0.142543 2 Cl px 5 0.135602 1 C pz
#
# Vector 17 Occ=1.000000D+00 E=-3.910289D-01
# MO Center= -6.0D-02, -2.1D-02, -3.1D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.282352 2 Cl py 92 0.249325 4 Cl px
# 93 0.233902 4 Cl py 37 -0.174131 2 Cl py
# 45 0.158933 2 Cl px 83 -0.156510 4 Cl px
# 49 0.155045 2 Cl py 84 -0.144755 4 Cl py
# 95 0.138083 4 Cl px 47 0.131914 2 Cl pz
#
# Vector 18 Occ=1.000000D+00 E=-3.400977D-01
# MO Center= 2.1D-01, -6.7D-02, -2.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.413393 2 Cl py 93 -0.358835 4 Cl py
# 49 0.264224 2 Cl py 37 -0.256043 2 Cl py
# 96 -0.228240 4 Cl py 84 0.222179 4 Cl py
# 43 0.193885 2 Cl py 90 -0.168073 4 Cl py
# 47 -0.163516 2 Cl pz 50 -0.103808 2 Cl pz
#
# Vector 19 Occ=1.000000D+00 E=-3.397175D-01
# MO Center= -1.0D-01, 7.4D-02, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.308810 4 Cl py 92 -0.261225 4 Cl px
# 45 -0.239325 2 Cl px 96 0.199425 4 Cl py
# 84 -0.190314 4 Cl py 47 -0.189358 2 Cl pz
# 95 -0.167953 4 Cl px 83 0.162362 4 Cl px
# 46 0.151505 2 Cl py 36 0.148951 2 Cl px
#
# Vector 20 Occ=1.000000D+00 E=-3.300338D-01
# MO Center= 6.6D-02, -2.2D-02, 4.7D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -0.398401 4 Cl px 47 0.375295 2 Cl pz
# 95 -0.264911 4 Cl px 50 0.244142 2 Cl pz
# 83 0.243116 4 Cl px 38 -0.232213 2 Cl pz
# 89 -0.184012 4 Cl px 44 0.176811 2 Cl pz
# 45 0.159050 2 Cl px 94 0.134862 4 Cl pz
#
# Vector 21 Occ=0.000000D+00 E=-1.150622D-01
# MO Center= -5.8D-01, -8.8D-02, -2.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.350113 1 C py 10 -0.308956 1 C s
# 8 0.262192 1 C py 11 0.236754 1 C px
# 16 0.212019 1 C py 93 -0.189601 4 Cl py
# 4 0.185202 1 C py 96 -0.180695 4 Cl py
# 49 -0.173864 2 Cl py 7 0.171809 1 C px
#
# Vector 22 Occ=0.000000D+00 E=-1.728269D-02
# MO Center= -5.4D-01, 3.5D-01, -3.3D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.896936 1 C s 51 -1.481187 2 Cl s
# 98 -1.484730 4 Cl s 70 -1.431665 3 H s
# 10 1.175944 1 C s 101 0.630944 4 Cl pz
# 15 0.534267 1 C px 52 0.433764 2 Cl px
# 54 -0.399314 2 Cl pz 97 0.376313 4 Cl pz
#
# Vector 23 Occ=0.000000D+00 E= 1.457015D-03
# MO Center= -4.4D-01, 9.7D-01, -4.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.469797 3 H s 51 -1.217011 2 Cl s
# 98 -1.213016 4 Cl s 15 1.064966 1 C px
# 14 0.916147 1 C s 16 -0.801687 1 C py
# 101 0.689542 4 Cl pz 17 0.679812 1 C pz
# 54 -0.540405 2 Cl pz 52 0.497171 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 1.919316D-02
# MO Center= 1.9D-01, 3.0D-02, 6.7D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.618981 2 Cl s 98 -2.599080 4 Cl s
# 17 2.060561 1 C pz 101 1.332183 4 Cl pz
# 52 -1.208704 2 Cl px 15 -0.956086 1 C px
# 54 0.606114 2 Cl pz 16 0.488558 1 C py
# 99 0.307134 4 Cl px 53 0.303818 2 Cl py
#
# Vector 25 Occ=0.000000D+00 E= 4.197971D-02
# MO Center= 6.6D-02, -1.5D-01, 7.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.719609 1 C s 70 -2.241784 3 H s
# 10 -1.804703 1 C s 98 -1.650625 4 Cl s
# 51 -1.635619 2 Cl s 101 1.011245 4 Cl pz
# 52 0.890140 2 Cl px 15 0.668305 1 C px
# 53 -0.460695 2 Cl py 69 -0.430776 3 H s
#
# Vector 26 Occ=0.000000D+00 E= 5.793751D-02
# MO Center= -4.6D-01, 2.3D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.060863 1 C s 51 -1.803500 2 Cl s
# 98 -1.803300 4 Cl s 15 1.270791 1 C px
# 17 0.560639 1 C pz 52 0.547853 2 Cl px
# 100 0.542883 4 Cl py 53 0.400057 2 Cl py
# 101 0.379047 4 Cl pz 49 -0.265961 2 Cl py
#
# Vector 27 Occ=0.000000D+00 E= 6.575414D-02
# MO Center= -8.4D-01, 2.0D-01, -4.4D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 0.818201 1 C pz 54 0.649187 2 Cl pz
# 13 -0.630702 1 C pz 99 -0.574763 4 Cl px
# 51 0.555403 2 Cl s 98 -0.543029 4 Cl s
# 97 -0.511514 4 Cl pz 50 -0.451424 2 Cl pz
# 35 -0.406275 2 Cl s 82 0.405351 4 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.601875D-02
# MO Center= -1.6D-01, -2.1D-01, -2.1D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.782811 1 C s 51 -4.697429 2 Cl s
# 98 -4.695018 4 Cl s 15 3.451976 1 C px
# 17 1.731939 1 C pz 54 -1.265847 2 Cl pz
# 99 -1.061959 4 Cl px 10 -0.918545 1 C s
# 101 0.675701 4 Cl pz 16 -0.559244 1 C py
#
# Vector 29 Occ=0.000000D+00 E= 9.067372D-02
# MO Center= 1.6D-03, -3.7D-01, 8.6D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 1.300149 2 Cl py 100 -1.063092 4 Cl py
# 101 0.710872 4 Cl pz 17 -0.628232 1 C pz
# 49 -0.510800 2 Cl py 97 -0.437802 4 Cl pz
# 96 0.381345 4 Cl py 51 -0.365410 2 Cl s
# 98 0.353533 4 Cl s 99 -0.341980 4 Cl px
#
# Vector 30 Occ=0.000000D+00 E= 9.416786D-02
# MO Center= -2.6D-01, 3.2D-01, 2.2D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.299125 3 H s 98 -1.965014 4 Cl s
# 51 -1.732754 2 Cl s 100 -1.098162 4 Cl py
# 10 1.089610 1 C s 15 1.086340 1 C px
# 53 -0.825557 2 Cl py 17 0.585165 1 C pz
# 54 0.587773 2 Cl pz 50 -0.557969 2 Cl pz
#
# Vector 31 Occ=0.000000D+00 E= 9.430311D-02
# MO Center= -1.8D-02, 2.6D-01, -2.9D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 1.494351 2 Cl s 17 1.426109 1 C pz
# 98 -1.106409 4 Cl s 15 -0.801737 1 C px
# 48 -0.719516 2 Cl px 52 0.668534 2 Cl px
# 101 -0.648777 4 Cl pz 100 -0.633155 4 Cl py
# 54 -0.610614 2 Cl pz 97 0.582740 4 Cl pz
#
# Vector 32 Occ=0.000000D+00 E= 1.085603D-01
# MO Center= -5.7D-01, -6.9D-01, -1.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.718301 1 C py 53 -1.307026 2 Cl py
# 101 0.995687 4 Cl pz 15 0.973538 1 C px
# 14 0.965475 1 C s 100 -0.896325 4 Cl py
# 54 -0.735379 2 Cl pz 99 -0.679264 4 Cl px
# 35 0.566276 2 Cl s 82 0.565367 4 Cl s
#
# Vector 33 Occ=0.000000D+00 E= 1.229262D-01
# MO Center= 5.5D-01, -1.3D-01, 2.9D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.750268 1 C pz 99 1.976347 4 Cl px
# 54 -1.749183 2 Cl pz 15 -1.267986 1 C px
# 52 -1.067441 2 Cl px 98 -1.037809 4 Cl s
# 51 1.016450 2 Cl s 16 0.654723 1 C py
# 100 -0.500119 4 Cl py 48 0.494280 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.301112D-01
# MO Center= -1.3D+00, 1.2D+00, -8.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 7.071804 3 H s 14 -5.778315 1 C s
# 16 -3.757750 1 C py 15 1.968227 1 C px
# 17 1.796723 1 C pz 10 1.525390 1 C s
# 51 -1.443862 2 Cl s 98 -1.438926 4 Cl s
# 35 1.111695 2 Cl s 82 1.110746 4 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.440075D-01
# MO Center= -2.6D-01, -6.3D-02, -1.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 24.716722 1 C s 51 -11.682257 2 Cl s
# 98 -11.678739 4 Cl s 101 4.081126 4 Cl pz
# 15 3.404470 1 C px 52 3.278579 2 Cl px
# 70 -2.680246 3 H s 54 -2.262426 2 Cl pz
# 35 2.108665 2 Cl s 82 2.109134 4 Cl s
#
# Vector 36 Occ=0.000000D+00 E= 1.742223D-01
# MO Center= -5.8D-01, 6.7D-02, -2.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 98 -13.329723 4 Cl s 51 13.191668 2 Cl s
# 17 7.957242 1 C pz 101 4.155387 4 Cl pz
# 52 -4.058377 2 Cl px 15 -3.672642 1 C px
# 35 -3.057865 2 Cl s 82 3.036126 4 Cl s
# 16 1.982382 1 C py 99 1.513438 4 Cl px
#
# Vector 37 Occ=0.000000D+00 E= 1.763434D-01
# MO Center= -5.5D-01, 7.9D-01, -4.4D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.051483 1 C s 69 -4.954802 3 H s
# 51 -3.881598 2 Cl s 16 3.661493 1 C py
# 98 -3.289636 4 Cl s 70 -3.016668 3 H s
# 10 2.949649 1 C s 53 -1.304874 2 Cl py
# 12 1.141868 1 C py 100 -0.955688 4 Cl py
#
# Vector 38 Occ=0.000000D+00 E= 3.361475D-01
# MO Center= 1.2D-01, 3.4D-02, 4.7D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.708318 1 C s 51 -3.520779 2 Cl s
# 98 -3.520033 4 Cl s 69 -2.108862 3 H s
# 35 1.838019 2 Cl s 82 1.831895 4 Cl s
# 101 1.731241 4 Cl pz 52 1.426094 2 Cl px
# 16 1.194617 1 C py 10 1.128501 1 C s
#
# Vector 39 Occ=0.000000D+00 E= 3.588480D-01
# MO Center= -2.8D-02, 1.6D-01, -5.2D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -1.334058 4 Cl s 35 1.323935 2 Cl s
# 101 -0.959208 4 Cl pz 97 0.948931 4 Cl pz
# 54 -0.841369 2 Cl pz 48 -0.792541 2 Cl px
# 98 0.721574 4 Cl s 51 -0.688533 2 Cl s
# 50 0.632489 2 Cl pz 52 0.619010 2 Cl px
#
# Vector 40 Occ=0.000000D+00 E= 3.750262D-01
# MO Center= -7.9D-02, -1.2D-01, -9.9D-03, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.216855 2 Cl s 82 -1.213590 4 Cl s
# 97 1.091308 4 Cl pz 54 -1.052347 2 Cl pz
# 101 -1.042725 4 Cl pz 17 0.862514 1 C pz
# 50 0.804838 2 Cl pz 99 0.609963 4 Cl px
# 48 -0.585607 2 Cl px 49 0.536345 2 Cl py
#
# Vector 41 Occ=0.000000D+00 E= 3.880602D-01
# MO Center= -7.9D-02, -2.2D-01, 7.9D-03, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.217809 1 C s 14 -5.629476 1 C s
# 6 -3.343995 1 C s 98 1.945363 4 Cl s
# 51 1.933209 2 Cl s 27 -1.807407 1 C dyy
# 97 1.775571 4 Cl pz 24 -1.749875 1 C dxx
# 29 -1.662997 1 C dzz 35 -1.649368 2 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.172237D-01
# MO Center= 4.3D-02, -1.7D-01, 2.9D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.826183 1 C s 14 -2.214431 1 C s
# 70 2.152396 3 H s 16 -2.028086 1 C py
# 69 1.354578 3 H s 6 -1.342634 1 C s
# 15 1.142529 1 C px 49 -1.125492 2 Cl py
# 100 1.112874 4 Cl py 53 1.028959 2 Cl py
#
# Vector 43 Occ=0.000000D+00 E= 4.180203D-01
# MO Center= 2.8D-02, -5.3D-02, 4.6D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.823631 1 C pz 97 1.617634 4 Cl pz
# 48 -1.160017 2 Cl px 50 1.000391 2 Cl pz
# 11 -0.845220 1 C px 51 0.766390 2 Cl s
# 98 -0.753562 4 Cl s 63 -0.696084 2 Cl dxz
# 49 0.469925 2 Cl py 35 0.452954 2 Cl s
#
# Vector 44 Occ=0.000000D+00 E= 4.221186D-01
# MO Center= 2.1D-01, -2.6D-02, 9.8D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.041654 2 Cl px 96 0.793478 4 Cl py
# 70 0.727948 3 H s 97 0.731460 4 Cl pz
# 15 0.680858 1 C px 35 -0.655861 2 Cl s
# 82 -0.653595 4 Cl s 52 -0.639493 2 Cl px
# 65 0.568819 2 Cl dyz 109 0.557215 4 Cl dxy
#
# Vector 45 Occ=0.000000D+00 E= 4.350675D-01
# MO Center= -4.7D-02, 3.3D-01, -1.4D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.822348 1 C s 51 -4.072043 2 Cl s
# 98 -4.055801 4 Cl s 70 -2.931229 3 H s
# 69 -2.431119 3 H s 16 2.108512 1 C py
# 15 1.045341 1 C px 97 1.047779 4 Cl pz
# 48 1.005927 2 Cl px 53 -0.757581 2 Cl py
#
# Vector 46 Occ=0.000000D+00 E= 4.368684D-01
# MO Center= 1.5D-01, 3.5D-02, 8.2D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 -1.006715 4 Cl py 49 0.960116 2 Cl py
# 95 0.940750 4 Cl px 98 0.922204 4 Cl s
# 48 -0.893294 2 Cl px 99 -0.874275 4 Cl px
# 17 -0.821926 1 C pz 100 0.817085 4 Cl py
# 52 0.782960 2 Cl px 50 -0.747540 2 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 4.378435D-01
# MO Center= 4.1D-01, 7.0D-02, 1.6D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 2.353118 2 Cl s 82 2.355758 4 Cl s
# 14 2.094554 1 C s 51 -1.501754 2 Cl s
# 98 -1.494922 4 Cl s 95 1.245920 4 Cl px
# 10 1.226534 1 C s 50 1.231930 2 Cl pz
# 54 -0.993559 2 Cl pz 101 0.962659 4 Cl pz
#
# Vector 48 Occ=0.000000D+00 E= 4.449720D-01
# MO Center= 2.2D-01, -5.0D-02, 1.4D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.371285 2 Cl px 95 -1.271056 4 Cl px
# 99 1.077322 4 Cl px 52 -0.990720 2 Cl px
# 13 -0.700984 1 C pz 65 -0.654008 2 Cl dyz
# 97 -0.631058 4 Cl pz 17 0.557820 1 C pz
# 92 0.498669 4 Cl px 96 -0.496580 4 Cl py
#
# Vector 49 Occ=0.000000D+00 E= 4.670977D-01
# MO Center= -2.2D-01, 3.1D-01, -1.8D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.893124 1 C s 70 -2.691068 3 H s
# 10 -2.264374 1 C s 69 -2.114796 3 H s
# 16 1.730937 1 C py 35 -1.435475 2 Cl s
# 82 -1.432950 4 Cl s 96 -1.072319 4 Cl py
# 6 0.916545 1 C s 49 -0.841035 2 Cl py
#
# Vector 50 Occ=0.000000D+00 E= 4.785201D-01
# MO Center= -4.7D-01, -1.8D-01, -1.7D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.772188 1 C s 35 1.830849 2 Cl s
# 82 1.831387 4 Cl s 6 -1.801824 1 C s
# 51 -1.694929 2 Cl s 98 -1.683189 4 Cl s
# 70 1.192516 3 H s 27 -1.130386 1 C dyy
# 24 -0.982678 1 C dxx 29 -0.943234 1 C dzz
#
# Vector 51 Occ=0.000000D+00 E= 4.874364D-01
# MO Center= 1.0D-01, 2.7D-01, -1.2D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 4.177724 2 Cl s 98 -4.182305 4 Cl s
# 82 2.034446 4 Cl s 35 -2.012263 2 Cl s
# 17 1.712674 1 C pz 13 1.314272 1 C pz
# 101 1.111681 4 Cl pz 96 0.904633 4 Cl py
# 81 -0.875348 4 Cl s 34 0.866531 2 Cl s
#
# Vector 52 Occ=0.000000D+00 E= 4.946023D-01
# MO Center= -1.4D-02, -3.1D-01, 6.9D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.498487 2 Cl s 98 -3.491373 4 Cl s
# 35 -1.723796 2 Cl s 82 1.727937 4 Cl s
# 17 1.479581 1 C pz 49 1.136688 2 Cl py
# 52 -1.066805 2 Cl px 13 1.049941 1 C pz
# 96 -0.871761 4 Cl py 101 0.852735 4 Cl pz
#
# Vector 53 Occ=0.000000D+00 E= 5.351107D-01
# MO Center= -1.2D+00, 4.4D-01, -6.7D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.070743 1 C s 14 -6.145368 1 C s
# 35 -3.651483 2 Cl s 69 -3.667348 3 H s
# 82 -3.657751 4 Cl s 6 -2.927368 1 C s
# 51 2.543852 2 Cl s 98 2.540811 4 Cl s
# 70 1.960736 3 H s 29 -1.750964 1 C dzz
#
# Vector 54 Occ=0.000000D+00 E= 5.508627D-01
# MO Center= -9.9D-01, 3.0D-01, -5.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.517608 1 C s 69 -3.209739 3 H s
# 10 2.595761 1 C s 98 -2.230126 4 Cl s
# 51 -2.218993 2 Cl s 12 1.735472 1 C py
# 52 0.629787 2 Cl px 75 0.537814 3 H py
# 11 0.529886 1 C px 101 0.529876 4 Cl pz
#
# Vector 55 Occ=0.000000D+00 E= 6.007089D-01
# MO Center= -4.2D-01, 4.6D-02, -9.2D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.691919 1 C s 82 8.571086 4 Cl s
# 35 7.214075 2 Cl s 98 -6.821148 4 Cl s
# 51 -5.770377 2 Cl s 10 -5.214773 1 C s
# 81 -2.954968 4 Cl s 34 -2.460430 2 Cl s
# 15 2.203616 1 C px 101 2.121427 4 Cl pz
#
# Vector 56 Occ=0.000000D+00 E= 6.012219D-01
# MO Center= 6.2D-02, -4.4D-02, -7.9D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.418433 2 Cl s 82 -6.999562 4 Cl s
# 51 -6.544602 2 Cl s 98 5.405488 4 Cl s
# 34 -3.047207 2 Cl s 17 -2.870873 1 C pz
# 81 2.560441 4 Cl s 61 -1.875968 2 Cl dxx
# 101 -1.775847 4 Cl pz 52 1.717633 2 Cl px
#
# Vector 57 Occ=0.000000D+00 E= 6.742237D-01
# MO Center= -3.6D-01, 1.5D-01, -2.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.931644 2 Cl s 82 -4.916685 4 Cl s
# 51 -3.917193 2 Cl s 98 3.901694 4 Cl s
# 17 -2.738901 1 C pz 13 2.456096 1 C pz
# 34 -1.566276 2 Cl s 81 1.561710 4 Cl s
# 52 1.510497 2 Cl px 48 -1.286635 2 Cl px
#
# Vector 58 Occ=0.000000D+00 E= 7.327361D-01
# MO Center= -2.6D-01, 2.5D-01, -1.8D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.979896 1 C s 14 -2.531630 1 C s
# 12 2.085656 1 C py 68 -1.614386 3 H s
# 6 -1.412514 1 C s 16 -1.332922 1 C py
# 70 1.334118 3 H s 112 0.872896 4 Cl dyz
# 96 -0.762134 4 Cl py 49 -0.699190 2 Cl py
#
# Vector 59 Occ=0.000000D+00 E= 7.890343D-01
# MO Center= -1.9D-01, 6.8D-02, -1.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.224177 1 C s 82 2.964181 4 Cl s
# 35 2.907621 2 Cl s 98 -1.650319 4 Cl s
# 51 -1.621865 2 Cl s 68 1.565709 3 H s
# 12 -1.274786 1 C py 81 -1.220917 4 Cl s
# 34 -1.203185 2 Cl s 10 -1.103704 1 C s
#
# Vector 60 Occ=0.000000D+00 E= 8.331938D-01
# MO Center= -2.9D-02, -1.1D-02, -1.2D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.772149 2 Cl s 82 -5.792238 4 Cl s
# 34 -2.341261 2 Cl s 81 2.347073 4 Cl s
# 51 -2.283519 2 Cl s 98 2.292799 4 Cl s
# 111 1.644140 4 Cl dyy 64 -1.584237 2 Cl dyy
# 97 1.576959 4 Cl pz 108 1.474456 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.588231D-01
# MO Center= -7.8D-01, 2.5D-01, -4.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -2.591561 4 Cl s 35 2.561242 2 Cl s
# 13 1.823682 1 C pz 98 1.122588 4 Cl s
# 51 -1.110755 2 Cl s 76 -0.889829 3 H pz
# 11 -0.826299 1 C px 81 0.803397 4 Cl s
# 17 -0.797935 1 C pz 34 -0.795501 2 Cl s
#
# Vector 62 Occ=0.000000D+00 E= 9.151306D-01
# MO Center= -4.0D-01, 3.2D-01, -2.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.308388 1 C s 35 -6.802629 2 Cl s
# 82 -6.745806 4 Cl s 14 -4.171023 1 C s
# 11 2.576113 1 C px 6 -2.294136 1 C s
# 34 2.190562 2 Cl s 81 2.171521 4 Cl s
# 51 2.145538 2 Cl s 98 2.128863 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 1.034488D+00
# MO Center= -5.8D-01, 2.4D-01, -3.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 -2.971680 1 C s 10 2.713800 1 C s
# 68 -2.173871 3 H s 25 -2.094431 1 C dxy
# 82 -1.177540 4 Cl s 35 -1.168396 2 Cl s
# 28 -1.135101 1 C dyz 11 -1.116475 1 C px
# 70 1.039777 3 H s 69 0.843565 3 H s
#
# Vector 64 Occ=0.000000D+00 E= 1.157643D+00
# MO Center= -5.6D-01, 1.5D-01, -2.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.644292 1 C s 82 -3.485564 4 Cl s
# 14 -3.454852 1 C s 35 -3.445277 2 Cl s
# 27 -2.650290 1 C dyy 51 1.808946 2 Cl s
# 98 1.815904 4 Cl s 11 1.705346 1 C px
# 6 -1.649541 1 C s 12 -1.532014 1 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.182026D+00
# MO Center= -5.2D-01, 1.7D-02, -2.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.945005 1 C s 35 -3.036021 2 Cl s
# 82 -2.988891 4 Cl s 26 -2.289417 1 C dxz
# 6 -2.087976 1 C s 27 -2.082587 1 C dyy
# 24 -1.887324 1 C dxx 68 1.731213 3 H s
# 69 -1.446383 3 H s 28 1.383894 1 C dyz
#
# Vector 66 Occ=0.000000D+00 E= 1.228296D+00
# MO Center= -6.1D-01, 9.6D-02, -3.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 3.976837 1 C pz 35 3.844952 2 Cl s
# 82 -3.843759 4 Cl s 26 2.496456 1 C dxz
# 11 -1.843287 1 C px 29 1.524298 1 C dzz
# 97 1.503458 4 Cl pz 24 -1.493216 1 C dxx
# 48 -1.369005 2 Cl px 94 1.285257 4 Cl pz
#
# Vector 67 Occ=0.000000D+00 E= 1.262827D+00
# MO Center= -7.8D-01, 3.2D-01, -4.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 2.431636 1 C dyz 13 1.573589 1 C pz
# 82 -1.572826 4 Cl s 35 1.554893 2 Cl s
# 76 -1.512832 3 H pz 25 -1.338000 1 C dxy
# 112 0.886255 4 Cl dyz 29 -0.866621 1 C dzz
# 11 -0.718854 1 C px 74 0.703616 3 H px
#
# Vector 68 Occ=0.000000D+00 E= 1.382938D+00
# MO Center= -7.6D-01, 2.4D-02, -3.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.838461 1 C s 68 4.561479 3 H s
# 6 -4.431956 1 C s 14 -3.799806 1 C s
# 27 -3.735490 1 C dyy 29 -3.330668 1 C dzz
# 24 -3.062099 1 C dxx 75 -2.321369 3 H py
# 69 2.084021 3 H s 25 1.873946 1 C dxy
#
# Vector 69 Occ=0.000000D+00 E= 1.470387D+00
# MO Center= -1.1D+00, 6.1D-01, -6.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.780676 1 C s 29 -2.995800 1 C dzz
# 69 -2.711195 3 H s 24 -2.552596 1 C dxx
# 68 -2.526889 3 H s 14 -1.778002 1 C s
# 12 1.649985 1 C py 27 -1.635028 1 C dyy
# 70 1.473786 3 H s 75 1.411143 3 H py
#
# Vector 70 Occ=0.000000D+00 E= 1.734668D+00
# MO Center= 1.4D-01, -3.3D-02, 7.5D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.552250 2 Cl s 82 -11.565650 4 Cl s
# 51 -5.010013 2 Cl s 98 5.007759 4 Cl s
# 61 -3.608488 2 Cl dxx 64 -3.598203 2 Cl dyy
# 111 3.596152 4 Cl dyy 113 3.607329 4 Cl dzz
# 108 3.576573 4 Cl dxx 66 -3.557876 2 Cl dzz
#
# Vector 71 Occ=0.000000D+00 E= 1.752314D+00
# MO Center= 1.1D-01, -4.1D-02, 5.7D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.304146 2 Cl s 82 11.276762 4 Cl s
# 14 7.168187 1 C s 10 -5.423387 1 C s
# 51 -4.480783 2 Cl s 98 -4.464127 4 Cl s
# 113 -3.644031 4 Cl dzz 61 -3.593028 2 Cl dxx
# 66 -3.545530 2 Cl dzz 64 -3.467793 2 Cl dyy
#
# Vector 72 Occ=0.000000D+00 E= 2.218961D+00
# MO Center= 2.5D-02, -1.7D-02, 5.9D-03, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.698043 1 C s 46 1.365294 2 Cl py
# 93 1.307659 4 Cl py 43 -1.274529 2 Cl py
# 90 -1.219897 4 Cl py 10 -1.067262 1 C s
# 49 -0.746402 2 Cl py 96 -0.745529 4 Cl py
# 70 -0.644686 3 H s 37 0.502152 2 Cl py
#
# Vector 73 Occ=0.000000D+00 E= 2.223239D+00
# MO Center= 1.2D-01, -2.1D-02, 6.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.451416 4 Cl px 89 1.352824 4 Cl px
# 47 1.228194 2 Cl pz 44 -1.094757 2 Cl pz
# 95 0.975347 4 Cl px 42 -0.747406 2 Cl px
# 45 0.737824 2 Cl px 50 -0.729682 2 Cl pz
# 82 -0.657584 4 Cl s 35 0.653531 2 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 2.267272D+00
# MO Center= 2.3D-01, 1.5D-02, 9.1D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.425828 4 Cl py 90 -1.269546 4 Cl py
# 46 -1.207530 2 Cl py 43 1.093039 2 Cl py
# 96 -0.820244 4 Cl py 49 0.709223 2 Cl py
# 47 0.694104 2 Cl pz 44 -0.590849 2 Cl pz
# 103 -0.498133 4 Cl dxy 84 0.491722 4 Cl py
#
# Vector 75 Occ=0.000000D+00 E= 2.271664D+00
# MO Center= 1.3D-01, -1.8D-03, 6.9D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.270391 4 Cl px 89 -1.154028 4 Cl px
# 47 1.085491 2 Cl pz 44 -1.021564 2 Cl pz
# 45 0.769565 2 Cl px 14 -0.713230 1 C s
# 95 -0.705176 4 Cl px 42 -0.656367 2 Cl px
# 50 -0.636389 2 Cl pz 68 0.485209 3 H s
#
# Vector 76 Occ=0.000000D+00 E= 2.319505D+00
# MO Center= 1.0D-01, -6.7D-02, 5.7D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.278154 4 Cl pz 45 -1.077215 2 Cl px
# 91 -1.037446 4 Cl pz 42 0.880886 2 Cl px
# 13 0.747062 1 C pz 46 0.714761 2 Cl py
# 97 -0.618468 4 Cl pz 43 -0.600230 2 Cl py
# 57 -0.509679 2 Cl dxz 48 0.477088 2 Cl px
#
# Vector 77 Occ=0.000000D+00 E= 2.332334D+00
# MO Center= 1.6D-01, -4.7D-02, 8.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.071234 1 C s 105 0.685634 4 Cl dyy
# 45 0.680918 2 Cl px 51 -0.628719 2 Cl s
# 98 -0.628842 4 Cl s 58 0.616632 2 Cl dyy
# 42 -0.566382 2 Cl px 59 -0.553330 2 Cl dyz
# 111 -0.528877 4 Cl dyy 92 0.497423 4 Cl px
#
# Vector 78 Occ=0.000000D+00 E= 2.339647D+00
# MO Center= 1.2D-01, -2.3D-02, 6.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.112397 1 C s 68 1.210661 3 H s
# 103 1.133940 4 Cl dxy 56 0.816988 2 Cl dxy
# 59 0.777908 2 Cl dyz 69 -0.771212 3 H s
# 109 -0.757104 4 Cl dxy 70 -0.594230 3 H s
# 51 -0.589337 2 Cl s 98 -0.589910 4 Cl s
#
# Vector 79 Occ=0.000000D+00 E= 2.348085D+00
# MO Center= 3.2D-02, -1.0D-02, 2.3D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.141203 2 Cl dyz 103 -1.090131 4 Cl dxy
# 65 -0.734917 2 Cl dyz 109 0.724618 4 Cl dxy
# 46 0.520653 2 Cl py 93 -0.478579 4 Cl py
# 43 -0.448309 2 Cl py 56 0.448057 2 Cl dxy
# 90 0.417074 4 Cl py 62 -0.327516 2 Cl dxy
#
# Vector 80 Occ=0.000000D+00 E= 2.359286D+00
# MO Center= 8.7D-02, -5.2D-02, 5.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.728949 2 Cl s 98 -0.729322 4 Cl s
# 94 -0.714209 4 Cl pz 57 -0.672091 2 Cl dxz
# 17 0.621277 1 C pz 58 0.584245 2 Cl dyy
# 47 -0.576332 2 Cl pz 63 0.572438 2 Cl dxz
# 102 0.549203 4 Cl dxx 105 -0.536316 4 Cl dyy
#
# Vector 81 Occ=0.000000D+00 E= 2.404757D+00
# MO Center= 8.9D-03, 8.2D-02, -2.0D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.820753 1 C s 35 -1.448835 2 Cl s
# 82 -1.451157 4 Cl s 94 -1.067821 4 Cl pz
# 45 -0.909375 2 Cl px 57 -0.891577 2 Cl dxz
# 14 -0.886564 1 C s 91 0.832480 4 Cl pz
# 108 0.761858 4 Cl dxx 97 0.748109 4 Cl pz
#
# Vector 82 Occ=0.000000D+00 E= 2.446017D+00
# MO Center= 8.9D-02, -2.6D-02, 5.3D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.184845 4 Cl dyz 112 -1.075943 4 Cl dyz
# 56 -1.060116 2 Cl dxy 62 0.946116 2 Cl dxy
# 28 -0.762727 1 C dyz 59 0.517654 2 Cl dyz
# 65 -0.454956 2 Cl dyz 103 0.411256 4 Cl dxy
# 104 0.382318 4 Cl dxz 109 -0.353464 4 Cl dxy
#
# Vector 83 Occ=0.000000D+00 E= 2.501236D+00
# MO Center= 6.9D-02, -1.1D-02, 2.6D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.276370 1 C s 106 -0.952363 4 Cl dyz
# 110 0.920889 4 Cl dxz 104 -0.899094 4 Cl dxz
# 112 0.868694 4 Cl dyz 59 0.780377 2 Cl dyz
# 65 -0.702035 2 Cl dyz 61 0.652398 2 Cl dxx
# 14 0.645621 1 C s 29 -0.583790 1 C dzz
#
# Vector 84 Occ=0.000000D+00 E= 2.521885D+00
# MO Center= 8.2D-02, -4.2D-03, 3.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.111176 4 Cl dxz 110 -0.935384 4 Cl dxz
# 13 0.719469 1 C pz 60 0.686570 2 Cl dzz
# 50 -0.567244 2 Cl pz 57 -0.569321 2 Cl dxz
# 61 0.562517 2 Cl dxx 63 0.550659 2 Cl dxz
# 106 -0.519122 4 Cl dyz 112 0.505597 4 Cl dyz
#
# Vector 85 Occ=0.000000D+00 E= 2.526612D+00
# MO Center= 1.6D-02, 2.7D-03, 1.5D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.382346 1 C s 68 1.091145 3 H s
# 35 -0.914064 2 Cl s 10 0.908925 1 C s
# 82 -0.894339 4 Cl s 110 -0.882324 4 Cl dxz
# 104 0.828831 4 Cl dxz 66 0.798299 2 Cl dzz
# 56 -0.762029 2 Cl dxy 106 -0.759370 4 Cl dyz
#
# Vector 86 Occ=0.000000D+00 E= 2.636314D+00
# MO Center= -8.1D-01, 4.7D-01, -5.0D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.981002 3 H s 14 2.777464 1 C s
# 12 -1.659731 1 C py 10 -1.489193 1 C s
# 67 -1.394462 3 H s 70 -1.265209 3 H s
# 16 1.179948 1 C py 75 -0.937023 3 H py
# 7 0.700345 1 C px 74 0.671838 3 H px
#
# Vector 87 Occ=0.000000D+00 E= 2.666669D+00
# MO Center= -5.9D-02, -2.0D-02, -4.5D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -4.642729 4 Cl s 35 4.603128 2 Cl s
# 13 2.135588 1 C pz 111 1.323608 4 Cl dyy
# 64 -1.227151 2 Cl dyy 108 1.230603 4 Cl dxx
# 81 1.168601 4 Cl s 34 -1.155393 2 Cl s
# 63 -1.060323 2 Cl dxz 97 1.014972 4 Cl pz
#
# Vector 88 Occ=0.000000D+00 E= 2.711264D+00
# MO Center= -3.0D-01, 1.2D-01, -1.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.137132 1 C s 35 -3.301960 2 Cl s
# 82 -3.263921 4 Cl s 11 1.414976 1 C px
# 14 -1.388500 1 C s 34 0.894015 2 Cl s
# 108 0.885285 4 Cl dxx 63 0.879154 2 Cl dxz
# 81 0.882755 4 Cl s 8 -0.841378 1 C py
#
# Vector 89 Occ=0.000000D+00 E= 2.984852D+00
# MO Center= -4.8D-01, 1.3D-01, -2.6D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 -2.366461 2 Cl s 10 2.339050 1 C s
# 82 -2.349357 4 Cl s 68 -2.161943 3 H s
# 94 1.831350 4 Cl pz 29 1.578114 1 C dzz
# 45 1.418845 2 Cl px 8 1.238474 1 C py
# 6 1.187025 1 C s 47 -1.041256 2 Cl pz
#
# Vector 90 Occ=0.000000D+00 E= 3.169244D+00
# MO Center= -6.7D-01, 1.4D-01, -3.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.660496 1 C pz 94 1.444071 4 Cl pz
# 13 1.224218 1 C pz 45 -1.213699 2 Cl px
# 26 1.195600 1 C dxz 5 -0.972322 1 C pz
# 29 0.937648 1 C dzz 35 0.913670 2 Cl s
# 82 -0.891823 4 Cl s 63 -0.829192 2 Cl dxz
#
# Vector 91 Occ=0.000000D+00 E= 3.182458D+00
# MO Center= -7.3D-01, 2.2D-01, -3.9D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.229533 3 H s 10 -2.062569 1 C s
# 25 1.553846 1 C dxy 14 1.261062 1 C s
# 28 1.186547 1 C dyz 19 -1.115753 1 C dxy
# 8 -1.091361 1 C py 82 1.084252 4 Cl s
# 35 1.072470 2 Cl s 26 -1.012391 1 C dxz
#
# Vector 92 Occ=0.000000D+00 E= 3.349115D+00
# MO Center= -7.5D-01, 2.4D-01, -4.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.936972 3 H s 27 -0.951365 1 C dyy
# 26 0.876928 1 C dxz 11 0.830466 1 C px
# 20 -0.790640 1 C dxz 6 -0.729370 1 C s
# 12 -0.724233 1 C py 18 -0.714179 1 C dxx
# 21 0.675413 1 C dyy 82 -0.667089 4 Cl s
#
# Vector 93 Occ=0.000000D+00 E= 3.389558D+00
# MO Center= -6.9D-01, 1.4D-01, -3.5D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 -1.392785 1 C dyz 22 1.362682 1 C dyz
# 13 -1.133987 1 C pz 26 -1.091687 1 C dxz
# 9 -1.059765 1 C pz 94 -1.002487 4 Cl pz
# 82 0.922570 4 Cl s 35 -0.913535 2 Cl s
# 45 0.791333 2 Cl px 62 0.639458 2 Cl dxy
#
# Vector 94 Occ=0.000000D+00 E= 3.433695D+00
# MO Center= -7.2D-01, 1.1D-01, -3.6D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.365761 3 H s 10 3.138329 1 C s
# 6 -2.847869 1 C s 8 -2.521497 1 C py
# 27 -2.525867 1 C dyy 75 -1.715008 3 H py
# 35 -1.616245 2 Cl s 82 -1.618453 4 Cl s
# 7 1.401391 1 C px 28 1.392748 1 C dyz
#
# Vector 95 Occ=0.000000D+00 E= 3.469906D+00
# MO Center= -5.8D-01, 7.4D-02, -2.9D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 2.012653 2 Cl s 82 -1.995954 4 Cl s
# 20 -1.184136 1 C dxz 113 1.004675 4 Cl dzz
# 61 -0.900995 2 Cl dxx 51 -0.873718 2 Cl s
# 98 0.866009 4 Cl s 9 -0.792630 1 C pz
# 34 0.777721 2 Cl s 81 -0.773125 4 Cl s
#
# Vector 96 Occ=0.000000D+00 E= 3.483776D+00
# MO Center= -6.0D-01, 1.3D-01, -3.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.381538 1 C s 113 1.102421 4 Cl dzz
# 82 -0.989323 4 Cl s 35 -0.982775 2 Cl s
# 20 0.971400 1 C dxz 94 -0.964318 4 Cl pz
# 69 -0.878830 3 H s 7 -0.858252 1 C px
# 24 -0.838003 1 C dxx 63 -0.760290 2 Cl dxz
#
# Vector 97 Occ=0.000000D+00 E= 3.959209D+00
# MO Center= -1.1D+00, 7.8D-01, -6.9D-01, r^2= 7.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.173221 1 C s 71 0.946378 3 H px
# 74 -0.839905 3 H px 10 0.808595 1 C s
# 72 0.642837 3 H py 51 -0.524511 2 Cl s
# 98 -0.519390 4 Cl s 75 -0.504053 3 H py
# 34 0.475990 2 Cl s 81 0.465357 4 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 3.998293D+00
# MO Center= -1.1D+00, 7.7D-01, -6.9D-01, r^2= 7.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.056908 3 H pz 76 -1.019411 3 H pz
# 13 0.962063 1 C pz 28 0.792713 1 C dyz
# 22 -0.700970 1 C dyz 34 -0.661489 2 Cl s
# 81 0.646905 4 Cl s 71 -0.485478 3 H px
# 74 0.468971 3 H px 11 -0.445522 1 C px
#
# Vector 99 Occ=0.000000D+00 E= 4.454593D+00
# MO Center= 6.7D-02, 1.3D-02, 3.0D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.651662 2 Cl s 82 7.663867 4 Cl s
# 34 4.792013 2 Cl s 81 4.802643 4 Cl s
# 14 3.798057 1 C s 113 -3.087771 4 Cl dzz
# 61 -3.040934 2 Cl dxx 66 -3.037816 2 Cl dzz
# 108 -2.992472 4 Cl dxx 64 -2.963631 2 Cl dyy
#
# Vector 100 Occ=0.000000D+00 E= 4.532554D+00
# MO Center= 9.4D-02, -1.5D-02, 4.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.134352 2 Cl s 82 -8.121507 4 Cl s
# 34 4.707563 2 Cl s 81 -4.704974 4 Cl s
# 64 -3.091733 2 Cl dyy 108 3.088241 4 Cl dxx
# 111 3.100713 4 Cl dyy 66 -3.034714 2 Cl dzz
# 61 -2.967315 2 Cl dxx 113 2.893264 4 Cl dzz
#
# Vector 101 Occ=0.000000D+00 E= 4.797998D+00
# MO Center= -9.5D-01, 6.1D-01, -5.9D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.661881 1 C s 35 -1.570149 2 Cl s
# 82 -1.538600 4 Cl s 69 -1.260441 3 H s
# 34 -1.022643 2 Cl s 72 -1.004147 3 H py
# 81 -1.007946 4 Cl s 19 0.936338 1 C dxy
# 22 0.817456 1 C dyz 8 -0.621626 1 C py
#
# Vector 102 Occ=0.000000D+00 E= 8.656630D+00
# MO Center= -7.0D-01, 8.7D-02, -3.5D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.653526 1 C s 10 6.557124 1 C s
# 18 -3.188732 1 C dxx 21 -3.189490 1 C dyy
# 23 -3.192565 1 C dzz 24 -2.465832 1 C dxx
# 29 -2.464029 1 C dzz 27 -2.440179 1 C dyy
# 2 -1.817705 1 C s 14 -1.671263 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.427284D+01
# MO Center= 1.2D-01, -2.7D-02, 5.9D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.473081 2 Cl s 81 3.467166 4 Cl s
# 35 3.375349 2 Cl s 82 3.367313 4 Cl s
# 32 -2.222950 2 Cl s 79 -2.219011 4 Cl s
# 55 -1.832295 2 Cl dxx 58 -1.830863 2 Cl dyy
# 60 -1.830956 2 Cl dzz 102 -1.826325 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.431101D+01
# MO Center= 1.2D-01, -2.5D-02, 6.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.555935 2 Cl s 82 -3.559997 4 Cl s
# 34 3.458608 2 Cl s 81 -3.464906 4 Cl s
# 32 -2.220499 2 Cl s 79 2.224426 4 Cl s
# 55 -1.850452 2 Cl dxx 107 1.856320 4 Cl dzz
# 58 -1.844283 2 Cl dyy 60 -1.846470 2 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.579393D+01
# MO Center= 1.3D-01, -2.7D-02, 5.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.339969 2 Cl py 37 2.317322 2 Cl py
# 87 2.282810 4 Cl py 84 2.260718 4 Cl py
# 43 -1.645791 2 Cl py 90 -1.605774 4 Cl py
# 46 0.854811 2 Cl py 93 0.835386 4 Cl py
# 86 0.764094 4 Cl px 83 0.756723 4 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.579861D+01
# MO Center= 1.2D-01, -2.5D-02, 6.8D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.404100 4 Cl px 83 2.380888 4 Cl px
# 41 -1.825917 2 Cl pz 38 -1.808209 2 Cl pz
# 89 -1.691514 4 Cl px 39 -1.408916 2 Cl px
# 36 -1.395406 2 Cl px 44 1.284266 2 Cl pz
# 42 0.991804 2 Cl px 92 0.885215 4 Cl px
#
# Vector 107 Occ=0.000000D+00 E= 2.589083D+01
# MO Center= 1.2D-01, -2.6D-02, 5.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.420137 4 Cl py 84 2.398979 4 Cl py
# 40 -2.164230 2 Cl py 37 -2.145290 2 Cl py
# 90 -1.717177 4 Cl py 43 1.535066 2 Cl py
# 41 1.113713 2 Cl pz 38 1.103987 2 Cl pz
# 93 0.926680 4 Cl py 46 -0.823394 2 Cl py
#
# Vector 108 Occ=0.000000D+00 E= 2.597559D+01
# MO Center= 1.2D-01, -2.7D-02, 6.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.317779 4 Cl px 83 2.299330 4 Cl px
# 41 1.924435 2 Cl pz 38 1.909078 2 Cl pz
# 89 -1.654971 4 Cl px 39 1.466582 2 Cl px
# 36 1.454960 2 Cl px 44 -1.373090 2 Cl pz
# 42 -1.048398 2 Cl px 92 0.905307 4 Cl px
#
# Vector 109 Occ=0.000000D+00 E= 2.669111D+01
# MO Center= 1.0D-01, -2.5D-02, 5.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.476421 4 Cl pz 88 2.478406 4 Cl pz
# 36 -2.011768 2 Cl px 39 -2.013304 2 Cl px
# 91 -1.893362 4 Cl pz 42 1.538399 2 Cl px
# 94 1.335282 4 Cl pz 38 1.198648 2 Cl pz
# 41 1.199594 2 Cl pz 45 -1.082242 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.723631D+01
# MO Center= 1.1D-01, -2.4D-02, 5.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.505239 4 Cl pz 88 2.496286 4 Cl pz
# 91 -1.967184 4 Cl pz 36 1.909157 2 Cl px
# 39 1.902234 2 Cl px 38 -1.556107 2 Cl pz
# 41 -1.550697 2 Cl pz 42 -1.501103 2 Cl px
# 94 1.462929 4 Cl pz 44 1.219069 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.414301D+01
# MO Center= -7.1D-01, 9.7D-02, -3.6D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.841639 1 C s 6 5.439485 1 C s
# 2 -4.403590 1 C s 29 -2.788606 1 C dzz
# 24 -2.757555 1 C dxx 18 -2.662780 1 C dxx
# 23 -2.666594 1 C dzz 21 -2.643006 1 C dyy
# 27 -2.612860 1 C dyy 1 2.513351 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210516D+02
# MO Center= 1.2D-01, -2.7D-02, 5.6D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.401775 2 Cl s 78 1.396491 4 Cl s
# 32 -1.249947 2 Cl s 79 -1.245226 4 Cl s
# 30 -1.101771 2 Cl s 77 -1.097619 4 Cl s
# 34 0.778807 2 Cl s 81 0.775946 4 Cl s
# 35 0.766015 2 Cl s 82 0.762630 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210816D+02
# MO Center= 1.2D-01, -2.5D-02, 6.6D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.396733 2 Cl s 78 -1.402014 4 Cl s
# 32 -1.246565 2 Cl s 79 1.251269 4 Cl s
# 30 -1.097669 2 Cl s 77 1.101820 4 Cl s
# 35 0.797264 2 Cl s 82 -0.799749 4 Cl s
# 34 0.772325 2 Cl s 81 -0.775303 4 Cl s
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 6 7 10 11 8
# overlap 1.000 1.000 1.000 1.000 1.000 0.992 0.992 0.836 0.833 0.843
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 9 12 13 14 15 16 17 18 19 20
# overlap 0.840 0.999 1.000 0.997 0.994 0.999 0.970 0.960 0.981 0.975
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 31
# overlap 0.968 0.987 0.988 0.993 0.997 0.994 0.984 0.982 0.883 0.876
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 30 32 33 34 35 37 36 38 39 40
# overlap 0.971 0.988 0.998 0.997 0.998 0.997 0.999 0.999 0.961 0.961
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 50
# overlap 0.994 0.982 0.999 0.992 0.964 0.987 0.983 0.987 0.729 0.726
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 51 52 53 54 55 56 57 58 59 60
# overlap 0.982 0.982 0.698 0.708 0.994 0.996 1.000 0.998 0.997 0.981
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 0.980 0.998 0.997 0.997 0.997 1.000 0.999 0.997 0.997 1.000
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 1.000 1.000 0.998 0.998 1.000 1.000 0.998 0.998 1.000 1.000
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 86 87 88 89 91
# overlap 0.999 1.000 0.999 1.000 0.999 0.986 1.000 0.984 0.996 0.993
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 90 92 93 94 95 96 97 98 99 100
# overlap 0.997 0.998 0.987 0.950 0.989 0.950 0.999 1.000 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 105 106 107 108 109 110
# overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
#
#
# alpha 111 112 113
# beta 111 112 113
# overlap 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.02241354 y = 0.00433576 z = -0.01373282
#
# moments of inertia (a.u.)
# ------------------
# 463.612313858780 54.300700132893 182.484910566644
# 54.300700132893 556.118182952927 -97.494169058921
# 182.484910566644 -97.494169058921 148.071005330104
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
#
# 1 1 0 0 -0.182063 1.600078 0.474590 -2.256731
# 1 0 1 0 0.288567 -0.302646 -0.505790 1.097003
# 1 0 0 1 -0.155148 0.859404 0.383362 -1.397914
#
# 2 2 0 0 -22.994735 -44.029950 -40.276840 61.312054
# 2 1 1 0 -0.818383 13.487318 14.125328 -28.431028
# 2 1 0 1 0.365575 43.617256 43.668833 -86.920514
# 2 0 2 0 -23.253974 -19.925242 -18.409281 15.080549
# 2 0 1 1 -0.403911 -23.606162 -22.881575 46.083826
# 2 0 0 2 -23.106760 -119.649475 -116.476105 213.018819
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 4
# No. of electrons : 41
# Alpha electrons : 21
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 113
# number of shells: 47
# 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 10.0 434
# Cl 1.00 88 12.0 590
# H 0.35 45 11.0 434
# Grid pruning is: on
# Number of quadrature shells: 270
# 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=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = open shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.302673 0.166362 -0.644960 -0.017160 -0.002839 -0.007733
# 2 Cl 1.371569 -0.636747 -2.358097 0.001514 0.004889 0.000190
# 3 H -2.227986 1.753780 -1.444841 0.013714 -0.006844 0.008183
# 4 Cl -0.913493 0.539397 2.588491 0.001932 0.004794 -0.000640
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 11.68 |
# ----------------------------------------
# | WALL | 0.02 | 11.68 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 1 -959.11073527 -3.4D-03 0.01502 0.00450 0.06270 0.09322 108.5
#
#
#
#
# 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 1.73352 -0.00006
# 2 Stretch 1 3 1.06046 -0.01502
# 3 Stretch 1 4 1.73469 0.00014
# 4 Bend 2 1 3 111.24768 -0.00086
# 5 Bend 2 1 4 116.53954 0.00048
# 6 Bend 3 1 4 111.00130 -0.00103
# 7 Torsion 2 1 3 4 -131.51258 0.00096
# 8 Torsion 2 1 4 3 128.72923 -0.00178
# 9 Torsion 3 1 2 4 128.61029 -0.00186
# 10 Torsion 2 4 1 3 -128.72923 0.00178
# 11 Torsion 3 2 1 4 -128.61029 0.00186
# 12 Torsion 2 3 1 4 131.51258 -0.00096
#
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 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
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 4
# No. of electrons : 41
# Alpha electrons : 21
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 113
# number of shells: 47
# 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 10.0 434
# Cl 1.00 88 12.0 590
# H 0.35 45 11.0 434
# Grid pruning is: on
# Number of quadrature shells: 270
# 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=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 108.6
# Time prior to 1st pass: 108.6
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255034
# Stack Space remaining (MW): 62.26 62258100
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -959.1114568374 -1.08D+03 1.87D-04 2.84D-04 112.2
# 1.73D-04 2.32D-04
# d= 0,ls=0.0,diis 2 -959.1116350360 -1.78D-04 5.41D-05 8.38D-06 115.7
# 3.54D-05 6.60D-06
# d= 0,ls=0.0,diis 3 -959.1116379057 -2.87D-06 2.18D-05 5.00D-06 119.3
# 1.98D-05 5.16D-06
# d= 0,ls=0.0,diis 4 -959.1116401585 -2.25D-06 5.99D-06 8.49D-07 122.9
# 5.79D-06 7.81D-07
# d= 0,ls=0.0,diis 5 -959.1116405506 -3.92D-07 4.55D-06 9.60D-08 126.5
# 2.33D-06 8.47D-08
#
#
# Total DFT energy = -959.111640550611
# One electron energy = -1570.568515533782
# Coulomb energy = 548.771185595671
# Exchange-Corr. energy = -62.247274138939
# Nuclear repulsion energy = 124.932963526439
#
# Numeric. integr. density = 40.999999461707
#
# Total iterative time = 17.9s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015847D+02
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653934 2 Cl s 30 0.411632 2 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015846D+02
# MO Center= -4.8D-01, 2.8D-01, 1.4D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653934 4 Cl s 77 0.411632 4 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.030571D+01
# MO Center= -6.8D-01, 9.5D-02, -3.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565054 1 C s 2 0.453686 1 C s
# 10 0.058162 1 C s 6 0.028835 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.498335D+00
# MO Center= 7.2D-01, -3.4D-01, -1.2D+00, r^2= 6.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.612222 2 Cl s 32 0.500804 2 Cl s
# 31 -0.327271 2 Cl s 30 -0.121769 2 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.498238D+00
# MO Center= -4.8D-01, 2.8D-01, 1.4D+00, r^2= 6.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.612222 4 Cl s 79 0.500804 4 Cl s
# 78 -0.327271 4 Cl s 77 -0.121769 4 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.262508D+00
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.030223 2 Cl px 38 -0.650031 2 Cl pz
# 39 0.278575 2 Cl px 37 -0.193613 2 Cl py
# 41 -0.175773 2 Cl pz 40 -0.052361 2 Cl py
# 42 0.044249 2 Cl px 44 -0.027949 2 Cl pz
#
# Vector 7 Occ=1.000000D+00 E=-7.262408D+00
# MO Center= -4.8D-01, 2.8D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.195698 4 Cl pz 88 0.323324 4 Cl pz
# 84 0.245614 4 Cl py 83 0.177104 4 Cl px
# 87 0.066409 4 Cl py 91 0.051399 4 Cl pz
# 86 0.047886 4 Cl px
#
# Vector 8 Occ=1.000000D+00 E=-7.254522D+00
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.121548 2 Cl py 36 0.408391 2 Cl px
# 38 0.313024 2 Cl pz 40 0.303180 2 Cl py
# 39 0.110392 2 Cl px 41 0.084621 2 Cl pz
# 43 0.047402 2 Cl py
#
# Vector 9 Occ=1.000000D+00 E=-7.254429D+00
# MO Center= -4.8D-01, 2.8D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 0.975115 4 Cl py 83 0.692875 4 Cl px
# 85 -0.302836 4 Cl pz 87 0.263594 4 Cl py
# 86 0.187299 4 Cl px 88 -0.081870 4 Cl pz
# 90 0.041185 4 Cl py 89 0.029275 4 Cl px
#
# Vector 10 Occ=1.000000D+00 E=-7.252445D+00
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.000905 2 Cl pz 36 0.541935 2 Cl px
# 37 -0.476694 2 Cl py 41 0.270557 2 Cl pz
# 39 0.146493 2 Cl px 40 -0.128856 2 Cl py
# 44 0.042224 2 Cl pz
#
# Vector 11 Occ=1.000000D+00 E=-7.252349D+00
# MO Center= -4.8D-01, 2.8D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.005607 4 Cl px 84 -0.715185 4 Cl py
# 86 0.271829 4 Cl px 87 -0.193323 4 Cl py
# 89 0.042427 4 Cl px 90 -0.030163 4 Cl py
#
# Vector 12 Occ=1.000000D+00 E=-9.285274D-01
# MO Center= -1.3D-01, 3.3D-02, -7.2D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.413451 2 Cl s 81 0.412878 4 Cl s
# 6 0.294030 1 C s 33 -0.230878 2 Cl s
# 80 -0.230561 4 Cl s 35 0.150195 2 Cl s
# 82 0.149976 4 Cl s 32 -0.126920 2 Cl s
# 79 -0.126749 4 Cl s 2 -0.102187 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.559314D-01
# MO Center= 7.1D-03, -1.1D-02, 5.6D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.510236 2 Cl s 81 -0.510561 4 Cl s
# 33 -0.282257 2 Cl s 80 0.282447 4 Cl s
# 35 0.189883 2 Cl s 82 -0.190032 4 Cl s
# 32 -0.155141 2 Cl s 79 0.155246 4 Cl s
# 9 -0.093559 1 C pz 31 0.075922 2 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.552326D-01
# MO Center= -3.8D-01, 2.1D-01, -2.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.433201 1 C s 34 -0.295732 2 Cl s
# 81 -0.296067 4 Cl s 35 -0.170203 2 Cl s
# 82 -0.170409 4 Cl s 33 0.165551 2 Cl s
# 80 0.165743 4 Cl s 68 0.138604 3 H s
# 2 -0.135695 1 C s 10 0.130343 1 C s
#
# Vector 15 Occ=1.000000D+00 E=-4.957285D-01
# MO Center= -4.0D-01, 2.1D-01, -2.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.206069 2 Cl pz 68 -0.185932 3 H s
# 94 -0.185356 4 Cl pz 8 -0.184286 1 C py
# 7 0.160555 1 C px 38 -0.134045 2 Cl pz
# 93 -0.134691 4 Cl py 67 -0.131527 3 H s
# 4 -0.126937 1 C py 85 0.121709 4 Cl pz
#
# Vector 16 Occ=1.000000D+00 E=-4.732564D-01
# MO Center= -1.9D-02, -8.2D-04, -4.1D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.305218 4 Cl pz 45 0.295302 2 Cl px
# 9 0.226072 1 C pz 85 0.201662 4 Cl pz
# 36 -0.193045 2 Cl px 91 -0.150166 4 Cl pz
# 42 0.143172 2 Cl px 82 -0.143271 4 Cl s
# 35 0.142313 2 Cl s 5 0.140277 1 C pz
#
# Vector 17 Occ=1.000000D+00 E=-4.242631D-01
# MO Center= -2.3D-01, -3.7D-02, -9.9D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.257194 2 Cl py 92 0.208905 4 Cl px
# 93 0.201423 4 Cl py 8 0.179487 1 C py
# 7 0.167663 1 C px 37 -0.160197 2 Cl py
# 47 0.133923 2 Cl pz 11 0.132164 1 C px
# 83 -0.131967 4 Cl px 49 0.126005 2 Cl py
#
# Vector 18 Occ=1.000000D+00 E=-3.524499D-01
# MO Center= 1.0D-01, -3.1D-02, 5.1D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.396668 2 Cl py 93 -0.391417 4 Cl py
# 37 -0.246019 2 Cl py 49 0.245288 2 Cl py
# 84 0.242038 4 Cl py 96 -0.242326 4 Cl py
# 43 0.186800 2 Cl py 90 -0.183624 4 Cl py
# 92 -0.109861 4 Cl px 45 0.099995 2 Cl px
#
# Vector 19 Occ=1.000000D+00 E=-3.428723D-01
# MO Center= 2.3D-02, 6.1D-03, 4.6D-03, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.293307 4 Cl px 45 0.247191 2 Cl px
# 47 0.226369 2 Cl pz 93 -0.216391 4 Cl py
# 46 -0.190294 2 Cl py 95 0.187942 4 Cl px
# 83 -0.182611 4 Cl px 36 -0.155302 2 Cl px
# 50 0.153624 2 Cl pz 48 0.147768 2 Cl px
#
# Vector 20 Occ=1.000000D+00 E=-3.332368D-01
# MO Center= 6.9D-02, -1.9D-02, 4.3D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.394197 2 Cl pz 92 -0.384324 4 Cl px
# 50 0.254248 2 Cl pz 95 -0.253767 4 Cl px
# 38 -0.244308 2 Cl pz 83 0.234465 4 Cl px
# 44 0.186046 2 Cl pz 89 -0.177714 4 Cl px
# 45 0.143343 2 Cl px 94 0.122814 4 Cl pz
#
# Vector 21 Occ=1.000000D+00 E=-2.445418D-01
# MO Center= -3.8D-01, -4.8D-02, -1.7D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.291802 1 C py 8 0.289192 1 C py
# 93 -0.249350 4 Cl py 46 -0.235755 2 Cl py
# 10 -0.225692 1 C s 96 -0.202214 4 Cl py
# 49 -0.197427 2 Cl py 11 0.194933 1 C px
# 4 0.191982 1 C py 7 0.186578 1 C px
#
# Vector 22 Occ=0.000000D+00 E=-2.592641D-02
# MO Center= -3.4D-01, 2.1D-01, -2.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.482910 1 C s 51 -1.441555 2 Cl s
# 98 -1.441014 4 Cl s 10 1.186825 1 C s
# 70 -0.985526 3 H s 101 0.613156 4 Cl pz
# 15 0.570516 1 C px 52 0.417503 2 Cl px
# 54 -0.403253 2 Cl pz 97 0.389840 4 Cl pz
#
# Vector 23 Occ=0.000000D+00 E=-1.379008D-03
# MO Center= -6.7D-01, 1.1D+00, -5.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.592846 3 H s 51 -1.051079 2 Cl s
# 98 -1.046247 4 Cl s 15 0.986931 1 C px
# 16 -0.875241 1 C py 17 0.660482 1 C pz
# 101 0.585320 4 Cl pz 14 0.487058 1 C s
# 54 -0.481456 2 Cl pz 52 0.425173 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 1.471800D-02
# MO Center= 2.0D-01, 9.9D-03, 8.6D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.540512 2 Cl s 98 -2.537528 4 Cl s
# 17 1.976579 1 C pz 101 1.264502 4 Cl pz
# 52 -1.150209 2 Cl px 15 -0.913152 1 C px
# 54 0.551458 2 Cl pz 16 0.469101 1 C py
# 99 0.309790 4 Cl px 53 0.299652 2 Cl py
#
# Vector 25 Occ=0.000000D+00 E= 4.006605D-02
# MO Center= 8.5D-02, -1.6D-01, 7.8D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.542063 1 C s 70 -2.165379 3 H s
# 10 -1.708909 1 C s 98 -1.569973 4 Cl s
# 51 -1.562082 2 Cl s 101 1.019062 4 Cl pz
# 52 0.904269 2 Cl px 15 0.553459 1 C px
# 69 -0.470501 3 H s 53 -0.442427 2 Cl py
#
# Vector 26 Occ=0.000000D+00 E= 5.464922D-02
# MO Center= -6.4D-01, 2.4D-01, -3.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.103650 1 C s 51 -1.825723 2 Cl s
# 98 -1.823116 4 Cl s 15 1.389826 1 C px
# 17 0.594763 1 C pz 52 0.543454 2 Cl px
# 100 0.455261 4 Cl py 101 0.447000 4 Cl pz
# 53 0.283320 2 Cl py 54 -0.276196 2 Cl pz
#
# Vector 27 Occ=0.000000D+00 E= 6.229261D-02
# MO Center= -8.5D-01, 2.5D-01, -4.6D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 0.978986 1 C pz 51 0.794263 2 Cl s
# 98 -0.794273 4 Cl s 54 0.721220 2 Cl pz
# 13 -0.665927 1 C pz 97 -0.582408 4 Cl pz
# 99 -0.476817 4 Cl px 101 0.472825 4 Cl pz
# 50 -0.470424 2 Cl pz 15 -0.453242 1 C px
#
# Vector 28 Occ=0.000000D+00 E= 8.449718D-02
# MO Center= -1.6D-01, -1.8D-01, -3.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.007081 1 C s 51 -4.855360 2 Cl s
# 98 -4.854016 4 Cl s 15 3.517481 1 C px
# 17 1.708424 1 C pz 54 -1.183447 2 Cl pz
# 99 -1.043053 4 Cl px 10 -0.855238 1 C s
# 101 0.702346 4 Cl pz 53 -0.397635 2 Cl py
#
# Vector 29 Occ=0.000000D+00 E= 8.993061D-02
# MO Center= -5.1D-02, -3.8D-01, 5.7D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 1.123435 2 Cl py 17 -0.956817 1 C pz
# 101 0.887103 4 Cl pz 100 -0.820981 4 Cl py
# 51 -0.637624 2 Cl s 98 0.627072 4 Cl s
# 97 -0.569935 4 Cl pz 49 -0.468781 2 Cl py
# 15 0.445556 1 C px 48 0.441104 2 Cl px
#
# Vector 30 Occ=0.000000D+00 E= 9.205248D-02
# MO Center= 2.8D-02, 2.7D-01, -6.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.087523 1 C pz 51 1.009472 2 Cl s
# 98 -0.993334 4 Cl s 100 -0.968034 4 Cl py
# 53 0.794475 2 Cl py 52 0.729264 2 Cl px
# 48 -0.580701 2 Cl px 15 -0.507521 1 C px
# 97 0.434809 4 Cl pz 101 -0.434207 4 Cl pz
#
# Vector 31 Occ=0.000000D+00 E= 9.218943D-02
# MO Center= -9.6D-02, 2.3D-01, -8.4D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 1.917312 3 H s 100 -1.218482 4 Cl py
# 53 -0.994788 2 Cl py 10 0.984505 1 C s
# 14 -0.952309 1 C s 51 -0.895218 2 Cl s
# 98 -0.897773 4 Cl s 54 0.796055 2 Cl pz
# 16 0.733343 1 C py 15 0.608913 1 C px
#
# Vector 32 Occ=0.000000D+00 E= 1.024689D-01
# MO Center= -4.6D-01, -6.8D-01, -5.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.561346 1 C py 53 -1.154261 2 Cl py
# 100 -0.800633 4 Cl py 101 0.802858 4 Cl pz
# 99 -0.724640 4 Cl px 54 -0.688610 2 Cl pz
# 97 -0.596595 4 Cl pz 10 -0.590706 1 C s
# 15 0.560689 1 C px 50 0.504244 2 Cl pz
#
# Vector 33 Occ=0.000000D+00 E= 1.215843D-01
# MO Center= 5.0D-01, -1.4D-01, 2.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.930177 1 C pz 99 1.994296 4 Cl px
# 54 -1.762174 2 Cl pz 15 -1.360682 1 C px
# 51 1.290918 2 Cl s 98 -1.290848 4 Cl s
# 52 -1.091728 2 Cl px 16 0.706641 1 C py
# 100 -0.550454 4 Cl py 48 0.439372 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.268058D-01
# MO Center= -1.4D+00, 1.3D+00, -9.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 6.997501 3 H s 14 -5.059002 1 C s
# 16 -3.528385 1 C py 15 2.208025 1 C px
# 17 1.861578 1 C pz 10 1.728475 1 C s
# 51 -1.719011 2 Cl s 98 -1.718730 4 Cl s
# 35 1.018577 2 Cl s 82 1.017462 4 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.417189D-01
# MO Center= -1.8D-01, -6.7D-02, -6.9D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.938962 1 C s 51 -11.645229 2 Cl s
# 98 -11.641980 4 Cl s 101 4.080380 4 Cl pz
# 15 3.451177 1 C px 52 3.248554 2 Cl px
# 54 -2.288813 2 Cl pz 70 -2.189418 3 H s
# 35 2.162872 2 Cl s 82 2.162221 4 Cl s
#
# Vector 36 Occ=0.000000D+00 E= 1.663997D-01
# MO Center= -5.0D-01, 7.1D-01, -4.0D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.112901 1 C s 69 -4.654893 3 H s
# 16 3.886867 1 C py 98 -3.519989 4 Cl s
# 51 -3.370282 2 Cl s 70 -3.372352 3 H s
# 10 2.546397 1 C s 53 -1.347872 2 Cl py
# 101 1.089497 4 Cl pz 12 1.015942 1 C py
#
# Vector 37 Occ=0.000000D+00 E= 1.738930D-01
# MO Center= -5.8D-01, 7.4D-02, -2.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 13.467945 2 Cl s 98 -13.435221 4 Cl s
# 17 8.091281 1 C pz 101 4.168046 4 Cl pz
# 52 -4.075606 2 Cl px 15 -3.738694 1 C px
# 35 -3.035726 2 Cl s 82 3.038630 4 Cl s
# 16 1.905653 1 C py 99 1.498270 4 Cl px
#
# Vector 38 Occ=0.000000D+00 E= 3.342679D-01
# MO Center= 1.4D-01, 2.9D-02, 5.7D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.950243 1 C s 51 -3.262584 2 Cl s
# 98 -3.265590 4 Cl s 69 -1.879296 3 H s
# 35 1.818809 2 Cl s 82 1.816053 4 Cl s
# 101 1.660962 4 Cl pz 52 1.379234 2 Cl px
# 10 1.008706 1 C s 16 1.001790 1 C py
#
# Vector 39 Occ=0.000000D+00 E= 3.533795D-01
# MO Center= -5.1D-02, 1.3D-01, -5.3D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -0.927123 4 Cl s 35 0.918043 2 Cl s
# 112 0.660004 4 Cl dyz 62 -0.645726 2 Cl dxy
# 101 -0.621796 4 Cl pz 97 0.592629 4 Cl pz
# 48 -0.560357 2 Cl px 54 -0.539055 2 Cl pz
# 98 0.511191 4 Cl s 51 -0.488978 2 Cl s
#
# Vector 40 Occ=0.000000D+00 E= 3.689747D-01
# MO Center= -8.7D-02, -9.0D-02, -2.1D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.528180 2 Cl s 82 -1.524413 4 Cl s
# 97 1.318898 4 Cl pz 101 -1.255957 4 Cl pz
# 54 -1.232167 2 Cl pz 50 0.947622 2 Cl pz
# 17 0.935296 1 C pz 48 -0.809344 2 Cl px
# 99 0.624213 4 Cl px 52 0.526355 2 Cl px
#
# Vector 41 Occ=0.000000D+00 E= 3.832716D-01
# MO Center= -1.4D-01, -2.3D-01, -1.4D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.257353 1 C s 14 -5.642307 1 C s
# 6 -3.360515 1 C s 51 2.032640 2 Cl s
# 98 2.035321 4 Cl s 27 -1.797706 1 C dyy
# 24 -1.785041 1 C dxx 29 -1.685639 1 C dzz
# 97 1.675339 4 Cl pz 35 -1.640072 2 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.122478D-01
# MO Center= -4.2D-02, -1.2D-01, 2.5D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.333883 1 C s 14 -3.371482 1 C s
# 70 2.529434 3 H s 16 -2.215211 1 C py
# 69 1.569981 3 H s 6 -1.444696 1 C s
# 15 1.211709 1 C px 97 1.099389 4 Cl pz
# 17 1.074771 1 C pz 53 1.003927 2 Cl py
#
# Vector 43 Occ=0.000000D+00 E= 4.143042D-01
# MO Center= 7.5D-02, -6.1D-02, 2.5D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.846170 1 C pz 97 1.604294 4 Cl pz
# 48 -1.224458 2 Cl px 50 0.965662 2 Cl pz
# 11 -0.851965 1 C px 63 -0.696527 2 Cl dxz
# 51 0.628745 2 Cl s 82 -0.577489 4 Cl s
# 98 -0.578122 4 Cl s 35 0.561704 2 Cl s
#
# Vector 44 Occ=0.000000D+00 E= 4.162865D-01
# MO Center= 1.8D-01, -7.8D-02, 1.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.993478 2 Cl s 82 0.990777 4 Cl s
# 96 -0.957050 4 Cl py 48 -0.884719 2 Cl px
# 14 -0.780366 1 C s 100 0.744346 4 Cl py
# 49 -0.695454 2 Cl py 97 -0.633820 4 Cl pz
# 53 0.616320 2 Cl py 52 0.591804 2 Cl px
#
# Vector 45 Occ=0.000000D+00 E= 4.246375D-01
# MO Center= -6.2D-02, 4.3D-01, -1.3D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.151025 1 C s 51 -3.854034 2 Cl s
# 98 -3.869744 4 Cl s 70 -2.702962 3 H s
# 69 -2.534454 3 H s 16 2.152868 1 C py
# 15 1.020046 1 C px 97 0.984799 4 Cl pz
# 48 0.864553 2 Cl px 10 0.834278 1 C s
#
# Vector 46 Occ=0.000000D+00 E= 4.340625D-01
# MO Center= 4.7D-01, 2.8D-02, 2.4D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.798820 1 C s 35 2.422541 2 Cl s
# 82 2.342080 4 Cl s 51 -2.000999 2 Cl s
# 98 -1.897712 4 Cl s 10 1.585183 1 C s
# 95 1.364361 4 Cl px 50 1.173508 2 Cl pz
# 54 -1.047286 2 Cl pz 101 0.997035 4 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 4.342362D-01
# MO Center= 1.3D-01, 4.0D-02, 2.0D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 1.046156 4 Cl py 49 -0.945486 2 Cl py
# 98 -0.910480 4 Cl s 100 -0.837447 4 Cl py
# 82 0.763071 4 Cl s 50 0.754531 2 Cl pz
# 53 0.751945 2 Cl py 17 0.735311 1 C pz
# 48 0.685202 2 Cl px 95 -0.661638 4 Cl px
#
# Vector 48 Occ=0.000000D+00 E= 4.419452D-01
# MO Center= 2.7D-01, -7.1D-02, 1.4D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.483464 2 Cl px 95 -1.401526 4 Cl px
# 99 1.205028 4 Cl px 52 -1.071775 2 Cl px
# 13 -0.808327 1 C pz 97 -0.683563 4 Cl pz
# 17 0.662154 1 C pz 54 -0.612368 2 Cl pz
# 65 -0.584364 2 Cl dyz 92 0.544025 4 Cl px
#
# Vector 49 Occ=0.000000D+00 E= 4.525418D-01
# MO Center= -2.4D-01, -1.8D-02, -1.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 1.114865 3 H s 16 -0.886374 1 C py
# 96 0.744463 4 Cl py 11 0.687591 1 C px
# 10 -0.601810 1 C s 48 0.550741 2 Cl px
# 70 0.545815 3 H s 49 0.526125 2 Cl py
# 51 -0.489018 2 Cl s 98 -0.481076 4 Cl s
#
# Vector 50 Occ=0.000000D+00 E= 4.653638D-01
# MO Center= -5.8D-01, 3.3D-02, -2.7D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.883040 1 C s 14 -3.490689 1 C s
# 70 2.756549 3 H s 69 1.921236 3 H s
# 6 -1.853459 1 C s 35 1.665936 2 Cl s
# 82 1.663966 4 Cl s 16 -1.203120 1 C py
# 27 -1.198835 1 C dyy 12 -1.091623 1 C py
#
# Vector 51 Occ=0.000000D+00 E= 4.826683D-01
# MO Center= 1.3D-01, 2.7D-01, -2.2D-03, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.668276 2 Cl s 98 -3.680693 4 Cl s
# 82 1.680794 4 Cl s 35 -1.667643 2 Cl s
# 17 1.524417 1 C pz 13 1.169590 1 C pz
# 96 1.030246 4 Cl py 101 0.987457 4 Cl pz
# 53 0.816168 2 Cl py 81 -0.735718 4 Cl s
#
# Vector 52 Occ=0.000000D+00 E= 4.899737D-01
# MO Center= -5.0D-02, -3.3D-01, 5.6D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 4.033841 2 Cl s 98 -4.033878 4 Cl s
# 35 -1.837723 2 Cl s 82 1.838861 4 Cl s
# 17 1.700820 1 C pz 13 1.300502 1 C pz
# 52 -1.153540 2 Cl px 49 1.099267 2 Cl py
# 101 0.969349 4 Cl pz 97 0.868263 4 Cl pz
#
# Vector 53 Occ=0.000000D+00 E= 5.202745D-01
# MO Center= -1.0D+00, -1.3D-01, -4.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.132191 1 C s 10 -3.594819 1 C s
# 51 -3.550106 2 Cl s 98 -3.553434 4 Cl s
# 35 2.865054 2 Cl s 82 2.866381 4 Cl s
# 70 -1.538104 3 H s 11 1.468471 1 C px
# 6 1.229987 1 C s 52 1.182120 2 Cl px
#
# Vector 54 Occ=0.000000D+00 E= 5.260296D-01
# MO Center= -1.0D+00, 9.7D-01, -7.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.163093 1 C s 69 -4.642026 3 H s
# 6 -2.396239 1 C s 12 2.098363 1 C py
# 35 -2.074771 2 Cl s 82 -2.076383 4 Cl s
# 29 -1.364083 1 C dzz 24 -1.340319 1 C dxx
# 70 1.292029 3 H s 14 -1.131468 1 C s
#
# Vector 55 Occ=0.000000D+00 E= 5.924042D-01
# MO Center= -3.7D-01, 3.1D-02, -1.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.828107 1 C s 35 8.126072 2 Cl s
# 82 8.138312 4 Cl s 51 -6.472931 2 Cl s
# 98 -6.482286 4 Cl s 10 -5.112269 1 C s
# 34 -2.812034 2 Cl s 81 -2.816900 4 Cl s
# 15 2.321316 1 C px 101 2.017056 4 Cl pz
#
# Vector 56 Occ=0.000000D+00 E= 5.979005D-01
# MO Center= 2.8D-02, -2.3D-02, 1.5D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.810381 2 Cl s 82 -7.787521 4 Cl s
# 51 -6.204240 2 Cl s 98 6.181773 4 Cl s
# 17 -3.090023 1 C pz 34 -2.836992 2 Cl s
# 81 2.829085 4 Cl s 101 -2.001974 4 Cl pz
# 61 -1.764037 2 Cl dxx 113 1.662004 4 Cl dzz
#
# Vector 57 Occ=0.000000D+00 E= 6.716635D-01
# MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.843465 2 Cl s 82 -4.842702 4 Cl s
# 51 -3.936984 2 Cl s 98 3.932487 4 Cl s
# 17 -2.754635 1 C pz 13 2.418419 1 C pz
# 34 -1.533207 2 Cl s 81 1.533134 4 Cl s
# 52 1.500945 2 Cl px 15 1.270952 1 C px
#
# Vector 58 Occ=0.000000D+00 E= 7.212813D-01
# MO Center= -2.6D-01, 2.7D-01, -1.8D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.303455 1 C s 14 -2.804515 1 C s
# 12 2.042691 1 C py 6 -1.556241 1 C s
# 68 -1.559259 3 H s 70 1.407085 3 H s
# 16 -1.362119 1 C py 112 0.865164 4 Cl dyz
# 27 -0.798097 1 C dyy 96 -0.755697 4 Cl py
#
# Vector 59 Occ=0.000000D+00 E= 7.764876D-01
# MO Center= -1.8D-01, 3.6D-02, -9.6D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.604875 1 C s 82 2.509526 4 Cl s
# 35 2.485349 2 Cl s 68 1.544380 3 H s
# 98 -1.358749 4 Cl s 12 -1.337170 1 C py
# 51 -1.343787 2 Cl s 81 -1.088453 4 Cl s
# 34 -1.082423 2 Cl s 6 -0.973350 1 C s
#
# Vector 60 Occ=0.000000D+00 E= 8.296727D-01
# MO Center= -7.6D-03, -1.8D-02, 2.4D-03, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.047433 2 Cl s 82 -6.069373 4 Cl s
# 98 2.445782 4 Cl s 34 -2.431987 2 Cl s
# 51 -2.435015 2 Cl s 81 2.439497 4 Cl s
# 111 1.688407 4 Cl dyy 64 -1.642755 2 Cl dyy
# 97 1.628238 4 Cl pz 108 1.513031 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.481487D-01
# MO Center= -7.8D-01, 2.3D-01, -4.1D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -2.078212 4 Cl s 35 2.056234 2 Cl s
# 13 1.772719 1 C pz 98 0.898346 4 Cl s
# 51 -0.890192 2 Cl s 76 -0.850425 3 H pz
# 11 -0.806653 1 C px 28 -0.731668 1 C dyz
# 17 -0.719056 1 C pz 48 -0.618079 2 Cl px
#
# Vector 62 Occ=0.000000D+00 E= 9.065583D-01
# MO Center= -3.9D-01, 3.3D-01, -2.6D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.185768 1 C s 35 -6.853424 2 Cl s
# 82 -6.813867 4 Cl s 14 -4.277234 1 C s
# 11 2.558229 1 C px 6 -2.220037 1 C s
# 34 2.214033 2 Cl s 81 2.200299 4 Cl s
# 51 2.188277 2 Cl s 98 2.176929 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 1.011154D+00
# MO Center= -5.7D-01, 2.5D-01, -3.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 -3.143957 1 C s 10 3.091322 1 C s
# 68 -2.158042 3 H s 25 -2.049307 1 C dxy
# 82 -1.449998 4 Cl s 35 -1.440314 2 Cl s
# 28 -1.100188 1 C dyz 11 -1.066360 1 C px
# 70 1.053180 3 H s 69 0.867873 3 H s
#
# Vector 64 Occ=0.000000D+00 E= 1.134105D+00
# MO Center= -5.4D-01, 1.5D-01, -2.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.462045 1 C s 82 -3.928912 4 Cl s
# 35 -3.904835 2 Cl s 14 -3.734512 1 C s
# 27 -2.760956 1 C dyy 51 1.960151 2 Cl s
# 98 1.963716 4 Cl s 11 1.835259 1 C px
# 6 -1.819783 1 C s 12 -1.524493 1 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.177176D+00
# MO Center= -5.0D-01, 2.3D-02, -2.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.803473 1 C s 35 -2.824126 2 Cl s
# 82 -2.775136 4 Cl s 26 -2.333754 1 C dxz
# 6 -2.036108 1 C s 27 -2.018610 1 C dyy
# 24 -1.948729 1 C dxx 68 1.714930 3 H s
# 69 -1.431583 3 H s 28 1.369877 1 C dyz
#
# Vector 66 Occ=0.000000D+00 E= 1.214036D+00
# MO Center= -5.9D-01, 1.4D-01, -3.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 4.286631 1 C pz 35 4.239493 2 Cl s
# 82 -4.254456 4 Cl s 26 2.393442 1 C dxz
# 11 -1.978210 1 C px 97 1.567921 4 Cl pz
# 48 -1.426118 2 Cl px 24 -1.403619 1 C dxx
# 29 1.317931 1 C dzz 94 1.268963 4 Cl pz
#
# Vector 67 Occ=0.000000D+00 E= 1.250212D+00
# MO Center= -7.9D-01, 3.1D-01, -4.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 2.287803 1 C dyz 25 -1.472272 1 C dxy
# 76 -1.444052 3 H pz 29 -1.177864 1 C dzz
# 82 -0.960577 4 Cl s 35 0.949610 2 Cl s
# 112 0.909092 4 Cl dyz 13 0.728747 1 C pz
# 63 0.707532 2 Cl dxz 26 -0.682908 1 C dxz
#
# Vector 68 Occ=0.000000D+00 E= 1.365173D+00
# MO Center= -7.7D-01, 4.7D-02, -3.7D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.648040 1 C s 68 4.367244 3 H s
# 6 -4.260209 1 C s 27 -3.626818 1 C dyy
# 14 -3.450033 1 C s 29 -3.316401 1 C dzz
# 24 -3.039560 1 C dxx 75 -2.257778 3 H py
# 69 2.080990 3 H s 25 1.923841 1 C dxy
#
# Vector 69 Occ=0.000000D+00 E= 1.448021D+00
# MO Center= -1.1D+00, 6.1D-01, -6.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.702105 1 C s 29 -3.040370 1 C dzz
# 69 -2.644543 3 H s 24 -2.542322 1 C dxx
# 68 -2.424622 3 H s 14 -1.952850 1 C s
# 27 -1.669410 1 C dyy 12 1.590124 1 C py
# 70 1.482704 3 H s 75 1.364591 3 H py
#
# Vector 70 Occ=0.000000D+00 E= 1.733240D+00
# MO Center= 1.5D-01, -4.2D-02, 7.4D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.603790 2 Cl s 82 -11.585344 4 Cl s
# 51 -5.085263 2 Cl s 98 5.075928 4 Cl s
# 61 -3.621194 2 Cl dxx 64 -3.610912 2 Cl dyy
# 111 3.597398 4 Cl dyy 113 3.610557 4 Cl dzz
# 66 -3.568959 2 Cl dzz 108 3.576740 4 Cl dxx
#
# Vector 71 Occ=0.000000D+00 E= 1.749388D+00
# MO Center= 1.1D-01, -4.3D-02, 6.4D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.310117 2 Cl s 82 11.326974 4 Cl s
# 14 7.231648 1 C s 10 -5.360050 1 C s
# 51 -4.506734 2 Cl s 98 -4.513077 4 Cl s
# 113 -3.656229 4 Cl dzz 61 -3.591868 2 Cl dxx
# 66 -3.547980 2 Cl dzz 108 -3.491394 4 Cl dxx
#
# Vector 72 Occ=0.000000D+00 E= 2.211358D+00
# MO Center= 2.8D-02, -2.6D-02, 1.8D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.556528 1 C s 46 1.353182 2 Cl py
# 93 1.300080 4 Cl py 43 -1.265360 2 Cl py
# 90 -1.211842 4 Cl py 10 -1.019245 1 C s
# 49 -0.746782 2 Cl py 96 -0.743617 4 Cl py
# 70 -0.603799 3 H s 37 0.498746 2 Cl py
#
# Vector 73 Occ=0.000000D+00 E= 2.221372D+00
# MO Center= 1.2D-01, -3.1D-02, 6.3D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.450647 4 Cl px 89 1.349924 4 Cl px
# 47 1.170925 2 Cl pz 44 -1.043530 2 Cl pz
# 95 0.972711 4 Cl px 42 -0.782516 2 Cl px
# 45 0.780079 2 Cl px 50 -0.694264 2 Cl pz
# 35 0.662470 2 Cl s 82 -0.662917 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 2.261959D+00
# MO Center= 2.4D-01, 3.4D-03, 9.9D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.426864 4 Cl py 90 -1.268593 4 Cl py
# 46 -1.169116 2 Cl py 43 1.061301 2 Cl py
# 96 -0.825608 4 Cl py 47 0.788188 2 Cl pz
# 49 0.696192 2 Cl py 44 -0.669456 2 Cl pz
# 84 0.491105 4 Cl py 103 -0.492057 4 Cl dxy
#
# Vector 75 Occ=0.000000D+00 E= 2.269811D+00
# MO Center= 1.3D-01, -5.0D-03, 6.4D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.249102 4 Cl px 89 -1.133410 4 Cl px
# 47 1.083920 2 Cl pz 44 -1.022055 2 Cl pz
# 14 -0.761756 1 C s 45 0.749667 2 Cl px
# 95 -0.694952 4 Cl px 50 -0.641899 2 Cl pz
# 42 -0.634272 2 Cl px 93 -0.493596 4 Cl py
#
# Vector 76 Occ=0.000000D+00 E= 2.317750D+00
# MO Center= 1.1D-01, -7.4D-02, 5.7D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.230243 4 Cl pz 45 -1.048917 2 Cl px
# 91 -1.006512 4 Cl pz 42 0.864704 2 Cl px
# 13 0.705523 1 C pz 46 0.704759 2 Cl py
# 97 -0.606885 4 Cl pz 43 -0.594343 2 Cl py
# 57 -0.544347 2 Cl dxz 48 0.476875 2 Cl px
#
# Vector 77 Occ=0.000000D+00 E= 2.328779D+00
# MO Center= 1.7D-01, -4.1D-02, 8.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.228633 1 C s 45 0.698840 2 Cl px
# 105 0.680609 4 Cl dyy 51 -0.668274 2 Cl s
# 98 -0.667029 4 Cl s 58 0.620848 2 Cl dyy
# 42 -0.582165 2 Cl px 111 -0.528854 4 Cl dyy
# 92 0.511567 4 Cl px 59 -0.504064 2 Cl dyz
#
# Vector 78 Occ=0.000000D+00 E= 2.335392D+00
# MO Center= 1.2D-01, -4.7D-02, 7.9D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.827988 1 C s 68 1.172775 3 H s
# 103 1.128863 4 Cl dxy 56 0.806045 2 Cl dxy
# 59 0.809144 2 Cl dyz 109 -0.755938 4 Cl dxy
# 69 -0.718796 3 H s 70 -0.563206 3 H s
# 16 0.537523 1 C py 65 -0.539716 2 Cl dyz
#
# Vector 79 Occ=0.000000D+00 E= 2.343424D+00
# MO Center= 3.9D-02, -1.4D-02, 1.7D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.145196 2 Cl dyz 103 -1.081703 4 Cl dxy
# 65 -0.737880 2 Cl dyz 109 0.718771 4 Cl dxy
# 46 0.517917 2 Cl py 93 -0.474254 4 Cl py
# 43 -0.445294 2 Cl py 56 0.443499 2 Cl dxy
# 90 0.412799 4 Cl py 62 -0.323356 2 Cl dxy
#
# Vector 80 Occ=0.000000D+00 E= 2.355519D+00
# MO Center= 8.9D-02, -4.9D-02, 5.1D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.764681 2 Cl s 98 -0.765030 4 Cl s
# 94 -0.754691 4 Cl pz 17 0.656996 1 C pz
# 57 -0.649733 2 Cl dxz 47 -0.600544 2 Cl pz
# 58 0.576844 2 Cl dyy 63 0.552610 2 Cl dxz
# 91 0.536005 4 Cl pz 45 0.530770 2 Cl px
#
# Vector 81 Occ=0.000000D+00 E= 2.401545D+00
# MO Center= 1.5D-03, 8.5D-02, -2.3D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.625357 1 C s 35 -1.364609 2 Cl s
# 82 -1.369725 4 Cl s 94 -1.066250 4 Cl pz
# 45 -0.901136 2 Cl px 57 -0.890600 2 Cl dxz
# 91 0.828401 4 Cl pz 14 -0.800565 1 C s
# 108 0.744967 4 Cl dxx 68 -0.738938 3 H s
#
# Vector 82 Occ=0.000000D+00 E= 2.442519D+00
# MO Center= 8.7D-02, -3.4D-02, 5.2D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.173985 4 Cl dyz 112 -1.071051 4 Cl dyz
# 56 -1.035174 2 Cl dxy 62 0.925769 2 Cl dxy
# 28 -0.753673 1 C dyz 59 0.522639 2 Cl dyz
# 65 -0.458224 2 Cl dyz 104 0.429963 4 Cl dxz
# 103 0.399801 4 Cl dxy 25 0.344576 1 C dxy
#
# Vector 83 Occ=0.000000D+00 E= 2.496316D+00
# MO Center= 6.2D-02, -2.0D-02, 2.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.303525 1 C s 106 -0.955072 4 Cl dyz
# 110 0.912042 4 Cl dxz 104 -0.894602 4 Cl dxz
# 112 0.872342 4 Cl dyz 59 0.798154 2 Cl dyz
# 65 -0.711835 2 Cl dyz 61 0.654042 2 Cl dxx
# 29 -0.588397 1 C dzz 12 0.583707 1 C py
#
# Vector 84 Occ=0.000000D+00 E= 2.520989D+00
# MO Center= 9.6D-02, -2.9D-02, -2.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.470083 1 C s 68 1.253416 3 H s
# 82 -0.984092 4 Cl s 66 0.822886 2 Cl dzz
# 35 -0.788971 2 Cl s 56 -0.775365 2 Cl dxy
# 62 0.734758 2 Cl dxy 69 -0.732539 3 H s
# 10 0.723640 1 C s 110 -0.665822 4 Cl dxz
#
# Vector 85 Occ=0.000000D+00 E= 2.521272D+00
# MO Center= -2.4D-02, 4.9D-02, 2.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.226128 4 Cl dxz 110 -1.064215 4 Cl dxz
# 35 -0.709433 2 Cl s 106 -0.688311 4 Cl dyz
# 112 0.662748 4 Cl dyz 13 0.625219 1 C pz
# 50 -0.602623 2 Cl pz 60 0.584498 2 Cl dzz
# 57 -0.570205 2 Cl dxz 63 0.566735 2 Cl dxz
#
# Vector 86 Occ=0.000000D+00 E= 2.640921D+00
# MO Center= -7.4D-01, 4.2D-01, -4.4D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.440115 3 H s 14 2.726423 1 C s
# 10 -2.128688 1 C s 12 -1.628757 1 C py
# 67 -1.272420 3 H s 70 -1.212045 3 H s
# 16 1.161206 1 C py 7 0.807485 1 C px
# 75 -0.790321 3 H py 69 -0.576816 3 H s
#
# Vector 87 Occ=0.000000D+00 E= 2.668796D+00
# MO Center= -5.3D-02, -3.0D-02, -2.9D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.675592 2 Cl s 82 -4.629071 4 Cl s
# 13 2.187888 1 C pz 111 1.302785 4 Cl dyy
# 64 -1.213150 2 Cl dyy 108 1.211742 4 Cl dxx
# 34 -1.185041 2 Cl s 81 1.173615 4 Cl s
# 63 -1.064266 2 Cl dxz 11 -1.014916 1 C px
#
# Vector 88 Occ=0.000000D+00 E= 2.688148D+00
# MO Center= -3.5D-01, 1.5D-01, -1.9D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.631488 1 C s 82 -3.176262 4 Cl s
# 35 -3.117629 2 Cl s 68 1.612347 3 H s
# 11 1.455535 1 C px 8 -1.023855 1 C py
# 6 -0.962141 1 C s 27 -0.944150 1 C dyy
# 108 0.929208 4 Cl dxx 63 0.887440 2 Cl dxz
#
# Vector 89 Occ=0.000000D+00 E= 2.958528D+00
# MO Center= -4.6D-01, 1.4D-01, -2.5D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.709206 1 C s 35 -2.630925 2 Cl s
# 82 -2.621003 4 Cl s 68 -2.395115 3 H s
# 94 1.880789 4 Cl pz 29 1.600988 1 C dzz
# 45 1.460502 2 Cl px 8 1.213253 1 C py
# 14 -1.211721 1 C s 6 1.179908 1 C s
#
# Vector 90 Occ=0.000000D+00 E= 3.147806D+00
# MO Center= -7.4D-01, 2.5D-01, -4.0D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.882210 3 H s 10 -2.332526 1 C s
# 25 1.555978 1 C dxy 14 1.374342 1 C s
# 19 -1.261651 1 C dxy 35 1.214009 2 Cl s
# 82 1.212377 4 Cl s 28 1.080173 1 C dyz
# 26 -0.848677 1 C dxz 8 -0.821585 1 C py
#
# Vector 91 Occ=0.000000D+00 E= 3.165863D+00
# MO Center= -6.4D-01, 1.4D-01, -3.3D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.694855 1 C pz 94 1.462457 4 Cl pz
# 45 -1.222153 2 Cl px 13 1.157681 1 C pz
# 26 1.161899 1 C dxz 5 -0.977600 1 C pz
# 29 0.935487 1 C dzz 113 -0.870984 4 Cl dzz
# 63 -0.851513 2 Cl dxz 7 -0.777927 1 C px
#
# Vector 92 Occ=0.000000D+00 E= 3.303132D+00
# MO Center= -7.2D-01, 2.3D-01, -3.9D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.554258 3 H s 26 1.038460 1 C dxz
# 27 -0.846163 1 C dyy 20 -0.840842 1 C dxz
# 11 0.750410 1 C px 18 -0.716272 1 C dxx
# 29 -0.692554 1 C dzz 21 0.685680 1 C dyy
# 82 -0.661142 4 Cl s 6 -0.643381 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 3.337761D+00
# MO Center= -6.9D-01, 1.4D-01, -3.5D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 -1.328046 1 C dyz 35 1.316063 2 Cl s
# 82 -1.321961 4 Cl s 28 1.306205 1 C dyz
# 13 1.233863 1 C pz 26 1.213541 1 C dxz
# 9 0.911300 1 C pz 94 0.914729 4 Cl pz
# 20 -0.849105 1 C dxz 45 -0.707864 2 Cl px
#
# Vector 94 Occ=0.000000D+00 E= 3.387980D+00
# MO Center= -6.8D-01, 8.7D-02, -3.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.444155 3 H s 10 2.880056 1 C s
# 6 -2.747480 1 C s 27 -2.475488 1 C dyy
# 8 -2.427493 1 C py 75 -1.632953 3 H py
# 35 -1.609823 2 Cl s 82 -1.602871 4 Cl s
# 28 1.492325 1 C dyz 7 1.447579 1 C px
#
# Vector 95 Occ=0.000000D+00 E= 3.447983D+00
# MO Center= -5.9D-01, 1.5D-01, -3.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 113 1.117825 4 Cl dzz 10 1.091816 1 C s
# 94 -1.036967 4 Cl pz 20 0.989725 1 C dxz
# 69 -0.911952 3 H s 7 -0.894756 1 C px
# 24 -0.810622 1 C dxx 82 -0.807900 4 Cl s
# 63 -0.797591 2 Cl dxz 35 -0.767817 2 Cl s
#
# Vector 96 Occ=0.000000D+00 E= 3.458316D+00
# MO Center= -5.6D-01, 7.4D-02, -2.8D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.809706 2 Cl s 82 -1.789214 4 Cl s
# 20 -1.047525 1 C dxz 113 1.052163 4 Cl dzz
# 61 -0.919433 2 Cl dxx 9 -0.911515 1 C pz
# 34 0.836375 2 Cl s 51 -0.828840 2 Cl s
# 81 -0.822000 4 Cl s 98 0.825427 4 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 3.929577D+00
# MO Center= -1.1D+00, 8.2D-01, -7.1D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.075290 1 C s 71 0.950528 3 H px
# 10 0.913877 1 C s 74 -0.813287 3 H px
# 72 0.670201 3 H py 75 -0.540942 3 H py
# 51 -0.488436 2 Cl s 98 -0.484924 4 Cl s
# 34 0.456671 2 Cl s 81 0.449646 4 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 3.978530D+00
# MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 7.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.067668 3 H pz 76 -1.013600 3 H pz
# 13 0.989503 1 C pz 28 0.740559 1 C dyz
# 34 -0.706414 2 Cl s 81 0.696255 4 Cl s
# 22 -0.634114 1 C dyz 71 -0.491346 3 H px
# 74 0.467011 3 H px 11 -0.457984 1 C px
#
# Vector 99 Occ=0.000000D+00 E= 4.449975D+00
# MO Center= 5.3D-02, 1.7D-02, 2.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.613230 2 Cl s 82 7.621051 4 Cl s
# 34 4.763851 2 Cl s 81 4.769354 4 Cl s
# 14 3.823593 1 C s 113 -3.085513 4 Cl dzz
# 61 -3.035106 2 Cl dxx 66 -3.029570 2 Cl dzz
# 108 -2.977234 4 Cl dxx 64 -2.950190 2 Cl dyy
#
# Vector 100 Occ=0.000000D+00 E= 4.531651D+00
# MO Center= 9.3D-02, -2.0D-02, 4.6D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.161445 2 Cl s 82 -8.154765 4 Cl s
# 34 4.697084 2 Cl s 81 -4.695248 4 Cl s
# 64 -3.094589 2 Cl dyy 108 3.094957 4 Cl dxx
# 111 3.106748 4 Cl dyy 66 -3.037186 2 Cl dzz
# 61 -2.969443 2 Cl dxx 113 2.892824 4 Cl dzz
#
# Vector 101 Occ=0.000000D+00 E= 4.750596D+00
# MO Center= -9.5D-01, 6.2D-01, -5.8D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 -1.816208 2 Cl s 82 -1.801915 4 Cl s
# 10 1.738712 1 C s 69 -1.232256 3 H s
# 34 -1.170620 2 Cl s 81 -1.164354 4 Cl s
# 72 -0.970963 3 H py 19 0.903197 1 C dxy
# 22 0.780340 1 C dyz 64 0.706108 2 Cl dyy
#
# Vector 102 Occ=0.000000D+00 E= 8.628383D+00
# MO Center= -6.9D-01, 9.4D-02, -3.4D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.637911 1 C s 10 6.529099 1 C s
# 18 -3.189194 1 C dxx 21 -3.185685 1 C dyy
# 23 -3.194067 1 C dzz 24 -2.469752 1 C dxx
# 29 -2.470194 1 C dzz 27 -2.452058 1 C dyy
# 2 -1.818313 1 C s 14 -1.665580 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.427162D+01
# MO Center= 1.2D-01, -3.2D-02, 6.1D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.471189 2 Cl s 81 3.468183 4 Cl s
# 35 3.380574 2 Cl s 82 3.377140 4 Cl s
# 32 -2.222015 2 Cl s 79 -2.220078 4 Cl s
# 55 -1.831956 2 Cl dxx 58 -1.830518 2 Cl dyy
# 60 -1.830737 2 Cl dzz 102 -1.827771 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.430944D+01
# MO Center= 1.2D-01, -3.1D-02, 6.4D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.566027 2 Cl s 82 -3.568402 4 Cl s
# 34 3.459173 2 Cl s 81 -3.462217 4 Cl s
# 32 -2.221565 2 Cl s 79 2.223499 4 Cl s
# 55 -1.851539 2 Cl dxx 107 1.856103 4 Cl dzz
# 58 -1.845394 2 Cl dyy 60 -1.847676 2 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.578859D+01
# MO Center= 1.3D-01, -3.3D-02, 6.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.331890 2 Cl py 37 2.309250 2 Cl py
# 87 2.277846 4 Cl py 84 2.255738 4 Cl py
# 43 -1.639825 2 Cl py 90 -1.602022 4 Cl py
# 46 0.851421 2 Cl py 93 0.833094 4 Cl py
# 86 0.790449 4 Cl px 83 0.782810 4 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.579788D+01
# MO Center= 1.2D-01, -3.2D-02, 6.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.395258 4 Cl px 83 2.372146 4 Cl px
# 41 -1.782052 2 Cl pz 38 -1.764764 2 Cl pz
# 89 -1.685461 4 Cl px 39 -1.433900 2 Cl px
# 36 -1.420162 2 Cl px 44 1.253428 2 Cl pz
# 42 1.009514 2 Cl px 92 0.882416 4 Cl px
#
# Vector 107 Occ=0.000000D+00 E= 2.588966D+01
# MO Center= 1.2D-01, -3.1D-02, 5.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.412964 4 Cl py 84 2.391884 4 Cl py
# 40 -2.133956 2 Cl py 37 -2.115284 2 Cl py
# 90 -1.712303 4 Cl py 43 1.513594 2 Cl py
# 41 1.173642 2 Cl pz 38 1.163395 2 Cl pz
# 93 0.924817 4 Cl py 44 -0.833530 2 Cl pz
#
# Vector 108 Occ=0.000000D+00 E= 2.597870D+01
# MO Center= 1.2D-01, -3.3D-02, 6.7D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.311634 4 Cl px 83 2.293325 4 Cl px
# 41 1.926308 2 Cl pz 38 1.910991 2 Cl pz
# 89 -1.651253 4 Cl px 39 1.460162 2 Cl px
# 36 1.448664 2 Cl px 44 -1.374665 2 Cl pz
# 42 -1.044549 2 Cl px 92 0.904884 4 Cl px
#
# Vector 109 Occ=0.000000D+00 E= 2.669101D+01
# MO Center= 1.0D-01, -3.1D-02, 5.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.476201 4 Cl pz 88 2.478166 4 Cl pz
# 36 -2.000595 2 Cl px 39 -2.002111 2 Cl px
# 91 -1.893478 4 Cl pz 42 1.529987 2 Cl px
# 94 1.336986 4 Cl pz 38 1.209080 2 Cl pz
# 41 1.210028 2 Cl pz 45 -1.076938 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.725749D+01
# MO Center= 1.1D-01, -3.0D-02, 5.5D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.512045 4 Cl pz 88 2.502582 4 Cl pz
# 91 -1.975651 4 Cl pz 36 1.903577 2 Cl px
# 39 1.896308 2 Cl px 38 -1.554156 2 Cl pz
# 41 -1.548462 2 Cl pz 42 -1.499069 2 Cl px
# 94 1.478944 4 Cl pz 44 1.219337 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.411135D+01
# MO Center= -7.0D-01, 1.0D-01, -3.5D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.819614 1 C s 6 5.397135 1 C s
# 2 -4.401576 1 C s 29 -2.800118 1 C dzz
# 24 -2.763776 1 C dxx 18 -2.662221 1 C dxx
# 23 -2.666044 1 C dzz 21 -2.644830 1 C dyy
# 27 -2.641805 1 C dyy 1 2.512768 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210515D+02
# MO Center= 1.2D-01, -3.2D-02, 6.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.400451 2 Cl s 78 1.397832 4 Cl s
# 32 -1.248794 2 Cl s 79 -1.246454 4 Cl s
# 30 -1.100727 2 Cl s 77 -1.098669 4 Cl s
# 34 0.777999 2 Cl s 81 0.776557 4 Cl s
# 35 0.766938 2 Cl s 82 0.765378 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210813D+02
# MO Center= 1.2D-01, -3.1D-02, 6.5D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.398071 2 Cl s 78 -1.400690 4 Cl s
# 32 -1.247780 2 Cl s 79 1.250114 4 Cl s
# 30 -1.098718 2 Cl s 77 1.100777 4 Cl s
# 35 0.799820 2 Cl s 82 -0.801145 4 Cl s
# 34 0.772869 2 Cl s 81 -0.774331 4 Cl s
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015838D+02
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653934 2 Cl s 30 0.411636 2 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015837D+02
# MO Center= -4.8D-01, 2.8D-01, 1.4D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653934 4 Cl s 77 0.411636 4 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.029150D+01
# MO Center= -6.8D-01, 9.5D-02, -3.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565388 1 C s 2 0.454259 1 C s
# 10 0.052509 1 C s 6 0.027670 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.497458D+00
# MO Center= 7.2D-01, -3.4D-01, -1.2D+00, r^2= 6.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.612302 2 Cl s 32 0.500669 2 Cl s
# 31 -0.327236 2 Cl s 30 -0.121757 2 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.497362D+00
# MO Center= -4.8D-01, 2.8D-01, 1.4D+00, r^2= 6.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.612301 4 Cl s 79 0.500669 4 Cl s
# 78 -0.327236 4 Cl s 77 -0.121757 4 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.261914D+00
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.976799 2 Cl px 38 -0.677089 2 Cl pz
# 37 -0.329888 2 Cl py 39 0.264137 2 Cl px
# 41 -0.183090 2 Cl pz 40 -0.089201 2 Cl py
# 42 0.042006 2 Cl px 44 -0.029089 2 Cl pz
#
# Vector 7 Occ=1.000000D+00 E=-7.261815D+00
# MO Center= -4.8D-01, 2.8D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.223411 4 Cl pz 88 0.330821 4 Cl pz
# 84 0.122399 4 Cl py 83 0.098460 4 Cl px
# 91 0.052568 4 Cl pz 87 0.033101 4 Cl py
# 86 0.026626 4 Cl px
#
# Vector 8 Occ=1.000000D+00 E=-7.251983D+00
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.985898 2 Cl pz 36 0.729458 2 Cl px
# 41 0.266508 2 Cl pz 39 0.197190 2 Cl px
# 37 0.136507 2 Cl py 44 0.041583 2 Cl pz
# 40 0.036904 2 Cl py 42 0.030832 2 Cl px
#
# Vector 9 Occ=1.000000D+00 E=-7.251888D+00
# MO Center= -4.8D-01, 2.8D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.225692 4 Cl px 86 0.331331 4 Cl px
# 84 -0.113061 4 Cl py 85 -0.087363 4 Cl pz
# 89 0.051751 4 Cl px 87 -0.030559 4 Cl py
#
# Vector 10 Occ=1.000000D+00 E=-7.251683D+00
# MO Center= 7.3D-01, -3.4D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.181163 2 Cl py 40 0.319296 2 Cl py
# 38 -0.303203 2 Cl pz 36 0.188667 2 Cl px
# 41 -0.081961 2 Cl pz 39 0.051005 2 Cl px
# 43 0.049912 2 Cl py
#
# Vector 11 Occ=1.000000D+00 E=-7.251588D+00
# MO Center= -4.8D-01, 2.8D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 1.222660 4 Cl py 87 0.330513 4 Cl py
# 85 -0.130701 4 Cl pz 83 0.103411 4 Cl px
# 90 0.051679 4 Cl py 88 -0.035330 4 Cl pz
# 86 0.027958 4 Cl px
#
# Vector 12 Occ=1.000000D+00 E=-9.174465D-01
# MO Center= -1.0D-01, 3.4D-02, -5.9D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.422990 2 Cl s 81 0.422384 4 Cl s
# 6 0.258029 1 C s 33 -0.235968 2 Cl s
# 80 -0.235631 4 Cl s 35 0.152228 2 Cl s
# 82 0.151982 4 Cl s 32 -0.130305 2 Cl s
# 79 -0.130122 4 Cl s 2 -0.093910 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.504988D-01
# MO Center= 5.9D-03, -8.0D-03, 4.6D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.507525 2 Cl s 81 -0.507907 4 Cl s
# 33 -0.281550 2 Cl s 80 0.281771 4 Cl s
# 35 0.195118 2 Cl s 82 -0.195279 4 Cl s
# 32 -0.155233 2 Cl s 79 0.155356 4 Cl s
# 9 -0.088955 1 C pz 31 0.075897 2 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.324774D-01
# MO Center= -3.9D-01, 2.4D-01, -2.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.407969 1 C s 34 -0.276696 2 Cl s
# 81 -0.277038 4 Cl s 35 -0.170028 2 Cl s
# 82 -0.170243 4 Cl s 33 0.155531 2 Cl s
# 80 0.155728 4 Cl s 68 0.154848 3 H s
# 94 -0.138265 4 Cl pz 10 0.132309 1 C s
#
# Vector 15 Occ=1.000000D+00 E=-4.853832D-01
# MO Center= -3.8D-01, 2.0D-01, -2.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.224295 2 Cl pz 94 -0.200109 4 Cl pz
# 68 -0.189710 3 H s 7 0.171450 1 C px
# 8 -0.147571 1 C py 38 -0.145035 2 Cl pz
# 67 -0.129366 3 H s 85 0.129696 4 Cl pz
# 93 -0.123631 4 Cl py 3 0.116319 1 C px
#
# Vector 16 Occ=1.000000D+00 E=-4.646368D-01
# MO Center= -6.9D-03, -1.1D-02, 4.4D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.314568 4 Cl pz 45 0.298211 2 Cl px
# 9 0.215287 1 C pz 85 0.205118 4 Cl pz
# 36 -0.192596 2 Cl px 91 -0.152173 4 Cl pz
# 82 -0.146023 4 Cl s 35 0.144997 2 Cl s
# 42 0.142105 2 Cl px 5 0.135512 1 C pz
#
# Vector 17 Occ=1.000000D+00 E=-3.915132D-01
# MO Center= -5.9D-02, -2.3D-02, -2.5D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.283447 2 Cl py 92 0.246798 4 Cl px
# 93 0.238520 4 Cl py 37 -0.174700 2 Cl py
# 45 0.160527 2 Cl px 49 0.155402 2 Cl py
# 83 -0.154896 4 Cl px 84 -0.147570 4 Cl py
# 95 0.136266 4 Cl px 96 0.133981 4 Cl py
#
# Vector 18 Occ=1.000000D+00 E=-3.402157D-01
# MO Center= 1.3D-01, -3.0D-02, -2.7D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -0.393863 4 Cl py 46 0.391664 2 Cl py
# 49 0.250337 2 Cl py 96 -0.250637 4 Cl py
# 37 -0.242636 2 Cl py 84 0.243796 4 Cl py
# 43 0.183729 2 Cl py 90 -0.184466 4 Cl py
# 47 -0.137461 2 Cl pz 50 -0.086169 2 Cl pz
#
# Vector 19 Occ=1.000000D+00 E=-3.396172D-01
# MO Center= -2.7D-02, 3.2D-02, 7.1D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.269139 4 Cl px 93 -0.259705 4 Cl py
# 45 0.234994 2 Cl px 47 0.207896 2 Cl pz
# 46 -0.198354 2 Cl py 95 0.173213 4 Cl px
# 83 -0.167338 4 Cl px 96 -0.168054 4 Cl py
# 84 0.159942 4 Cl py 36 -0.146644 2 Cl px
#
# Vector 20 Occ=1.000000D+00 E=-3.305284D-01
# MO Center= 6.9D-02, -2.8D-02, 4.3D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -0.398349 4 Cl px 47 0.375487 2 Cl pz
# 95 -0.264371 4 Cl px 50 0.244075 2 Cl pz
# 83 0.243115 4 Cl px 38 -0.232520 2 Cl pz
# 89 -0.184014 4 Cl px 44 0.177071 2 Cl pz
# 45 0.162510 2 Cl px 94 0.131301 4 Cl pz
#
# Vector 21 Occ=0.000000D+00 E=-1.121395D-01
# MO Center= -5.6D-01, -8.0D-02, -2.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.355213 1 C py 10 -0.300566 1 C s
# 8 0.264293 1 C py 11 0.239383 1 C px
# 16 0.220043 1 C py 93 -0.189374 4 Cl py
# 4 0.185880 1 C py 96 -0.182286 4 Cl py
# 49 -0.175383 2 Cl py 7 0.172955 1 C px
#
# Vector 22 Occ=0.000000D+00 E=-1.672420D-02
# MO Center= -5.7D-01, 3.9D-01, -3.6D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.854051 1 C s 70 -1.476281 3 H s
# 51 -1.444862 2 Cl s 98 -1.444944 4 Cl s
# 10 1.191016 1 C s 101 0.617836 4 Cl pz
# 15 0.486946 1 C px 52 0.424391 2 Cl px
# 54 -0.387566 2 Cl pz 97 0.373820 4 Cl pz
#
# Vector 23 Occ=0.000000D+00 E= 1.492927D-03
# MO Center= -4.1D-01, 9.3D-01, -4.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.393691 3 H s 51 -1.340322 2 Cl s
# 98 -1.334804 4 Cl s 14 1.226339 1 C s
# 15 1.124074 1 C px 16 -0.797012 1 C py
# 101 0.731104 4 Cl pz 17 0.705049 1 C pz
# 54 -0.574287 2 Cl pz 52 0.521057 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 2.004982D-02
# MO Center= 1.9D-01, 2.5D-02, 8.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.695012 2 Cl s 98 -2.692511 4 Cl s
# 17 2.122646 1 C pz 101 1.372129 4 Cl pz
# 52 -1.228355 2 Cl px 15 -0.980427 1 C px
# 54 0.623322 2 Cl pz 16 0.503438 1 C py
# 53 0.323901 2 Cl py 99 0.305203 4 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 4.158966D-02
# MO Center= 7.2D-02, -1.6D-01, 7.3D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.601963 1 C s 70 -2.194045 3 H s
# 10 -1.817861 1 C s 98 -1.610356 4 Cl s
# 51 -1.602136 2 Cl s 101 0.987590 4 Cl pz
# 52 0.873112 2 Cl px 15 0.624763 1 C px
# 53 -0.462336 2 Cl py 97 -0.436962 4 Cl pz
#
# Vector 26 Occ=0.000000D+00 E= 5.795308D-02
# MO Center= -4.4D-01, 2.3D-01, -2.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.918410 1 C s 51 -1.750791 2 Cl s
# 98 -1.748516 4 Cl s 15 1.246272 1 C px
# 17 0.554786 1 C pz 100 0.548446 4 Cl py
# 52 0.536119 2 Cl px 53 0.408047 2 Cl py
# 101 0.365783 4 Cl pz 49 -0.265694 2 Cl py
#
# Vector 27 Occ=0.000000D+00 E= 6.641667D-02
# MO Center= -8.3D-01, 2.1D-01, -4.4D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 0.819325 1 C pz 54 0.622393 2 Cl pz
# 13 -0.616036 1 C pz 99 -0.584151 4 Cl px
# 51 0.528602 2 Cl s 98 -0.528092 4 Cl s
# 97 -0.490385 4 Cl pz 50 -0.446257 2 Cl pz
# 35 -0.396973 2 Cl s 82 0.396676 4 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.617746D-02
# MO Center= -1.4D-01, -1.8D-01, -1.9D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.845061 1 C s 51 -4.657050 2 Cl s
# 98 -4.656186 4 Cl s 15 3.406263 1 C px
# 17 1.718784 1 C pz 54 -1.311739 2 Cl pz
# 99 -1.097943 4 Cl px 10 -0.956518 1 C s
# 101 0.679788 4 Cl pz 16 -0.604753 1 C py
#
# Vector 29 Occ=0.000000D+00 E= 9.089822D-02
# MO Center= 1.8D-02, -3.5D-01, 8.7D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 1.329890 2 Cl py 100 -1.128531 4 Cl py
# 101 0.616510 4 Cl pz 17 -0.524498 1 C pz
# 49 -0.517964 2 Cl py 96 0.406037 4 Cl py
# 99 -0.391103 4 Cl px 97 -0.381241 4 Cl pz
# 51 -0.293122 2 Cl s 98 0.288997 4 Cl s
#
# Vector 30 Occ=0.000000D+00 E= 9.449258D-02
# MO Center= -1.9D-01, 2.6D-01, -1.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 -2.295511 3 H s 51 2.178632 2 Cl s
# 98 2.172070 4 Cl s 15 -1.402682 1 C px
# 10 -1.079821 1 C s 100 1.016634 4 Cl py
# 14 -0.930456 1 C s 53 0.898160 2 Cl py
# 50 0.586392 2 Cl pz 17 -0.572816 1 C pz
#
# Vector 31 Occ=0.000000D+00 E= 9.512501D-02
# MO Center= -1.3D-01, 2.7D-01, -1.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.625043 1 C pz 51 1.457367 2 Cl s
# 98 -1.445210 4 Cl s 15 -0.754100 1 C px
# 48 -0.735714 2 Cl px 97 0.692241 4 Cl pz
# 101 -0.692652 4 Cl pz 52 0.642416 2 Cl px
# 100 -0.630443 4 Cl py 54 -0.601043 2 Cl pz
#
# Vector 32 Occ=0.000000D+00 E= 1.086178D-01
# MO Center= -5.9D-01, -6.8D-01, -1.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.620628 1 C py 53 -1.273615 2 Cl py
# 15 0.968901 1 C px 101 0.956091 4 Cl pz
# 100 -0.873493 4 Cl py 54 -0.729281 2 Cl pz
# 99 -0.697174 4 Cl px 14 0.612747 1 C s
# 35 0.570912 2 Cl s 82 0.572128 4 Cl s
#
# Vector 33 Occ=0.000000D+00 E= 1.227554D-01
# MO Center= 5.6D-01, -1.4D-01, 2.9D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.751083 1 C pz 99 1.964406 4 Cl px
# 54 -1.734501 2 Cl pz 15 -1.274508 1 C px
# 52 -1.072895 2 Cl px 51 1.047919 2 Cl s
# 98 -1.052675 4 Cl s 16 0.660986 1 C py
# 100 -0.523752 4 Cl py 48 0.502860 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.298634D-01
# MO Center= -1.3D+00, 1.2D+00, -8.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 6.933022 3 H s 14 -5.341358 1 C s
# 16 -3.676935 1 C py 15 2.083265 1 C px
# 17 1.834743 1 C pz 10 1.607264 1 C s
# 51 -1.551608 2 Cl s 98 -1.547355 4 Cl s
# 35 1.050834 2 Cl s 82 1.050406 4 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.438815D-01
# MO Center= -2.3D-01, -8.0D-02, -9.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 24.500403 1 C s 51 -11.709210 2 Cl s
# 98 -11.709875 4 Cl s 101 4.088189 4 Cl pz
# 15 3.364948 1 C px 52 3.264679 2 Cl px
# 70 -2.469314 3 H s 54 -2.280806 2 Cl pz
# 35 2.149028 2 Cl s 82 2.148468 4 Cl s
#
# Vector 36 Occ=0.000000D+00 E= 1.728459D-01
# MO Center= -5.4D-01, 7.3D-01, -4.2D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.130727 1 C s 69 -4.750065 3 H s
# 16 3.856888 1 C py 98 -3.343623 4 Cl s
# 70 -3.138662 3 H s 51 -2.749280 2 Cl s
# 10 2.729955 1 C s 53 -1.282601 2 Cl py
# 12 1.034031 1 C py 100 -1.019793 4 Cl py
#
# Vector 37 Occ=0.000000D+00 E= 1.746836D-01
# MO Center= -5.7D-01, 7.2D-02, -2.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 13.508351 2 Cl s 98 -13.376983 4 Cl s
# 17 8.108888 1 C pz 101 4.161941 4 Cl pz
# 52 -4.096411 2 Cl px 15 -3.745822 1 C px
# 82 3.076455 4 Cl s 35 -3.060769 2 Cl s
# 16 1.844040 1 C py 99 1.513891 4 Cl px
#
# Vector 38 Occ=0.000000D+00 E= 3.364899D-01
# MO Center= 1.2D-01, 3.5D-02, 4.5D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.490656 1 C s 51 -3.414696 2 Cl s
# 98 -3.418329 4 Cl s 69 -2.120734 3 H s
# 35 1.828674 2 Cl s 82 1.825519 4 Cl s
# 101 1.710048 4 Cl pz 52 1.402955 2 Cl px
# 16 1.192614 1 C py 10 1.167547 1 C s
#
# Vector 39 Occ=0.000000D+00 E= 3.590331D-01
# MO Center= -3.3D-02, 1.6D-01, -5.4D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -1.366418 4 Cl s 35 1.359561 2 Cl s
# 101 -0.979564 4 Cl pz 97 0.967333 4 Cl pz
# 54 -0.877467 2 Cl pz 48 -0.800419 2 Cl px
# 98 0.693347 4 Cl s 51 -0.671262 2 Cl s
# 50 0.651519 2 Cl pz 52 0.619255 2 Cl px
#
# Vector 40 Occ=0.000000D+00 E= 3.750420D-01
# MO Center= -7.7D-02, -1.2D-01, -9.3D-03, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.173182 2 Cl s 82 -1.167713 4 Cl s
# 97 1.046181 4 Cl pz 54 -1.025830 2 Cl pz
# 101 -0.999729 4 Cl pz 17 0.867267 1 C pz
# 50 0.781572 2 Cl pz 99 0.615374 4 Cl px
# 49 0.545717 2 Cl py 48 -0.541993 2 Cl px
#
# Vector 41 Occ=0.000000D+00 E= 3.877589D-01
# MO Center= -7.6D-02, -2.1D-01, 1.1D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.276586 1 C s 14 -5.844536 1 C s
# 6 -3.345418 1 C s 51 1.984093 2 Cl s
# 98 1.988153 4 Cl s 27 -1.802807 1 C dyy
# 24 -1.763374 1 C dxx 97 1.771344 4 Cl pz
# 29 -1.669872 1 C dzz 35 -1.630297 2 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.177691D-01
# MO Center= 5.3D-03, -1.4D-01, 8.2D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.723600 1 C s 70 2.121508 3 H s
# 16 -2.008107 1 C py 14 -1.818782 1 C s
# 69 1.336764 3 H s 6 -1.297873 1 C s
# 15 1.290424 1 C px 98 -1.183481 4 Cl s
# 51 -1.148523 2 Cl s 100 1.093702 4 Cl py
#
# Vector 43 Occ=0.000000D+00 E= 4.183455D-01
# MO Center= 5.7D-02, -6.3D-02, -7.9D-03, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.825667 1 C pz 97 1.598760 4 Cl pz
# 48 -1.185649 2 Cl px 50 1.015494 2 Cl pz
# 51 0.868479 2 Cl s 11 -0.838333 1 C px
# 98 -0.779735 4 Cl s 63 -0.699127 2 Cl dxz
# 49 0.512794 2 Cl py 82 -0.483707 4 Cl s
#
# Vector 44 Occ=0.000000D+00 E= 4.210924D-01
# MO Center= 1.9D-01, -6.3D-02, 9.6D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 -0.973661 2 Cl px 35 0.891925 2 Cl s
# 82 0.888903 4 Cl s 96 -0.835264 4 Cl py
# 97 -0.705431 4 Cl pz 52 0.657192 2 Cl px
# 109 -0.577115 4 Cl dxy 15 -0.568751 1 C px
# 49 -0.570005 2 Cl py 100 0.563482 4 Cl py
#
# Vector 45 Occ=0.000000D+00 E= 4.355048D-01
# MO Center= -2.4D-02, 2.9D-01, -1.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.411216 1 C s 51 -3.964692 2 Cl s
# 98 -3.951577 4 Cl s 70 -2.805226 3 H s
# 69 -2.446401 3 H s 16 2.046745 1 C py
# 48 1.067792 2 Cl px 97 1.054253 4 Cl pz
# 15 0.907354 1 C px 53 -0.752744 2 Cl py
#
# Vector 46 Occ=0.000000D+00 E= 4.364885D-01
# MO Center= 1.5D-01, 2.6D-02, 1.0D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.005807 2 Cl py 96 -0.998146 4 Cl py
# 95 0.990430 4 Cl px 48 -0.896703 2 Cl px
# 99 -0.896525 4 Cl px 98 0.819928 4 Cl s
# 100 0.816767 4 Cl py 17 -0.811093 1 C pz
# 52 0.792693 2 Cl px 53 -0.772347 2 Cl py
#
# Vector 47 Occ=0.000000D+00 E= 4.367737D-01
# MO Center= 4.3D-01, 1.2D-01, 1.4D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 2.394985 4 Cl s 35 2.342368 2 Cl s
# 98 -1.328351 4 Cl s 14 1.274732 1 C s
# 51 -1.269327 2 Cl s 10 1.262789 1 C s
# 50 1.245017 2 Cl pz 95 1.206135 4 Cl px
# 54 -0.991989 2 Cl pz 81 -0.935062 4 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 4.448839D-01
# MO Center= 2.2D-01, -6.1D-02, 1.3D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.376690 2 Cl px 95 -1.254389 4 Cl px
# 99 1.059938 4 Cl px 52 -0.979930 2 Cl px
# 13 -0.703133 1 C pz 65 -0.663224 2 Cl dyz
# 97 -0.648571 4 Cl pz 17 0.536015 1 C pz
# 92 0.493510 4 Cl px 54 -0.475870 2 Cl pz
#
# Vector 49 Occ=0.000000D+00 E= 4.667114D-01
# MO Center= -2.7D-01, 3.1D-01, -2.0D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.159023 1 C s 70 -2.729842 3 H s
# 10 -2.618104 1 C s 69 -2.248184 3 H s
# 16 1.758127 1 C py 35 -1.584055 2 Cl s
# 82 -1.583058 4 Cl s 6 1.103070 1 C s
# 96 -1.079019 4 Cl py 51 0.956336 2 Cl s
#
# Vector 50 Occ=0.000000D+00 E= 4.801198D-01
# MO Center= -4.2D-01, -2.0D-01, -1.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.282312 1 C s 51 -1.696813 2 Cl s
# 98 -1.689993 4 Cl s 14 1.634576 1 C s
# 6 -1.575340 1 C s 35 1.575291 2 Cl s
# 82 1.573796 4 Cl s 27 -0.983475 1 C dyy
# 24 -0.888954 1 C dxx 29 -0.827181 1 C dzz
#
# Vector 51 Occ=0.000000D+00 E= 4.871567D-01
# MO Center= 9.5D-02, 2.6D-01, -1.5D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 4.373425 2 Cl s 98 -4.384648 4 Cl s
# 82 2.059317 4 Cl s 35 -2.046670 2 Cl s
# 17 1.812755 1 C pz 13 1.383965 1 C pz
# 101 1.151429 4 Cl pz 81 -0.894945 4 Cl s
# 34 0.889699 2 Cl s 52 -0.878035 2 Cl px
#
# Vector 52 Occ=0.000000D+00 E= 4.945691D-01
# MO Center= -3.0D-03, -3.1D-01, 7.2D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.313611 2 Cl s 98 -3.317534 4 Cl s
# 35 -1.591351 2 Cl s 82 1.594386 4 Cl s
# 17 1.419545 1 C pz 49 1.169764 2 Cl py
# 52 -1.035846 2 Cl px 13 0.993547 1 C pz
# 96 -0.919165 4 Cl py 101 0.806192 4 Cl pz
#
# Vector 53 Occ=0.000000D+00 E= 5.329188D-01
# MO Center= -1.2D+00, 6.6D-01, -7.1D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.177941 1 C s 14 -5.219608 1 C s
# 69 -4.046988 3 H s 35 -3.220372 2 Cl s
# 82 -3.221718 4 Cl s 6 -2.905226 1 C s
# 51 2.073305 2 Cl s 98 2.068089 4 Cl s
# 70 1.957118 3 H s 29 -1.725779 1 C dzz
#
# Vector 54 Occ=0.000000D+00 E= 5.494621D-01
# MO Center= -1.0D+00, 9.1D-02, -4.9D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.834839 1 C s 51 -2.471242 2 Cl s
# 98 -2.476628 4 Cl s 69 -2.253657 3 H s
# 12 1.415879 1 C py 35 1.300089 2 Cl s
# 82 1.299733 4 Cl s 52 0.783511 2 Cl px
# 11 0.739621 1 C px 101 0.644162 4 Cl pz
#
# Vector 55 Occ=0.000000D+00 E= 6.018291D-01
# MO Center= -3.6D-01, 5.1D-02, -1.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.853304 1 C s 82 8.249664 4 Cl s
# 35 7.977158 2 Cl s 98 -6.477920 4 Cl s
# 51 -6.265490 2 Cl s 10 -5.743143 1 C s
# 81 -2.830212 4 Cl s 34 -2.730639 2 Cl s
# 15 2.295428 1 C px 6 2.088372 1 C s
#
# Vector 56 Occ=0.000000D+00 E= 6.021960D-01
# MO Center= 4.2D-02, -3.1D-02, 4.5D-04, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.954072 2 Cl s 82 -7.659091 4 Cl s
# 51 -6.215164 2 Cl s 98 5.978968 4 Cl s
# 17 -3.014566 1 C pz 34 -2.889607 2 Cl s
# 81 2.788502 4 Cl s 101 -1.956140 4 Cl pz
# 61 -1.784818 2 Cl dxx 52 1.636325 2 Cl px
#
# Vector 57 Occ=0.000000D+00 E= 6.737588D-01
# MO Center= -3.6D-01, 1.6D-01, -2.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.925948 2 Cl s 82 -4.928600 4 Cl s
# 51 -3.976742 2 Cl s 98 3.975260 4 Cl s
# 17 -2.776710 1 C pz 13 2.437422 1 C pz
# 34 -1.560039 2 Cl s 81 1.560919 4 Cl s
# 52 1.512136 2 Cl px 15 1.280681 1 C px
#
# Vector 58 Occ=0.000000D+00 E= 7.338072D-01
# MO Center= -2.8D-01, 2.4D-01, -1.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.780498 1 C s 14 -2.440957 1 C s
# 12 2.177832 1 C py 68 -1.684906 3 H s
# 16 -1.405661 1 C py 70 1.401617 3 H s
# 6 -1.322981 1 C s 112 0.893674 4 Cl dyz
# 96 -0.798866 4 Cl py 49 -0.727696 2 Cl py
#
# Vector 59 Occ=0.000000D+00 E= 7.883909D-01
# MO Center= -1.8D-01, 4.4D-02, -9.6D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.992373 1 C s 82 2.889824 4 Cl s
# 35 2.869763 2 Cl s 98 -1.560614 4 Cl s
# 51 -1.547388 2 Cl s 68 1.534097 3 H s
# 12 -1.223981 1 C py 34 -1.203863 2 Cl s
# 81 -1.208094 4 Cl s 97 -0.962814 4 Cl pz
#
# Vector 60 Occ=0.000000D+00 E= 8.354568D-01
# MO Center= -4.8D-02, -7.6D-03, -1.8D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.570358 2 Cl s 82 -5.594262 4 Cl s
# 34 -2.275003 2 Cl s 81 2.283575 4 Cl s
# 98 2.209415 4 Cl s 51 -2.197424 2 Cl s
# 111 1.609939 4 Cl dyy 64 -1.536224 2 Cl dyy
# 97 1.537498 4 Cl pz 108 1.450230 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.633681D-01
# MO Center= -7.7D-01, 2.3D-01, -4.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -3.087825 4 Cl s 35 3.058298 2 Cl s
# 13 1.938113 1 C pz 98 1.284594 4 Cl s
# 51 -1.273915 2 Cl s 81 0.985037 4 Cl s
# 34 -0.977269 2 Cl s 11 -0.880249 1 C px
# 76 -0.881854 3 H pz 17 -0.854250 1 C pz
#
# Vector 62 Occ=0.000000D+00 E= 9.133135D-01
# MO Center= -4.1D-01, 3.5D-01, -2.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.869159 1 C s 35 -6.651955 2 Cl s
# 82 -6.604319 4 Cl s 14 -3.953576 1 C s
# 11 2.614774 1 C px 6 -2.177269 1 C s
# 34 2.134905 2 Cl s 81 2.118631 4 Cl s
# 51 2.076080 2 Cl s 98 2.061454 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 1.028687D+00
# MO Center= -5.7D-01, 2.3D-01, -3.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.198746 1 C s 14 -3.011297 1 C s
# 68 -2.151143 3 H s 25 -2.104820 1 C dxy
# 82 -1.512562 4 Cl s 35 -1.504117 2 Cl s
# 28 -1.145453 1 C dyz 70 1.000813 3 H s
# 11 -0.967380 1 C px 69 0.842053 3 H s
#
# Vector 64 Occ=0.000000D+00 E= 1.153047D+00
# MO Center= -5.4D-01, 1.6D-01, -2.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.851795 1 C s 82 -3.631636 4 Cl s
# 35 -3.603758 2 Cl s 14 -3.536956 1 C s
# 27 -2.618425 1 C dyy 51 1.845625 2 Cl s
# 98 1.850132 4 Cl s 11 1.754619 1 C px
# 6 -1.664790 1 C s 12 -1.470105 1 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.188633D+00
# MO Center= -5.1D-01, 2.1D-02, -2.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.980452 1 C s 35 -2.994947 2 Cl s
# 82 -2.947843 4 Cl s 26 -2.314278 1 C dxz
# 27 -2.083571 1 C dyy 6 -2.057678 1 C s
# 24 -1.905113 1 C dxx 68 1.696969 3 H s
# 69 -1.421926 3 H s 28 1.370350 1 C dyz
#
# Vector 66 Occ=0.000000D+00 E= 1.224868D+00
# MO Center= -5.9D-01, 1.3D-01, -3.0D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 4.206673 1 C pz 35 4.086855 2 Cl s
# 82 -4.101452 4 Cl s 26 2.428588 1 C dxz
# 11 -1.941854 1 C px 97 1.547110 4 Cl pz
# 24 -1.427857 1 C dxx 48 -1.399259 2 Cl px
# 29 1.357691 1 C dzz 94 1.272956 4 Cl pz
#
# Vector 67 Occ=0.000000D+00 E= 1.262661D+00
# MO Center= -7.7D-01, 3.0D-01, -4.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 2.330875 1 C dyz 25 -1.459389 1 C dxy
# 76 -1.437930 3 H pz 29 -1.131084 1 C dzz
# 82 -1.035866 4 Cl s 35 1.022157 2 Cl s
# 112 0.916513 4 Cl dyz 13 0.834362 1 C pz
# 63 0.675422 2 Cl dxz 74 0.667905 3 H px
#
# Vector 68 Occ=0.000000D+00 E= 1.378270D+00
# MO Center= -7.7D-01, 1.1D-01, -3.8D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.952145 1 C s 68 4.549142 3 H s
# 6 -4.142806 1 C s 27 -3.502170 1 C dyy
# 14 -3.229293 1 C s 29 -3.062740 1 C dzz
# 24 -2.844879 1 C dxx 75 -2.345191 3 H py
# 69 2.240764 3 H s 25 1.988140 1 C dxy
#
# Vector 69 Occ=0.000000D+00 E= 1.463066D+00
# MO Center= -1.1D+00, 5.5D-01, -6.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.106701 1 C s 29 -3.260548 1 C dzz
# 24 -2.751788 1 C dxx 69 -2.473969 3 H s
# 14 -2.174263 1 C s 68 -2.089497 3 H s
# 27 -1.944163 1 C dyy 6 -1.553626 1 C s
# 70 1.539577 3 H s 12 1.474487 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 1.735407D+00
# MO Center= 1.5D-01, -4.0D-02, 7.4D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.599427 2 Cl s 82 -11.584109 4 Cl s
# 51 -5.081255 2 Cl s 98 5.073145 4 Cl s
# 61 -3.619507 2 Cl dxx 64 -3.607193 2 Cl dyy
# 111 3.595231 4 Cl dyy 113 3.609754 4 Cl dzz
# 66 -3.567705 2 Cl dzz 108 3.576001 4 Cl dxx
#
# Vector 71 Occ=0.000000D+00 E= 1.753762D+00
# MO Center= 1.1D-01, -4.6D-02, 6.4D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.325359 2 Cl s 82 11.339068 4 Cl s
# 14 7.266477 1 C s 10 -5.523891 1 C s
# 51 -4.510692 2 Cl s 98 -4.515660 4 Cl s
# 113 -3.661258 4 Cl dzz 61 -3.594377 2 Cl dxx
# 66 -3.549264 2 Cl dzz 108 -3.489178 4 Cl dxx
#
# Vector 72 Occ=0.000000D+00 E= 2.218563D+00
# MO Center= 2.9D-02, -2.2D-02, 1.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.496296 1 C s 46 1.362528 2 Cl py
# 93 1.308657 4 Cl py 43 -1.273444 2 Cl py
# 90 -1.221434 4 Cl py 10 -0.953893 1 C s
# 49 -0.750817 2 Cl py 96 -0.747492 4 Cl py
# 70 -0.595470 3 H s 37 0.501876 2 Cl py
#
# Vector 73 Occ=0.000000D+00 E= 2.223848D+00
# MO Center= 1.2D-01, -2.8D-02, 6.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.450892 4 Cl px 89 1.350946 4 Cl px
# 47 1.217407 2 Cl pz 44 -1.082030 2 Cl pz
# 95 0.972474 4 Cl px 42 -0.755052 2 Cl px
# 45 0.744304 2 Cl px 50 -0.719123 2 Cl pz
# 35 0.662453 2 Cl s 82 -0.664424 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 2.267774D+00
# MO Center= 2.4D-01, 7.0D-03, 9.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.425607 4 Cl py 90 -1.268562 4 Cl py
# 46 -1.198068 2 Cl py 43 1.085729 2 Cl py
# 96 -0.820069 4 Cl py 47 0.718417 2 Cl pz
# 49 0.704228 2 Cl py 44 -0.609750 2 Cl pz
# 103 -0.506933 4 Cl dxy 84 0.491228 4 Cl py
#
# Vector 75 Occ=0.000000D+00 E= 2.272187D+00
# MO Center= 1.3D-01, -8.3D-03, 6.9D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.262675 4 Cl px 89 -1.145954 4 Cl px
# 47 1.085736 2 Cl pz 44 -1.023063 2 Cl pz
# 45 0.762552 2 Cl px 14 -0.722941 1 C s
# 95 -0.702187 4 Cl px 42 -0.646926 2 Cl px
# 50 -0.643058 2 Cl pz 68 0.508684 3 H s
#
# Vector 76 Occ=0.000000D+00 E= 2.319766D+00
# MO Center= 1.1D-01, -7.4D-02, 5.9D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.248147 4 Cl pz 45 -1.064654 2 Cl px
# 91 -1.018855 4 Cl pz 42 0.876376 2 Cl px
# 13 0.706481 1 C pz 46 0.702466 2 Cl py
# 97 -0.616879 4 Cl pz 43 -0.591206 2 Cl py
# 57 -0.534131 2 Cl dxz 48 0.485506 2 Cl px
#
# Vector 77 Occ=0.000000D+00 E= 2.333758D+00
# MO Center= 1.6D-01, -4.5D-02, 8.3D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.406423 1 C s 51 -0.723145 2 Cl s
# 98 -0.722146 4 Cl s 45 0.717997 2 Cl px
# 105 0.667577 4 Cl dyy 58 0.619788 2 Cl dyy
# 42 -0.598381 2 Cl px 111 -0.546951 4 Cl dyy
# 92 0.518712 4 Cl px 64 -0.515772 2 Cl dyy
#
# Vector 78 Occ=0.000000D+00 E= 2.340844D+00
# MO Center= 1.2D-01, -4.3D-02, 7.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.787489 1 C s 68 1.165943 3 H s
# 103 1.121124 4 Cl dxy 59 0.839340 2 Cl dyz
# 56 0.791440 2 Cl dxy 109 -0.750260 4 Cl dxy
# 69 -0.713795 3 H s 70 -0.569537 3 H s
# 65 -0.565137 2 Cl dyz 16 0.540917 1 C py
#
# Vector 79 Occ=0.000000D+00 E= 2.348020D+00
# MO Center= 3.6D-02, -1.6D-02, 1.7D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.146902 2 Cl dyz 103 -1.077952 4 Cl dxy
# 65 -0.739340 2 Cl dyz 109 0.716811 4 Cl dxy
# 46 0.519430 2 Cl py 93 -0.487428 4 Cl py
# 43 -0.447849 2 Cl py 56 0.445005 2 Cl dxy
# 90 0.424292 4 Cl py 62 -0.324613 2 Cl dxy
#
# Vector 80 Occ=0.000000D+00 E= 2.359445D+00
# MO Center= 8.9D-02, -5.5D-02, 5.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.755808 2 Cl s 98 -0.756497 4 Cl s
# 94 -0.749425 4 Cl pz 57 -0.659925 2 Cl dxz
# 17 0.650203 1 C pz 47 -0.598080 2 Cl pz
# 58 0.575894 2 Cl dyy 63 0.566131 2 Cl dxz
# 45 0.536388 2 Cl px 102 0.535838 4 Cl dxx
#
# Vector 81 Occ=0.000000D+00 E= 2.406739D+00
# MO Center= 3.3D-04, 8.3D-02, -2.3D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.813690 1 C s 35 -1.433281 2 Cl s
# 82 -1.439120 4 Cl s 94 -1.064826 4 Cl pz
# 45 -0.907206 2 Cl px 57 -0.905242 2 Cl dxz
# 14 -0.876224 1 C s 91 0.821994 4 Cl pz
# 108 0.763749 4 Cl dxx 68 -0.752493 3 H s
#
# Vector 82 Occ=0.000000D+00 E= 2.447301D+00
# MO Center= 9.0D-02, -3.2D-02, 5.3D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.179140 4 Cl dyz 112 -1.078244 4 Cl dyz
# 56 -1.042175 2 Cl dxy 62 0.933756 2 Cl dxy
# 28 -0.765526 1 C dyz 59 0.513255 2 Cl dyz
# 65 -0.453245 2 Cl dyz 104 0.416619 4 Cl dxz
# 103 0.409231 4 Cl dxy 109 -0.352350 4 Cl dxy
#
# Vector 83 Occ=0.000000D+00 E= 2.500105D+00
# MO Center= 7.1D-02, -1.9D-02, 3.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.235207 1 C s 106 -0.978703 4 Cl dyz
# 110 0.896762 4 Cl dxz 112 0.889914 4 Cl dyz
# 104 -0.880215 4 Cl dxz 59 0.794584 2 Cl dyz
# 65 -0.712262 2 Cl dyz 61 0.641037 2 Cl dxx
# 12 0.575719 1 C py 56 -0.575782 2 Cl dxy
#
# Vector 84 Occ=0.000000D+00 E= 2.522670D+00
# MO Center= 1.0D-01, -1.5D-02, 1.0D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.076297 4 Cl dxz 110 -0.902347 4 Cl dxz
# 13 0.695295 1 C pz 60 0.695606 2 Cl dzz
# 57 -0.589227 2 Cl dxz 63 0.578062 2 Cl dxz
# 50 -0.563134 2 Cl pz 61 0.559799 2 Cl dxx
# 82 0.553927 4 Cl s 106 -0.529795 4 Cl dyz
#
# Vector 85 Occ=0.000000D+00 E= 2.524419D+00
# MO Center= -1.8D-03, 2.1D-02, 3.6D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.376042 1 C s 68 1.252387 3 H s
# 35 -0.998264 2 Cl s 82 -0.958992 4 Cl s
# 110 -0.904521 4 Cl dxz 10 0.886439 1 C s
# 104 0.860859 4 Cl dxz 66 0.805101 2 Cl dzz
# 56 -0.749665 2 Cl dxy 69 -0.725288 3 H s
#
# Vector 86 Occ=0.000000D+00 E= 2.657092D+00
# MO Center= -7.9D-01, 4.5D-01, -4.8D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.893747 3 H s 14 2.463117 1 C s
# 12 -1.679602 1 C py 67 -1.375802 3 H s
# 70 -1.268686 3 H s 16 1.185882 1 C py
# 10 -1.163845 1 C s 75 -0.893035 3 H py
# 7 0.703335 1 C px 74 0.675437 3 H px
#
# Vector 87 Occ=0.000000D+00 E= 2.672177D+00
# MO Center= -6.1D-02, -2.6D-02, -8.1D-03, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -4.673768 4 Cl s 35 4.642109 2 Cl s
# 13 2.198352 1 C pz 111 1.317499 4 Cl dyy
# 108 1.228039 4 Cl dxx 64 -1.209423 2 Cl dyy
# 81 1.183023 4 Cl s 34 -1.170945 2 Cl s
# 63 -1.049898 2 Cl dxz 94 1.015404 4 Cl pz
#
# Vector 88 Occ=0.000000D+00 E= 2.712883D+00
# MO Center= -3.2D-01, 1.3D-01, -1.8D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.990426 1 C s 35 -3.165008 2 Cl s
# 82 -3.163534 4 Cl s 14 -1.482892 1 C s
# 11 1.385939 1 C px 8 -0.881660 1 C py
# 34 0.859496 2 Cl s 81 0.858634 4 Cl s
# 108 0.852384 4 Cl dxx 63 0.843745 2 Cl dxz
#
# Vector 89 Occ=0.000000D+00 E= 2.984739D+00
# MO Center= -4.9D-01, 1.4D-01, -2.6D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.403866 1 C s 35 -2.393878 2 Cl s
# 82 -2.384865 4 Cl s 68 -2.280532 3 H s
# 94 1.850291 4 Cl pz 29 1.615849 1 C dzz
# 45 1.437449 2 Cl px 8 1.234672 1 C py
# 6 1.208541 1 C s 14 -1.034629 1 C s
#
# Vector 90 Occ=0.000000D+00 E= 3.182003D+00
# MO Center= -6.4D-01, 1.4D-01, -3.3D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.771396 1 C pz 94 1.500386 4 Cl pz
# 13 1.254150 1 C pz 45 -1.253312 2 Cl px
# 26 1.181681 1 C dxz 5 -1.019010 1 C pz
# 29 0.970351 1 C dzz 35 0.938927 2 Cl s
# 113 -0.891564 4 Cl dzz 63 -0.868897 2 Cl dxz
#
# Vector 91 Occ=0.000000D+00 E= 3.182686D+00
# MO Center= -7.4D-01, 2.4D-01, -4.0D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.119138 3 H s 10 -2.132408 1 C s
# 25 1.540718 1 C dxy 14 1.336936 1 C s
# 28 1.175579 1 C dyz 82 1.175621 4 Cl s
# 19 -1.135208 1 C dxy 35 1.069498 2 Cl s
# 26 -1.015929 1 C dxz 8 -0.999522 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 3.342483D+00
# MO Center= -7.4D-01, 2.5D-01, -4.0D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.062603 3 H s 26 1.045239 1 C dxz
# 20 -0.787278 1 C dxz 7 -0.714402 1 C px
# 18 -0.686442 1 C dxx 21 0.659206 1 C dyy
# 11 0.625068 1 C px 27 -0.610155 1 C dyy
# 61 0.607646 2 Cl dxx 29 -0.595236 1 C dzz
#
# Vector 93 Occ=0.000000D+00 E= 3.385133D+00
# MO Center= -6.9D-01, 1.5D-01, -3.5D-01, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.395835 1 C dyz 28 -1.362747 1 C dyz
# 13 -1.088891 1 C pz 26 -1.066141 1 C dxz
# 82 1.053905 4 Cl s 35 -1.029150 2 Cl s
# 9 -0.916530 1 C pz 94 -0.880078 4 Cl pz
# 20 0.731581 1 C dxz 45 0.681866 2 Cl px
#
# Vector 94 Occ=0.000000D+00 E= 3.415140D+00
# MO Center= -6.9D-01, 1.2D-01, -3.5D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.346023 3 H s 10 2.697362 1 C s
# 6 -2.553909 1 C s 8 -2.447453 1 C py
# 27 -2.399332 1 C dyy 75 -1.672240 3 H py
# 7 1.509582 1 C px 35 -1.497844 2 Cl s
# 82 -1.482977 4 Cl s 11 1.446328 1 C px
#
# Vector 95 Occ=0.000000D+00 E= 3.471825D+00
# MO Center= -5.7D-01, 7.7D-02, -2.8D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -1.939947 4 Cl s 35 1.921516 2 Cl s
# 20 -1.118677 1 C dxz 113 1.040918 4 Cl dzz
# 61 -0.898653 2 Cl dxx 51 -0.856741 2 Cl s
# 98 0.857030 4 Cl s 9 -0.839588 1 C pz
# 81 -0.820989 4 Cl s 34 0.814176 2 Cl s
#
# Vector 96 Occ=0.000000D+00 E= 3.482295D+00
# MO Center= -5.9D-01, 1.0D-01, -3.0D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.050671 1 C s 35 -1.312667 2 Cl s
# 82 -1.282910 4 Cl s 6 -1.137946 1 C s
# 113 1.103494 4 Cl dzz 24 -1.053345 1 C dxx
# 20 0.983340 1 C dxz 94 -0.894486 4 Cl pz
# 19 0.851620 1 C dxy 27 -0.843528 1 C dyy
#
# Vector 97 Occ=0.000000D+00 E= 3.942310D+00
# MO Center= -1.1D+00, 8.0D-01, -7.0D-01, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.091633 1 C s 71 0.936201 3 H px
# 74 -0.814901 3 H px 10 0.791166 1 C s
# 72 0.668376 3 H py 75 -0.528491 3 H py
# 51 -0.503484 2 Cl s 98 -0.499903 4 Cl s
# 34 0.460108 2 Cl s 81 0.453233 4 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 3.984284D+00
# MO Center= -1.1D+00, 7.9D-01, -7.0D-01, r^2= 7.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.061098 3 H pz 76 -1.014423 3 H pz
# 13 1.002615 1 C pz 28 0.766542 1 C dyz
# 34 -0.705891 2 Cl s 81 0.695601 4 Cl s
# 22 -0.667346 1 C dyz 71 -0.488421 3 H px
# 74 0.467469 3 H px 11 -0.464060 1 C px
#
# Vector 99 Occ=0.000000D+00 E= 4.453610D+00
# MO Center= 5.7D-02, 1.4D-02, 2.3D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.612004 2 Cl s 82 7.620392 4 Cl s
# 34 4.771405 2 Cl s 81 4.777293 4 Cl s
# 14 3.814075 1 C s 113 -3.085818 4 Cl dzz
# 61 -3.035664 2 Cl dxx 66 -3.029978 2 Cl dzz
# 108 -2.978313 4 Cl dxx 64 -2.950919 2 Cl dyy
#
# Vector 100 Occ=0.000000D+00 E= 4.534805D+00
# MO Center= 9.3D-02, -2.0D-02, 4.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.152731 2 Cl s 82 -8.145291 4 Cl s
# 34 4.697096 2 Cl s 81 -4.694756 4 Cl s
# 64 -3.091801 2 Cl dyy 108 3.091996 4 Cl dxx
# 111 3.103499 4 Cl dyy 66 -3.034450 2 Cl dzz
# 61 -2.966201 2 Cl dxx 113 2.889384 4 Cl dzz
#
# Vector 101 Occ=0.000000D+00 E= 4.764880D+00
# MO Center= -9.5D-01, 6.1D-01, -5.8D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 -1.771635 2 Cl s 82 -1.758089 4 Cl s
# 10 1.748460 1 C s 69 -1.231955 3 H s
# 34 -1.137318 2 Cl s 81 -1.131412 4 Cl s
# 72 -0.967407 3 H py 19 0.919224 1 C dxy
# 22 0.788264 1 C dyz 64 0.687693 2 Cl dyy
#
# Vector 102 Occ=0.000000D+00 E= 8.655514D+00
# MO Center= -6.9D-01, 9.4D-02, -3.4D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.640908 1 C s 10 6.521072 1 C s
# 18 -3.188810 1 C dxx 21 -3.186196 1 C dyy
# 23 -3.192820 1 C dzz 24 -2.466690 1 C dxx
# 29 -2.467351 1 C dzz 27 -2.447825 1 C dyy
# 2 -1.817403 1 C s 14 -1.663882 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.427372D+01
# MO Center= 1.2D-01, -3.2D-02, 6.1D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.471424 2 Cl s 81 3.468502 4 Cl s
# 35 3.380598 2 Cl s 82 3.377251 4 Cl s
# 32 -2.221947 2 Cl s 79 -2.220065 4 Cl s
# 55 -1.832069 2 Cl dxx 58 -1.830688 2 Cl dyy
# 60 -1.830764 2 Cl dzz 102 -1.827921 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.431156D+01
# MO Center= 1.2D-01, -3.1D-02, 6.4D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.565992 2 Cl s 82 -3.568284 4 Cl s
# 34 3.459536 2 Cl s 81 -3.462495 4 Cl s
# 32 -2.221553 2 Cl s 79 2.223432 4 Cl s
# 55 -1.851689 2 Cl dxx 107 1.856101 4 Cl dzz
# 58 -1.845603 2 Cl dyy 60 -1.847739 2 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.579206D+01
# MO Center= 1.3D-01, -3.3D-02, 6.2D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.334109 2 Cl py 37 2.311483 2 Cl py
# 87 2.280436 4 Cl py 84 2.258333 4 Cl py
# 43 -1.641490 2 Cl py 90 -1.603906 4 Cl py
# 46 0.852370 2 Cl py 93 0.834032 4 Cl py
# 86 0.780216 4 Cl px 83 0.772676 4 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.579974D+01
# MO Center= 1.2D-01, -3.2D-02, 6.7D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.400635 4 Cl px 83 2.377490 4 Cl px
# 41 -1.801531 2 Cl pz 38 -1.784084 2 Cl pz
# 89 -1.689283 4 Cl px 39 -1.428466 2 Cl px
# 36 -1.414779 2 Cl px 44 1.267321 2 Cl pz
# 42 1.005581 2 Cl px 92 0.884393 4 Cl px
#
# Vector 107 Occ=0.000000D+00 E= 2.589224D+01
# MO Center= 1.2D-01, -3.1D-02, 5.7D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.418083 4 Cl py 84 2.396979 4 Cl py
# 40 -2.147759 2 Cl py 37 -2.128984 2 Cl py
# 90 -1.715958 4 Cl py 43 1.523398 2 Cl py
# 41 1.143876 2 Cl pz 38 1.133913 2 Cl pz
# 93 0.926665 4 Cl py 44 -0.812541 2 Cl pz
#
# Vector 108 Occ=0.000000D+00 E= 2.597959D+01
# MO Center= 1.2D-01, -3.3D-02, 6.7D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.314532 4 Cl px 83 2.296207 4 Cl px
# 41 1.926244 2 Cl pz 38 1.910937 2 Cl pz
# 89 -1.653319 4 Cl px 39 1.462408 2 Cl px
# 36 1.450893 2 Cl px 44 -1.374659 2 Cl pz
# 42 -1.046123 2 Cl px 92 0.905945 4 Cl px
#
# Vector 109 Occ=0.000000D+00 E= 2.669154D+01
# MO Center= 1.0D-01, -3.1D-02, 5.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.476053 4 Cl pz 88 2.478008 4 Cl pz
# 36 -2.001735 2 Cl px 39 -2.003252 2 Cl px
# 91 -1.893402 4 Cl pz 42 1.530825 2 Cl px
# 94 1.336995 4 Cl pz 38 1.208906 2 Cl pz
# 41 1.209848 2 Cl pz 45 -1.077415 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.725836D+01
# MO Center= 1.1D-01, -3.0D-02, 5.5D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.511875 4 Cl pz 88 2.502398 4 Cl pz
# 91 -1.975581 4 Cl pz 36 1.904348 2 Cl px
# 39 1.897071 2 Cl px 38 -1.553865 2 Cl pz
# 41 -1.548162 2 Cl pz 42 -1.499664 2 Cl px
# 94 1.479010 4 Cl pz 44 1.219152 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.412608D+01
# MO Center= -7.0D-01, 1.0D-01, -3.5D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.820379 1 C s 6 5.398403 1 C s
# 2 -4.401896 1 C s 29 -2.800375 1 C dzz
# 24 -2.764011 1 C dxx 18 -2.662664 1 C dxx
# 23 -2.666539 1 C dzz 21 -2.645214 1 C dyy
# 27 -2.642013 1 C dyy 1 2.512708 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210523D+02
# MO Center= 1.2D-01, -3.2D-02, 6.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.400443 2 Cl s 78 1.397841 4 Cl s
# 32 -1.248787 2 Cl s 79 -1.246463 4 Cl s
# 30 -1.100720 2 Cl s 77 -1.098675 4 Cl s
# 34 0.777998 2 Cl s 81 0.776566 4 Cl s
# 35 0.766935 2 Cl s 82 0.765386 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210821D+02
# MO Center= 1.2D-01, -3.1D-02, 6.5D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.398080 2 Cl s 78 -1.400682 4 Cl s
# 32 -1.247788 2 Cl s 79 1.250106 4 Cl s
# 30 -1.098725 2 Cl s 77 1.100769 4 Cl s
# 35 0.799824 2 Cl s 82 -0.801141 4 Cl s
# 34 0.772879 2 Cl s 81 -0.774331 4 Cl s
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 6 7 10 11 8
# overlap 1.000 1.000 1.000 1.000 1.000 0.993 0.993 0.858 0.856 0.865
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 9 12 13 14 15 16 17 18 19 20
# overlap 0.863 0.999 1.000 0.997 0.995 0.999 0.971 0.972 0.995 0.974
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 31
# overlap 0.969 0.986 0.986 0.993 0.997 0.994 0.985 0.981 0.917 0.911
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 30 32 33 34 35 36 37 38 39 40
# overlap 0.974 0.987 0.998 0.997 0.998 0.997 1.000 0.999 0.959 0.958
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 47 46 48 49 49
# overlap 0.995 0.977 0.998 0.986 0.961 0.975 0.981 0.987 0.678 0.724
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 51 52 54 53 55 56 57 58 59 60
# overlap 0.981 0.981 0.794 0.831 0.997 0.999 1.000 0.998 0.997 0.988
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 0.988 0.999 0.998 0.998 0.998 0.999 0.999 0.997 0.997 1.000
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 1.000 1.000 0.998 0.998 1.000 1.000 0.998 0.998 0.999 1.000
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 85 84 86 87 88 89 91
# overlap 0.999 1.000 0.999 0.976 0.977 0.969 1.000 0.967 0.996 0.992
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 90 92 93 94 96 95 97 98 99 100
# overlap 0.996 0.994 0.991 0.963 0.965 0.993 0.999 1.000 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 105 106 107 108 109 110
# overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
#
#
# alpha 111 112 113
# beta 111 112 113
# overlap 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.01816300 y = -0.00305465 z = -0.01013955
#
# moments of inertia (a.u.)
# ------------------
# 463.323093370063 54.670411534050 182.493798668092
# 54.670411534050 555.058569944825 -97.162481230200
# 182.493798668092 -97.162481230200 147.590799287372
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
#
# 1 1 0 0 -0.182063 1.505235 0.407558 -2.094856
# 1 0 1 0 0.285664 -0.165934 -0.354318 0.805915
# 1 0 0 1 -0.152658 0.785784 0.320617 -1.259059
#
# 2 2 0 0 -22.992697 -43.856868 -40.187099 61.051270
# 2 1 1 0 -0.836559 13.600819 14.203700 -28.641079
# 2 1 0 1 0.353971 43.621382 43.630471 -86.897882
# 2 0 2 0 -23.256040 -19.974779 -18.449565 15.168304
# 2 0 1 1 -0.403308 -23.510105 -22.798178 45.904975
# 2 0 0 2 -23.074485 -119.540507 -116.358099 212.824122
#
# Line search:
# step= 1.00 grad=-1.2D-03 hess= 2.6D-04 energy= -959.111641 mode=downhill
# new step= 2.22 predicted energy= -959.112034
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
# --------
# 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 -0.66182924 0.10330776 -0.33120030
# 2 Cl 17.0000 0.72672861 -0.34951033 -1.24249564
# 3 H 1.0000 -1.20984140 0.93888647 -0.78173130
# 4 Cl 17.0000 -0.48099895 0.27189610 1.37147114
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 125.1294071631
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -1.8961749350 0.4521945821 -1.0891426991
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 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
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 4
# No. of electrons : 41
# Alpha electrons : 21
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 113
# number of shells: 47
# 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 10.0 434
# Cl 1.00 88 12.0 590
# H 0.35 45 11.0 434
# Grid pruning is: on
# Number of quadrature shells: 270
# 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=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 127.3
# Time prior to 1st pass: 127.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255034
# Stack Space remaining (MW): 62.26 62258100
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -959.1118084183 -1.08D+03 2.26D-04 4.07D-04 130.9
# 2.05D-04 3.32D-04
# d= 0,ls=0.0,diis 2 -959.1120701246 -2.62D-04 6.69D-05 1.13D-05 134.4
# 3.97D-05 8.86D-06
# d= 0,ls=0.0,diis 3 -959.1120749365 -4.81D-06 2.41D-05 5.46D-06 138.0
# 2.24D-05 5.86D-06
# d= 0,ls=0.0,diis 4 -959.1120775275 -2.59D-06 7.20D-06 8.97D-07 141.6
# 6.28D-06 8.01D-07
# d= 0,ls=0.0,diis 5 -959.1120779182 -3.91D-07 5.82D-06 1.60D-07 145.2
# 2.71D-06 1.47D-07
#
#
# Total DFT energy = -959.112077918211
# One electron energy = -1570.963784133538
# Coulomb energy = 548.967146305439
# Exchange-Corr. energy = -62.244847253234
# Nuclear repulsion energy = 125.129407163122
#
# Numeric. integr. density = 40.999999853940
#
# Total iterative time = 17.9s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015848D+02
# MO Center= -4.8D-01, 2.7D-01, 1.4D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653934 4 Cl s 77 0.411632 4 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015848D+02
# MO Center= 7.3D-01, -3.5D-01, -1.2D+00, r^2= 3.1D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653934 2 Cl s 30 0.411632 2 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.030516D+01
# MO Center= -6.6D-01, 1.0D-01, -3.3D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565055 1 C s 2 0.453694 1 C s
# 10 0.058098 1 C s 6 0.028411 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.498554D+00
# MO Center= -4.8D-01, 2.7D-01, 1.4D+00, r^2= 6.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.612214 4 Cl s 79 0.500793 4 Cl s
# 78 -0.327266 4 Cl s 77 -0.121767 4 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.498463D+00
# MO Center= 7.3D-01, -3.5D-01, -1.2D+00, r^2= 6.7D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.612213 2 Cl s 32 0.500794 2 Cl s
# 31 -0.327266 2 Cl s 30 -0.121767 2 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.262699D+00
# MO Center= -4.8D-01, 2.7D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.201383 4 Cl pz 88 0.324861 4 Cl pz
# 84 0.226480 4 Cl py 83 0.163560 4 Cl px
# 87 0.061236 4 Cl py 91 0.051649 4 Cl pz
# 86 0.044224 4 Cl px
#
# Vector 7 Occ=1.000000D+00 E=-7.262614D+00
# MO Center= 7.3D-01, -3.5D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.021831 2 Cl px 38 -0.656366 2 Cl pz
# 39 0.276306 2 Cl px 37 -0.215437 2 Cl py
# 41 -0.177486 2 Cl pz 40 -0.058262 2 Cl py
# 42 0.043893 2 Cl px 44 -0.028223 2 Cl pz
#
# Vector 8 Occ=1.000000D+00 E=-7.254744D+00
# MO Center= -4.8D-01, 2.7D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 0.982216 4 Cl py 83 0.692696 4 Cl px
# 85 -0.279380 4 Cl pz 87 0.265513 4 Cl py
# 86 0.187251 4 Cl px 88 -0.075529 4 Cl pz
# 90 0.041490 4 Cl py 89 0.029270 4 Cl px
#
# Vector 9 Occ=1.000000D+00 E=-7.254649D+00
# MO Center= 7.3D-01, -3.5D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.119293 2 Cl py 36 0.426524 2 Cl px
# 40 0.302571 2 Cl py 38 0.296467 2 Cl pz
# 39 0.115294 2 Cl px 41 0.080145 2 Cl pz
# 43 0.047310 2 Cl py
#
# Vector 10 Occ=1.000000D+00 E=-7.252664D+00
# MO Center= -4.8D-01, 2.7D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.008020 4 Cl px 84 -0.711772 4 Cl py
# 86 0.272481 4 Cl px 87 -0.192401 4 Cl py
# 89 0.042534 4 Cl px 90 -0.030023 4 Cl py
#
# Vector 11 Occ=1.000000D+00 E=-7.252575D+00
# MO Center= 7.3D-01, -3.5D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.001803 2 Cl pz 36 0.543852 2 Cl px
# 37 -0.472598 2 Cl py 41 0.270800 2 Cl pz
# 39 0.147011 2 Cl px 40 -0.127749 2 Cl py
# 44 0.042266 2 Cl pz
#
# Vector 12 Occ=1.000000D+00 E=-9.297627D-01
# MO Center= -1.3D-01, 2.9D-02, -6.2D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 81 0.414890 4 Cl s 34 0.412728 2 Cl s
# 6 0.293281 1 C s 80 -0.231662 4 Cl s
# 33 -0.230454 2 Cl s 82 0.150369 4 Cl s
# 35 0.149541 2 Cl s 79 -0.127302 4 Cl s
# 32 -0.126648 2 Cl s 2 -0.102203 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.570889D-01
# MO Center= 1.0D-02, -1.7D-02, 1.1D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.510803 2 Cl s 81 -0.508778 4 Cl s
# 33 -0.282739 2 Cl s 80 0.281613 4 Cl s
# 35 0.190844 2 Cl s 82 -0.190073 4 Cl s
# 32 -0.155358 2 Cl s 79 0.154731 4 Cl s
# 9 -0.094887 1 C pz 31 0.076033 2 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.516903D-01
# MO Center= -3.6D-01, 2.0D-01, -2.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.434316 1 C s 34 -0.295464 2 Cl s
# 81 -0.296058 4 Cl s 35 -0.172005 2 Cl s
# 82 -0.172302 4 Cl s 33 0.165508 2 Cl s
# 80 0.165824 4 Cl s 68 0.136856 3 H s
# 2 -0.135874 1 C s 94 -0.134251 4 Cl pz
#
# Vector 15 Occ=1.000000D+00 E=-4.947517D-01
# MO Center= -4.1D-01, 2.2D-01, -2.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.208364 2 Cl pz 68 -0.189483 3 H s
# 94 -0.185494 4 Cl pz 8 -0.180188 1 C py
# 7 0.163129 1 C px 38 -0.135494 2 Cl pz
# 93 -0.132901 4 Cl py 67 -0.131342 3 H s
# 4 -0.123581 1 C py 85 0.121686 4 Cl pz
#
# Vector 16 Occ=1.000000D+00 E=-4.744361D-01
# MO Center= -1.1D-02, -7.3D-03, -4.7D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.305740 4 Cl pz 45 0.293745 2 Cl px
# 9 0.225557 1 C pz 85 0.202298 4 Cl pz
# 36 -0.192283 2 Cl px 91 -0.150709 4 Cl pz
# 35 0.143321 2 Cl s 42 0.142652 2 Cl px
# 82 -0.143262 4 Cl s 5 0.140137 1 C pz
#
# Vector 17 Occ=1.000000D+00 E=-4.249695D-01
# MO Center= -2.2D-01, -3.6D-02, -9.1D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.258878 2 Cl py 92 0.207573 4 Cl px
# 93 0.207676 4 Cl py 8 0.182791 1 C py
# 7 0.165459 1 C px 37 -0.161207 2 Cl py
# 83 -0.131140 4 Cl px 11 0.129432 1 C px
# 84 -0.129285 4 Cl py 47 0.126327 2 Cl pz
#
# Vector 18 Occ=1.000000D+00 E=-3.527388D-01
# MO Center= 1.0D-01, -3.8D-02, 5.3D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.395153 2 Cl py 93 -0.390544 4 Cl py
# 37 -0.245042 2 Cl py 49 0.243697 2 Cl py
# 84 0.241538 4 Cl py 96 -0.241380 4 Cl py
# 43 0.186040 2 Cl py 90 -0.183263 4 Cl py
# 92 -0.114927 4 Cl px 45 0.107640 2 Cl px
#
# Vector 19 Occ=1.000000D+00 E=-3.426343D-01
# MO Center= 1.5D-02, 6.9D-03, 5.5D-03, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.295215 4 Cl px 45 0.246081 2 Cl px
# 47 0.224671 2 Cl pz 93 -0.213852 4 Cl py
# 46 -0.189543 2 Cl py 95 0.189480 4 Cl px
# 83 -0.183870 4 Cl px 36 -0.154966 2 Cl px
# 50 0.152595 2 Cl pz 48 0.147361 2 Cl px
#
# Vector 20 Occ=1.000000D+00 E=-3.337169D-01
# MO Center= 7.5D-02, -2.8D-02, 3.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.394520 2 Cl pz 92 -0.382314 4 Cl px
# 50 0.254407 2 Cl pz 95 -0.251960 4 Cl px
# 38 -0.244758 2 Cl pz 83 0.233273 4 Cl px
# 44 0.186434 2 Cl pz 89 -0.176815 4 Cl px
# 45 0.145920 2 Cl px 93 0.125011 4 Cl py
#
# Vector 21 Occ=1.000000D+00 E=-2.407391D-01
# MO Center= -3.7D-01, -4.3D-02, -1.6D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.299040 1 C py 8 0.292752 1 C py
# 93 -0.247887 4 Cl py 46 -0.234066 2 Cl py
# 10 -0.220729 1 C s 96 -0.203464 4 Cl py
# 11 0.197908 1 C px 49 -0.198081 2 Cl py
# 4 0.193731 1 C py 7 0.188092 1 C px
#
# Vector 22 Occ=0.000000D+00 E=-2.533271D-02
# MO Center= -3.7D-01, 2.3D-01, -2.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.483487 1 C s 51 -1.424626 2 Cl s
# 98 -1.419889 4 Cl s 10 1.211057 1 C s
# 70 -1.030912 3 H s 101 0.607215 4 Cl pz
# 15 0.532342 1 C px 52 0.412880 2 Cl px
# 54 -0.396828 2 Cl pz 97 0.387659 4 Cl pz
#
# Vector 23 Occ=0.000000D+00 E=-1.396841D-03
# MO Center= -6.5D-01, 1.1D+00, -5.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.523302 3 H s 51 -1.197566 2 Cl s
# 98 -1.191083 4 Cl s 15 1.062771 1 C px
# 16 -0.873152 1 C py 14 0.833199 1 C s
# 17 0.694033 1 C pz 101 0.632533 4 Cl pz
# 54 -0.521486 2 Cl pz 52 0.450971 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 1.614513D-02
# MO Center= 2.1D-01, 2.8D-03, 1.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 98 -2.662346 4 Cl s 51 2.643526 2 Cl s
# 17 2.059179 1 C pz 101 1.322584 4 Cl pz
# 52 -1.181225 2 Cl px 15 -0.945893 1 C px
# 54 0.577416 2 Cl pz 16 0.488110 1 C py
# 53 0.326882 2 Cl py 99 0.307954 4 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 3.949796D-02
# MO Center= 9.0D-02, -1.8D-01, 8.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.412414 1 C s 70 -2.100672 3 H s
# 10 -1.722729 1 C s 51 -1.531478 2 Cl s
# 98 -1.529493 4 Cl s 101 0.993071 4 Cl pz
# 52 0.885901 2 Cl px 15 0.507476 1 C px
# 69 -0.473911 3 H s 53 -0.444954 2 Cl py
#
# Vector 26 Occ=0.000000D+00 E= 5.473917D-02
# MO Center= -6.1D-01, 2.4D-01, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.956013 1 C s 51 -1.765884 2 Cl s
# 98 -1.760017 4 Cl s 15 1.361292 1 C px
# 17 0.586185 1 C pz 52 0.529850 2 Cl px
# 100 0.459028 4 Cl py 101 0.430633 4 Cl pz
# 53 0.290625 2 Cl py 54 -0.274855 2 Cl pz
#
# Vector 27 Occ=0.000000D+00 E= 6.326038D-02
# MO Center= -8.4D-01, 2.6D-01, -4.6D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 0.968644 1 C pz 98 -0.762954 4 Cl s
# 51 0.750984 2 Cl s 54 0.691838 2 Cl pz
# 13 -0.656009 1 C pz 97 -0.563578 4 Cl pz
# 99 -0.496011 4 Cl px 50 -0.467360 2 Cl pz
# 35 -0.450987 2 Cl s 82 0.451758 4 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.480197D-02
# MO Center= -1.2D-01, -1.5D-01, -2.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.137248 1 C s 51 -4.853460 2 Cl s
# 98 -4.855006 4 Cl s 15 3.491904 1 C px
# 17 1.712675 1 C pz 54 -1.246145 2 Cl pz
# 99 -1.091473 4 Cl px 10 -0.878067 1 C s
# 101 0.705356 4 Cl pz 16 -0.426091 1 C py
#
# Vector 29 Occ=0.000000D+00 E= 9.029344D-02
# MO Center= -1.9D-02, -3.9D-01, 7.7D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 1.259100 2 Cl py 100 -1.017519 4 Cl py
# 17 -0.759957 1 C pz 101 0.736773 4 Cl pz
# 49 -0.509445 2 Cl py 51 -0.486000 2 Cl s
# 98 0.486662 4 Cl s 97 -0.475197 4 Cl pz
# 96 0.369991 4 Cl py 15 0.349098 1 C px
#
# Vector 30 Occ=0.000000D+00 E= 9.235620D-02
# MO Center= -8.1D-02, 2.0D-01, -1.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 1.879515 3 H s 51 -1.281582 2 Cl s
# 98 -1.226731 4 Cl s 100 -1.199806 4 Cl py
# 53 -1.073075 2 Cl py 10 0.944132 1 C s
# 15 0.922539 1 C px 16 0.740199 1 C py
# 54 0.696347 2 Cl pz 50 -0.525434 2 Cl pz
#
# Vector 31 Occ=0.000000D+00 E= 9.271706D-02
# MO Center= -4.6D-02, 2.9D-01, -5.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.367326 1 C pz 98 -1.262201 4 Cl s
# 51 1.190578 2 Cl s 100 -0.800875 4 Cl py
# 52 0.760945 2 Cl px 48 -0.679118 2 Cl px
# 101 -0.606849 4 Cl pz 15 -0.599740 1 C px
# 97 0.592994 4 Cl pz 53 0.492103 2 Cl py
#
# Vector 32 Occ=0.000000D+00 E= 1.022925D-01
# MO Center= -4.8D-01, -6.5D-01, -5.7D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.484239 1 C py 53 -1.109880 2 Cl py
# 101 0.774583 4 Cl pz 100 -0.760228 4 Cl py
# 99 -0.744531 4 Cl px 10 -0.719326 1 C s
# 54 -0.696223 2 Cl pz 14 -0.626160 1 C s
# 97 -0.612593 4 Cl pz 69 0.572982 3 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.213687D-01
# MO Center= 5.1D-01, -1.6D-01, 2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.943962 1 C pz 99 1.983831 4 Cl px
# 54 -1.747783 2 Cl pz 15 -1.375284 1 C px
# 51 1.344141 2 Cl s 98 -1.320625 4 Cl s
# 52 -1.100669 2 Cl px 16 0.716066 1 C py
# 100 -0.581400 4 Cl py 48 0.447281 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.260603D-01
# MO Center= -1.4D+00, 1.3D+00, -9.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 6.776882 3 H s 14 -4.569275 1 C s
# 16 -3.333300 1 C py 15 2.307295 1 C px
# 17 1.865869 1 C pz 10 1.830146 1 C s
# 51 -1.786353 2 Cl s 98 -1.788091 4 Cl s
# 35 0.944869 2 Cl s 82 0.944613 4 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.415911D-01
# MO Center= -1.6D-01, -9.6D-02, -5.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.630429 1 C s 51 -11.703093 2 Cl s
# 98 -11.708184 4 Cl s 101 4.084377 4 Cl pz
# 15 3.450984 1 C px 52 3.231438 2 Cl px
# 54 -2.318108 2 Cl pz 35 2.212083 2 Cl s
# 82 2.210844 4 Cl s 70 -1.862385 3 H s
#
# Vector 36 Occ=0.000000D+00 E= 1.629796D-01
# MO Center= -4.8D-01, 6.1D-01, -3.7D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.296988 1 C s 69 -4.421096 3 H s
# 16 4.069066 1 C py 70 -3.661395 3 H s
# 98 -2.901760 4 Cl s 51 -2.825712 2 Cl s
# 10 2.247313 1 C s 53 -1.393113 2 Cl py
# 100 -1.112993 4 Cl py 101 0.982538 4 Cl pz
#
# Vector 37 Occ=0.000000D+00 E= 1.744016D-01
# MO Center= -5.6D-01, 8.0D-02, -2.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 13.663551 2 Cl s 98 -13.681680 4 Cl s
# 17 8.234535 1 C pz 101 4.230156 4 Cl pz
# 52 -4.095500 2 Cl px 15 -3.797874 1 C px
# 35 -3.059768 2 Cl s 82 3.064561 4 Cl s
# 16 1.948775 1 C py 99 1.489186 4 Cl px
#
# Vector 38 Occ=0.000000D+00 E= 3.346902D-01
# MO Center= 1.3D-01, 3.0D-02, 5.4D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.728060 1 C s 51 -3.150418 2 Cl s
# 98 -3.157425 4 Cl s 69 -1.896472 3 H s
# 35 1.811101 2 Cl s 82 1.811834 4 Cl s
# 101 1.638984 4 Cl pz 52 1.355015 2 Cl px
# 10 1.044599 1 C s 16 1.000541 1 C py
#
# Vector 39 Occ=0.000000D+00 E= 3.537924D-01
# MO Center= -5.0D-02, 1.3D-01, -5.2D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -0.960675 4 Cl s 35 0.954788 2 Cl s
# 112 0.657772 4 Cl dyz 101 -0.645520 4 Cl pz
# 62 -0.627085 2 Cl dxy 97 0.614867 4 Cl pz
# 48 -0.575159 2 Cl px 54 -0.576655 2 Cl pz
# 98 0.483773 4 Cl s 51 -0.470800 2 Cl s
#
# Vector 40 Occ=0.000000D+00 E= 3.686666D-01
# MO Center= -9.3D-02, -9.7D-02, -2.5D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.501210 2 Cl s 82 -1.493405 4 Cl s
# 97 1.279110 4 Cl pz 54 -1.218476 2 Cl pz
# 101 -1.219894 4 Cl pz 17 0.962782 1 C pz
# 50 0.930957 2 Cl pz 48 -0.768439 2 Cl px
# 99 0.638819 4 Cl px 49 0.511037 2 Cl py
#
# Vector 41 Occ=0.000000D+00 E= 3.829560D-01
# MO Center= -1.3D-01, -2.2D-01, -9.6D-03, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.327862 1 C s 14 -5.982739 1 C s
# 6 -3.364950 1 C s 51 2.116181 2 Cl s
# 98 2.109024 4 Cl s 24 -1.802247 1 C dxx
# 27 -1.791106 1 C dyy 29 -1.697093 1 C dzz
# 97 1.666191 4 Cl pz 35 -1.607279 2 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.122351D-01
# MO Center= -2.9D-02, -6.6D-02, 3.9D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.777457 1 C s 14 -2.469796 1 C s
# 70 2.261339 3 H s 16 -1.871767 1 C py
# 15 1.374104 1 C px 69 1.236228 3 H s
# 97 1.239877 4 Cl pz 6 -1.156187 1 C s
# 48 1.090508 2 Cl px 17 1.071652 1 C pz
#
# Vector 43 Occ=0.000000D+00 E= 4.146365D-01
# MO Center= 8.2D-02, -6.0D-02, 1.5D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.836151 1 C pz 97 1.603007 4 Cl pz
# 48 -1.239938 2 Cl px 50 1.013028 2 Cl pz
# 11 -0.854122 1 C px 51 0.692516 2 Cl s
# 63 -0.691504 2 Cl dxz 98 -0.673859 4 Cl s
# 35 0.607521 2 Cl s 82 -0.554118 4 Cl s
#
# Vector 44 Occ=0.000000D+00 E= 4.153688D-01
# MO Center= 1.2D-01, -1.4D-01, 8.9D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.744204 1 C s 14 -1.528399 1 C s
# 16 -1.243387 1 C py 82 1.216944 4 Cl s
# 35 1.196346 2 Cl s 96 -1.128002 4 Cl py
# 69 1.084388 3 H s 100 1.044728 4 Cl py
# 49 -0.942482 2 Cl py 6 -0.889296 1 C s
#
# Vector 45 Occ=0.000000D+00 E= 4.255634D-01
# MO Center= -6.0D-02, 4.2D-01, -1.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.481734 1 C s 51 -3.552628 2 Cl s
# 98 -3.564995 4 Cl s 69 -2.604950 3 H s
# 70 -2.607091 3 H s 16 2.086074 1 C py
# 97 1.069383 4 Cl pz 10 1.061858 1 C s
# 48 0.903065 2 Cl px 15 0.762739 1 C px
#
# Vector 46 Occ=0.000000D+00 E= 4.330281D-01
# MO Center= 5.2D-01, 4.5D-02, 2.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.130145 1 C s 35 2.368232 2 Cl s
# 82 2.323851 4 Cl s 51 -2.174279 2 Cl s
# 98 -2.129381 4 Cl s 10 1.654635 1 C s
# 95 1.376499 4 Cl px 50 1.125749 2 Cl pz
# 54 -1.070903 2 Cl pz 101 1.008004 4 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 4.338261D-01
# MO Center= 1.3D-01, 2.8D-02, 3.9D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 -1.046890 4 Cl py 49 0.986451 2 Cl py
# 100 0.841359 4 Cl py 98 0.801838 4 Cl s
# 53 -0.790059 2 Cl py 17 -0.729922 1 C pz
# 95 0.711371 4 Cl px 48 -0.697450 2 Cl px
# 82 -0.691604 4 Cl s 50 -0.682678 2 Cl pz
#
# Vector 48 Occ=0.000000D+00 E= 4.418353D-01
# MO Center= 2.7D-01, -8.3D-02, 1.3D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.493581 2 Cl px 95 -1.384481 4 Cl px
# 99 1.184983 4 Cl px 52 -1.061409 2 Cl px
# 13 -0.819963 1 C pz 97 -0.714222 4 Cl pz
# 17 0.636175 1 C pz 54 -0.608062 2 Cl pz
# 65 -0.592957 2 Cl dyz 92 0.538763 4 Cl px
#
# Vector 49 Occ=0.000000D+00 E= 4.545977D-01
# MO Center= -2.2D-01, 2.3D-02, -1.1D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 1.508464 3 H s 16 -1.187437 1 C py
# 70 0.948706 3 H s 96 0.801262 4 Cl py
# 14 -0.759292 1 C s 11 0.754190 1 C px
# 50 -0.600075 2 Cl pz 51 -0.599683 2 Cl s
# 98 -0.597194 4 Cl s 49 0.542762 2 Cl py
#
# Vector 50 Occ=0.000000D+00 E= 4.640730D-01
# MO Center= -6.1D-01, -4.4D-02, -2.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.654940 1 C s 70 2.402628 3 H s
# 14 -2.343579 1 C s 69 1.820259 3 H s
# 6 -1.756675 1 C s 35 1.546827 2 Cl s
# 82 1.542686 4 Cl s 12 -1.151273 1 C py
# 27 -1.153017 1 C dyy 51 -1.138600 2 Cl s
#
# Vector 51 Occ=0.000000D+00 E= 4.825058D-01
# MO Center= 1.2D-01, 2.6D-01, -6.8D-03, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 98 -3.951139 4 Cl s 51 3.930008 2 Cl s
# 35 -1.720828 2 Cl s 82 1.726334 4 Cl s
# 17 1.651365 1 C pz 13 1.266560 1 C pz
# 101 1.040849 4 Cl pz 96 0.977607 4 Cl py
# 53 0.809420 2 Cl py 34 0.763328 2 Cl s
#
# Vector 52 Occ=0.000000D+00 E= 4.898009D-01
# MO Center= -3.8D-02, -3.4D-01, 6.1D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.850685 2 Cl s 98 -3.865626 4 Cl s
# 35 -1.694654 2 Cl s 82 1.695315 4 Cl s
# 17 1.647148 1 C pz 13 1.241784 1 C pz
# 49 1.148554 2 Cl py 52 -1.125622 2 Cl px
# 101 0.922876 4 Cl pz 97 0.832414 4 Cl pz
#
# Vector 53 Occ=0.000000D+00 E= 5.210542D-01
# MO Center= -1.2D+00, 7.2D-01, -7.1D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.544118 1 C s 14 -5.345366 1 C s
# 69 -3.937506 3 H s 35 -2.895920 2 Cl s
# 82 -2.893054 4 Cl s 6 -2.713840 1 C s
# 51 2.073321 2 Cl s 98 2.068616 4 Cl s
# 70 2.054173 3 H s 12 1.731358 1 C py
#
# Vector 54 Occ=0.000000D+00 E= 5.212023D-01
# MO Center= -8.7D-01, 1.3D-01, -4.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.641901 1 C s 51 -2.657067 2 Cl s
# 98 -2.656523 4 Cl s 69 -1.826694 3 H s
# 35 1.563737 2 Cl s 82 1.558075 4 Cl s
# 10 1.359349 1 C s 12 1.018192 1 C py
# 11 0.918564 1 C px 52 0.899486 2 Cl px
#
# Vector 55 Occ=0.000000D+00 E= 5.938320D-01
# MO Center= -3.2D-01, 4.7D-02, -1.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.050676 1 C s 35 8.411480 2 Cl s
# 82 8.281224 4 Cl s 51 -6.617630 2 Cl s
# 98 -6.513567 4 Cl s 10 -5.680648 1 C s
# 34 -2.909316 2 Cl s 81 -2.861895 4 Cl s
# 15 2.317566 1 C px 101 2.041615 4 Cl pz
#
# Vector 56 Occ=0.000000D+00 E= 5.993037D-01
# MO Center= 3.3D-02, -2.5D-02, 3.2D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -7.965813 4 Cl s 35 7.817157 2 Cl s
# 98 6.379295 4 Cl s 51 -6.263421 2 Cl s
# 17 -3.167472 1 C pz 81 2.891638 4 Cl s
# 34 -2.840295 2 Cl s 101 -2.065855 4 Cl pz
# 61 -1.762931 2 Cl dxx 113 1.695036 4 Cl dzz
#
# Vector 57 Occ=0.000000D+00 E= 6.711495D-01
# MO Center= -3.5D-01, 1.6D-01, -2.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.813301 2 Cl s 82 -4.833510 4 Cl s
# 51 -3.997358 2 Cl s 98 4.010052 4 Cl s
# 17 -2.794803 1 C pz 13 2.390613 1 C pz
# 34 -1.517254 2 Cl s 81 1.523678 4 Cl s
# 52 1.498936 2 Cl px 15 1.286894 1 C px
#
# Vector 58 Occ=0.000000D+00 E= 7.228167D-01
# MO Center= -2.8D-01, 2.6D-01, -1.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.025075 1 C s 14 -2.601361 1 C s
# 12 2.140278 1 C py 68 -1.631661 3 H s
# 70 1.471230 3 H s 6 -1.446696 1 C s
# 16 -1.437921 1 C py 112 0.885791 4 Cl dyz
# 96 -0.795335 4 Cl py 27 -0.744081 1 C dyy
#
# Vector 59 Occ=0.000000D+00 E= 7.762724D-01
# MO Center= -1.6D-01, 1.2D-02, -8.5D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.361786 1 C s 35 2.439941 2 Cl s
# 82 2.422637 4 Cl s 68 1.518654 3 H s
# 12 -1.292355 1 C py 51 -1.260951 2 Cl s
# 98 -1.257965 4 Cl s 34 -1.083302 2 Cl s
# 6 -1.069770 1 C s 81 -1.074295 4 Cl s
#
# Vector 60 Occ=0.000000D+00 E= 8.327540D-01
# MO Center= -3.0D-02, -1.4D-02, -4.9D-03, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.754282 2 Cl s 82 -5.774017 4 Cl s
# 34 -2.338619 2 Cl s 81 2.347180 4 Cl s
# 51 -2.308678 2 Cl s 98 2.319587 4 Cl s
# 111 1.641115 4 Cl dyy 64 -1.572501 2 Cl dyy
# 97 1.573191 4 Cl pz 108 1.481294 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.540568D-01
# MO Center= -7.7D-01, 2.1D-01, -4.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -2.896341 4 Cl s 35 2.875423 2 Cl s
# 13 1.926299 1 C pz 98 1.181353 4 Cl s
# 51 -1.174528 2 Cl s 81 0.914358 4 Cl s
# 34 -0.909227 2 Cl s 11 -0.878377 1 C px
# 76 -0.843141 3 H pz 17 -0.810940 1 C pz
#
# Vector 62 Occ=0.000000D+00 E= 9.038749D-01
# MO Center= -4.1D-01, 3.8D-01, -2.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.588567 1 C s 35 -6.619516 2 Cl s
# 82 -6.593101 4 Cl s 14 -3.936906 1 C s
# 11 2.612826 1 C px 34 2.127807 2 Cl s
# 81 2.118218 4 Cl s 51 2.076888 2 Cl s
# 6 -2.066135 1 C s 98 2.068285 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 1.004622D+00
# MO Center= -5.6D-01, 2.3D-01, -3.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.749678 1 C s 14 -3.226720 1 C s
# 68 -2.120180 3 H s 25 -2.059844 1 C dxy
# 82 -1.927199 4 Cl s 35 -1.916435 2 Cl s
# 28 -1.111275 1 C dyz 70 1.008228 3 H s
# 69 0.872024 3 H s 11 -0.858124 1 C px
#
# Vector 64 Occ=0.000000D+00 E= 1.128899D+00
# MO Center= -5.2D-01, 1.7D-01, -2.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.613772 1 C s 35 -4.063535 2 Cl s
# 82 -4.075067 4 Cl s 14 -3.840710 1 C s
# 27 -2.696608 1 C dyy 51 2.001944 2 Cl s
# 98 2.002513 4 Cl s 11 1.872293 1 C px
# 6 -1.809294 1 C s 12 -1.452702 1 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.185097D+00
# MO Center= -4.8D-01, 2.7D-02, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.923281 1 C s 35 -2.813872 2 Cl s
# 82 -2.758925 4 Cl s 26 -2.357337 1 C dxz
# 27 -2.054413 1 C dyy 6 -2.018531 1 C s
# 24 -1.970780 1 C dxx 68 1.690339 3 H s
# 69 -1.414766 3 H s 28 1.363163 1 C dyz
#
# Vector 66 Occ=0.000000D+00 E= 1.207264D+00
# MO Center= -5.7D-01, 1.9D-01, -3.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -4.444812 4 Cl s 35 4.410149 2 Cl s
# 13 4.365175 1 C pz 26 2.229097 1 C dxz
# 11 -2.005894 1 C px 97 1.577107 4 Cl pz
# 48 -1.418273 2 Cl px 24 -1.286625 1 C dxx
# 94 1.204750 4 Cl pz 29 1.116102 1 C dzz
#
# Vector 67 Occ=0.000000D+00 E= 1.252423D+00
# MO Center= -7.7D-01, 2.9D-01, -4.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 2.128975 1 C dyz 25 -1.544398 1 C dxy
# 29 -1.390100 1 C dzz 76 -1.323398 3 H pz
# 26 -1.103150 1 C dxz 112 0.898358 4 Cl dyz
# 63 0.880619 2 Cl dxz 24 0.791666 1 C dxx
# 113 0.655351 4 Cl dzz 74 0.612111 3 H px
#
# Vector 68 Occ=0.000000D+00 E= 1.360790D+00
# MO Center= -7.9D-01, 1.5D-01, -4.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.516239 1 C s 68 4.358492 3 H s
# 6 -3.892484 1 C s 27 -3.327081 1 C dyy
# 29 -2.966939 1 C dzz 24 -2.760848 1 C dxx
# 14 -2.734352 1 C s 69 2.278136 3 H s
# 75 -2.287585 3 H py 25 2.058463 1 C dxy
#
# Vector 69 Occ=0.000000D+00 E= 1.439760D+00
# MO Center= -1.1D+00, 5.2D-01, -6.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.098099 1 C s 29 -3.373598 1 C dzz
# 24 -2.791366 1 C dxx 14 -2.394987 1 C s
# 69 -2.349706 3 H s 27 -2.045124 1 C dyy
# 68 -1.904925 3 H s 6 -1.739565 1 C s
# 70 1.554380 3 H s 12 1.377305 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 1.734231D+00
# MO Center= 1.5D-01, -5.0D-02, 7.2D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.661870 2 Cl s 82 -11.611856 4 Cl s
# 51 -5.172281 2 Cl s 98 5.156856 4 Cl s
# 61 -3.634296 2 Cl dxx 64 -3.621652 2 Cl dyy
# 113 3.614144 4 Cl dzz 66 -3.580461 2 Cl dzz
# 111 3.597133 4 Cl dyy 108 3.576861 4 Cl dxx
#
# Vector 71 Occ=0.000000D+00 E= 1.750991D+00
# MO Center= 1.1D-01, -4.9D-02, 7.1D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 11.396740 4 Cl s 35 11.332993 2 Cl s
# 14 7.344164 1 C s 10 -5.470175 1 C s
# 98 -4.574126 4 Cl s 51 -4.542232 2 Cl s
# 113 -3.676267 4 Cl dzz 61 -3.593110 2 Cl dxx
# 66 -3.552581 2 Cl dzz 108 -3.505197 4 Cl dxx
#
# Vector 72 Occ=0.000000D+00 E= 2.210772D+00
# MO Center= 3.2D-02, -3.1D-02, 2.5D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 1.349014 2 Cl py 14 1.333774 1 C s
# 93 1.300675 4 Cl py 43 -1.263122 2 Cl py
# 90 -1.213148 4 Cl py 10 -0.894139 1 C s
# 49 -0.750728 2 Cl py 96 -0.745587 4 Cl py
# 70 -0.549544 3 H s 92 0.515714 4 Cl px
#
# Vector 73 Occ=0.000000D+00 E= 2.222083D+00
# MO Center= 1.2D-01, -4.0D-02, 6.6D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.448419 4 Cl px 89 1.346177 4 Cl px
# 47 1.152753 2 Cl pz 44 -1.024074 2 Cl pz
# 95 0.967874 4 Cl px 42 -0.790581 2 Cl px
# 45 0.787583 2 Cl px 50 -0.679273 2 Cl pz
# 35 0.668555 2 Cl s 82 -0.669908 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 2.262373D+00
# MO Center= 2.4D-01, -7.5D-03, 1.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.424202 4 Cl py 90 -1.265618 4 Cl py
# 46 -1.156580 2 Cl py 43 1.051815 2 Cl py
# 96 -0.824544 4 Cl py 47 0.818909 2 Cl pz
# 44 -0.693646 2 Cl pz 49 0.690183 2 Cl py
# 103 -0.500738 4 Cl dxy 84 0.489864 4 Cl py
#
# Vector 75 Occ=0.000000D+00 E= 2.270568D+00
# MO Center= 1.3D-01, -1.3D-02, 6.3D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.239730 4 Cl px 89 -1.123494 4 Cl px
# 47 1.083278 2 Cl pz 44 -1.023001 2 Cl pz
# 14 -0.768421 1 C s 45 0.741921 2 Cl px
# 95 -0.691169 4 Cl px 50 -0.649085 2 Cl pz
# 42 -0.623287 2 Cl px 68 0.511549 3 H s
#
# Vector 76 Occ=0.000000D+00 E= 2.318032D+00
# MO Center= 1.1D-01, -8.2D-02, 5.9D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.195278 4 Cl pz 45 -1.036236 2 Cl px
# 91 -0.984596 4 Cl pz 42 0.860736 2 Cl px
# 46 0.685260 2 Cl py 13 0.657462 1 C pz
# 97 -0.604799 4 Cl pz 43 -0.579347 2 Cl py
# 57 -0.574386 2 Cl dxz 48 0.487445 2 Cl px
#
# Vector 77 Occ=0.000000D+00 E= 2.330126D+00
# MO Center= 1.6D-01, -3.9D-02, 8.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.500146 1 C s 51 -0.737595 2 Cl s
# 45 0.732052 2 Cl px 98 -0.735392 4 Cl s
# 105 0.657304 4 Cl dyy 58 0.619061 2 Cl dyy
# 42 -0.609327 2 Cl px 94 0.542040 4 Cl pz
# 92 0.536807 4 Cl px 111 -0.536671 4 Cl dyy
#
# Vector 78 Occ=0.000000D+00 E= 2.336968D+00
# MO Center= 1.3D-01, -6.8D-02, 9.9D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.463934 1 C s 103 1.113768 4 Cl dxy
# 68 1.083130 3 H s 59 0.857147 2 Cl dyz
# 56 0.776226 2 Cl dxy 109 -0.747885 4 Cl dxy
# 69 -0.641967 3 H s 65 -0.577709 2 Cl dyz
# 70 -0.522648 3 H s 62 -0.506780 2 Cl dxy
#
# Vector 79 Occ=0.000000D+00 E= 2.343396D+00
# MO Center= 4.7D-02, -2.2D-02, 5.0D-03, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.155202 2 Cl dyz 103 -1.063634 4 Cl dxy
# 65 -0.745516 2 Cl dyz 109 0.707009 4 Cl dxy
# 46 0.513291 2 Cl py 93 -0.483175 4 Cl py
# 43 -0.441950 2 Cl py 56 0.441236 2 Cl dxy
# 90 0.419968 4 Cl py 105 0.328455 4 Cl dyy
#
# Vector 80 Occ=0.000000D+00 E= 2.355858D+00
# MO Center= 9.2D-02, -5.2D-02, 5.2D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.796263 2 Cl s 94 -0.795341 4 Cl pz
# 98 -0.797245 4 Cl s 17 0.690313 1 C pz
# 57 -0.631782 2 Cl dxz 47 -0.626298 2 Cl pz
# 58 0.565251 2 Cl dyy 91 0.566520 4 Cl pz
# 45 0.553859 2 Cl px 63 0.542427 2 Cl dxz
#
# Vector 81 Occ=0.000000D+00 E= 2.404037D+00
# MO Center= -1.0D-02, 8.7D-02, -2.7D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.629877 1 C s 82 -1.360999 4 Cl s
# 35 -1.351443 2 Cl s 94 -1.065150 4 Cl pz
# 45 -0.901390 2 Cl px 57 -0.905543 2 Cl dxz
# 91 0.817330 4 Cl pz 14 -0.788276 1 C s
# 68 -0.764135 3 H s 108 0.747625 4 Cl dxx
#
# Vector 82 Occ=0.000000D+00 E= 2.443855D+00
# MO Center= 8.9D-02, -4.1D-02, 5.2D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.167214 4 Cl dyz 112 -1.072803 4 Cl dyz
# 56 -1.012918 2 Cl dxy 62 0.909580 2 Cl dxy
# 28 -0.756041 1 C dyz 59 0.515757 2 Cl dyz
# 104 0.466222 4 Cl dxz 65 -0.454642 2 Cl dyz
# 103 0.395961 4 Cl dxy 110 -0.378911 4 Cl dxz
#
# Vector 83 Occ=0.000000D+00 E= 2.494947D+00
# MO Center= 6.4D-02, -2.7D-02, 3.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.234572 1 C s 106 -0.976128 4 Cl dyz
# 110 0.894522 4 Cl dxz 112 0.887480 4 Cl dyz
# 104 -0.882177 4 Cl dxz 59 0.808745 2 Cl dyz
# 65 -0.718550 2 Cl dyz 61 0.642455 2 Cl dxx
# 12 0.588852 1 C py 29 -0.560603 1 C dzz
#
# Vector 84 Occ=0.000000D+00 E= 2.518020D+00
# MO Center= -5.0D-03, 2.7D-02, -3.6D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.420396 1 C s 68 1.387546 3 H s
# 82 -1.009539 4 Cl s 35 -0.992568 2 Cl s
# 110 -0.829935 4 Cl dxz 66 0.802659 2 Cl dzz
# 104 0.787948 4 Cl dxz 10 0.759910 1 C s
# 56 -0.756397 2 Cl dxy 69 -0.752393 3 H s
#
# Vector 85 Occ=0.000000D+00 E= 2.522407D+00
# MO Center= 8.4D-02, -7.7D-03, 6.8D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.090675 4 Cl dxz 110 -0.921931 4 Cl dxz
# 60 0.671769 2 Cl dzz 13 0.632375 1 C pz
# 35 -0.629874 2 Cl s 57 -0.615248 2 Cl dxz
# 63 0.616895 2 Cl dxz 82 0.600109 4 Cl s
# 106 -0.598756 4 Cl dyz 112 0.583815 4 Cl dyz
#
# Vector 86 Occ=0.000000D+00 E= 2.662500D+00
# MO Center= -6.6D-01, 3.6D-01, -3.9D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.845025 3 H s 10 -2.514004 1 C s
# 14 2.526508 1 C s 12 -1.525147 1 C py
# 16 1.099212 1 C py 67 -1.101509 3 H s
# 70 -1.094037 3 H s 7 0.902014 1 C px
# 82 0.782540 4 Cl s 35 0.656975 2 Cl s
#
# Vector 87 Occ=0.000000D+00 E= 2.675863D+00
# MO Center= -4.6D-02, -4.1D-02, -5.3D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.769035 2 Cl s 82 -4.623774 4 Cl s
# 13 2.236725 1 C pz 111 1.285696 4 Cl dyy
# 34 -1.218647 2 Cl s 64 -1.205057 2 Cl dyy
# 108 1.193122 4 Cl dxx 81 1.178750 4 Cl s
# 11 -1.070164 1 C px 63 -1.073844 2 Cl dxz
#
# Vector 88 Occ=0.000000D+00 E= 2.690660D+00
# MO Center= -4.4D-01, 1.9D-01, -2.1D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -3.094836 4 Cl s 10 3.006877 1 C s
# 35 -2.900249 2 Cl s 68 2.325579 3 H s
# 11 1.520733 1 C px 8 -0.987743 1 C py
# 6 -0.962336 1 C s 63 0.927467 2 Cl dxz
# 108 0.925190 4 Cl dxx 13 0.912408 1 C pz
#
# Vector 89 Occ=0.000000D+00 E= 2.962202D+00
# MO Center= -4.8D-01, 1.7D-01, -2.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.770580 1 C s 35 -2.626438 2 Cl s
# 82 -2.628828 4 Cl s 68 -2.532690 3 H s
# 94 1.890076 4 Cl pz 29 1.633951 1 C dzz
# 45 1.473362 2 Cl px 14 -1.372792 1 C s
# 6 1.194612 1 C s 8 1.188401 1 C py
#
# Vector 90 Occ=0.000000D+00 E= 3.143413D+00
# MO Center= -7.5D-01, 2.9D-01, -4.2D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.708596 3 H s 10 -2.425103 1 C s
# 25 1.561453 1 C dxy 14 1.437615 1 C s
# 19 -1.304027 1 C dxy 82 1.290013 4 Cl s
# 35 1.282956 2 Cl s 28 1.001206 1 C dyz
# 26 -0.735621 1 C dxz 8 -0.668415 1 C py
#
# Vector 91 Occ=0.000000D+00 E= 3.181317D+00
# MO Center= -6.1D-01, 1.3D-01, -3.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.795693 1 C pz 94 1.532105 4 Cl pz
# 45 -1.268860 2 Cl px 26 1.200782 1 C dxz
# 13 1.176501 1 C pz 5 -1.023081 1 C pz
# 29 0.959552 1 C dzz 113 -0.940888 4 Cl dzz
# 63 -0.887425 2 Cl dxz 7 -0.824865 1 C px
#
# Vector 92 Occ=0.000000D+00 E= 3.298334D+00
# MO Center= -6.9D-01, 2.2D-01, -3.7D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 26 1.210993 1 C dxz 7 -0.850502 1 C px
# 20 -0.843144 1 C dxz 68 0.768931 3 H s
# 29 -0.728212 1 C dzz 18 -0.687710 1 C dxx
# 61 0.679648 2 Cl dxx 21 0.675564 1 C dyy
# 82 -0.649541 4 Cl s 35 -0.625475 2 Cl s
#
# Vector 93 Occ=0.000000D+00 E= 3.328505D+00
# MO Center= -6.8D-01, 1.5D-01, -3.5D-01, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.354755 1 C dyz 82 1.349091 4 Cl s
# 35 -1.341135 2 Cl s 28 -1.263052 1 C dyz
# 26 -1.155839 1 C dxz 13 -1.147020 1 C pz
# 20 0.892802 1 C dxz 94 -0.798065 4 Cl pz
# 9 -0.787129 1 C pz 24 0.621410 1 C dxx
#
# Vector 94 Occ=0.000000D+00 E= 3.369327D+00
# MO Center= -6.6D-01, 1.0D-01, -3.3D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.320593 3 H s 10 2.426513 1 C s
# 6 -2.388711 1 C s 8 -2.323901 1 C py
# 27 -2.301456 1 C dyy 75 -1.576041 3 H py
# 7 1.566711 1 C px 28 1.519998 1 C dyz
# 35 -1.464929 2 Cl s 82 -1.456021 4 Cl s
#
# Vector 95 Occ=0.000000D+00 E= 3.444448D+00
# MO Center= -5.8D-01, 1.3D-01, -2.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.779229 1 C s 82 -1.137551 4 Cl s
# 113 1.138091 4 Cl dzz 6 -1.118637 1 C s
# 35 -1.094372 2 Cl s 24 -1.053297 1 C dxx
# 20 1.015824 1 C dxz 94 -0.974361 4 Cl pz
# 63 -0.767584 2 Cl dxz 69 -0.763942 3 H s
#
# Vector 96 Occ=0.000000D+00 E= 3.464251D+00
# MO Center= -5.6D-01, 8.0D-02, -2.8D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.762799 2 Cl s 82 -1.740216 4 Cl s
# 113 1.027653 4 Cl dzz 20 -1.011639 1 C dxz
# 61 -0.891191 2 Cl dxx 9 -0.883831 1 C pz
# 34 0.861624 2 Cl s 81 -0.851455 4 Cl s
# 51 -0.815463 2 Cl s 98 0.812469 4 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 3.911769D+00
# MO Center= -1.1D+00, 8.4D-01, -7.2D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 0.984079 1 C s 71 0.937871 3 H px
# 10 0.891216 1 C s 74 -0.782814 3 H px
# 72 0.700999 3 H py 75 -0.567148 3 H py
# 51 -0.465589 2 Cl s 98 -0.463872 4 Cl s
# 11 0.438214 1 C px 34 0.435463 2 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 3.964059D+00
# MO Center= -1.1D+00, 8.2D-01, -7.2D-01, r^2= 7.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.073672 3 H pz 13 1.040851 1 C pz
# 76 -1.006930 3 H pz 34 -0.752562 2 Cl s
# 81 0.747766 4 Cl s 28 0.703833 1 C dyz
# 22 -0.590825 1 C dyz 71 -0.495017 3 H px
# 11 -0.481118 1 C px 35 0.462448 2 Cl s
#
# Vector 99 Occ=0.000000D+00 E= 4.448247D+00
# MO Center= 3.4D-02, 2.3D-02, 9.6D-03, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.541357 2 Cl s 82 7.546483 4 Cl s
# 34 4.723573 2 Cl s 81 4.724300 4 Cl s
# 14 3.827432 1 C s 113 -3.077622 4 Cl dzz
# 61 -3.021224 2 Cl dxx 66 -3.011891 2 Cl dzz
# 108 -2.952148 4 Cl dxx 64 -2.926224 2 Cl dyy
#
# Vector 100 Occ=0.000000D+00 E= 4.534417D+00
# MO Center= 9.3D-02, -2.6D-02, 4.6D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.186975 2 Cl s 82 -8.182521 4 Cl s
# 34 4.686678 2 Cl s 81 -4.682522 4 Cl s
# 64 -3.095800 2 Cl dyy 108 3.099110 4 Cl dxx
# 111 3.109718 4 Cl dyy 66 -3.038128 2 Cl dzz
# 61 -2.969462 2 Cl dxx 113 2.887851 4 Cl dzz
#
# Vector 101 Occ=0.000000D+00 E= 4.712411D+00
# MO Center= -9.4D-01, 6.1D-01, -5.8D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 2.114969 4 Cl s 35 2.101454 2 Cl s
# 10 -1.849783 1 C s 81 1.346486 4 Cl s
# 34 1.339031 2 Cl s 69 1.198365 3 H s
# 72 0.926131 3 H py 19 -0.873967 1 C dxy
# 111 -0.814901 4 Cl dyy 64 -0.807971 2 Cl dyy
#
# Vector 102 Occ=0.000000D+00 E= 8.627576D+00
# MO Center= -6.7D-01, 1.0D-01, -3.4D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.624818 1 C s 10 6.486804 1 C s
# 18 -3.189399 1 C dxx 21 -3.182701 1 C dyy
# 23 -3.194589 1 C dzz 24 -2.471212 1 C dxx
# 29 -2.474604 1 C dzz 27 -2.460488 1 C dyy
# 2 -1.818068 1 C s 14 -1.652421 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.427266D+01
# MO Center= 1.2D-01, -3.9D-02, 6.4D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.469898 2 Cl s 81 3.468843 4 Cl s
# 35 3.387132 2 Cl s 82 3.387802 4 Cl s
# 32 -2.221330 2 Cl s 79 -2.220825 4 Cl s
# 55 -1.832056 2 Cl dxx 58 -1.830662 2 Cl dyy
# 60 -1.830853 2 Cl dzz 102 -1.829174 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.431021D+01
# MO Center= 1.2D-01, -3.9D-02, 6.5D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.577839 2 Cl s 82 -3.579709 4 Cl s
# 34 3.459640 2 Cl s 81 -3.460311 4 Cl s
# 32 -2.222315 2 Cl s 79 2.222830 4 Cl s
# 55 -1.852682 2 Cl dxx 107 1.856344 4 Cl dzz
# 58 -1.846651 2 Cl dyy 60 -1.848850 2 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.578679D+01
# MO Center= 1.3D-01, -4.0D-02, 6.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.325280 2 Cl py 37 2.302673 2 Cl py
# 87 2.273767 4 Cl py 84 2.251668 4 Cl py
# 43 -1.635027 2 Cl py 90 -1.598979 4 Cl py
# 46 0.848808 2 Cl py 93 0.831166 4 Cl py
# 86 0.807146 4 Cl px 83 0.799332 4 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.579944D+01
# MO Center= 1.2D-01, -3.9D-02, 6.7D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.390645 4 Cl px 83 2.367621 4 Cl px
# 41 -1.750868 2 Cl pz 38 -1.733915 2 Cl pz
# 89 -1.682487 4 Cl px 39 -1.455118 2 Cl px
# 36 -1.441194 2 Cl px 44 1.231739 2 Cl pz
# 42 1.024503 2 Cl px 92 0.881317 4 Cl px
#
# Vector 107 Occ=0.000000D+00 E= 2.589070D+01
# MO Center= 1.2D-01, -3.8D-02, 6.0D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.408503 4 Cl py 84 2.387489 4 Cl py
# 40 -2.112644 2 Cl py 37 -2.094170 2 Cl py
# 90 -1.709313 4 Cl py 43 1.498409 2 Cl py
# 41 1.210488 2 Cl pz 38 1.199942 2 Cl pz
# 93 0.923744 4 Cl py 44 -0.860014 2 Cl pz
#
# Vector 108 Occ=0.000000D+00 E= 2.598346D+01
# MO Center= 1.2D-01, -4.0D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.306882 4 Cl px 83 2.288727 4 Cl px
# 41 1.928377 2 Cl pz 38 1.913122 2 Cl pz
# 89 -1.648661 4 Cl px 39 1.454320 2 Cl px
# 36 1.442955 2 Cl px 44 -1.376483 2 Cl pz
# 42 -1.041224 2 Cl px 92 0.905362 4 Cl px
#
# Vector 109 Occ=0.000000D+00 E= 2.669170D+01
# MO Center= 1.0D-01, -3.9D-02, 5.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.475546 4 Cl pz 88 2.477474 4 Cl pz
# 36 -1.988946 2 Cl px 39 -1.990438 2 Cl px
# 91 -1.893377 4 Cl pz 42 1.521212 2 Cl px
# 94 1.339073 4 Cl pz 38 1.220613 2 Cl pz
# 41 1.221555 2 Cl pz 45 -1.071469 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.728511D+01
# MO Center= 1.1D-01, -3.6D-02, 6.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.519919 4 Cl pz 88 2.509796 4 Cl pz
# 91 -1.985881 4 Cl pz 36 1.897242 2 Cl px
# 39 1.889533 2 Cl px 38 -1.551759 2 Cl pz
# 41 -1.545694 2 Cl pz 42 -1.497011 2 Cl px
# 94 1.499154 4 Cl pz 44 1.219806 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.409425D+01
# MO Center= -6.9D-01, 1.1D-01, -3.4D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.796607 1 C s 6 5.353879 1 C s
# 2 -4.399947 1 C s 29 -2.813860 1 C dzz
# 24 -2.771854 1 C dxx 18 -2.662676 1 C dxx
# 23 -2.666466 1 C dzz 27 -2.674451 1 C dyy
# 21 -2.647777 1 C dyy 1 2.512065 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210524D+02
# MO Center= 1.2D-01, -3.9D-02, 6.4D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.399529 2 Cl s 78 1.398772 4 Cl s
# 32 -1.248003 2 Cl s 79 -1.247331 4 Cl s
# 30 -1.099998 2 Cl s 77 -1.099402 4 Cl s
# 34 0.777380 2 Cl s 81 0.776897 4 Cl s
# 35 0.768304 2 Cl s 82 0.768204 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210820D+02
# MO Center= 1.2D-01, -3.9D-02, 6.5D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.399009 2 Cl s 78 -1.399767 4 Cl s
# 32 -1.248645 2 Cl s 79 1.249325 4 Cl s
# 30 -1.099451 2 Cl s 77 1.100047 4 Cl s
# 35 0.802644 2 Cl s 82 -0.803313 4 Cl s
# 34 0.773193 2 Cl s 81 -0.773580 4 Cl s
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015839D+02
# MO Center= -4.8D-01, 2.7D-01, 1.4D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653934 4 Cl s 77 0.411636 4 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015839D+02
# MO Center= 7.3D-01, -3.5D-01, -1.2D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653934 2 Cl s 30 0.411636 2 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.029097D+01
# MO Center= -6.6D-01, 1.0D-01, -3.3D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565403 1 C s 2 0.454267 1 C s
# 10 0.052369 1 C s 6 0.027218 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.497685D+00
# MO Center= -4.8D-01, 2.7D-01, 1.4D+00, r^2= 6.9D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.612283 4 Cl s 79 0.500652 4 Cl s
# 78 -0.327226 4 Cl s 77 -0.121753 4 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.497596D+00
# MO Center= 7.3D-01, -3.5D-01, -1.2D+00, r^2= 6.9D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.612283 2 Cl s 32 0.500653 2 Cl s
# 31 -0.327226 2 Cl s 30 -0.121753 2 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.262158D+00
# MO Center= -4.8D-01, 2.7D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.225421 4 Cl pz 88 0.331364 4 Cl pz
# 84 0.109147 4 Cl py 83 0.088443 4 Cl px
# 91 0.052661 4 Cl pz 87 0.029518 4 Cl py
#
# Vector 7 Occ=1.000000D+00 E=-7.262074D+00
# MO Center= 7.3D-01, -3.5D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.969134 2 Cl px 38 -0.680911 2 Cl pz
# 37 -0.344285 2 Cl py 39 0.262064 2 Cl px
# 41 -0.184124 2 Cl pz 40 -0.093094 2 Cl py
# 42 0.041680 2 Cl px 44 -0.029257 2 Cl pz
#
# Vector 8 Occ=1.000000D+00 E=-7.252196D+00
# MO Center= -4.8D-01, 2.7D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.219515 4 Cl px 86 0.329661 4 Cl px
# 84 -0.173939 4 Cl py 85 -0.072552 4 Cl pz
# 89 0.051491 4 Cl px 87 -0.047016 4 Cl py
#
# Vector 9 Occ=1.000000D+00 E=-7.252107D+00
# MO Center= 7.3D-01, -3.5D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.995040 2 Cl pz 36 0.725902 2 Cl px
# 41 0.268979 2 Cl pz 39 0.196228 2 Cl px
# 37 0.075507 2 Cl py 44 0.041973 2 Cl pz
# 42 0.030677 2 Cl px
#
# Vector 10 Occ=1.000000D+00 E=-7.251891D+00
# MO Center= -4.8D-01, 2.7D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 1.216754 4 Cl py 87 0.328917 4 Cl py
# 83 0.166330 4 Cl px 85 -0.120432 4 Cl pz
# 90 0.051437 4 Cl py 86 0.044966 4 Cl px
# 88 -0.032554 4 Cl pz
#
# Vector 11 Occ=1.000000D+00 E=-7.251804D+00
# MO Center= 7.3D-01, -3.5D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.182522 2 Cl py 40 0.319663 2 Cl py
# 38 -0.261947 2 Cl pz 36 0.235981 2 Cl px
# 41 -0.070809 2 Cl pz 39 0.063795 2 Cl px
# 43 0.049975 2 Cl py
#
# Vector 12 Occ=1.000000D+00 E=-9.186190D-01
# MO Center= -1.0D-01, 2.9D-02, -4.9D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 81 0.424574 4 Cl s 34 0.422314 2 Cl s
# 6 0.256936 1 C s 80 -0.236802 4 Cl s
# 33 -0.235536 2 Cl s 82 0.152369 4 Cl s
# 35 0.151482 2 Cl s 79 -0.130706 4 Cl s
# 32 -0.130020 2 Cl s 2 -0.093910 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.517122D-01
# MO Center= 9.3D-03, -1.4D-02, -4.0D-04, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.508271 2 Cl s 81 -0.506115 4 Cl s
# 33 -0.282122 2 Cl s 80 0.280922 4 Cl s
# 35 0.196355 2 Cl s 82 -0.195537 4 Cl s
# 32 -0.155481 2 Cl s 79 0.154811 4 Cl s
# 9 -0.090136 1 C pz 31 0.076024 2 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.286092D-01
# MO Center= -3.7D-01, 2.3D-01, -2.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.409338 1 C s 34 -0.276433 2 Cl s
# 81 -0.277068 4 Cl s 35 -0.171866 2 Cl s
# 82 -0.172210 4 Cl s 33 0.155463 2 Cl s
# 80 0.155804 4 Cl s 68 0.153051 3 H s
# 94 -0.143639 4 Cl pz 2 -0.131566 1 C s
#
# Vector 15 Occ=1.000000D+00 E=-4.848619D-01
# MO Center= -4.0D-01, 2.1D-01, -2.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.225209 2 Cl pz 94 -0.198796 4 Cl pz
# 68 -0.195420 3 H s 7 0.171656 1 C px
# 8 -0.145880 1 C py 38 -0.145497 2 Cl pz
# 67 -0.129842 3 H s 85 0.128561 4 Cl pz
# 93 -0.122355 4 Cl py 3 0.116749 1 C px
#
# Vector 16 Occ=1.000000D+00 E=-4.658505D-01
# MO Center= 1.7D-03, -1.8D-02, 3.4D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.315030 4 Cl pz 45 0.296887 2 Cl px
# 9 0.214722 1 C pz 85 0.205519 4 Cl pz
# 36 -0.191834 2 Cl px 91 -0.152506 4 Cl pz
# 35 0.145664 2 Cl s 82 -0.145579 4 Cl s
# 42 0.141570 2 Cl px 5 0.135386 1 C pz
#
# Vector 17 Occ=1.000000D+00 E=-3.921604D-01
# MO Center= -5.7D-02, -2.5D-02, -1.8D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.284525 2 Cl py 92 0.243708 4 Cl px
# 93 0.243855 4 Cl py 37 -0.175254 2 Cl py
# 45 0.162385 2 Cl px 49 0.155654 2 Cl py
# 83 -0.152913 4 Cl px 84 -0.150827 4 Cl py
# 96 0.136435 4 Cl py 95 0.134052 4 Cl px
#
# Vector 18 Occ=1.000000D+00 E=-3.403440D-01
# MO Center= 9.7D-02, -1.8D-02, 5.7D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -0.407841 4 Cl py 46 0.379672 2 Cl py
# 96 -0.259387 4 Cl py 84 0.252433 4 Cl py
# 49 0.242340 2 Cl py 37 -0.235171 2 Cl py
# 90 -0.191032 4 Cl py 43 0.178055 2 Cl py
# 47 -0.122719 2 Cl pz 45 0.077670 2 Cl px
#
# Vector 19 Occ=1.000000D+00 E=-3.394482D-01
# MO Center= 2.1D-03, 1.3D-02, -1.5D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.273395 4 Cl px 93 -0.232988 4 Cl py
# 45 0.231298 2 Cl px 46 -0.217550 2 Cl py
# 47 0.214968 2 Cl pz 95 0.176147 4 Cl px
# 83 -0.170059 4 Cl px 96 -0.150961 4 Cl py
# 50 0.147324 2 Cl pz 36 -0.144701 2 Cl px
#
# Vector 20 Occ=1.000000D+00 E=-3.310720D-01
# MO Center= 7.3D-02, -3.6D-02, 3.7D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -0.398020 4 Cl px 47 0.376048 2 Cl pz
# 95 -0.263583 4 Cl px 50 0.244266 2 Cl pz
# 83 0.242955 4 Cl px 38 -0.233098 2 Cl pz
# 89 -0.183902 4 Cl px 44 0.177548 2 Cl pz
# 45 0.166433 2 Cl px 94 0.127208 4 Cl pz
#
# Vector 21 Occ=0.000000D+00 E=-1.087271D-01
# MO Center= -5.5D-01, -6.9D-02, -2.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.361166 1 C py 10 -0.289313 1 C s
# 8 0.266691 1 C py 11 0.242732 1 C px
# 16 0.229413 1 C py 93 -0.189121 4 Cl py
# 4 0.186634 1 C py 96 -0.184220 4 Cl py
# 49 -0.177304 2 Cl py 7 0.174504 1 C px
#
# Vector 22 Occ=0.000000D+00 E=-1.612616D-02
# MO Center= -6.3D-01, 4.4D-01, -4.0D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.786958 1 C s 70 -1.535546 3 H s
# 51 -1.390956 2 Cl s 98 -1.386837 4 Cl s
# 10 1.205758 1 C s 101 0.597854 4 Cl pz
# 15 0.423400 1 C px 52 0.411044 2 Cl px
# 16 0.368669 1 C py 54 -0.369404 2 Cl pz
#
# Vector 23 Occ=0.000000D+00 E= 1.597100D-03
# MO Center= -3.6D-01, 8.7D-01, -3.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.300112 3 H s 14 1.609752 1 C s
# 51 -1.494094 2 Cl s 98 -1.487312 4 Cl s
# 15 1.194377 1 C px 16 -0.795264 1 C py
# 101 0.784164 4 Cl pz 17 0.735994 1 C pz
# 54 -0.616772 2 Cl pz 52 0.551327 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 2.099433D-02
# MO Center= 1.9D-01, 1.8D-02, 9.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 98 -2.805491 4 Cl s 51 2.786792 2 Cl s
# 17 2.196333 1 C pz 101 1.418761 4 Cl pz
# 52 -1.250120 2 Cl px 15 -1.009569 1 C px
# 54 0.643061 2 Cl pz 16 0.521064 1 C py
# 53 0.349097 2 Cl py 99 0.302260 4 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 4.112272D-02
# MO Center= 8.0D-02, -1.7D-01, 7.5D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.444732 1 C s 70 -2.133426 3 H s
# 10 -1.834919 1 C s 51 -1.556750 2 Cl s
# 98 -1.554700 4 Cl s 101 0.954795 4 Cl pz
# 52 0.850805 2 Cl px 15 0.571885 1 C px
# 53 -0.462768 2 Cl py 97 -0.441978 4 Cl pz
#
# Vector 26 Occ=0.000000D+00 E= 5.796260D-02
# MO Center= -4.2D-01, 2.2D-01, -2.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.766548 1 C s 51 -1.691692 2 Cl s
# 98 -1.688094 4 Cl s 15 1.219282 1 C px
# 100 0.554036 4 Cl py 17 0.548360 1 C pz
# 52 0.522946 2 Cl px 53 0.415964 2 Cl py
# 101 0.352002 4 Cl pz 49 -0.265564 2 Cl py
#
# Vector 27 Occ=0.000000D+00 E= 6.715685D-02
# MO Center= -8.0D-01, 2.2D-01, -4.3D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 0.826108 1 C pz 13 -0.595736 1 C pz
# 54 0.589976 2 Cl pz 99 -0.592545 4 Cl px
# 98 -0.517833 4 Cl s 51 0.506426 2 Cl s
# 97 -0.463087 4 Cl pz 50 -0.438637 2 Cl pz
# 35 -0.384597 2 Cl s 82 0.384769 4 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.629655D-02
# MO Center= -1.0D-01, -1.5D-01, -1.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.848684 1 C s 51 -4.580803 2 Cl s
# 98 -4.581674 4 Cl s 15 3.330664 1 C px
# 17 1.694449 1 C pz 54 -1.354931 2 Cl pz
# 99 -1.133301 4 Cl px 10 -0.992136 1 C s
# 101 0.674833 4 Cl pz 16 -0.664013 1 C py
#
# Vector 29 Occ=0.000000D+00 E= 9.110289D-02
# MO Center= 3.2D-02, -3.2D-01, 8.6D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 1.342491 2 Cl py 100 -1.176188 4 Cl py
# 49 -0.518572 2 Cl py 101 0.519685 4 Cl pz
# 99 -0.438675 4 Cl px 17 -0.425561 1 C pz
# 96 0.424142 4 Cl py 97 -0.323035 4 Cl pz
# 35 -0.245735 2 Cl s 82 0.245041 4 Cl s
#
# Vector 30 Occ=0.000000D+00 E= 9.496503D-02
# MO Center= -1.9D-01, 2.5D-01, -1.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.575626 2 Cl s 98 2.527683 4 Cl s
# 70 -2.279800 3 H s 15 -1.702793 1 C px
# 14 -1.649010 1 C s 10 -1.068606 1 C s
# 100 0.986275 4 Cl py 53 0.928371 2 Cl py
# 17 -0.692065 1 C pz 50 0.593319 2 Cl pz
#
# Vector 31 Occ=0.000000D+00 E= 9.624404D-02
# MO Center= -1.9D-01, 2.5D-01, -1.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.810514 1 C pz 98 -1.684412 4 Cl s
# 51 1.582299 2 Cl s 15 -0.793093 1 C px
# 48 -0.757667 2 Cl px 97 0.761405 4 Cl pz
# 101 -0.705046 4 Cl pz 54 -0.648071 2 Cl pz
# 13 0.595376 1 C pz 52 0.576228 2 Cl px
#
# Vector 32 Occ=0.000000D+00 E= 1.085627D-01
# MO Center= -6.2D-01, -6.7D-01, -1.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.532264 1 C py 53 -1.239905 2 Cl py
# 15 0.971173 1 C px 101 0.910618 4 Cl pz
# 100 -0.851592 4 Cl py 54 -0.720707 2 Cl pz
# 99 -0.720239 4 Cl px 69 0.618488 3 H s
# 82 0.569668 4 Cl s 35 0.565464 2 Cl s
#
# Vector 33 Occ=0.000000D+00 E= 1.225938D-01
# MO Center= 5.8D-01, -1.6D-01, 3.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.742812 1 C pz 99 1.948360 4 Cl px
# 54 -1.716050 2 Cl pz 15 -1.279433 1 C px
# 51 1.076458 2 Cl s 52 -1.078066 2 Cl px
# 98 -1.055738 4 Cl s 16 0.667044 1 C py
# 100 -0.553528 4 Cl py 48 0.515293 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.293804D-01
# MO Center= -1.3D+00, 1.3D+00, -9.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 6.737138 3 H s 14 -4.854146 1 C s
# 16 -3.522290 1 C py 15 2.195393 1 C px
# 17 1.853347 1 C pz 10 1.707113 1 C s
# 51 -1.640034 2 Cl s 98 -1.634035 4 Cl s
# 35 0.979536 2 Cl s 82 0.979851 4 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.437913D-01
# MO Center= -2.0D-01, -1.0D-01, -7.2D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 24.251951 1 C s 51 -11.756748 2 Cl s
# 98 -11.762213 4 Cl s 101 4.098505 4 Cl pz
# 15 3.335834 1 C px 52 3.249535 2 Cl px
# 54 -2.306990 2 Cl pz 35 2.198373 2 Cl s
# 70 -2.202365 3 H s 82 2.196898 4 Cl s
#
# Vector 36 Occ=0.000000D+00 E= 1.692439D-01
# MO Center= -5.2D-01, 6.4D-01, -3.9D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.094042 1 C s 69 -4.515277 3 H s
# 16 4.000922 1 C py 70 -3.366715 3 H s
# 10 2.452264 1 C s 98 -2.453798 4 Cl s
# 51 -2.312733 2 Cl s 53 -1.332456 2 Cl py
# 100 -1.120099 4 Cl py 17 -0.971884 1 C pz
#
# Vector 37 Occ=0.000000D+00 E= 1.752106D-01
# MO Center= -5.5D-01, 7.8D-02, -2.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 13.658479 2 Cl s 98 -13.667395 4 Cl s
# 17 8.240989 1 C pz 101 4.238091 4 Cl pz
# 52 -4.110547 2 Cl px 15 -3.799017 1 C px
# 35 -3.091598 2 Cl s 82 3.098973 4 Cl s
# 16 1.940199 1 C py 99 1.501946 4 Cl px
#
# Vector 38 Occ=0.000000D+00 E= 3.369827D-01
# MO Center= 1.1D-01, 3.7D-02, 4.0D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.215155 1 C s 51 -3.276686 2 Cl s
# 98 -3.284571 4 Cl s 69 -2.137110 3 H s
# 35 1.818552 2 Cl s 82 1.819070 4 Cl s
# 101 1.680791 4 Cl pz 52 1.373826 2 Cl px
# 10 1.213831 1 C s 16 1.194093 1 C py
#
# Vector 39 Occ=0.000000D+00 E= 3.592671D-01
# MO Center= -4.0D-02, 1.6D-01, -5.7D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.401587 2 Cl s 82 -1.404699 4 Cl s
# 101 -1.004111 4 Cl pz 97 0.988735 4 Cl pz
# 54 -0.921684 2 Cl pz 48 -0.808465 2 Cl px
# 50 0.674808 2 Cl pz 98 0.658086 4 Cl s
# 51 -0.647724 2 Cl s 52 0.618288 2 Cl px
#
# Vector 40 Occ=0.000000D+00 E= 3.750348D-01
# MO Center= -7.4D-02, -1.3D-01, -7.8D-03, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.117862 2 Cl s 82 -1.109129 4 Cl s
# 54 -0.990399 2 Cl pz 97 0.988308 4 Cl pz
# 101 -0.945668 4 Cl pz 17 0.866737 1 C pz
# 50 0.751056 2 Cl pz 99 0.619259 4 Cl px
# 49 0.556202 2 Cl py 48 -0.487852 2 Cl px
#
# Vector 41 Occ=0.000000D+00 E= 3.873426D-01
# MO Center= -7.4D-02, -2.0D-01, 1.4D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.337305 1 C s 14 -6.047511 1 C s
# 6 -3.346067 1 C s 51 2.026399 2 Cl s
# 98 2.019887 4 Cl s 27 -1.796978 1 C dyy
# 24 -1.778545 1 C dxx 97 1.761909 4 Cl pz
# 29 -1.677413 1 C dzz 35 -1.604264 2 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.180342D-01
# MO Center= -3.5D-02, -5.5D-02, 1.1D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.346212 1 C s 70 2.045890 3 H s
# 16 -1.805398 1 C py 15 1.484342 1 C px
# 14 -1.396282 1 C s 98 -1.291605 4 Cl s
# 51 -1.184156 2 Cl s 69 1.147729 3 H s
# 17 1.110383 1 C pz 6 -1.073319 1 C s
#
# Vector 43 Occ=0.000000D+00 E= 4.186689D-01
# MO Center= 8.2D-02, -7.0D-02, -6.2D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.814615 1 C pz 97 1.563075 4 Cl pz
# 48 -1.224381 2 Cl px 50 1.057455 2 Cl pz
# 51 0.981065 2 Cl s 11 -0.835272 1 C px
# 98 -0.831283 4 Cl s 63 -0.700187 2 Cl dxz
# 49 0.516359 2 Cl py 82 -0.473559 4 Cl s
#
# Vector 44 Occ=0.000000D+00 E= 4.198964D-01
# MO Center= 1.6D-01, -1.6D-01, 1.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.296757 2 Cl s 82 1.301918 4 Cl s
# 10 1.211365 1 C s 96 -1.101049 4 Cl py
# 100 0.922553 4 Cl py 49 -0.875335 2 Cl py
# 16 -0.804002 1 C py 53 0.722577 2 Cl py
# 6 -0.685369 1 C s 69 0.652833 3 H s
#
# Vector 45 Occ=0.000000D+00 E= 4.354615D-01
# MO Center= 4.9D-01, 5.6D-03, 2.4D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.975818 1 C s 51 -3.231576 2 Cl s
# 98 -3.185349 4 Cl s 35 1.874030 2 Cl s
# 82 1.819863 4 Cl s 10 1.484087 1 C s
# 95 1.348522 4 Cl px 70 -1.109102 3 H s
# 101 1.060794 4 Cl pz 69 -1.050485 3 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.357381D-01
# MO Center= -9.6D-02, 4.3D-01, -9.0D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.297577 1 C s 70 -2.464811 3 H s
# 98 -2.381365 4 Cl s 69 -2.297511 3 H s
# 51 -2.269683 2 Cl s 16 1.736728 1 C py
# 35 -1.515233 2 Cl s 82 -1.419803 4 Cl s
# 97 1.221833 4 Cl pz 50 -0.868642 2 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 4.361048D-01
# MO Center= 2.0D-01, -1.1D-02, 2.6D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 -1.022441 4 Cl py 49 0.938139 2 Cl py
# 48 -0.907193 2 Cl px 95 0.879962 4 Cl px
# 82 -0.853812 4 Cl s 17 -0.836968 1 C pz
# 99 -0.829621 4 Cl px 100 0.807455 4 Cl py
# 50 -0.786788 2 Cl pz 51 -0.788717 2 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 4.447819D-01
# MO Center= 2.3D-01, -7.3D-02, 1.1D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.382133 2 Cl px 95 -1.235155 4 Cl px
# 99 1.039324 4 Cl px 52 -0.966311 2 Cl px
# 13 -0.705490 1 C pz 65 -0.673825 2 Cl dyz
# 97 -0.665511 4 Cl pz 17 0.508448 1 C pz
# 92 0.487502 4 Cl px 54 -0.471352 2 Cl pz
#
# Vector 49 Occ=0.000000D+00 E= 4.659331D-01
# MO Center= -3.2D-01, 2.8D-01, -2.2D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.770676 1 C s 70 2.616150 3 H s
# 69 2.332447 3 H s 14 -2.049971 1 C s
# 16 -1.734601 1 C py 35 1.634444 2 Cl s
# 82 1.632298 4 Cl s 51 -1.519496 2 Cl s
# 98 -1.506832 4 Cl s 6 -1.185341 1 C s
#
# Vector 50 Occ=0.000000D+00 E= 4.826166D-01
# MO Center= -3.7D-01, -1.9D-01, -1.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.867094 1 C s 14 2.187441 1 C s
# 51 -1.604469 2 Cl s 98 -1.595100 4 Cl s
# 6 -1.364677 1 C s 35 1.346125 2 Cl s
# 82 1.339818 4 Cl s 27 -0.838596 1 C dyy
# 24 -0.800820 1 C dxx 29 -0.721432 1 C dzz
#
# Vector 51 Occ=0.000000D+00 E= 4.868467D-01
# MO Center= 8.5D-02, 2.4D-01, -1.8D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 4.603725 2 Cl s 98 -4.624252 4 Cl s
# 35 -2.080031 2 Cl s 82 2.083004 4 Cl s
# 17 1.931366 1 C pz 13 1.465798 1 C pz
# 101 1.198233 4 Cl pz 52 -0.931353 2 Cl px
# 34 0.914919 2 Cl s 81 -0.916763 4 Cl s
#
# Vector 52 Occ=0.000000D+00 E= 4.946489D-01
# MO Center= 1.1D-02, -3.0D-01, 7.6D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 98 -3.085452 4 Cl s 51 3.068922 2 Cl s
# 35 -1.429466 2 Cl s 82 1.433075 4 Cl s
# 17 1.334198 1 C pz 49 1.204401 2 Cl py
# 52 -0.993460 2 Cl px 96 -0.973209 4 Cl py
# 13 0.917593 1 C pz 101 0.746022 4 Cl pz
#
# Vector 53 Occ=0.000000D+00 E= 5.293199D-01
# MO Center= -1.2D+00, 8.1D-01, -7.4D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.896185 1 C s 14 -4.623561 1 C s
# 69 -4.108893 3 H s 6 -2.820496 1 C s
# 35 -2.649100 2 Cl s 82 -2.646187 4 Cl s
# 70 2.011297 3 H s 12 1.808643 1 C py
# 51 1.689627 2 Cl s 98 1.684490 4 Cl s
#
# Vector 54 Occ=0.000000D+00 E= 5.494719D-01
# MO Center= -1.0D+00, -4.9D-02, -4.7D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.799440 1 C s 51 -2.544846 2 Cl s
# 98 -2.542023 4 Cl s 35 1.897264 2 Cl s
# 82 1.890226 4 Cl s 69 -1.386309 3 H s
# 12 1.130918 1 C py 10 -1.089550 1 C s
# 11 0.914919 1 C px 52 0.873398 2 Cl px
#
# Vector 55 Occ=0.000000D+00 E= 6.030150D-01
# MO Center= -2.6D-01, 4.9D-02, -2.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.007645 1 C s 35 8.995312 2 Cl s
# 82 7.574162 4 Cl s 51 -6.983516 2 Cl s
# 10 -6.251189 1 C s 98 -5.863880 4 Cl s
# 34 -3.095871 2 Cl s 81 -2.579100 4 Cl s
# 15 2.419685 1 C px 6 2.173870 1 C s
#
# Vector 56 Occ=0.000000D+00 E= 6.035128D-01
# MO Center= -5.9D-03, -6.4D-03, 1.2D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 8.619961 4 Cl s 35 -7.111980 2 Cl s
# 98 -6.781613 4 Cl s 51 5.613513 2 Cl s
# 17 3.190001 1 C pz 81 -3.118001 4 Cl s
# 34 2.601544 2 Cl s 101 2.209790 4 Cl pz
# 113 -1.814203 4 Cl dzz 13 -1.679152 1 C pz
#
# Vector 57 Occ=0.000000D+00 E= 6.730493D-01
# MO Center= -3.7D-01, 1.7D-01, -2.1D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.904771 2 Cl s 82 -4.928476 4 Cl s
# 51 -4.045716 2 Cl s 98 4.061242 4 Cl s
# 17 -2.820406 1 C pz 13 2.408516 1 C pz
# 34 -1.547907 2 Cl s 81 1.555331 4 Cl s
# 52 1.512577 2 Cl px 15 1.298305 1 C px
#
# Vector 58 Occ=0.000000D+00 E= 7.354494D-01
# MO Center= -3.0D-01, 2.3D-01, -2.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.497175 1 C s 12 2.275537 1 C py
# 14 -2.267385 1 C s 68 -1.755451 3 H s
# 16 -1.484365 1 C py 70 1.472064 3 H s
# 6 -1.209436 1 C s 112 0.912557 4 Cl dyz
# 96 -0.837759 4 Cl py 49 -0.753799 2 Cl py
#
# Vector 59 Occ=0.000000D+00 E= 7.882406D-01
# MO Center= -1.6D-01, 2.0D-02, -8.6D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.717493 1 C s 35 2.816245 2 Cl s
# 82 2.790428 4 Cl s 68 1.490305 3 H s
# 51 -1.459944 2 Cl s 98 -1.453685 4 Cl s
# 34 -1.200270 2 Cl s 81 -1.187656 4 Cl s
# 12 -1.158606 1 C py 6 -1.022850 1 C s
#
# Vector 60 Occ=0.000000D+00 E= 8.381020D-01
# MO Center= -7.4D-02, -2.0D-03, -2.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.321142 2 Cl s 82 -5.347242 4 Cl s
# 81 2.203793 4 Cl s 34 -2.192654 2 Cl s
# 98 2.110960 4 Cl s 51 -2.096578 2 Cl s
# 111 1.565525 4 Cl dyy 64 -1.478093 2 Cl dyy
# 97 1.484282 4 Cl pz 108 1.417076 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.697811D-01
# MO Center= -7.5D-01, 2.0D-01, -4.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -3.594992 4 Cl s 35 3.564525 2 Cl s
# 13 2.064365 1 C pz 98 1.436290 4 Cl s
# 51 -1.426119 2 Cl s 81 1.167333 4 Cl s
# 34 -1.159082 2 Cl s 11 -0.939886 1 C px
# 48 -0.941243 2 Cl px 17 -0.904474 1 C pz
#
# Vector 62 Occ=0.000000D+00 E= 9.099593D-01
# MO Center= -4.3D-01, 3.9D-01, -2.9D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.296348 1 C s 35 -6.441412 2 Cl s
# 82 -6.406756 4 Cl s 14 -3.681336 1 C s
# 11 2.656022 1 C px 34 2.057971 2 Cl s
# 81 2.045758 4 Cl s 6 -2.019621 1 C s
# 51 1.986926 2 Cl s 98 1.975072 4 Cl s
#
# Vector 63 Occ=0.000000D+00 E= 1.022996D+00
# MO Center= -5.6D-01, 2.1D-01, -3.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.769536 1 C s 14 -3.057774 1 C s
# 25 -2.103640 1 C dxy 68 -2.096585 3 H s
# 82 -1.930946 4 Cl s 35 -1.920869 2 Cl s
# 28 -1.147471 1 C dyz 70 0.951493 3 H s
# 69 0.849257 3 H s 6 -0.823854 1 C s
#
# Vector 64 Occ=0.000000D+00 E= 1.147397D+00
# MO Center= -5.2D-01, 1.7D-01, -2.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.077451 1 C s 35 -3.785707 2 Cl s
# 82 -3.798932 4 Cl s 14 -3.633808 1 C s
# 27 -2.578649 1 C dyy 51 1.884501 2 Cl s
# 98 1.885618 4 Cl s 11 1.804831 1 C px
# 6 -1.680796 1 C s 12 -1.402877 1 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.196540D+00
# MO Center= -4.9D-01, 2.9D-02, -2.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.034196 1 C s 35 -2.953936 2 Cl s
# 82 -2.900964 4 Cl s 26 -2.341474 1 C dxz
# 27 -2.085442 1 C dyy 6 -2.019065 1 C s
# 24 -1.921482 1 C dxx 68 1.653204 3 H s
# 69 -1.406694 3 H s 28 1.355017 1 C dyz
#
# Vector 66 Occ=0.000000D+00 E= 1.218297D+00
# MO Center= -5.7D-01, 1.8D-01, -3.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 4.300478 1 C pz 82 -4.297455 4 Cl s
# 35 4.262091 2 Cl s 26 2.280902 1 C dxz
# 11 -1.975994 1 C px 97 1.560627 4 Cl pz
# 48 -1.394471 2 Cl px 24 -1.319873 1 C dxx
# 94 1.216127 4 Cl pz 29 1.162827 1 C dzz
#
# Vector 67 Occ=0.000000D+00 E= 1.264169D+00
# MO Center= -7.6D-01, 2.8D-01, -4.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 2.178608 1 C dyz 25 -1.538069 1 C dxy
# 29 -1.350557 1 C dzz 76 -1.326320 3 H pz
# 26 -1.016363 1 C dxz 112 0.910176 4 Cl dyz
# 63 0.852685 2 Cl dxz 24 0.742751 1 C dxx
# 113 0.627712 4 Cl dzz 74 0.613338 3 H px
#
# Vector 68 Occ=0.000000D+00 E= 1.371731D+00
# MO Center= -7.9D-01, 2.1D-01, -4.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.493423 3 H s 10 3.854084 1 C s
# 6 -3.754772 1 C s 27 -3.187100 1 C dyy
# 29 -2.711025 1 C dzz 24 -2.568154 1 C dxx
# 14 -2.509590 1 C s 69 2.404726 3 H s
# 75 -2.352008 3 H py 25 2.108033 1 C dxy
#
# Vector 69 Occ=0.000000D+00 E= 1.455740D+00
# MO Center= -1.1D+00, 4.7D-01, -6.0D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.405431 1 C s 29 -3.550207 1 C dzz
# 24 -2.966987 1 C dxx 14 -2.543761 1 C s
# 27 -2.281433 1 C dyy 69 -2.180906 3 H s
# 6 -1.984935 1 C s 68 -1.593803 3 H s
# 70 1.591968 3 H s 12 1.267909 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 1.736370D+00
# MO Center= 1.5D-01, -4.9D-02, 7.2D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.655270 2 Cl s 82 -11.608562 4 Cl s
# 51 -5.167417 2 Cl s 98 5.153312 4 Cl s
# 61 -3.632510 2 Cl dxx 64 -3.617635 2 Cl dyy
# 113 3.613396 4 Cl dzz 66 -3.578859 2 Cl dzz
# 111 3.594642 4 Cl dyy 108 3.575862 4 Cl dxx
#
# Vector 71 Occ=0.000000D+00 E= 1.755358D+00
# MO Center= 1.1D-01, -5.1D-02, 7.1D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 11.408847 4 Cl s 35 11.348664 2 Cl s
# 14 7.374389 1 C s 10 -5.631477 1 C s
# 98 -4.574849 4 Cl s 51 -4.544590 2 Cl s
# 113 -3.681064 4 Cl dzz 61 -3.595435 2 Cl dxx
# 66 -3.554085 2 Cl dzz 108 -3.503027 4 Cl dxx
#
# Vector 72 Occ=0.000000D+00 E= 2.218101D+00
# MO Center= 3.3D-02, -2.6D-02, 2.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 1.358376 2 Cl py 93 1.309074 4 Cl py
# 14 1.274989 1 C s 43 -1.271084 2 Cl py
# 90 -1.222519 4 Cl py 10 -0.830800 1 C s
# 49 -0.754747 2 Cl py 96 -0.749415 4 Cl py
# 70 -0.541003 3 H s 37 0.501106 2 Cl py
#
# Vector 73 Occ=0.000000D+00 E= 2.224706D+00
# MO Center= 1.2D-01, -3.7D-02, 6.7D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.450440 4 Cl px 89 1.348727 4 Cl px
# 47 1.203054 2 Cl pz 44 -1.065647 2 Cl pz
# 95 0.968794 4 Cl px 42 -0.764031 2 Cl px
# 45 0.752352 2 Cl px 50 -0.706290 2 Cl pz
# 35 0.668518 2 Cl s 82 -0.670461 4 Cl s
#
# Vector 74 Occ=0.000000D+00 E= 2.268069D+00
# MO Center= 2.4D-01, -4.0D-03, 1.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.426665 4 Cl py 90 -1.268914 4 Cl py
# 46 -1.188432 2 Cl py 43 1.078783 2 Cl py
# 96 -0.820932 4 Cl py 47 0.746224 2 Cl pz
# 49 0.699619 2 Cl py 44 -0.631343 2 Cl pz
# 103 -0.514673 4 Cl dxy 84 0.491277 4 Cl py
#
# Vector 75 Occ=0.000000D+00 E= 2.272959D+00
# MO Center= 1.3D-01, -1.6D-02, 6.8D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.254312 4 Cl px 89 -1.136853 4 Cl px
# 47 1.086184 2 Cl pz 44 -1.024973 2 Cl pz
# 45 0.755193 2 Cl px 14 -0.736266 1 C s
# 95 -0.699003 4 Cl px 50 -0.651234 2 Cl pz
# 42 -0.636146 2 Cl px 68 0.529725 3 H s
#
# Vector 76 Occ=0.000000D+00 E= 2.320073D+00
# MO Center= 1.1D-01, -8.1D-02, 6.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.214625 4 Cl pz 45 -1.051406 2 Cl px
# 91 -0.998119 4 Cl pz 42 0.871907 2 Cl px
# 46 0.684063 2 Cl py 13 0.658781 1 C pz
# 97 -0.616015 4 Cl pz 43 -0.577183 2 Cl py
# 57 -0.563287 2 Cl dxz 48 0.496051 2 Cl px
#
# Vector 77 Occ=0.000000D+00 E= 2.334983D+00
# MO Center= 1.6D-01, -4.3D-02, 8.2D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.645808 1 C s 51 -0.780994 2 Cl s
# 98 -0.779593 4 Cl s 45 0.746810 2 Cl px
# 105 0.641836 4 Cl dyy 42 -0.621241 2 Cl px
# 58 0.614673 2 Cl dyy 94 0.557187 4 Cl pz
# 111 -0.551906 4 Cl dyy 92 0.538595 4 Cl px
#
# Vector 78 Occ=0.000000D+00 E= 2.342468D+00
# MO Center= 1.3D-01, -6.3D-02, 1.0D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.415936 1 C s 103 1.102823 4 Cl dxy
# 68 1.068808 3 H s 59 0.878378 2 Cl dyz
# 56 0.759070 2 Cl dxy 109 -0.740274 4 Cl dxy
# 69 -0.632082 3 H s 65 -0.597201 2 Cl dyz
# 70 -0.523711 3 H s 16 0.501745 1 C py
#
# Vector 79 Occ=0.000000D+00 E= 2.348034D+00
# MO Center= 4.4D-02, -2.5D-02, 3.2D-03, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.156323 2 Cl dyz 103 -1.057938 4 Cl dxy
# 65 -0.746531 2 Cl dyz 109 0.703872 4 Cl dxy
# 46 0.514748 2 Cl py 93 -0.496600 4 Cl py
# 43 -0.444447 2 Cl py 56 0.443535 2 Cl dxy
# 90 0.431742 4 Cl py 105 0.329636 4 Cl dyy
#
# Vector 80 Occ=0.000000D+00 E= 2.359671D+00
# MO Center= 9.1D-02, -5.9D-02, 5.4D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.787099 2 Cl s 94 -0.787832 4 Cl pz
# 98 -0.788071 4 Cl s 17 0.682772 1 C pz
# 57 -0.644251 2 Cl dxz 47 -0.622645 2 Cl pz
# 58 0.564756 2 Cl dyy 45 0.557320 2 Cl px
# 63 0.557643 2 Cl dxz 91 0.556775 4 Cl pz
#
# Vector 81 Occ=0.000000D+00 E= 2.409015D+00
# MO Center= -1.2D-02, 8.5D-02, -2.8D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.806743 1 C s 82 -1.423599 4 Cl s
# 35 -1.413766 2 Cl s 94 -1.063096 4 Cl pz
# 57 -0.919100 2 Cl dxz 45 -0.906099 2 Cl px
# 14 -0.859954 1 C s 91 0.810438 4 Cl pz
# 68 -0.780893 3 H s 108 0.764410 4 Cl dxx
#
# Vector 82 Occ=0.000000D+00 E= 2.448543D+00
# MO Center= 9.2D-02, -3.9D-02, 5.3D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.172870 4 Cl dyz 112 -1.080059 4 Cl dyz
# 56 -1.019748 2 Cl dxy 62 0.917014 2 Cl dxy
# 28 -0.766371 1 C dyz 59 0.507236 2 Cl dyz
# 104 0.454114 4 Cl dxz 65 -0.450158 2 Cl dyz
# 103 0.404544 4 Cl dxy 110 -0.369267 4 Cl dxz
#
# Vector 83 Occ=0.000000D+00 E= 2.498850D+00
# MO Center= 7.4D-02, -2.7D-02, 3.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.170110 1 C s 106 -1.002837 4 Cl dyz
# 112 0.908129 4 Cl dyz 110 0.874916 4 Cl dxz
# 104 -0.863610 4 Cl dxz 59 0.805916 2 Cl dyz
# 65 -0.719900 2 Cl dyz 61 0.628428 2 Cl dxx
# 12 0.579768 1 C py 56 -0.579704 2 Cl dxy
#
# Vector 84 Occ=0.000000D+00 E= 2.521325D+00
# MO Center= 2.8D-02, 1.2D-02, -3.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.372010 3 H s 14 1.307045 1 C s
# 82 -1.092609 4 Cl s 35 -1.062776 2 Cl s
# 10 0.903149 1 C s 110 -0.848607 4 Cl dxz
# 66 0.839276 2 Cl dzz 104 0.800394 4 Cl dxz
# 56 -0.749215 2 Cl dxy 69 -0.731116 3 H s
#
# Vector 85 Occ=0.000000D+00 E= 2.523796D+00
# MO Center= 7.8D-02, -4.3D-03, 8.2D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.105324 4 Cl dxz 110 -0.937514 4 Cl dxz
# 60 0.669040 2 Cl dzz 13 0.651786 1 C pz
# 35 -0.613319 2 Cl s 57 -0.608399 2 Cl dxz
# 63 0.607110 2 Cl dxz 106 -0.595047 4 Cl dyz
# 112 0.583033 4 Cl dyz 50 -0.578121 2 Cl pz
#
# Vector 86 Occ=0.000000D+00 E= 2.679072D+00
# MO Center= -4.5D-02, -4.0D-02, -7.2D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.785184 2 Cl s 82 -4.577072 4 Cl s
# 13 2.146580 1 C pz 111 1.284288 4 Cl dyy
# 34 -1.224012 2 Cl s 64 -1.225173 2 Cl dyy
# 108 1.165127 4 Cl dxx 81 1.156706 4 Cl s
# 11 -1.125549 1 C px 63 -1.122054 2 Cl dxz
#
# Vector 87 Occ=0.000000D+00 E= 2.681864D+00
# MO Center= -7.7D-01, 4.2D-01, -4.1D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.759410 3 H s 14 2.062753 1 C s
# 12 -1.602890 1 C py 67 -1.345318 3 H s
# 82 -1.317042 4 Cl s 70 -1.257486 3 H s
# 16 1.155816 1 C py 13 1.010532 1 C pz
# 75 -0.836971 3 H py 10 -0.729011 1 C s
#
# Vector 88 Occ=0.000000D+00 E= 2.714892D+00
# MO Center= -3.5D-01, 1.4D-01, -1.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.803984 1 C s 82 -3.023723 4 Cl s
# 35 -2.973038 2 Cl s 14 -1.564002 1 C s
# 11 1.336371 1 C px 8 -0.932086 1 C py
# 98 0.839948 4 Cl s 51 0.830095 2 Cl s
# 81 0.825684 4 Cl s 34 0.811712 2 Cl s
#
# Vector 89 Occ=0.000000D+00 E= 2.986363D+00
# MO Center= -5.0D-01, 1.7D-01, -2.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.481351 1 C s 68 -2.454633 3 H s
# 35 -2.406125 2 Cl s 82 -2.407928 4 Cl s
# 94 1.863291 4 Cl pz 29 1.655146 1 C dzz
# 45 1.453802 2 Cl px 6 1.235291 1 C s
# 8 1.228438 1 C py 14 -1.200204 1 C s
#
# Vector 90 Occ=0.000000D+00 E= 3.179769D+00
# MO Center= -7.5D-01, 2.9D-01, -4.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.895084 3 H s 10 -2.217328 1 C s
# 25 1.586084 1 C dxy 14 1.400673 1 C s
# 19 -1.207997 1 C dxy 82 1.190707 4 Cl s
# 35 1.180183 2 Cl s 28 1.062871 1 C dyz
# 26 -0.834933 1 C dxz 8 -0.791585 1 C py
#
# Vector 91 Occ=0.000000D+00 E= 3.196823D+00
# MO Center= -6.1D-01, 1.3D-01, -3.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.836274 1 C pz 94 1.571504 4 Cl pz
# 45 -1.300462 2 Cl px 26 1.277145 1 C dxz
# 13 1.259501 1 C pz 5 -1.051004 1 C pz
# 29 0.980692 1 C dzz 113 -0.950377 4 Cl dzz
# 63 -0.897638 2 Cl dxz 7 -0.841508 1 C px
#
# Vector 92 Occ=0.000000D+00 E= 3.333948D+00
# MO Center= -7.0D-01, 2.4D-01, -3.8D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 26 1.270353 1 C dxz 7 -1.120806 1 C px
# 20 -0.755784 1 C dxz 8 0.724947 1 C py
# 9 -0.685069 1 C pz 94 -0.646394 4 Cl pz
# 61 0.640768 2 Cl dxx 45 -0.631255 2 Cl px
# 18 -0.615227 1 C dxx 21 0.597622 1 C dyy
#
# Vector 93 Occ=0.000000D+00 E= 3.379062D+00
# MO Center= -6.8D-01, 1.6D-01, -3.5D-01, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.422442 1 C dyz 28 -1.323110 1 C dyz
# 82 1.162844 4 Cl s 35 -1.113158 2 Cl s
# 13 -1.020593 1 C pz 26 -1.023321 1 C dxz
# 20 0.822447 1 C dxz 9 -0.753598 1 C pz
# 94 -0.737131 4 Cl pz 45 0.557450 2 Cl px
#
# Vector 94 Occ=0.000000D+00 E= 3.394906D+00
# MO Center= -6.6D-01, 1.2D-01, -3.3D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.130339 3 H s 10 2.281153 1 C s
# 27 -2.229659 1 C dyy 6 -2.206260 1 C s
# 8 -2.196978 1 C py 11 1.536428 1 C px
# 75 -1.504915 3 H py 35 -1.447420 2 Cl s
# 7 1.423120 1 C px 82 -1.411810 4 Cl s
#
# Vector 95 Occ=0.000000D+00 E= 3.476039D+00
# MO Center= -5.6D-01, 8.4D-02, -2.7D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -1.893004 4 Cl s 35 1.805242 2 Cl s
# 113 1.060253 4 Cl dzz 20 -1.039093 1 C dxz
# 61 -0.866913 2 Cl dxx 81 -0.868011 4 Cl s
# 9 -0.848782 1 C pz 98 0.846887 4 Cl s
# 34 0.842314 2 Cl s 51 -0.829887 2 Cl s
#
# Vector 96 Occ=0.000000D+00 E= 3.483780D+00
# MO Center= -5.8D-01, 9.5D-02, -3.0D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.430156 1 C s 35 -1.534342 2 Cl s
# 82 -1.434546 4 Cl s 6 -1.420343 1 C s
# 24 -1.158301 1 C dxx 27 -1.089181 1 C dyy
# 113 1.085384 4 Cl dzz 20 0.987067 1 C dxz
# 19 0.920998 1 C dxy 68 0.895192 3 H s
#
# Vector 97 Occ=0.000000D+00 E= 3.923097D+00
# MO Center= -1.1D+00, 8.2D-01, -7.1D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.002396 1 C s 71 0.924213 3 H px
# 74 -0.785101 3 H px 10 0.774693 1 C s
# 72 0.698661 3 H py 75 -0.555642 3 H py
# 51 -0.480393 2 Cl s 98 -0.478681 4 Cl s
# 34 0.437309 2 Cl s 81 0.434223 4 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 3.968730D+00
# MO Center= -1.1D+00, 8.1D-01, -7.2D-01, r^2= 7.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.067418 3 H pz 13 1.052144 1 C pz
# 76 -1.007788 3 H pz 34 -0.751614 2 Cl s
# 81 0.746665 4 Cl s 28 0.729527 1 C dyz
# 22 -0.623973 1 C dyz 71 -0.492222 3 H px
# 11 -0.486349 1 C px 35 0.482627 2 Cl s
#
# Vector 99 Occ=0.000000D+00 E= 4.452071D+00
# MO Center= 3.9D-02, 1.9D-02, 1.3D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.545259 2 Cl s 82 7.549171 4 Cl s
# 34 4.735317 2 Cl s 81 4.735401 4 Cl s
# 14 3.819660 1 C s 113 -3.078750 4 Cl dzz
# 61 -3.023572 2 Cl dxx 66 -3.014196 2 Cl dzz
# 108 -2.954677 4 Cl dxx 64 -2.929081 2 Cl dyy
#
# Vector 100 Occ=0.000000D+00 E= 4.537604D+00
# MO Center= 9.2D-02, -2.6D-02, 4.6D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.177137 2 Cl s 82 -8.173844 4 Cl s
# 34 4.686186 2 Cl s 81 -4.682817 4 Cl s
# 64 -3.092601 2 Cl dyy 108 3.096505 4 Cl dxx
# 111 3.106823 4 Cl dyy 66 -3.034954 2 Cl dzz
# 61 -2.965777 2 Cl dxx 113 2.884687 4 Cl dzz
#
# Vector 101 Occ=0.000000D+00 E= 4.725633D+00
# MO Center= -9.4D-01, 6.1D-01, -5.8D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 2.058623 4 Cl s 35 2.045516 2 Cl s
# 10 -1.857694 1 C s 81 1.305291 4 Cl s
# 34 1.298079 2 Cl s 69 1.199375 3 H s
# 72 0.923502 3 H py 19 -0.891353 1 C dxy
# 111 -0.791242 4 Cl dyy 64 -0.785005 2 Cl dyy
#
# Vector 102 Occ=0.000000D+00 E= 8.654745D+00
# MO Center= -6.7D-01, 1.0D-01, -3.4D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.627278 1 C s 10 6.479308 1 C s
# 18 -3.189019 1 C dxx 21 -3.183238 1 C dyy
# 23 -3.193334 1 C dzz 24 -2.468351 1 C dxx
# 29 -2.472003 1 C dzz 27 -2.456657 1 C dyy
# 2 -1.817152 1 C s 14 -1.650915 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.427474D+01
# MO Center= 1.2D-01, -3.9D-02, 6.4D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.470406 2 Cl s 81 3.468905 4 Cl s
# 35 3.387441 2 Cl s 82 3.387649 4 Cl s
# 32 -2.221433 2 Cl s 79 -2.220641 4 Cl s
# 55 -1.832312 2 Cl dxx 58 -1.830976 2 Cl dyy
# 60 -1.831024 2 Cl dzz 102 -1.829185 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.431232D+01
# MO Center= 1.2D-01, -3.9D-02, 6.5D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.577554 2 Cl s 82 -3.579861 4 Cl s
# 34 3.459749 2 Cl s 81 -3.460870 4 Cl s
# 32 -2.222132 2 Cl s 79 2.222934 4 Cl s
# 55 -1.852693 2 Cl dxx 107 1.856486 4 Cl dzz
# 58 -1.846723 2 Cl dyy 60 -1.848776 2 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.579028D+01
# MO Center= 1.3D-01, -4.1D-02, 6.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.327467 2 Cl py 37 2.304875 2 Cl py
# 87 2.276164 4 Cl py 84 2.254073 4 Cl py
# 43 -1.636671 2 Cl py 90 -1.600728 4 Cl py
# 46 0.849751 2 Cl py 93 0.832037 4 Cl py
# 86 0.797799 4 Cl px 83 0.790076 4 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.580136D+01
# MO Center= 1.2D-01, -3.9D-02, 6.7D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.396703 4 Cl px 83 2.373640 4 Cl px
# 41 -1.771283 2 Cl pz 38 -1.754163 2 Cl pz
# 89 -1.686794 4 Cl px 39 -1.449997 2 Cl px
# 36 -1.436122 2 Cl px 44 1.246300 2 Cl pz
# 42 1.020787 2 Cl px 92 0.883555 4 Cl px
#
# Vector 107 Occ=0.000000D+00 E= 2.589321D+01
# MO Center= 1.2D-01, -3.8D-02, 6.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.414527 4 Cl py 84 2.393481 4 Cl py
# 40 -2.127052 2 Cl py 37 -2.108469 2 Cl py
# 90 -1.713606 4 Cl py 43 1.508638 2 Cl py
# 41 1.180728 2 Cl pz 38 1.170467 2 Cl pz
# 93 0.925929 4 Cl py 44 -0.839030 2 Cl pz
#
# Vector 108 Occ=0.000000D+00 E= 2.598434D+01
# MO Center= 1.2D-01, -4.0D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.309677 4 Cl px 83 2.291506 4 Cl px
# 41 1.928306 2 Cl pz 38 1.913062 2 Cl pz
# 89 -1.650653 4 Cl px 39 1.456504 2 Cl px
# 36 1.445123 2 Cl px 44 -1.376472 2 Cl pz
# 42 -1.042755 2 Cl px 92 0.906385 4 Cl px
#
# Vector 109 Occ=0.000000D+00 E= 2.669221D+01
# MO Center= 1.0D-01, -3.9D-02, 5.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.475425 4 Cl pz 88 2.477343 4 Cl pz
# 36 -1.990051 2 Cl px 39 -1.991543 2 Cl px
# 91 -1.893321 4 Cl pz 42 1.522026 2 Cl px
# 94 1.339096 4 Cl pz 38 1.220443 2 Cl pz
# 41 1.221380 2 Cl pz 45 -1.071936 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.728595D+01
# MO Center= 1.1D-01, -3.6D-02, 6.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.519778 4 Cl pz 88 2.509641 4 Cl pz
# 91 -1.985831 4 Cl pz 36 1.897970 2 Cl px
# 39 1.890253 2 Cl px 38 -1.551497 2 Cl pz
# 41 -1.545424 2 Cl pz 42 -1.497574 2 Cl px
# 94 1.499233 4 Cl pz 44 1.219642 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.410888D+01
# MO Center= -6.9D-01, 1.1D-01, -3.4D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.797391 1 C s 6 5.355132 1 C s
# 2 -4.400272 1 C s 29 -2.814127 1 C dzz
# 24 -2.772097 1 C dxx 18 -2.663122 1 C dxx
# 23 -2.666964 1 C dzz 27 -2.674677 1 C dyy
# 21 -2.648163 1 C dyy 1 2.512004 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210532D+02
# MO Center= 1.2D-01, -3.9D-02, 6.4D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.399569 2 Cl s 78 1.398733 4 Cl s
# 32 -1.248039 2 Cl s 79 -1.247296 4 Cl s
# 30 -1.100028 2 Cl s 77 -1.099371 4 Cl s
# 34 0.777406 2 Cl s 81 0.776879 4 Cl s
# 35 0.768329 2 Cl s 82 0.768184 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210829D+02
# MO Center= 1.2D-01, -3.9D-02, 6.5D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.398970 2 Cl s 78 -1.399807 4 Cl s
# 32 -1.248611 2 Cl s 79 1.249360 4 Cl s
# 30 -1.099420 2 Cl s 77 1.100078 4 Cl s
# 35 0.802623 2 Cl s 82 -0.803334 4 Cl s
# 34 0.773176 2 Cl s 81 -0.773606 4 Cl s
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 6 7 10 11 8
# overlap 1.000 1.000 1.000 1.000 1.000 0.993 0.993 0.883 0.884 0.889
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 9 12 13 14 15 16 17 18 19 20
# overlap 0.890 0.999 1.000 0.997 0.996 0.999 0.973 0.973 0.997 0.973
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 30
# overlap 0.970 0.984 0.985 0.994 0.996 0.994 0.985 0.982 0.962 0.972
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 39 40
# overlap 0.953 0.986 0.997 0.997 0.997 0.996 1.000 0.999 0.955 0.954
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 46 45 47 48 50 49
# overlap 0.996 0.982 0.997 0.988 0.904 0.909 0.985 0.986 0.687 0.726
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 51 52 53 54 55 56 57 58 59 60
# overlap 0.981 0.981 0.995 0.958 0.994 0.996 1.000 0.998 0.997 0.995
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 0.994 0.999 0.998 0.999 0.998 0.999 0.999 0.997 0.997 1.000
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 1.000 1.000 0.998 0.998 1.000 0.999 0.999 0.999 0.999 1.000
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 87 86 88 89 90
# overlap 0.999 1.000 0.999 0.998 1.000 0.866 0.994 0.871 0.996 0.994
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 91 92 93 94 96 95 97 98 99 100
# overlap 0.997 0.981 0.994 0.970 0.983 0.996 0.999 1.000 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 105 106 107 108 109 110
# overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
#
#
# alpha 111 112 113
# beta 111 112 113
# overlap 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.01294915 y = -0.01203279 z = -0.00574414
#
# moments of inertia (a.u.)
# ------------------
# 462.667942961769 55.080888754492 182.344506021953
# 55.080888754492 553.430686044510 -96.681780421336
# 182.344506021953 -96.681780421336 146.971139552413
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
#
# 1 1 0 0 -0.182125 1.388663 0.325387 -1.896175
# 1 0 1 0 0.281515 -0.000598 -0.170082 0.452195
# 1 0 0 1 -0.149456 0.695736 0.243951 -1.089143
#
# 2 2 0 0 -22.988253 -43.638963 -40.068917 60.719627
# 2 1 1 0 -0.856110 13.732103 14.292454 -28.880667
# 2 1 0 1 0.341555 43.586911 43.545103 -86.790459
# 2 0 2 0 -23.258999 -20.038210 -18.501328 15.280538
# 2 0 1 1 -0.402044 -23.372876 -22.676354 45.647187
# 2 0 0 2 -23.037378 -119.336345 -116.142399 212.441366
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 4
# No. of electrons : 41
# Alpha electrons : 21
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 113
# number of shells: 47
# 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 10.0 434
# Cl 1.00 88 12.0 590
# H 0.35 45 11.0 434
# Grid pruning is: on
# Number of quadrature shells: 270
# 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=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = open shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.250676 0.195223 -0.625878 0.001923 -0.018510 0.005509
# 2 Cl 1.373318 -0.660479 -2.347976 -0.001784 0.004259 0.001520
# 3 H -2.286269 1.774238 -1.477258 -0.000698 0.011209 -0.002815
# 4 Cl -0.908956 0.513809 2.591705 0.000559 0.003043 -0.004214
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.02 | 11.64 |
# ----------------------------------------
# | WALL | 0.02 | 11.64 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 2 -959.11207792 -1.3D-03 0.01005 0.00336 0.02907 0.05837 161.3 5 -959.11356054 -8.7D-06 0.00036 0.00011 0.00494 0.00965 302.3
# 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 1.71642 0.00001
# 2 Stretch 1 3 1.07773 0.00036
# 3 Stretch 1 4 1.71605 -0.00011
# 4 Bend 2 1 3 116.84747 0.00002
# 5 Bend 2 1 4 119.08972 -0.00005
# 6 Bend 3 1 4 116.87652 0.00003
# 7 Torsion 2 1 3 4 -150.16237 0.00002
# 8 Torsion 2 1 4 3 149.46977 0.00000
# 9 Torsion 3 1 2 4 149.47844 0.00001
# 10 Torsion 2 4 1 3 -149.46977 -0.00000
# 11 Torsion 3 2 1 4 -149.47844 -0.00001
# 12 Torsion 2 3 1 4 150.16237 -0.00002
#
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 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
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 4
# No. of electrons : 41
# Alpha electrons : 21
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 113
# number of shells: 47
# 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 10.0 434
# Cl 1.00 88 12.0 590
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 270
# 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=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 302.4
# Time prior to 1st pass: 302.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255034
# Stack Space remaining (MW): 62.26 62258100
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -959.1135608370 -1.08D+03 5.37D-06 1.72D-07 305.9
# 4.40D-06 1.76D-07
# d= 0,ls=0.0,diis 2 -959.1135609366 -9.96D-08 2.72D-06 6.13D-08 309.5
# 2.26D-06 5.82D-08
#
#
# Total DFT energy = -959.113560936574
# One electron energy = -1570.715696935912
# Coulomb energy = 548.844255263999
# Exchange-Corr. energy = -62.251069987272
# Nuclear repulsion energy = 125.008950722611
#
# Numeric. integr. density = 40.999999838625
#
# Total iterative time = 7.1s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015857D+02
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653933 4 Cl s 77 0.411632 4 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015857D+02
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653933 2 Cl s 30 0.411632 2 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.029895D+01
# MO Center= -6.1D-01, 1.8D-01, -3.3D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565010 1 C s 2 0.453612 1 C s
# 10 0.058133 1 C s 6 0.029306 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.499139D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 8.1D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.611718 4 Cl s 79 0.500399 4 Cl s
# 78 -0.327007 4 Cl s 77 -0.121671 4 Cl s
# 33 -0.025639 2 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.499112D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 8.1D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.611715 2 Cl s 32 0.500400 2 Cl s
# 31 -0.327007 2 Cl s 30 -0.121671 2 Cl s
# 80 0.025570 4 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.263255D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.9D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.224100 4 Cl pz 88 0.331004 4 Cl pz
# 84 0.109571 4 Cl py 83 0.103897 4 Cl px
# 91 0.052614 4 Cl pz 87 0.029625 4 Cl py
# 86 0.028092 4 Cl px
#
# Vector 7 Occ=1.000000D+00 E=-7.263230D+00
# MO Center= 7.3D-01, -3.8D-01, -1.2D+00, r^2= 5.9D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.978239 2 Cl px 38 -0.669782 2 Cl pz
# 37 -0.340092 2 Cl py 39 0.264519 2 Cl px
# 41 -0.181114 2 Cl pz 40 -0.091966 2 Cl py
# 42 0.042019 2 Cl px 44 -0.028792 2 Cl pz
#
# Vector 8 Occ=1.000000D+00 E=-7.255313D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 1.007232 4 Cl py 83 0.697043 4 Cl px
# 87 0.272276 4 Cl py 86 0.188426 4 Cl px
# 85 -0.149257 4 Cl pz 90 0.042531 4 Cl py
# 88 -0.040351 4 Cl pz 89 0.029439 4 Cl px
#
# Vector 9 Occ=1.000000D+00 E=-7.255286D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.093996 2 Cl py 36 0.528349 2 Cl px
# 40 0.295732 2 Cl py 38 0.216060 2 Cl pz
# 39 0.142821 2 Cl px 41 0.058408 2 Cl pz
# 43 0.046217 2 Cl py
#
# Vector 10 Occ=1.000000D+00 E=-7.253311D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.012941 4 Cl px 84 -0.704397 4 Cl py
# 86 0.273812 4 Cl px 87 -0.190408 4 Cl py
# 89 0.042726 4 Cl px 90 -0.029704 4 Cl py
#
# Vector 11 Occ=1.000000D+00 E=-7.253285D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.013409 2 Cl pz 36 0.534523 2 Cl px
# 37 -0.458300 2 Cl py 41 0.273939 2 Cl pz
# 39 0.144489 2 Cl px 40 -0.123885 2 Cl py
# 44 0.042742 2 Cl pz
#
# Vector 12 Occ=1.000000D+00 E=-9.288889D-01
# MO Center= -1.2D-01, 2.8D-02, -6.0D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.415004 2 Cl s 81 0.415474 4 Cl s
# 6 0.290782 1 C s 33 -0.231388 2 Cl s
# 80 -0.231651 4 Cl s 35 0.148291 2 Cl s
# 82 0.148475 4 Cl s 32 -0.127183 2 Cl s
# 79 -0.127325 4 Cl s 2 -0.102647 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.576897D-01
# MO Center= 1.0D-02, -2.8D-02, 9.2D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.508589 2 Cl s 81 -0.508179 4 Cl s
# 33 -0.282018 2 Cl s 80 0.281789 4 Cl s
# 35 0.193015 2 Cl s 82 -0.192859 4 Cl s
# 32 -0.154989 2 Cl s 79 0.154861 4 Cl s
# 9 -0.096082 1 C pz 31 0.075848 2 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.529682D-01
# MO Center= -3.8D-01, 2.1D-01, -2.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.431537 1 C s 34 -0.291603 2 Cl s
# 81 -0.291646 4 Cl s 35 -0.169950 2 Cl s
# 82 -0.169963 4 Cl s 33 0.163306 2 Cl s
# 80 0.163326 4 Cl s 68 0.140977 3 H s
# 10 0.137893 1 C s 2 -0.136420 1 C s
#
# Vector 15 Occ=1.000000D+00 E=-4.982004D-01
# MO Center= -4.0D-01, 2.2D-01, -2.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.214471 2 Cl pz 94 -0.201971 4 Cl pz
# 68 -0.194111 3 H s 7 0.174840 1 C px
# 8 -0.163823 1 C py 38 -0.139680 2 Cl pz
# 67 -0.131847 3 H s 85 0.132040 4 Cl pz
# 9 0.119848 1 C pz 3 0.118800 1 C px
#
# Vector 16 Occ=1.000000D+00 E=-4.747866D-01
# MO Center= -4.6D-03, -2.0D-02, 4.2D-04, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.310531 4 Cl pz 45 0.283193 2 Cl px
# 9 0.225119 1 C pz 85 0.205173 4 Cl pz
# 36 -0.185350 2 Cl px 91 -0.152763 4 Cl pz
# 35 0.145261 2 Cl s 82 -0.145079 4 Cl s
# 5 0.139938 1 C pz 42 0.137496 2 Cl px
#
# Vector 17 Occ=1.000000D+00 E=-4.240923D-01
# MO Center= -1.8D-01, -8.6D-03, -8.2D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.265739 2 Cl py 93 0.232106 4 Cl py
# 92 0.196983 4 Cl px 8 0.195262 1 C py
# 37 -0.165301 2 Cl py 7 0.157341 1 C px
# 84 -0.144503 4 Cl py 45 0.131049 2 Cl px
# 49 0.130293 2 Cl py 12 0.127146 1 C py
#
# Vector 18 Occ=1.000000D+00 E=-3.527747D-01
# MO Center= 1.0D-01, -6.2D-02, 6.0D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.382169 2 Cl py 93 -0.379266 4 Cl py
# 37 -0.236503 2 Cl py 49 0.233837 2 Cl py
# 84 0.234586 4 Cl py 96 -0.233035 4 Cl py
# 43 0.179474 2 Cl py 90 -0.178037 4 Cl py
# 92 -0.156422 4 Cl px 45 0.151076 2 Cl px
#
# Vector 19 Occ=1.000000D+00 E=-3.457372D-01
# MO Center= 2.6D-02, -1.9D-02, 1.7D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.299074 4 Cl px 45 0.238113 2 Cl px
# 47 0.236796 2 Cl pz 93 -0.215886 4 Cl py
# 95 0.191524 4 Cl px 83 -0.186802 4 Cl px
# 46 -0.185034 2 Cl py 50 0.158694 2 Cl pz
# 36 -0.151063 2 Cl px 38 -0.145759 2 Cl pz
#
# Vector 20 Occ=1.000000D+00 E=-3.346688D-01
# MO Center= 7.2D-02, -4.9D-02, 4.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.392192 2 Cl pz 92 -0.371797 4 Cl px
# 50 0.253629 2 Cl pz 38 -0.244502 2 Cl pz
# 95 -0.243471 4 Cl px 83 0.227411 4 Cl px
# 44 0.186554 2 Cl pz 89 -0.172522 4 Cl px
# 93 0.157439 4 Cl py 45 0.141084 2 Cl px
#
# Vector 21 Occ=1.000000D+00 E=-2.288304D-01
# MO Center= -3.4D-01, 8.0D-03, -1.6D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.326232 1 C py 8 0.308093 1 C py
# 93 -0.238849 4 Cl py 46 -0.227213 2 Cl py
# 11 0.214280 1 C px 4 0.202677 1 C py
# 96 -0.203437 4 Cl py 7 0.198802 1 C px
# 49 -0.197842 2 Cl py 45 -0.172993 2 Cl px
#
# Vector 22 Occ=0.000000D+00 E=-2.754840D-02
# MO Center= -2.9D-01, 1.8D-01, -1.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.281356 1 C s 51 -1.352522 2 Cl s
# 98 -1.351867 4 Cl s 10 1.270874 1 C s
# 70 -0.870251 3 H s 101 0.596594 4 Cl pz
# 15 0.457178 1 C px 52 0.397179 2 Cl px
# 54 -0.390971 2 Cl pz 97 0.389067 4 Cl pz
#
# Vector 23 Occ=0.000000D+00 E=-1.322694D-03
# MO Center= -8.1D-01, 9.9D-01, -6.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.757512 3 H s 51 -1.521052 2 Cl s
# 98 -1.521531 4 Cl s 15 1.303399 1 C px
# 14 1.236245 1 C s 16 -0.995958 1 C py
# 17 0.838475 1 C pz 101 0.706120 4 Cl pz
# 54 -0.596179 2 Cl pz 52 0.460144 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 1.747170D-02
# MO Center= 2.0D-01, -4.8D-02, 1.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.828051 2 Cl s 98 -2.831407 4 Cl s
# 17 2.195965 1 C pz 101 1.392389 4 Cl pz
# 52 -1.193415 2 Cl px 15 -1.013203 1 C px
# 54 0.608703 2 Cl pz 16 0.521272 1 C py
# 53 0.461300 2 Cl py 99 0.270433 4 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 3.962343D-02
# MO Center= 4.3D-02, -1.1D-01, 4.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.169606 1 C s 70 -2.181098 3 H s
# 10 -1.756701 1 C s 51 -1.387997 2 Cl s
# 98 -1.385603 4 Cl s 101 0.931787 4 Cl pz
# 52 0.831154 2 Cl px 53 -0.464971 2 Cl py
# 97 -0.447980 4 Cl pz 69 -0.440450 3 H s
#
# Vector 26 Occ=0.000000D+00 E= 5.600752D-02
# MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.763608 1 C s 51 -1.250612 2 Cl s
# 98 -1.250448 4 Cl s 15 1.126697 1 C px
# 17 0.503214 1 C pz 100 0.470878 4 Cl py
# 52 0.433160 2 Cl px 53 0.345717 2 Cl py
# 101 0.310049 4 Cl pz 70 0.291893 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 6.430929D-02
# MO Center= -8.1D-01, 3.4D-01, -4.6D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 0.998655 1 C pz 51 0.768672 2 Cl s
# 98 -0.769649 4 Cl s 54 0.653593 2 Cl pz
# 13 -0.634094 1 C pz 97 -0.533218 4 Cl pz
# 99 -0.498402 4 Cl px 15 -0.460599 1 C px
# 50 -0.457974 2 Cl pz 35 -0.442336 2 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.591974D-02
# MO Center= 6.9D-02, -8.2D-02, 5.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.445616 1 C s 51 -4.330016 2 Cl s
# 98 -4.330612 4 Cl s 15 3.012955 1 C px
# 17 1.629738 1 C pz 54 -1.321133 2 Cl pz
# 99 -1.132566 4 Cl px 16 -1.005991 1 C py
# 10 -0.908961 1 C s 101 0.560976 4 Cl pz
#
# Vector 29 Occ=0.000000D+00 E= 9.105161D-02
# MO Center= -4.6D-02, -3.8D-01, 6.7D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 1.270867 2 Cl py 100 -1.081413 4 Cl py
# 17 -0.701364 1 C pz 49 -0.536983 2 Cl py
# 51 -0.530008 2 Cl s 98 0.529123 4 Cl s
# 99 -0.523182 4 Cl px 101 0.524070 4 Cl pz
# 96 0.415753 4 Cl py 97 -0.393144 4 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 9.310336D-02
# MO Center= -3.1D-02, 2.8D-01, -8.6D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.593860 1 C pz 51 1.477014 2 Cl s
# 98 -1.473776 4 Cl s 52 0.749390 2 Cl px
# 15 -0.737172 1 C px 48 -0.740482 2 Cl px
# 97 0.701678 4 Cl pz 101 -0.703308 4 Cl pz
# 100 -0.604677 4 Cl py 13 0.541705 1 C pz
#
# Vector 31 Occ=0.000000D+00 E= 9.465542D-02
# MO Center= -1.4D-02, 3.9D-01, -9.7D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.350548 2 Cl s 98 2.356481 4 Cl s
# 14 -2.064795 1 C s 70 -1.773148 3 H s
# 15 -1.593096 1 C px 10 -1.068408 1 C s
# 100 1.032122 4 Cl py 53 0.883887 2 Cl py
# 17 -0.623637 1 C pz 50 0.621511 2 Cl pz
#
# Vector 32 Occ=0.000000D+00 E= 1.005598D-01
# MO Center= -6.7D-01, -6.2D-01, -1.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 1.487145 1 C px 16 1.284493 1 C py
# 53 -1.273007 2 Cl py 99 -0.933942 4 Cl px
# 100 -0.934694 4 Cl py 69 0.812015 3 H s
# 54 -0.728898 2 Cl pz 101 0.694891 4 Cl pz
# 10 -0.648452 1 C s 97 -0.438197 4 Cl pz
#
# Vector 33 Occ=0.000000D+00 E= 1.208528D-01
# MO Center= 5.1D-01, -2.4D-01, 2.9D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 3.041926 1 C pz 99 1.901940 4 Cl px
# 54 -1.712192 2 Cl pz 51 1.528868 2 Cl s
# 98 -1.524865 4 Cl s 15 -1.405373 1 C px
# 52 -1.080117 2 Cl px 100 -0.775197 4 Cl py
# 16 0.722767 1 C py 48 0.434770 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.276429D-01
# MO Center= -1.5D+00, 1.3D+00, -1.0D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 7.289103 3 H s 16 -3.648842 1 C py
# 51 -3.383366 2 Cl s 98 -3.383635 4 Cl s
# 15 3.320092 1 C px 17 2.399600 1 C pz
# 14 -2.253475 1 C s 10 1.767812 1 C s
# 54 -1.050512 2 Cl pz 35 1.029401 2 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.411477D-01
# MO Center= -1.1D-01, -6.4D-03, -5.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.669806 1 C s 51 -11.393689 2 Cl s
# 98 -11.394537 4 Cl s 101 4.043123 4 Cl pz
# 52 3.057364 2 Cl px 15 2.819449 1 C px
# 70 -2.250837 3 H s 54 -2.229044 2 Cl pz
# 35 2.178534 2 Cl s 82 2.178445 4 Cl s
#
# Vector 36 Occ=0.000000D+00 E= 1.699882D-01
# MO Center= -7.0D-01, 2.9D-01, -3.9D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 -4.373183 3 H s 16 4.139668 1 C py
# 70 -3.837628 3 H s 15 -2.733282 1 C px
# 10 2.467549 1 C s 98 2.376990 4 Cl s
# 51 2.361869 2 Cl s 17 -2.251578 1 C pz
# 14 1.747615 1 C s 100 -1.132262 4 Cl py
#
# Vector 37 Occ=0.000000D+00 E= 1.753160D-01
# MO Center= -4.9D-01, 1.4D-01, -2.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 13.953071 2 Cl s 98 -13.956498 4 Cl s
# 17 8.445418 1 C pz 101 4.347178 4 Cl pz
# 52 -4.013341 2 Cl px 15 -3.899867 1 C px
# 35 -3.117210 2 Cl s 82 3.117470 4 Cl s
# 16 2.006886 1 C py 53 1.587656 2 Cl py
#
# Vector 38 Occ=0.000000D+00 E= 3.378341D-01
# MO Center= 9.1D-02, -8.0D-04, 4.1D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.497487 1 C s 51 -2.159309 2 Cl s
# 98 -2.159158 4 Cl s 69 -2.148157 3 H s
# 35 1.673453 2 Cl s 82 1.674160 4 Cl s
# 10 1.530079 1 C s 101 1.388932 4 Cl pz
# 16 1.244811 1 C py 52 1.173041 2 Cl px
#
# Vector 39 Occ=0.000000D+00 E= 3.580266D-01
# MO Center= -3.2D-02, 1.2D-01, -4.4D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.040298 2 Cl s 82 -1.039941 4 Cl s
# 101 -0.730478 4 Cl pz 97 0.716813 4 Cl pz
# 54 -0.691591 2 Cl pz 112 0.644758 4 Cl dyz
# 48 -0.636244 2 Cl px 17 0.526754 1 C pz
# 62 -0.522179 2 Cl dxy 52 0.486090 2 Cl px
#
# Vector 40 Occ=0.000000D+00 E= 3.678878D-01
# MO Center= -1.1D-01, -1.1D-01, -2.8D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.392291 2 Cl s 82 -1.391624 4 Cl s
# 97 1.167835 4 Cl pz 54 -1.126953 2 Cl pz
# 101 -1.104341 4 Cl pz 17 0.964651 1 C pz
# 50 0.848413 2 Cl pz 48 -0.643802 2 Cl px
# 99 0.635596 4 Cl px 49 0.568014 2 Cl py
#
# Vector 41 Occ=0.000000D+00 E= 3.815545D-01
# MO Center= -8.2D-02, -1.7D-01, 1.9D-03, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.056139 1 C s 14 -6.212124 1 C s
# 6 -3.334585 1 C s 51 2.175702 2 Cl s
# 98 2.173874 4 Cl s 24 -1.846368 1 C dxx
# 27 -1.732423 1 C dyy 29 -1.684695 1 C dzz
# 97 1.619737 4 Cl pz 35 -1.492890 2 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.041660D-01
# MO Center= 4.0D-02, -7.1D-02, 3.4D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.256554 1 C s 14 -1.806659 1 C s
# 70 1.468399 3 H s 35 -1.441263 2 Cl s
# 82 -1.440751 4 Cl s 97 1.394827 4 Cl pz
# 48 1.124853 2 Cl px 15 1.084763 1 C px
# 16 -0.886871 1 C py 101 -0.792265 4 Cl pz
#
# Vector 43 Occ=0.000000D+00 E= 4.156640D-01
# MO Center= 5.2D-02, -3.1D-02, 3.3D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.751152 1 C pz 97 1.628817 4 Cl pz
# 48 -1.139007 2 Cl px 50 1.086352 2 Cl pz
# 98 -0.828507 4 Cl s 51 0.822690 2 Cl s
# 11 -0.808035 1 C px 63 -0.629429 2 Cl dxz
# 82 -0.518227 4 Cl s 35 0.515158 2 Cl s
#
# Vector 44 Occ=0.000000D+00 E= 4.174682D-01
# MO Center= -2.4D-01, 8.7D-02, -1.3D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.934096 1 C s 70 -3.030199 3 H s
# 10 -2.661138 1 C s 16 2.496122 1 C py
# 69 -2.430177 3 H s 15 -1.443555 1 C px
# 6 1.339015 1 C s 35 -1.284602 2 Cl s
# 82 -1.282494 4 Cl s 17 -1.260372 1 C pz
#
# Vector 45 Occ=0.000000D+00 E= 4.248511D-01
# MO Center= 9.6D-02, 1.4D-02, 3.9D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.777392 1 C s 51 -2.238470 2 Cl s
# 98 -2.235616 4 Cl s 69 -2.141717 3 H s
# 70 -1.918047 3 H s 10 1.879640 1 C s
# 49 -1.102269 2 Cl py 97 1.016258 4 Cl pz
# 16 0.939452 1 C py 96 -0.816460 4 Cl py
#
# Vector 46 Occ=0.000000D+00 E= 4.296513D-01
# MO Center= 6.2D-01, 2.3D-03, 2.9D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.431996 1 C s 51 -2.488009 2 Cl s
# 98 -2.486879 4 Cl s 10 2.297635 1 C s
# 35 1.951808 2 Cl s 82 1.949833 4 Cl s
# 95 1.432629 4 Cl px 15 1.104153 1 C px
# 54 -1.082495 2 Cl pz 48 0.981106 2 Cl px
#
# Vector 47 Occ=0.000000D+00 E= 4.344853D-01
# MO Center= 2.1D-01, -6.0D-02, 1.1D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.073888 2 Cl py 96 -1.041075 4 Cl py
# 48 -0.932777 2 Cl px 95 0.866954 4 Cl px
# 100 0.865761 4 Cl py 53 -0.832418 2 Cl py
# 13 0.808295 1 C pz 99 -0.788784 4 Cl px
# 17 -0.779762 1 C pz 35 0.770925 2 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 4.412317D-01
# MO Center= 1.9D-01, -1.1D-01, 1.1D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.347852 2 Cl px 95 -1.232544 4 Cl px
# 99 1.040720 4 Cl px 52 -0.950253 2 Cl px
# 13 -0.708870 1 C pz 65 -0.671718 2 Cl dyz
# 97 -0.658420 4 Cl pz 17 0.510009 1 C pz
# 54 -0.508395 2 Cl pz 92 0.490365 4 Cl px
#
# Vector 49 Occ=0.000000D+00 E= 4.632192D-01
# MO Center= -3.3D-01, -1.2D-01, -1.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.099311 1 C s 16 0.845893 1 C py
# 12 -0.704929 1 C py 6 -0.647430 1 C s
# 69 -0.464537 3 H s 11 -0.451522 1 C px
# 48 -0.436425 2 Cl px 68 0.430474 3 H s
# 14 0.423869 1 C s 27 -0.401960 1 C dyy
#
# Vector 50 Occ=0.000000D+00 E= 4.685577D-01
# MO Center= -3.8D-01, 9.7D-02, -2.0D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.468209 1 C s 51 -3.001782 2 Cl s
# 70 3.013135 3 H s 98 -3.004100 4 Cl s
# 15 2.076590 1 C px 69 1.807931 3 H s
# 6 -1.757939 1 C s 16 -1.690961 1 C py
# 17 1.361321 1 C pz 50 -1.175262 2 Cl pz
#
# Vector 51 Occ=0.000000D+00 E= 4.827506D-01
# MO Center= 1.2D-01, 2.3D-01, -3.6D-04, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 4.426514 2 Cl s 98 -4.427977 4 Cl s
# 17 1.891904 1 C pz 35 -1.831164 2 Cl s
# 82 1.830240 4 Cl s 13 1.472929 1 C pz
# 101 1.121621 4 Cl pz 97 0.896773 4 Cl pz
# 15 -0.873296 1 C px 48 -0.869264 2 Cl px
#
# Vector 52 Occ=0.000000D+00 E= 4.888094D-01
# MO Center= -3.0D-02, -3.4D-01, 6.5D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.204620 2 Cl s 98 -3.206622 4 Cl s
# 17 1.398312 1 C pz 35 -1.328284 2 Cl s
# 82 1.328263 4 Cl s 49 1.245481 2 Cl py
# 13 1.046598 1 C pz 52 -1.040890 2 Cl px
# 96 -0.970417 4 Cl py 101 0.780556 4 Cl pz
#
# Vector 53 Occ=0.000000D+00 E= 5.260142D-01
# MO Center= -1.3D+00, 7.9D-01, -7.7D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.554075 1 C s 14 -6.515099 1 C s
# 69 -4.356932 3 H s 51 3.027762 2 Cl s
# 98 3.028243 4 Cl s 35 -2.773055 2 Cl s
# 82 -2.771649 4 Cl s 6 -2.676017 1 C s
# 11 -1.726877 1 C px 12 1.653798 1 C py
#
# Vector 54 Occ=0.000000D+00 E= 5.304018D-01
# MO Center= -8.7D-01, 1.9D-01, -4.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.968360 1 C s 51 -1.500133 2 Cl s
# 98 -1.499104 4 Cl s 35 1.482300 2 Cl s
# 82 1.481701 4 Cl s 69 -1.313725 3 H s
# 12 1.212294 1 C py 10 0.984809 1 C s
# 11 0.773486 1 C px 52 0.762561 2 Cl px
#
# Vector 55 Occ=0.000000D+00 E= 5.951312D-01
# MO Center= -2.2D-01, 1.9D-01, -1.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.100140 1 C s 35 8.627934 2 Cl s
# 82 8.593570 4 Cl s 51 -6.455091 2 Cl s
# 10 -6.413849 1 C s 98 -6.426973 4 Cl s
# 34 -2.991572 2 Cl s 81 -2.979006 4 Cl s
# 6 2.213880 1 C s 101 2.079860 4 Cl pz
#
# Vector 56 Occ=0.000000D+00 E= 5.991919D-01
# MO Center= 6.5D-02, -5.2D-02, 4.5D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -7.953368 4 Cl s 35 7.911819 2 Cl s
# 51 -6.472842 2 Cl s 98 6.504447 4 Cl s
# 17 -3.246703 1 C pz 34 -2.880477 2 Cl s
# 81 2.894877 4 Cl s 101 -2.118574 4 Cl pz
# 61 -1.778314 2 Cl dxx 113 1.706921 4 Cl dzz
#
# Vector 57 Occ=0.000000D+00 E= 6.668475D-01
# MO Center= -3.7D-01, 2.0D-01, -2.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.002473 2 Cl s 82 -5.004322 4 Cl s
# 51 -4.345679 2 Cl s 98 4.347370 4 Cl s
# 17 -2.975657 1 C pz 13 2.336464 1 C pz
# 34 -1.584566 2 Cl s 81 1.585151 4 Cl s
# 52 1.514214 2 Cl px 15 1.373949 1 C px
#
# Vector 58 Occ=0.000000D+00 E= 7.378523D-01
# MO Center= -3.8D-01, 1.4D-01, -2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 2.302466 1 C py 68 -1.845082 3 H s
# 35 1.813288 2 Cl s 82 1.813264 4 Cl s
# 70 1.649168 3 H s 16 -1.563599 1 C py
# 10 1.395875 1 C s 51 -1.051385 2 Cl s
# 98 -1.052167 4 Cl s 112 0.900308 4 Cl dyz
#
# Vector 59 Occ=0.000000D+00 E= 7.691642D-01
# MO Center= -8.5D-02, -3.9D-02, -3.2D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.591182 1 C s 35 2.318304 2 Cl s
# 82 2.311019 4 Cl s 68 1.693200 3 H s
# 6 -1.427975 1 C s 12 -1.206142 1 C py
# 11 1.137853 1 C px 34 -1.080548 2 Cl s
# 81 -1.077955 4 Cl s 27 -0.896853 1 C dyy
#
# Vector 60 Occ=0.000000D+00 E= 8.319457D-01
# MO Center= -1.0D-01, 1.1D-02, -5.0D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.956964 2 Cl s 82 -4.956340 4 Cl s
# 34 -2.076820 2 Cl s 81 2.076887 4 Cl s
# 51 -2.017144 2 Cl s 98 2.017346 4 Cl s
# 111 1.472478 4 Cl dyy 97 1.390524 4 Cl pz
# 64 -1.370474 2 Cl dyy 108 1.363544 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.796279D-01
# MO Center= -4.4D-01, 4.7D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.077878 1 C s 35 -4.810201 2 Cl s
# 82 -4.811125 4 Cl s 11 2.774053 1 C px
# 14 -2.315447 1 C s 51 1.551422 2 Cl s
# 98 1.551514 4 Cl s 34 1.502799 2 Cl s
# 81 1.503121 4 Cl s 13 1.337887 1 C pz
#
# Vector 62 Occ=0.000000D+00 E= 9.029280D-01
# MO Center= -6.6D-01, 1.3D-01, -3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.801513 2 Cl s 82 -3.804935 4 Cl s
# 13 2.019749 1 C pz 51 -1.270598 2 Cl s
# 98 1.271596 4 Cl s 34 -1.263805 2 Cl s
# 81 1.264869 4 Cl s 48 -1.030558 2 Cl px
# 28 -1.019025 1 C dyz 64 -0.969602 2 Cl dyy
#
# Vector 63 Occ=0.000000D+00 E= 1.013624D+00
# MO Center= -5.3D-01, 2.0D-01, -3.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.724762 1 C s 35 -4.073502 2 Cl s
# 82 -4.076105 4 Cl s 14 -3.767220 1 C s
# 25 -2.046292 1 C dxy 68 -1.874110 3 H s
# 6 -1.530704 1 C s 34 1.354276 2 Cl s
# 81 1.355040 4 Cl s 24 -1.248763 1 C dxx
#
# Vector 64 Occ=0.000000D+00 E= 1.114127D+00
# MO Center= -5.0D-01, 2.3D-01, -2.9D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.537118 1 C s 35 -4.559146 2 Cl s
# 82 -4.554115 4 Cl s 14 -4.023789 1 C s
# 27 -2.734130 1 C dyy 6 -2.081711 1 C s
# 51 1.904692 2 Cl s 98 1.903227 4 Cl s
# 11 1.804718 1 C px 12 -1.318301 1 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.155111D+00
# MO Center= -5.2D-01, 3.5D-01, -3.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.059089 2 Cl s 82 -5.064837 4 Cl s
# 13 4.261564 1 C pz 11 -1.965771 1 C px
# 26 1.653271 1 C dxz 97 1.633579 4 Cl pz
# 48 -1.395399 2 Cl px 34 -1.357668 2 Cl s
# 81 1.358881 4 Cl s 51 -1.106685 2 Cl s
#
# Vector 66 Occ=0.000000D+00 E= 1.203070D+00
# MO Center= -4.0D-01, 6.2D-02, -2.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.537848 1 C s 26 -2.522387 1 C dxz
# 35 -2.329571 2 Cl s 82 -2.326929 4 Cl s
# 68 2.213410 3 H s 24 -2.134347 1 C dxx
# 6 -2.060774 1 C s 27 -2.057392 1 C dyy
# 69 -1.518618 3 H s 28 1.435226 1 C dyz
#
# Vector 67 Occ=0.000000D+00 E= 1.293555D+00
# MO Center= -7.6D-01, 3.3D-01, -4.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 1.959829 1 C dyz 26 -1.794998 1 C dxz
# 29 -1.770505 1 C dzz 25 -1.720658 1 C dxy
# 76 -1.285135 3 H pz 24 1.208484 1 C dxx
# 63 1.101179 2 Cl dxz 113 1.097264 4 Cl dzz
# 94 -0.998871 4 Cl pz 13 -0.876695 1 C pz
#
# Vector 68 Occ=0.000000D+00 E= 1.371003D+00
# MO Center= -7.1D-01, 1.8D-01, -3.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.819237 1 C s 68 4.333713 3 H s
# 6 -4.094444 1 C s 29 -3.422693 1 C dzz
# 24 -3.238764 1 C dxx 27 -3.175008 1 C dyy
# 25 2.162987 1 C dxy 69 2.074512 3 H s
# 75 -1.986602 3 H py 74 1.649870 3 H px
#
# Vector 69 Occ=0.000000D+00 E= 1.447854D+00
# MO Center= -1.1D+00, 6.5D-01, -6.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.798063 1 C s 29 -3.016076 1 C dzz
# 14 -2.875520 1 C s 69 -2.602196 3 H s
# 68 -2.501415 3 H s 24 -2.295369 1 C dxx
# 27 -1.895851 1 C dyy 11 -1.460250 1 C px
# 12 1.416737 1 C py 70 1.415819 3 H s
#
# Vector 70 Occ=0.000000D+00 E= 1.734312D+00
# MO Center= 1.4D-01, -7.9D-02, 8.3D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.659428 2 Cl s 82 -11.656954 4 Cl s
# 51 -5.278175 2 Cl s 98 5.278277 4 Cl s
# 61 -3.626767 2 Cl dxx 64 -3.614572 2 Cl dyy
# 113 3.626093 4 Cl dzz 111 3.603186 4 Cl dyy
# 66 -3.576285 2 Cl dzz 108 3.585640 4 Cl dxx
#
# Vector 71 Occ=0.000000D+00 E= 1.754290D+00
# MO Center= 1.1D-01, -6.9D-02, 6.5D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.344046 2 Cl s 82 11.349145 4 Cl s
# 14 7.278860 1 C s 10 -5.483590 1 C s
# 51 -4.571975 2 Cl s 98 -4.575084 4 Cl s
# 113 -3.668266 4 Cl dzz 61 -3.582311 2 Cl dxx
# 66 -3.563903 2 Cl dzz 64 -3.474369 2 Cl dyy
#
# Vector 72 Occ=0.000000D+00 E= 2.207849D+00
# MO Center= 3.6D-02, -4.4D-02, 2.7D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 -1.300723 2 Cl py 93 -1.260035 4 Cl py
# 43 1.219720 2 Cl py 90 1.178460 4 Cl py
# 49 0.734791 2 Cl py 96 0.724252 4 Cl py
# 92 -0.629522 4 Cl px 14 -0.594075 1 C s
# 89 0.592821 4 Cl px 45 -0.548826 2 Cl px
#
# Vector 73 Occ=0.000000D+00 E= 2.225499D+00
# MO Center= 1.4D-01, -8.1D-02, 8.1D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.417556 4 Cl px 89 1.309587 4 Cl px
# 47 1.028535 2 Cl pz 95 0.921251 4 Cl px
# 44 -0.903884 2 Cl pz 45 0.833598 2 Cl px
# 42 -0.828724 2 Cl px 46 0.671030 2 Cl py
# 48 -0.648691 2 Cl px 50 -0.594681 2 Cl pz
#
# Vector 74 Occ=0.000000D+00 E= 2.261179D+00
# MO Center= 2.3D-01, -5.1D-02, 1.2D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.398627 4 Cl py 90 -1.247837 4 Cl py
# 46 -1.079716 2 Cl py 43 1.000942 2 Cl py
# 47 0.980796 2 Cl pz 44 -0.819672 2 Cl pz
# 96 -0.819331 4 Cl py 49 0.667943 2 Cl py
# 50 -0.540233 2 Cl pz 103 -0.498439 4 Cl dxy
#
# Vector 75 Occ=0.000000D+00 E= 2.273187D+00
# MO Center= 1.1D-01, -4.7D-02, 5.9D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.182650 4 Cl px 47 1.074592 2 Cl pz
# 89 -1.070358 4 Cl px 44 -1.015892 2 Cl pz
# 14 -0.774413 1 C s 68 0.716364 3 H s
# 45 0.696438 2 Cl px 50 -0.675823 2 Cl pz
# 95 -0.677648 4 Cl px 93 -0.604018 4 Cl py
#
# Vector 76 Occ=0.000000D+00 E= 2.311279D+00
# MO Center= 9.2D-02, -8.9D-02, 6.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.187079 4 Cl pz 45 -1.025818 2 Cl px
# 91 -0.992530 4 Cl pz 42 0.866680 2 Cl px
# 46 0.646683 2 Cl py 97 -0.616804 4 Cl pz
# 57 -0.597353 2 Cl dxz 13 0.562911 1 C pz
# 43 -0.551028 2 Cl py 48 0.509336 2 Cl px
#
# Vector 77 Occ=0.000000D+00 E= 2.328658D+00
# MO Center= 8.9D-02, -4.2D-02, 5.0D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.802940 1 C s 68 1.232629 3 H s
# 103 0.850735 4 Cl dxy 45 0.819675 2 Cl px
# 94 0.697314 4 Cl pz 42 -0.678521 2 Cl px
# 56 0.648833 2 Cl dxy 91 -0.571793 4 Cl pz
# 109 -0.565655 4 Cl dxy 69 -0.562605 3 H s
#
# Vector 78 Occ=0.000000D+00 E= 2.339804D+00
# MO Center= 1.7D-01, -1.1D-01, 1.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.900205 2 Cl dyz 103 0.674994 4 Cl dxy
# 65 -0.615933 2 Cl dyz 105 -0.581756 4 Cl dyy
# 102 0.525320 4 Cl dxx 68 0.507646 3 H s
# 109 -0.453682 4 Cl dxy 111 0.422283 4 Cl dyy
# 56 0.409546 2 Cl dxy 57 0.410102 2 Cl dxz
#
# Vector 79 Occ=0.000000D+00 E= 2.341981D+00
# MO Center= 4.9D-02, -3.9D-02, 2.0D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.149361 2 Cl dyz 103 -0.929347 4 Cl dxy
# 65 -0.744500 2 Cl dyz 109 0.615320 4 Cl dxy
# 46 0.446784 2 Cl py 93 -0.441321 4 Cl py
# 105 0.427041 4 Cl dyy 102 -0.394551 4 Cl dxx
# 43 -0.387929 2 Cl py 57 0.389534 2 Cl dxz
#
# Vector 80 Occ=0.000000D+00 E= 2.358424D+00
# MO Center= 7.4D-02, -6.8D-02, 5.0D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.883525 4 Cl pz 51 0.872759 2 Cl s
# 98 -0.872446 4 Cl s 17 0.774459 1 C pz
# 47 -0.722163 2 Cl pz 103 -0.677731 4 Cl dxy
# 91 0.624278 4 Cl pz 57 -0.581215 2 Cl dxz
# 45 0.570680 2 Cl px 56 0.541868 2 Cl dxy
#
# Vector 81 Occ=0.000000D+00 E= 2.409418D+00
# MO Center= -6.3D-02, 9.7D-02, -5.3D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.422116 1 C s 35 -0.998343 2 Cl s
# 82 -0.998394 4 Cl s 68 -0.984981 3 H s
# 94 -0.926280 4 Cl pz 57 -0.891354 2 Cl dxz
# 70 0.754271 3 H s 45 -0.736459 2 Cl px
# 91 0.692355 4 Cl pz 69 0.679105 3 H s
#
# Vector 82 Occ=0.000000D+00 E= 2.444466D+00
# MO Center= 8.5D-02, -7.3D-02, 5.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.130808 4 Cl dyz 112 -1.039808 4 Cl dyz
# 56 -0.871670 2 Cl dxy 62 0.774487 2 Cl dxy
# 28 -0.733810 1 C dyz 104 0.625427 4 Cl dxz
# 110 -0.519516 4 Cl dxz 59 0.473902 2 Cl dyz
# 61 0.473748 2 Cl dxx 55 -0.469920 2 Cl dxx
#
# Vector 83 Occ=0.000000D+00 E= 2.483365D+00
# MO Center= 6.5D-02, -4.1D-02, 3.9D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.013423 4 Cl dyz 112 -0.886096 4 Cl dyz
# 104 0.875187 4 Cl dxz 110 -0.833204 4 Cl dxz
# 59 -0.818889 2 Cl dyz 65 0.707643 2 Cl dyz
# 10 -0.703072 1 C s 12 -0.594587 1 C py
# 61 -0.549090 2 Cl dxx 55 0.525198 2 Cl dxx
#
# Vector 84 Occ=0.000000D+00 E= 2.502740D+00
# MO Center= 3.0D-02, -2.4D-02, 1.8D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.811455 3 H s 35 -1.701754 2 Cl s
# 82 -1.703718 4 Cl s 10 1.633752 1 C s
# 66 0.927205 2 Cl dzz 56 -0.758763 2 Cl dxy
# 69 -0.724374 3 H s 6 -0.711945 1 C s
# 108 0.708142 4 Cl dxx 62 0.681400 2 Cl dxy
#
# Vector 85 Occ=0.000000D+00 E= 2.521588D+00
# MO Center= 1.2D-01, -4.4D-02, 6.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.015126 4 Cl dxz 110 -0.859338 4 Cl dxz
# 35 -0.748759 2 Cl s 82 0.747439 4 Cl s
# 63 0.708314 2 Cl dxz 57 -0.677983 2 Cl dxz
# 60 0.671094 2 Cl dzz 106 -0.671455 4 Cl dyz
# 112 0.640917 4 Cl dyz 64 0.575876 2 Cl dyy
#
# Vector 86 Occ=0.000000D+00 E= 2.660294D+00
# MO Center= -4.6D-01, 2.3D-01, -2.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.184981 1 C s 35 -1.312610 2 Cl s
# 82 -1.304414 4 Cl s 14 -1.274408 1 C s
# 8 -1.132694 1 C py 4 0.900446 1 C py
# 7 -0.882864 1 C px 12 0.751619 1 C py
# 3 0.741788 1 C px 11 0.599420 1 C px
#
# Vector 87 Occ=0.000000D+00 E= 2.691116D+00
# MO Center= -6.8D-02, -3.1D-02, -2.5D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.877458 2 Cl s 82 -4.878999 4 Cl s
# 13 2.376354 1 C pz 111 1.322050 4 Cl dyy
# 34 -1.261711 2 Cl s 81 1.262240 4 Cl s
# 108 1.253981 4 Cl dxx 64 -1.122186 2 Cl dyy
# 11 -1.096382 1 C px 94 1.080161 4 Cl pz
#
# Vector 88 Occ=0.000000D+00 E= 2.734572D+00
# MO Center= -5.3D-01, 2.3D-01, -3.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.247098 3 H s 35 -2.805904 2 Cl s
# 82 -2.806347 4 Cl s 10 2.008174 1 C s
# 11 1.663008 1 C px 12 -1.432517 1 C py
# 13 1.108494 1 C pz 67 -1.104835 3 H s
# 6 -1.084022 1 C s 70 -1.063432 3 H s
#
# Vector 89 Occ=0.000000D+00 E= 2.968512D+00
# MO Center= -4.7D-01, 2.3D-01, -2.7D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.065420 3 H s 10 -2.576018 1 C s
# 35 2.510526 2 Cl s 82 2.512310 4 Cl s
# 94 -1.964702 4 Cl pz 29 -1.890447 1 C dzz
# 45 -1.549247 2 Cl px 6 -1.540848 1 C s
# 14 1.492709 1 C s 25 1.099315 1 C dxy
#
# Vector 90 Occ=0.000000D+00 E= 3.170960D+00
# MO Center= -7.2D-01, 3.3D-01, -4.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.943205 3 H s 10 -2.516399 1 C s
# 25 1.673943 1 C dxy 14 1.539079 1 C s
# 35 1.444909 2 Cl s 82 1.446032 4 Cl s
# 19 -1.305199 1 C dxy 28 1.008355 1 C dyz
# 26 -0.929409 1 C dxz 7 0.796139 1 C px
#
# Vector 91 Occ=0.000000D+00 E= 3.207945D+00
# MO Center= -5.3D-01, 1.6D-01, -2.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 2.007612 1 C pz 94 1.703877 4 Cl pz
# 45 -1.340565 2 Cl px 26 1.280673 1 C dxz
# 13 1.203990 1 C pz 5 -1.132990 1 C pz
# 113 -1.126402 4 Cl dzz 29 1.031898 1 C dzz
# 63 -0.949825 2 Cl dxz 7 -0.926882 1 C px
#
# Vector 92 Occ=0.000000D+00 E= 3.247390D+00
# MO Center= -6.6D-01, 2.7D-01, -3.7D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.192240 3 H s 6 -1.268135 1 C s
# 27 -1.254389 1 C dyy 11 1.089074 1 C px
# 10 1.065145 1 C s 35 -1.021690 2 Cl s
# 82 -1.021796 4 Cl s 29 -0.904791 1 C dzz
# 20 -0.802634 1 C dxz 18 -0.751384 1 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 3.285362D+00
# MO Center= -6.3D-01, 2.2D-01, -3.4D-01, r^2= 8.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.464352 1 C dyz 28 -1.147610 1 C dyz
# 20 0.912868 1 C dxz 35 -0.914452 2 Cl s
# 82 0.914829 4 Cl s 26 -0.813121 1 C dxz
# 13 -0.602400 1 C pz 18 -0.442555 1 C dxx
# 19 -0.437026 1 C dxy 24 0.405441 1 C dxx
#
# Vector 94 Occ=0.000000D+00 E= 3.394552D+00
# MO Center= -6.4D-01, 2.3D-01, -3.5D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.475762 3 H s 7 2.066005 1 C px
# 8 -2.071926 1 C py 6 -1.857526 1 C s
# 10 1.619175 1 C s 27 -1.464875 1 C dyy
# 9 1.447261 1 C pz 26 -1.409781 1 C dxz
# 28 1.345393 1 C dyz 75 -1.321722 3 H py
#
# Vector 95 Occ=0.000000D+00 E= 3.466404D+00
# MO Center= -5.5D-01, 1.8D-01, -2.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.319770 1 C s 6 -1.683622 1 C s
# 68 1.601129 3 H s 82 -1.391819 4 Cl s
# 35 -1.379038 2 Cl s 24 -1.283097 1 C dxx
# 27 -1.197854 1 C dyy 113 1.122869 4 Cl dzz
# 20 1.008382 1 C dxz 26 -0.948963 1 C dxz
#
# Vector 96 Occ=0.000000D+00 E= 3.475577D+00
# MO Center= -5.8D-01, 1.9D-01, -3.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.723370 2 Cl s 82 -1.714685 4 Cl s
# 20 -0.971018 1 C dxz 113 0.840210 4 Cl dzz
# 34 0.834076 2 Cl s 81 -0.831726 4 Cl s
# 26 0.803269 1 C dxz 51 -0.783313 2 Cl s
# 23 -0.778650 1 C dzz 98 0.780521 4 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 3.921680D+00
# MO Center= -1.2D+00, 8.1D-01, -7.3D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.843032 3 H px 72 0.812929 3 H py
# 74 -0.706499 3 H px 75 -0.667794 3 H py
# 14 0.638953 1 C s 10 0.497549 1 C s
# 24 -0.397807 1 C dxx 26 -0.374305 1 C dxz
# 51 -0.371432 2 Cl s 98 -0.371770 4 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 3.992647D+00
# MO Center= -1.1D+00, 7.8D-01, -7.1D-01, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 -1.179478 2 Cl s 81 1.180754 4 Cl s
# 13 1.123205 1 C pz 73 1.062658 3 H pz
# 76 -1.057118 3 H pz 28 0.664891 1 C dyz
# 22 -0.536721 1 C dyz 11 -0.518415 1 C px
# 71 -0.490776 3 H px 74 0.488193 3 H px
#
# Vector 99 Occ=0.000000D+00 E= 4.465174D+00
# MO Center= 5.7D-02, -2.6D-02, 3.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.633588 2 Cl s 82 7.631198 4 Cl s
# 34 4.800899 2 Cl s 81 4.798785 4 Cl s
# 14 3.718139 1 C s 113 -3.135124 4 Cl dzz
# 61 -3.062182 2 Cl dxx 66 -3.063769 2 Cl dzz
# 108 -2.989522 4 Cl dxx 64 -2.971085 2 Cl dyy
#
# Vector 100 Occ=0.000000D+00 E= 4.539600D+00
# MO Center= 7.6D-02, -4.4D-02, 4.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.233986 2 Cl s 82 -8.236806 4 Cl s
# 34 4.623836 2 Cl s 81 -4.624986 4 Cl s
# 108 3.102967 4 Cl dxx 111 3.111238 4 Cl dyy
# 64 -3.082482 2 Cl dyy 66 -3.034273 2 Cl dzz
# 61 -2.968103 2 Cl dxx 51 -2.871482 2 Cl s
#
# Vector 101 Occ=0.000000D+00 E= 4.758339D+00
# MO Center= -9.8D-01, 6.4D-01, -6.0D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 -1.765891 2 Cl s 82 -1.768438 4 Cl s
# 10 1.717798 1 C s 69 -1.257278 3 H s
# 34 -1.126337 2 Cl s 81 -1.127453 4 Cl s
# 19 0.954716 1 C dxy 72 -0.857268 3 H py
# 71 0.743235 3 H px 22 0.727873 1 C dyz
#
# Vector 102 Occ=0.000000D+00 E= 8.633981D+00
# MO Center= -6.2D-01, 1.8D-01, -3.3D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.643754 1 C s 10 6.457539 1 C s
# 18 -3.191246 1 C dxx 21 -3.184439 1 C dyy
# 23 -3.195980 1 C dzz 24 -2.459115 1 C dxx
# 27 -2.462401 1 C dyy 29 -2.467511 1 C dzz
# 2 -1.818729 1 C s 14 -1.619728 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.427743D+01
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.476884 2 Cl s 81 3.476872 4 Cl s
# 35 3.409107 2 Cl s 82 3.409506 4 Cl s
# 32 -2.221135 2 Cl s 79 -2.221172 4 Cl s
# 55 -1.836135 2 Cl dxx 58 -1.835530 2 Cl dyy
# 60 -1.834513 2 Cl dzz 102 -1.834118 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.431003D+01
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.583375 2 Cl s 82 -3.583597 4 Cl s
# 34 3.458851 2 Cl s 81 -3.458771 4 Cl s
# 32 -2.222569 2 Cl s 79 2.222535 4 Cl s
# 55 -1.852112 2 Cl dxx 107 1.856183 4 Cl dzz
# 58 -1.846943 2 Cl dyy 60 -1.848976 2 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.577904D+01
# MO Center= 1.2D-01, -6.9D-02, 7.2D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.251763 2 Cl py 37 2.229737 2 Cl py
# 87 2.223764 4 Cl py 84 2.202004 4 Cl py
# 43 -1.582744 2 Cl py 90 -1.562974 4 Cl py
# 86 0.974453 4 Cl px 83 0.964931 4 Cl px
# 39 0.921575 2 Cl px 36 0.912554 2 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.580551D+01
# MO Center= 1.2D-01, -6.9D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.338314 4 Cl px 83 2.315956 4 Cl px
# 89 -1.646767 4 Cl px 41 -1.558302 2 Cl pz
# 38 -1.543357 2 Cl pz 39 -1.536787 2 Cl px
# 36 -1.522131 2 Cl px 44 1.097622 2 Cl pz
# 42 1.081906 2 Cl px 40 -1.066309 2 Cl py
#
# Vector 107 Occ=0.000000D+00 E= 2.588342D+01
# MO Center= 1.2D-01, -6.5D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.348608 4 Cl py 84 2.327942 4 Cl py
# 40 -1.973160 2 Cl py 37 -1.955718 2 Cl py
# 90 -1.665577 4 Cl py 41 1.431987 2 Cl pz
# 38 1.419468 2 Cl pz 43 1.397439 2 Cl py
# 44 -1.017995 2 Cl pz 93 0.897413 4 Cl py
#
# Vector 108 Occ=0.000000D+00 E= 2.599144D+01
# MO Center= 1.2D-01, -6.9D-02, 7.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.241598 4 Cl px 83 2.224135 4 Cl px
# 41 1.935212 2 Cl pz 38 1.919979 2 Cl pz
# 89 -1.603223 4 Cl px 39 1.396243 2 Cl px
# 36 1.385551 2 Cl px 44 -1.380961 2 Cl pz
# 42 -1.002385 2 Cl px 87 -0.974866 4 Cl py
#
# Vector 109 Occ=0.000000D+00 E= 2.666683D+01
# MO Center= 1.0D-01, -6.3D-02, 6.0D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.480092 4 Cl pz 88 2.482612 4 Cl pz
# 36 -1.931196 2 Cl px 39 -1.933131 2 Cl px
# 91 -1.892548 4 Cl pz 42 1.473422 2 Cl px
# 94 1.322266 4 Cl pz 38 1.235841 2 Cl pz
# 41 1.237070 2 Cl pz 45 -1.024426 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.735292D+01
# MO Center= 1.1D-01, -6.3D-02, 6.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.535856 4 Cl pz 88 2.524359 4 Cl pz
# 91 -2.005057 4 Cl pz 36 1.852206 2 Cl px
# 39 1.843706 2 Cl px 38 -1.554590 2 Cl pz
# 41 -1.547725 2 Cl pz 94 1.532750 4 Cl pz
# 42 -1.466496 2 Cl px 44 1.225973 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.412537D+01
# MO Center= -6.4D-01, 1.9D-01, -3.4D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.761168 1 C s 6 5.395727 1 C s
# 2 -4.402159 1 C s 29 -2.803546 1 C dzz
# 24 -2.730501 1 C dxx 27 -2.686892 1 C dyy
# 18 -2.660139 1 C dxx 23 -2.666695 1 C dzz
# 21 -2.652624 1 C dyy 1 2.512511 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210560D+02
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.399162 2 Cl s 78 1.399210 4 Cl s
# 32 -1.247824 2 Cl s 79 -1.247867 4 Cl s
# 30 -1.099689 2 Cl s 77 -1.099726 4 Cl s
# 34 0.778698 2 Cl s 81 0.778708 4 Cl s
# 35 0.772563 2 Cl s 82 0.772665 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210811D+02
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.399411 2 Cl s 78 -1.399364 4 Cl s
# 32 -1.249005 2 Cl s 79 1.248963 4 Cl s
# 30 -1.099768 2 Cl s 77 1.099731 4 Cl s
# 35 0.803778 2 Cl s 82 -0.803811 4 Cl s
# 34 0.773094 2 Cl s 81 -0.773061 4 Cl s
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015849D+02
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653932 4 Cl s 77 0.411634 4 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015849D+02
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653932 2 Cl s 30 0.411634 2 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.028477D+01
# MO Center= -6.1D-01, 1.8D-01, -3.3D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565444 1 C s 2 0.454201 1 C s
# 10 0.051825 1 C s 6 0.027846 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.498351D+00
# MO Center= -4.8D-01, 2.4D-01, 1.4D+00, r^2= 9.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.611344 4 Cl s 79 0.499915 4 Cl s
# 78 -0.326738 4 Cl s 77 -0.121571 4 Cl s
# 33 -0.035362 2 Cl s 32 -0.028886 2 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.498325D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 9.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.611340 2 Cl s 32 0.499916 2 Cl s
# 31 -0.326738 2 Cl s 30 -0.121572 2 Cl s
# 80 0.035298 4 Cl s 79 0.028895 4 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.263033D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.9D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.231964 4 Cl pz 88 0.333134 4 Cl pz
# 91 0.052937 4 Cl pz 83 0.051096 4 Cl px
# 84 0.029713 4 Cl py
#
# Vector 7 Occ=1.000000D+00 E=-7.263007D+00
# MO Center= 7.3D-01, -3.8D-01, -1.2D+00, r^2= 5.9D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.935103 2 Cl px 38 -0.682838 2 Cl pz
# 37 -0.424907 2 Cl py 39 0.252862 2 Cl px
# 41 -0.184646 2 Cl pz 40 -0.114896 2 Cl py
# 42 0.040202 2 Cl px 44 -0.029337 2 Cl pz
#
# Vector 8 Occ=1.000000D+00 E=-7.252858D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.156438 4 Cl px 84 -0.428945 4 Cl py
# 86 0.312609 4 Cl px 87 -0.115951 4 Cl py
# 89 0.048792 4 Cl px 85 -0.037631 4 Cl pz
#
# Vector 9 Occ=1.000000D+00 E=-7.252831D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.023192 2 Cl pz 36 0.666711 2 Cl px
# 41 0.276589 2 Cl pz 39 0.180226 2 Cl px
# 37 -0.177013 2 Cl py 40 -0.047849 2 Cl py
# 44 0.043150 2 Cl pz 42 0.028144 2 Cl px
#
# Vector 10 Occ=1.000000D+00 E=-7.252476D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 1.156612 4 Cl py 83 0.427494 4 Cl px
# 87 0.312659 4 Cl py 86 0.115563 4 Cl px
# 90 0.048880 4 Cl py 85 -0.045665 4 Cl pz
#
# Vector 11 Occ=1.000000D+00 E=-7.252450D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.144810 2 Cl py 36 0.450426 2 Cl px
# 40 0.309468 2 Cl py 39 0.121763 2 Cl px
# 38 -0.095477 2 Cl pz 43 0.048369 2 Cl py
# 41 -0.025809 2 Cl pz
#
# Vector 12 Occ=1.000000D+00 E=-9.172491D-01
# MO Center= -8.7D-02, 2.2D-02, -4.5D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.426494 2 Cl s 81 0.426992 4 Cl s
# 6 0.250498 1 C s 33 -0.237410 2 Cl s
# 80 -0.237690 4 Cl s 35 0.150638 2 Cl s
# 82 0.150841 4 Cl s 32 -0.131042 2 Cl s
# 79 -0.131193 4 Cl s 2 -0.093544 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.527833D-01
# MO Center= 9.0D-03, -2.6D-02, 7.9D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.506409 2 Cl s 81 -0.505959 4 Cl s
# 33 -0.281545 2 Cl s 80 0.281294 4 Cl s
# 35 0.199244 2 Cl s 82 -0.199076 4 Cl s
# 32 -0.155111 2 Cl s 79 0.154971 4 Cl s
# 9 -0.090736 1 C pz 31 0.075842 2 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.284542D-01
# MO Center= -4.0D-01, 2.5D-01, -2.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.409117 1 C s 34 -0.270205 2 Cl s
# 81 -0.270255 4 Cl s 35 -0.168775 2 Cl s
# 82 -0.168795 4 Cl s 68 0.160330 3 H s
# 33 0.151743 2 Cl s 80 0.151767 4 Cl s
# 10 0.139230 1 C s 94 -0.138507 4 Cl pz
#
# Vector 15 Occ=1.000000D+00 E=-4.894030D-01
# MO Center= -3.8D-01, 2.1D-01, -2.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.226658 2 Cl pz 94 -0.212193 4 Cl pz
# 68 -0.209195 3 H s 7 0.174785 1 C px
# 38 -0.146300 2 Cl pz 8 -0.136762 1 C py
# 85 0.136177 4 Cl pz 67 -0.132140 3 H s
# 3 0.122284 1 C px 9 0.113379 1 C pz
#
# Vector 16 Occ=1.000000D+00 E=-4.666178D-01
# MO Center= 8.8D-03, -3.0D-02, 9.2D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.320413 4 Cl pz 45 -0.287893 2 Cl px
# 9 -0.213466 1 C pz 85 -0.207871 4 Cl pz
# 36 0.185337 2 Cl px 91 0.154000 4 Cl pz
# 35 -0.145832 2 Cl s 82 0.145651 4 Cl s
# 42 -0.136704 2 Cl px 97 0.136504 4 Cl pz
#
# Vector 17 Occ=1.000000D+00 E=-3.910574D-01
# MO Center= -4.3D-02, -2.5D-02, -1.4D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.291051 2 Cl py 93 0.264573 4 Cl py
# 92 0.228332 4 Cl px 37 -0.178963 2 Cl py
# 45 0.176243 2 Cl px 84 -0.163277 4 Cl py
# 49 0.159786 2 Cl py 96 0.147372 4 Cl py
# 83 -0.142505 4 Cl px 43 0.132364 2 Cl py
#
# Vector 18 Occ=1.000000D+00 E=-3.433677D-01
# MO Center= 1.1D-02, -1.2D-02, 9.7D-03, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.284810 4 Cl px 45 0.229559 2 Cl px
# 93 -0.230565 4 Cl py 47 0.229377 2 Cl pz
# 46 -0.201160 2 Cl py 95 0.182578 4 Cl px
# 83 -0.177745 4 Cl px 50 0.154375 2 Cl pz
# 96 -0.147738 4 Cl py 36 -0.144688 2 Cl px
#
# Vector 19 Occ=1.000000D+00 E=-3.396802D-01
# MO Center= 9.9D-02, -4.7D-02, 5.3D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -0.399971 4 Cl py 46 0.378106 2 Cl py
# 96 -0.253592 4 Cl py 84 0.247480 4 Cl py
# 49 0.239614 2 Cl py 37 -0.233593 2 Cl py
# 90 -0.187342 4 Cl py 43 0.176757 2 Cl py
# 45 0.122066 2 Cl px 47 -0.093962 2 Cl pz
#
# Vector 20 Occ=1.000000D+00 E=-3.326498D-01
# MO Center= 6.9D-02, -5.7D-02, 4.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -0.394993 4 Cl px 47 0.381402 2 Cl pz
# 95 -0.259418 4 Cl px 50 0.247704 2 Cl pz
# 83 0.241693 4 Cl px 38 -0.237489 2 Cl pz
# 89 -0.183145 4 Cl px 44 0.181146 2 Cl pz
# 45 0.167676 2 Cl px 48 0.114083 2 Cl px
#
# Vector 21 Occ=0.000000D+00 E=-9.779036D-02
# MO Center= -4.9D-01, 1.8D-02, -2.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.388564 1 C py 8 0.279387 1 C py
# 16 0.260018 1 C py 11 0.258237 1 C px
# 4 0.193399 1 C py 10 -0.189661 1 C s
# 96 -0.186120 4 Cl py 7 0.183276 1 C px
# 93 -0.183981 4 Cl py 49 -0.181730 2 Cl py
#
# Vector 22 Occ=0.000000D+00 E=-1.568357D-02
# MO Center= -5.5D-01, 3.7D-01, -3.4D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.559073 1 C s 70 -1.420770 3 H s
# 51 -1.278532 2 Cl s 98 -1.277675 4 Cl s
# 10 1.269608 1 C s 101 0.593333 4 Cl pz
# 52 0.405096 2 Cl px 97 0.368986 4 Cl pz
# 54 -0.362333 2 Cl pz 69 -0.324001 3 H s
#
# Vector 23 Occ=0.000000D+00 E= 9.084322D-04
# MO Center= -5.3D-01, 8.1D-01, -4.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.576294 3 H s 14 1.845332 1 C s
# 51 -1.749974 2 Cl s 98 -1.750394 4 Cl s
# 15 1.397785 1 C px 16 -0.963266 1 C py
# 17 0.874223 1 C pz 101 0.833753 4 Cl pz
# 54 -0.677088 2 Cl pz 52 0.542625 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 2.156343D-02
# MO Center= 1.7D-01, -3.0D-02, 8.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.961670 2 Cl s 98 -2.964887 4 Cl s
# 17 2.329609 1 C pz 101 1.469025 4 Cl pz
# 52 -1.247558 2 Cl px 15 -1.074988 1 C px
# 54 0.658789 2 Cl pz 16 0.553092 1 C py
# 53 0.484039 2 Cl py 99 0.266067 4 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 4.109526D-02
# MO Center= 4.7D-02, -1.1D-01, 4.6D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.043443 1 C s 70 -2.199948 3 H s
# 10 -1.858090 1 C s 51 -1.325512 2 Cl s
# 98 -1.323137 4 Cl s 101 0.866933 4 Cl pz
# 52 0.781912 2 Cl px 53 -0.467145 2 Cl py
# 97 -0.451839 4 Cl pz 48 -0.413829 2 Cl px
#
# Vector 26 Occ=0.000000D+00 E= 5.902026D-02
# MO Center= -2.4D-01, 1.6D-01, -1.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.693048 1 C s 51 -1.208483 2 Cl s
# 98 -1.208502 4 Cl s 15 0.986634 1 C px
# 100 0.570051 4 Cl py 17 0.466007 1 C pz
# 53 0.465668 2 Cl py 52 0.453418 2 Cl px
# 49 -0.276419 2 Cl py 70 0.271469 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 6.773870D-02
# MO Center= -7.6D-01, 3.0D-01, -4.2D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 0.878845 1 C pz 13 -0.568772 1 C pz
# 99 -0.570817 4 Cl px 51 0.558931 2 Cl s
# 98 -0.560011 4 Cl s 54 0.556491 2 Cl pz
# 97 -0.431665 4 Cl pz 50 -0.426746 2 Cl pz
# 15 -0.405197 1 C px 35 -0.372820 2 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.698206D-02
# MO Center= 3.1D-02, -9.4D-02, 3.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.962126 1 C s 51 -3.977276 2 Cl s
# 98 -3.977570 4 Cl s 15 2.847270 1 C px
# 17 1.573248 1 C pz 54 -1.394319 2 Cl pz
# 99 -1.166820 4 Cl px 10 -1.097899 1 C s
# 16 -1.091081 1 C py 100 0.590890 4 Cl py
#
# Vector 29 Occ=0.000000D+00 E= 9.180757D-02
# MO Center= 1.7D-02, -2.9D-01, 7.5D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 1.297910 2 Cl py 100 -1.175362 4 Cl py
# 99 -0.588667 4 Cl px 49 -0.515065 2 Cl py
# 96 0.438549 4 Cl py 17 -0.389302 1 C pz
# 52 0.350302 2 Cl px 101 0.335006 4 Cl pz
# 51 -0.270492 2 Cl s 98 0.270191 4 Cl s
#
# Vector 30 Occ=0.000000D+00 E= 9.640110D-02
# MO Center= -1.8D-01, 2.4D-01, -1.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.977362 1 C pz 51 1.879156 2 Cl s
# 98 -1.869276 4 Cl s 15 -0.916784 1 C px
# 97 0.819463 4 Cl pz 48 -0.773394 2 Cl px
# 101 -0.714112 4 Cl pz 54 -0.670733 2 Cl pz
# 13 0.648290 1 C pz 52 0.512438 2 Cl px
#
# Vector 31 Occ=0.000000D+00 E= 9.811325D-02
# MO Center= -8.1D-02, 3.7D-01, -1.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.472459 1 C s 51 -3.344340 2 Cl s
# 98 -3.354723 4 Cl s 70 2.129994 3 H s
# 15 2.119156 1 C px 10 1.164160 1 C s
# 17 1.003882 1 C pz 100 -0.769888 4 Cl py
# 53 -0.704651 2 Cl py 50 -0.660917 2 Cl pz
#
# Vector 32 Occ=0.000000D+00 E= 1.078636D-01
# MO Center= -8.2D-01, -5.5D-01, -2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 1.890230 1 C px 53 -1.339244 2 Cl py
# 16 1.199462 1 C py 100 -0.978861 4 Cl py
# 99 -0.903825 4 Cl px 70 0.882998 3 H s
# 51 -0.868160 2 Cl s 98 -0.867109 4 Cl s
# 69 0.829325 3 H s 101 0.778768 4 Cl pz
#
# Vector 33 Occ=0.000000D+00 E= 1.221567D-01
# MO Center= 5.7D-01, -2.5D-01, 3.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.830222 1 C pz 99 1.863737 4 Cl px
# 54 -1.681166 2 Cl pz 15 -1.307971 1 C px
# 51 1.250488 2 Cl s 98 -1.245652 4 Cl s
# 52 -1.050537 2 Cl px 100 -0.747840 4 Cl py
# 16 0.672911 1 C py 48 0.498371 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.307289D-01
# MO Center= -1.4D+00, 1.2D+00, -9.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 7.198205 3 H s 16 -3.786972 1 C py
# 51 -3.269791 2 Cl s 98 -3.269691 4 Cl s
# 15 3.198467 1 C px 14 -2.374541 1 C s
# 17 2.376282 1 C pz 10 1.709828 1 C s
# 54 -1.059750 2 Cl pz 35 1.024742 2 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.431493D-01
# MO Center= -1.3D-01, -2.4D-02, -5.6D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.746406 1 C s 51 -11.279986 2 Cl s
# 98 -11.279962 4 Cl s 101 4.022863 4 Cl pz
# 52 3.053674 2 Cl px 15 2.680345 1 C px
# 70 -2.438399 3 H s 54 -2.210185 2 Cl pz
# 35 2.188666 2 Cl s 82 2.188512 4 Cl s
#
# Vector 36 Occ=0.000000D+00 E= 1.757639D-01
# MO Center= -7.1D-01, 3.4D-01, -4.1D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 -4.449898 3 H s 16 4.100909 1 C py
# 70 -3.673530 3 H s 15 -2.645323 1 C px
# 10 2.618150 1 C s 98 2.549902 4 Cl s
# 51 2.356397 2 Cl s 17 -2.270352 1 C pz
# 14 1.414533 1 C s 100 -1.139653 4 Cl py
#
# Vector 37 Occ=0.000000D+00 E= 1.761049D-01
# MO Center= -4.8D-01, 1.4D-01, -2.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 13.958336 2 Cl s 98 -13.930713 4 Cl s
# 17 8.434846 1 C pz 101 4.352067 4 Cl pz
# 52 -4.028112 2 Cl px 15 -3.918499 1 C px
# 35 -3.151459 2 Cl s 82 3.144937 4 Cl s
# 16 2.034001 1 C py 53 1.586670 2 Cl py
#
# Vector 38 Occ=0.000000D+00 E= 3.403942D-01
# MO Center= 5.5D-02, 3.8D-03, 2.3D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.768251 1 C s 69 -2.422213 3 H s
# 51 -2.141640 2 Cl s 98 -2.141455 4 Cl s
# 10 1.770359 1 C s 35 1.679663 2 Cl s
# 82 1.680447 4 Cl s 16 1.464028 1 C py
# 101 1.394148 4 Cl pz 52 1.174848 2 Cl px
#
# Vector 39 Occ=0.000000D+00 E= 3.626515D-01
# MO Center= -6.1D-02, 1.4D-01, -6.3D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.554105 2 Cl s 82 -1.553550 4 Cl s
# 97 1.139415 4 Cl pz 101 -1.136390 4 Cl pz
# 54 -1.097355 2 Cl pz 48 -0.862704 2 Cl px
# 17 0.833785 1 C pz 50 0.784774 2 Cl pz
# 52 0.629937 2 Cl px 51 -0.535682 2 Cl s
#
# Vector 40 Occ=0.000000D+00 E= 3.753135D-01
# MO Center= -5.0D-02, -1.3D-01, 6.7D-03, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.822940 2 Cl s 82 -0.822359 4 Cl s
# 54 -0.748482 2 Cl pz 97 0.733652 4 Cl pz
# 17 0.700516 1 C pz 101 -0.688455 4 Cl pz
# 49 0.582903 2 Cl py 50 0.568057 2 Cl pz
# 99 0.548860 4 Cl px 53 -0.466820 2 Cl py
#
# Vector 41 Occ=0.000000D+00 E= 3.859802D-01
# MO Center= -1.9D-02, -1.5D-01, 2.7D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.082967 1 C s 14 -6.214262 1 C s
# 6 -3.312946 1 C s 51 2.047800 2 Cl s
# 98 2.045863 4 Cl s 24 -1.814468 1 C dxx
# 97 1.762601 4 Cl pz 27 -1.748069 1 C dyy
# 29 -1.653622 1 C dzz 35 -1.574442 2 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.110352D-01
# MO Center= 6.3D-03, -4.4D-02, 1.2D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 -1.292185 2 Cl s 82 -1.291603 4 Cl s
# 14 -1.279699 1 C s 10 1.272342 1 C s
# 70 1.264470 3 H s 97 1.164010 4 Cl pz
# 15 1.112989 1 C px 48 0.984347 2 Cl px
# 16 -0.765583 1 C py 52 -0.720550 2 Cl px
#
# Vector 43 Occ=0.000000D+00 E= 4.196373D-01
# MO Center= 2.1D-02, -1.9D-02, 1.5D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.720937 1 C pz 97 1.620121 4 Cl pz
# 50 1.148011 2 Cl pz 48 -1.084318 2 Cl px
# 98 -1.051774 4 Cl s 51 1.045576 2 Cl s
# 11 -0.794239 1 C px 63 -0.625425 2 Cl dxz
# 109 -0.477182 4 Cl dxy 49 0.449590 2 Cl py
#
# Vector 44 Occ=0.000000D+00 E= 4.224186D-01
# MO Center= -2.9D-02, -1.9D-01, 3.2D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.011268 1 C s 70 2.210724 3 H s
# 16 -2.010206 1 C py 69 1.588043 3 H s
# 51 -1.558977 2 Cl s 98 -1.559723 4 Cl s
# 35 1.528491 2 Cl s 82 1.527477 4 Cl s
# 15 1.423530 1 C px 6 -1.341482 1 C s
#
# Vector 45 Occ=0.000000D+00 E= 4.318916D-01
# MO Center= 3.5D-01, 2.3D-01, 1.0D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.792804 2 Cl s 82 1.790794 4 Cl s
# 70 1.461247 3 H s 10 1.325082 1 C s
# 69 1.171031 3 H s 95 1.134571 4 Cl px
# 15 1.002928 1 C px 49 0.986597 2 Cl py
# 51 -0.979188 2 Cl s 98 -0.979546 4 Cl s
#
# Vector 46 Occ=0.000000D+00 E= 4.321977D-01
# MO Center= 1.9D-01, -1.9D-02, 9.1D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.136590 1 C s 51 -2.807775 2 Cl s
# 98 -2.804450 4 Cl s 69 -2.264374 3 H s
# 70 -2.211484 3 H s 10 1.492415 1 C s
# 48 1.241216 2 Cl px 16 1.227215 1 C py
# 97 0.951966 4 Cl pz 95 0.888911 4 Cl px
#
# Vector 47 Occ=0.000000D+00 E= 4.363147D-01
# MO Center= 2.8D-01, -1.1D-01, 1.5D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.198732 2 Cl px 95 -1.070322 4 Cl px
# 49 -1.053287 2 Cl py 96 0.988693 4 Cl py
# 13 -0.980138 1 C pz 99 0.960301 4 Cl px
# 97 -0.903427 4 Cl pz 52 -0.891400 2 Cl px
# 17 0.859839 1 C pz 35 -0.853956 2 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 4.444730D-01
# MO Center= 1.3D-01, -8.6D-02, 7.9D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.151602 2 Cl px 95 -1.031343 4 Cl px
# 99 0.853032 4 Cl px 52 -0.807119 2 Cl px
# 65 -0.741547 2 Cl dyz 97 -0.526128 4 Cl pz
# 13 -0.520660 1 C pz 109 0.487659 4 Cl dxy
# 96 -0.478289 4 Cl py 92 0.420543 4 Cl px
#
# Vector 49 Occ=0.000000D+00 E= 4.732171D-01
# MO Center= -3.7D-01, 1.3D-01, -2.0D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.539510 1 C s 51 -3.476231 2 Cl s
# 98 -3.478753 4 Cl s 70 3.009950 3 H s
# 15 2.161005 1 C px 16 -1.798648 1 C py
# 6 -1.765919 1 C s 69 1.728098 3 H s
# 35 1.543688 2 Cl s 82 1.542776 4 Cl s
#
# Vector 50 Occ=0.000000D+00 E= 4.866552D-01
# MO Center= 6.4D-02, 1.7D-01, -1.2D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 5.015448 2 Cl s 98 -5.017035 4 Cl s
# 17 2.144553 1 C pz 35 -2.150780 2 Cl s
# 82 2.149636 4 Cl s 13 1.633259 1 C pz
# 101 1.269809 4 Cl pz 97 0.995008 4 Cl pz
# 15 -0.989940 1 C px 52 -0.992454 2 Cl px
#
# Vector 51 Occ=0.000000D+00 E= 4.884558D-01
# MO Center= -2.4D-01, -8.3D-02, -9.2D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.823872 1 C s 10 0.859722 1 C s
# 16 0.778202 1 C py 35 0.709919 2 Cl s
# 82 0.708503 4 Cl s 70 -0.664141 3 H s
# 69 -0.609845 3 H s 68 0.571035 3 H s
# 51 -0.565530 2 Cl s 98 -0.562209 4 Cl s
#
# Vector 52 Occ=0.000000D+00 E= 4.943121D-01
# MO Center= 3.4D-02, -2.7D-01, 7.9D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.225183 2 Cl s 98 -2.226704 4 Cl s
# 49 1.263639 2 Cl py 96 -1.091669 4 Cl py
# 17 0.986845 1 C pz 35 -0.982058 2 Cl s
# 82 0.982399 4 Cl s 52 -0.865420 2 Cl px
# 100 0.713774 4 Cl py 13 0.668618 1 C pz
#
# Vector 53 Occ=0.000000D+00 E= 5.346830D-01
# MO Center= -1.3D+00, 8.8D-01, -8.0D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.809231 1 C s 14 -5.845327 1 C s
# 69 -4.489230 3 H s 6 -2.745592 1 C s
# 51 2.648293 2 Cl s 98 2.648785 4 Cl s
# 35 -2.470813 2 Cl s 82 -2.469388 4 Cl s
# 12 1.755222 1 C py 29 -1.657823 1 C dzz
#
# Vector 54 Occ=0.000000D+00 E= 5.624816D-01
# MO Center= -9.9D-01, -1.4D-02, -4.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.183843 1 C s 35 2.348945 2 Cl s
# 82 2.347905 4 Cl s 51 -2.017959 2 Cl s
# 98 -2.016806 4 Cl s 10 -1.664386 1 C s
# 12 1.260640 1 C py 34 -0.869956 2 Cl s
# 81 -0.869608 4 Cl s 52 0.856962 2 Cl px
#
# Vector 55 Occ=0.000000D+00 E= 6.028160D-01
# MO Center= 7.6D-02, -5.9D-02, 3.6D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.974679 2 Cl s 82 -7.836762 4 Cl s
# 51 -6.417069 2 Cl s 98 6.316163 4 Cl s
# 17 -3.164415 1 C pz 34 -2.904323 2 Cl s
# 81 2.856945 4 Cl s 101 -2.074800 4 Cl pz
# 61 -1.785567 2 Cl dxx 113 1.667901 4 Cl dzz
#
# Vector 56 Occ=0.000000D+00 E= 6.039130D-01
# MO Center= -2.0D-01, 2.7D-01, -1.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.893843 1 C s 82 8.526607 4 Cl s
# 35 8.393305 2 Cl s 10 -6.863080 1 C s
# 98 -6.276629 4 Cl s 51 -6.169308 2 Cl s
# 81 -2.930872 4 Cl s 34 -2.882364 2 Cl s
# 6 2.340017 1 C s 101 2.038816 4 Cl pz
#
# Vector 57 Occ=0.000000D+00 E= 6.682399D-01
# MO Center= -3.8D-01, 2.1D-01, -2.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.130753 2 Cl s 82 -5.132558 4 Cl s
# 51 -4.427308 2 Cl s 98 4.428984 4 Cl s
# 17 -3.016830 1 C pz 13 2.355922 1 C pz
# 34 -1.629719 2 Cl s 81 1.630291 4 Cl s
# 52 1.536890 2 Cl px 15 1.392940 1 C px
#
# Vector 58 Occ=0.000000D+00 E= 7.503061D-01
# MO Center= -4.1D-01, 1.1D-01, -2.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 2.468239 1 C py 68 -2.043939 3 H s
# 35 1.861330 2 Cl s 82 1.861695 4 Cl s
# 70 1.704768 3 H s 16 -1.631947 1 C py
# 51 -1.114468 2 Cl s 98 -1.115385 4 Cl s
# 13 -1.025452 1 C pz 11 -0.949679 1 C px
#
# Vector 59 Occ=0.000000D+00 E= 7.820366D-01
# MO Center= -8.1D-02, -2.4D-02, -3.4D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.942628 1 C s 35 2.792884 2 Cl s
# 82 2.784886 4 Cl s 68 1.543605 3 H s
# 6 -1.365293 1 C s 34 -1.220344 2 Cl s
# 81 -1.217421 4 Cl s 51 -1.153917 2 Cl s
# 98 -1.150365 4 Cl s 11 1.000681 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 8.366001D-01
# MO Center= -1.2D-01, 1.5D-02, -5.7D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.783711 2 Cl s 82 -4.783851 4 Cl s
# 34 -2.017071 2 Cl s 81 2.017417 4 Cl s
# 51 -1.917748 2 Cl s 98 1.918310 4 Cl s
# 111 1.443446 4 Cl dyy 97 1.349793 4 Cl pz
# 64 -1.341180 2 Cl dyy 108 1.333314 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.860487D-01
# MO Center= -4.4D-01, 4.8D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.070603 1 C s 35 -4.815186 2 Cl s
# 82 -4.816154 4 Cl s 11 2.758399 1 C px
# 14 -2.357224 1 C s 51 1.532642 2 Cl s
# 98 1.532703 4 Cl s 34 1.502313 2 Cl s
# 81 1.502651 4 Cl s 6 -1.314090 1 C s
#
# Vector 62 Occ=0.000000D+00 E= 9.212387D-01
# MO Center= -6.9D-01, 1.3D-01, -3.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.075696 2 Cl s 82 -4.079149 4 Cl s
# 13 2.187371 1 C pz 34 -1.338995 2 Cl s
# 51 -1.337555 2 Cl s 81 1.340070 4 Cl s
# 98 1.338520 4 Cl s 48 -1.093162 2 Cl px
# 11 -1.008982 1 C px 64 -1.005281 2 Cl dyy
#
# Vector 63 Occ=0.000000D+00 E= 1.033245D+00
# MO Center= -5.4D-01, 1.9D-01, -3.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.318990 1 C s 35 -3.776207 2 Cl s
# 82 -3.779029 4 Cl s 14 -3.466601 1 C s
# 25 -2.089738 1 C dxy 68 -1.879447 3 H s
# 6 -1.468586 1 C s 34 1.259242 2 Cl s
# 81 1.260063 4 Cl s 24 -1.175718 1 C dxx
#
# Vector 64 Occ=0.000000D+00 E= 1.131546D+00
# MO Center= -5.0D-01, 2.3D-01, -2.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.076989 1 C s 35 -4.313104 2 Cl s
# 82 -4.306939 4 Cl s 14 -3.796959 1 C s
# 27 -2.635515 1 C dyy 6 -1.971595 1 C s
# 51 1.775921 2 Cl s 98 1.774217 4 Cl s
# 11 1.753686 1 C px 12 -1.265710 1 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.164952D+00
# MO Center= -5.1D-01, 3.5D-01, -3.2D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.898215 2 Cl s 82 -4.904805 4 Cl s
# 13 4.171785 1 C pz 11 -1.924032 1 C px
# 26 1.690216 1 C dxz 97 1.598667 4 Cl pz
# 48 -1.354974 2 Cl px 34 -1.310596 2 Cl s
# 81 1.312040 4 Cl s 51 -1.052191 2 Cl s
#
# Vector 66 Occ=0.000000D+00 E= 1.213141D+00
# MO Center= -4.1D-01, 6.8D-02, -2.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.623527 1 C s 26 -2.518279 1 C dxz
# 35 -2.479873 2 Cl s 82 -2.477097 4 Cl s
# 68 2.165806 3 H s 24 -2.086761 1 C dxx
# 6 -2.054739 1 C s 27 -2.064268 1 C dyy
# 69 -1.493013 3 H s 28 1.425221 1 C dyz
#
# Vector 67 Occ=0.000000D+00 E= 1.302131D+00
# MO Center= -7.5D-01, 3.2D-01, -4.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 1.979783 1 C dyz 26 -1.777713 1 C dxz
# 29 -1.766181 1 C dzz 25 -1.724927 1 C dxy
# 76 -1.276094 3 H pz 24 1.199695 1 C dxx
# 63 1.100429 2 Cl dxz 113 1.097176 4 Cl dzz
# 94 -0.995481 4 Cl pz 13 -0.878388 1 C pz
#
# Vector 68 Occ=0.000000D+00 E= 1.378508D+00
# MO Center= -7.1D-01, 2.2D-01, -3.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.487074 3 H s 10 4.312105 1 C s
# 6 -4.014492 1 C s 29 -3.230484 1 C dzz
# 24 -3.113695 1 C dxx 27 -3.075343 1 C dyy
# 25 2.217479 1 C dxy 69 2.200362 3 H s
# 75 -2.050728 3 H py 74 1.706575 3 H px
#
# Vector 69 Occ=0.000000D+00 E= 1.462512D+00
# MO Center= -1.1D+00, 6.1D-01, -6.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.096983 1 C s 29 -3.191420 1 C dzz
# 14 -2.931942 1 C s 24 -2.478373 1 C dxx
# 69 -2.466048 3 H s 68 -2.231775 3 H s
# 27 -2.094593 1 C dyy 6 -1.493599 1 C s
# 70 1.465706 3 H s 11 -1.364947 1 C px
#
# Vector 70 Occ=0.000000D+00 E= 1.736207D+00
# MO Center= 1.4D-01, -7.9D-02, 8.3D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.642985 2 Cl s 82 -11.640204 4 Cl s
# 51 -5.271721 2 Cl s 98 5.271703 4 Cl s
# 61 -3.624494 2 Cl dxx 64 -3.609751 2 Cl dyy
# 113 3.624244 4 Cl dzz 111 3.598207 4 Cl dyy
# 66 -3.573363 2 Cl dzz 108 3.582175 4 Cl dxx
#
# Vector 71 Occ=0.000000D+00 E= 1.758537D+00
# MO Center= 1.1D-01, -6.9D-02, 6.5D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.364048 2 Cl s 82 11.369409 4 Cl s
# 14 7.294743 1 C s 10 -5.621370 1 C s
# 51 -4.570152 2 Cl s 98 -4.573377 4 Cl s
# 113 -3.672855 4 Cl dzz 61 -3.583757 2 Cl dxx
# 66 -3.566336 2 Cl dzz 64 -3.474924 2 Cl dyy
#
# Vector 72 Occ=0.000000D+00 E= 2.215636D+00
# MO Center= 3.7D-02, -4.1D-02, 2.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 -1.309911 2 Cl py 93 -1.268288 4 Cl py
# 43 1.227408 2 Cl py 90 1.187128 4 Cl py
# 49 0.738901 2 Cl py 96 0.728459 4 Cl py
# 92 -0.614203 4 Cl px 89 0.580330 4 Cl px
# 14 -0.549940 1 C s 45 -0.531909 2 Cl px
#
# Vector 73 Occ=0.000000D+00 E= 2.228969D+00
# MO Center= 1.3D-01, -7.8D-02, 7.9D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.436641 4 Cl px 89 1.327348 4 Cl px
# 47 1.103903 2 Cl pz 44 -0.965608 2 Cl pz
# 95 0.933159 4 Cl px 42 -0.807192 2 Cl px
# 45 0.800739 2 Cl px 48 -0.635483 2 Cl px
# 50 -0.635222 2 Cl pz 46 0.590343 2 Cl py
#
# Vector 74 Occ=0.000000D+00 E= 2.265837D+00
# MO Center= 2.3D-01, -4.8D-02, 1.2D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.422965 4 Cl py 90 -1.270669 4 Cl py
# 46 -1.132997 2 Cl py 43 1.047116 2 Cl py
# 47 0.897134 2 Cl pz 96 -0.827395 4 Cl py
# 44 -0.747380 2 Cl pz 49 0.688936 2 Cl py
# 103 -0.504344 4 Cl dxy 50 -0.493349 2 Cl pz
#
# Vector 75 Occ=0.000000D+00 E= 2.275448D+00
# MO Center= 1.1D-01, -5.0D-02, 6.2D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.198774 4 Cl px 47 1.079996 2 Cl pz
# 89 -1.084732 4 Cl px 44 -1.020193 2 Cl pz
# 14 -0.753094 1 C s 68 0.744602 3 H s
# 45 0.713238 2 Cl px 95 -0.687037 4 Cl px
# 50 -0.680763 2 Cl pz 93 -0.597459 4 Cl py
#
# Vector 76 Occ=0.000000D+00 E= 2.313353D+00
# MO Center= 9.5D-02, -8.9D-02, 6.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.203050 4 Cl pz 45 -1.037905 2 Cl px
# 91 -1.002986 4 Cl pz 42 0.875001 2 Cl px
# 46 0.637905 2 Cl py 97 -0.627754 4 Cl pz
# 57 -0.587642 2 Cl dxz 13 0.562532 1 C pz
# 43 -0.542059 2 Cl py 48 0.516799 2 Cl px
#
# Vector 77 Occ=0.000000D+00 E= 2.332803D+00
# MO Center= 7.8D-02, -3.7D-02, 4.4D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.876002 1 C s 68 1.235714 3 H s
# 103 0.840922 4 Cl dxy 45 0.824382 2 Cl px
# 94 0.707444 4 Cl pz 42 -0.681584 2 Cl px
# 56 0.636119 2 Cl dxy 91 -0.579590 4 Cl pz
# 69 -0.574568 3 H s 51 -0.560800 2 Cl s
#
# Vector 78 Occ=0.000000D+00 E= 2.345496D+00
# MO Center= 1.7D-01, -1.1D-01, 1.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.902909 2 Cl dyz 103 0.695287 4 Cl dxy
# 65 -0.622071 2 Cl dyz 105 -0.574988 4 Cl dyy
# 68 0.523740 3 H s 102 0.521165 4 Cl dxx
# 109 -0.467992 4 Cl dxy 56 0.419777 2 Cl dxy
# 111 0.416806 4 Cl dyy 57 0.405251 2 Cl dxz
#
# Vector 79 Occ=0.000000D+00 E= 2.346776D+00
# MO Center= 4.7D-02, -4.0D-02, 1.4D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.146524 2 Cl dyz 103 -0.920005 4 Cl dxy
# 65 -0.742439 2 Cl dyz 109 0.610053 4 Cl dxy
# 93 -0.457475 4 Cl py 46 0.454407 2 Cl py
# 105 0.426610 4 Cl dyy 90 0.398307 4 Cl py
# 43 -0.395558 2 Cl py 57 0.393961 2 Cl dxz
#
# Vector 80 Occ=0.000000D+00 E= 2.361644D+00
# MO Center= 7.3D-02, -7.4D-02, 5.1D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.874795 4 Cl pz 51 0.862276 2 Cl s
# 98 -0.861903 4 Cl s 17 0.765638 1 C pz
# 47 -0.713926 2 Cl pz 103 -0.675732 4 Cl dxy
# 91 0.613199 4 Cl pz 57 -0.598267 2 Cl dxz
# 45 0.574248 2 Cl px 63 0.544653 2 Cl dxz
#
# Vector 81 Occ=0.000000D+00 E= 2.412492D+00
# MO Center= -6.5D-02, 9.4D-02, -5.4D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.508298 1 C s 35 -1.018663 2 Cl s
# 82 -1.018640 4 Cl s 68 -1.000622 3 H s
# 94 -0.910602 4 Cl pz 57 -0.894261 2 Cl dxz
# 70 0.759007 3 H s 45 -0.725704 2 Cl px
# 69 0.681153 3 H s 91 0.678549 4 Cl pz
#
# Vector 82 Occ=0.000000D+00 E= 2.448617D+00
# MO Center= 9.0D-02, -7.2D-02, 5.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.137586 4 Cl dyz 112 -1.046551 4 Cl dyz
# 56 -0.876731 2 Cl dxy 62 0.778925 2 Cl dxy
# 28 -0.738841 1 C dyz 104 0.618362 4 Cl dxz
# 110 -0.514463 4 Cl dxz 61 0.478969 2 Cl dxx
# 55 -0.466769 2 Cl dxx 59 0.468952 2 Cl dyz
#
# Vector 83 Occ=0.000000D+00 E= 2.488157D+00
# MO Center= 7.8D-02, -5.1D-02, 4.8D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.060907 4 Cl dyz 112 -0.928133 4 Cl dyz
# 104 0.831149 4 Cl dxz 59 -0.822705 2 Cl dyz
# 110 -0.792471 4 Cl dxz 65 0.716690 2 Cl dyz
# 10 -0.709149 1 C s 12 -0.568609 1 C py
# 61 -0.545360 2 Cl dxx 56 0.537523 2 Cl dxy
#
# Vector 84 Occ=0.000000D+00 E= 2.505397D+00
# MO Center= 5.9D-02, -2.8D-02, 3.2D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.807162 3 H s 35 -1.748757 2 Cl s
# 82 -1.750698 4 Cl s 10 1.715257 1 C s
# 66 0.955008 2 Cl dzz 6 -0.730915 1 C s
# 56 -0.732149 2 Cl dxy 104 0.732378 4 Cl dxz
# 108 0.728149 4 Cl dxx 110 -0.723644 4 Cl dxz
#
# Vector 85 Occ=0.000000D+00 E= 2.522629D+00
# MO Center= 1.2D-01, -4.4D-02, 6.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.018996 4 Cl dxz 110 -0.863205 4 Cl dxz
# 35 -0.725547 2 Cl s 82 0.724175 4 Cl s
# 63 0.697997 2 Cl dxz 60 0.674915 2 Cl dzz
# 57 -0.670174 2 Cl dxz 106 -0.664782 4 Cl dyz
# 112 0.636769 4 Cl dyz 64 0.573496 2 Cl dyy
#
# Vector 86 Occ=0.000000D+00 E= 2.694014D+00
# MO Center= -6.6D-02, -3.2D-02, -2.6D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.899511 2 Cl s 82 -4.894225 4 Cl s
# 13 2.374827 1 C pz 111 1.330540 4 Cl dyy
# 34 -1.260630 2 Cl s 81 1.259322 4 Cl s
# 108 1.258675 4 Cl dxx 64 -1.133535 2 Cl dyy
# 11 -1.097348 1 C px 94 1.082062 4 Cl pz
#
# Vector 87 Occ=0.000000D+00 E= 2.709895D+00
# MO Center= -5.1D-01, 2.5D-01, -2.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.050648 1 C s 14 -1.329694 1 C s
# 82 -1.231497 4 Cl s 35 -1.212989 2 Cl s
# 8 -1.013031 1 C py 68 -1.001873 3 H s
# 7 -0.944923 1 C px 4 0.879790 1 C py
# 12 0.831501 1 C py 3 0.758145 1 C px
#
# Vector 88 Occ=0.000000D+00 E= 2.740975D+00
# MO Center= -5.2D-01, 2.3D-01, -3.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.275023 3 H s 35 -2.821266 2 Cl s
# 82 -2.821988 4 Cl s 10 2.005961 1 C s
# 11 1.700883 1 C px 12 -1.427206 1 C py
# 13 1.124818 1 C pz 67 -1.109925 3 H s
# 6 -1.061033 1 C s 70 -1.066027 3 H s
#
# Vector 89 Occ=0.000000D+00 E= 2.985189D+00
# MO Center= -4.8D-01, 2.3D-01, -2.8D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.089658 3 H s 10 -2.361003 1 C s
# 35 2.346107 2 Cl s 82 2.347702 4 Cl s
# 94 -1.958307 4 Cl pz 29 -1.926578 1 C dzz
# 6 -1.612217 1 C s 45 -1.545964 2 Cl px
# 14 1.380392 1 C s 25 1.088621 1 C dxy
#
# Vector 90 Occ=0.000000D+00 E= 3.211553D+00
# MO Center= -7.2D-01, 3.3D-01, -4.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.166446 3 H s 10 -2.278464 1 C s
# 25 1.732204 1 C dxy 14 1.505741 1 C s
# 35 1.334029 2 Cl s 82 1.338402 4 Cl s
# 19 -1.214266 1 C dxy 28 1.094155 1 C dyz
# 26 -1.048829 1 C dxz 7 0.812775 1 C px
#
# Vector 91 Occ=0.000000D+00 E= 3.221823D+00
# MO Center= -5.3D-01, 1.6D-01, -2.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 2.023123 1 C pz 94 1.715369 4 Cl pz
# 45 -1.349774 2 Cl px 26 1.319481 1 C dxz
# 13 1.244041 1 C pz 5 -1.143373 1 C pz
# 113 -1.128908 4 Cl dzz 29 1.039078 1 C dzz
# 63 -0.952183 2 Cl dxz 7 -0.931143 1 C px
#
# Vector 92 Occ=0.000000D+00 E= 3.291245D+00
# MO Center= -6.7D-01, 2.8D-01, -3.8D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.895338 3 H s 27 -1.176528 1 C dyy
# 6 -1.128281 1 C s 10 1.124038 1 C s
# 11 1.065338 1 C px 35 -1.050596 2 Cl s
# 82 -1.051202 4 Cl s 29 -0.812702 1 C dzz
# 20 -0.802661 1 C dxz 18 -0.753233 1 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 3.344032D+00
# MO Center= -6.4D-01, 2.2D-01, -3.5D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.497371 1 C dyz 28 -1.177510 1 C dyz
# 20 0.867450 1 C dxz 35 -0.787368 2 Cl s
# 82 0.787489 4 Cl s 26 -0.707877 1 C dxz
# 13 -0.488058 1 C pz 19 -0.471786 1 C dxy
# 18 -0.413411 1 C dxx 62 0.386245 2 Cl dxy
#
# Vector 94 Occ=0.000000D+00 E= 3.409828D+00
# MO Center= -6.4D-01, 2.5D-01, -3.6D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.262033 3 H s 7 2.048789 1 C px
# 8 -2.033785 1 C py 6 -1.671815 1 C s
# 9 1.430272 1 C pz 10 1.429487 1 C s
# 27 -1.346033 1 C dyy 75 -1.294340 3 H py
# 26 -1.284789 1 C dxz 28 1.268730 1 C dyz
#
# Vector 95 Occ=0.000000D+00 E= 3.484853D+00
# MO Center= -5.8D-01, 1.9D-01, -3.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.760197 2 Cl s 82 -1.766864 4 Cl s
# 20 -1.003865 1 C dxz 113 0.849307 4 Cl dzz
# 34 0.829598 2 Cl s 81 -0.831491 4 Cl s
# 26 0.823260 1 C dxz 51 -0.790416 2 Cl s
# 98 0.792466 4 Cl s 23 -0.783777 1 C dzz
#
# Vector 96 Occ=0.000000D+00 E= 3.505003D+00
# MO Center= -5.5D-01, 1.5D-01, -2.9D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.837749 1 C s 6 -1.835649 1 C s
# 35 -1.654725 2 Cl s 68 1.662796 3 H s
# 82 -1.649430 4 Cl s 27 -1.381199 1 C dyy
# 24 -1.371483 1 C dxx 113 1.085898 4 Cl dzz
# 26 -0.980946 1 C dxz 20 0.961375 1 C dxz
#
# Vector 97 Occ=0.000000D+00 E= 3.933540D+00
# MO Center= -1.1D+00, 7.9D-01, -7.1D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.828862 3 H px 72 0.806437 3 H py
# 74 -0.708005 3 H px 14 0.658234 1 C s
# 75 -0.657366 3 H py 10 0.402369 1 C s
# 21 -0.396656 1 C dyy 24 -0.385801 1 C dxx
# 51 -0.382882 2 Cl s 98 -0.383229 4 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 3.993580D+00
# MO Center= -1.1D+00, 7.8D-01, -7.1D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 -1.179481 2 Cl s 81 1.180761 4 Cl s
# 13 1.122623 1 C pz 73 1.057276 3 H pz
# 76 -1.057685 3 H pz 28 0.685667 1 C dyz
# 22 -0.563379 1 C dyz 11 -0.518147 1 C px
# 71 -0.488290 3 H px 74 0.488453 3 H px
#
# Vector 99 Occ=0.000000D+00 E= 4.468807D+00
# MO Center= 5.9D-02, -2.8D-02, 3.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.624804 2 Cl s 82 7.622057 4 Cl s
# 34 4.806492 2 Cl s 81 4.804176 4 Cl s
# 14 3.709051 1 C s 113 -3.133296 4 Cl dzz
# 61 -3.060542 2 Cl dxx 66 -3.062597 2 Cl dzz
# 108 -2.988073 4 Cl dxx 64 -2.969371 2 Cl dyy
#
# Vector 100 Occ=0.000000D+00 E= 4.542644D+00
# MO Center= 7.6D-02, -4.4D-02, 4.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.225019 2 Cl s 82 -8.228164 4 Cl s
# 34 4.624608 2 Cl s 81 -4.625982 4 Cl s
# 108 3.100413 4 Cl dxx 111 3.108395 4 Cl dyy
# 64 -3.079570 2 Cl dyy 66 -3.031383 2 Cl dzz
# 61 -2.964771 2 Cl dxx 51 -2.868323 2 Cl s
#
# Vector 101 Occ=0.000000D+00 E= 4.769112D+00
# MO Center= -9.7D-01, 6.3D-01, -6.0D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.749224 1 C s 35 -1.747225 2 Cl s
# 82 -1.749700 4 Cl s 69 -1.255752 3 H s
# 34 -1.102980 2 Cl s 81 -1.104066 4 Cl s
# 19 0.973512 1 C dxy 72 -0.853725 3 H py
# 71 0.742491 3 H px 22 0.734190 1 C dyz
#
# Vector 102 Occ=0.000000D+00 E= 8.662006D+00
# MO Center= -6.2D-01, 1.8D-01, -3.3D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.645029 1 C s 10 6.451731 1 C s
# 18 -3.190781 1 C dxx 21 -3.185019 1 C dyy
# 23 -3.194667 1 C dzz 24 -2.456821 1 C dxx
# 27 -2.459550 1 C dyy 29 -2.465647 1 C dzz
# 2 -1.817742 1 C s 14 -1.618750 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.427934D+01
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.477251 2 Cl s 81 3.477110 4 Cl s
# 35 3.409319 2 Cl s 82 3.409584 4 Cl s
# 32 -2.221137 2 Cl s 79 -2.221090 4 Cl s
# 55 -1.836304 2 Cl dxx 58 -1.835769 2 Cl dyy
# 60 -1.834608 2 Cl dzz 102 -1.834224 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.431197D+01
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.583267 2 Cl s 82 -3.583616 4 Cl s
# 34 3.459152 2 Cl s 81 -3.459202 4 Cl s
# 32 -2.222490 2 Cl s 79 2.222538 4 Cl s
# 55 -1.852205 2 Cl dxx 58 -1.847107 2 Cl dyy
# 60 -1.848993 2 Cl dzz 107 1.856241 4 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.578256D+01
# MO Center= 1.2D-01, -6.9D-02, 7.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.253406 2 Cl py 37 2.231399 2 Cl py
# 87 2.225938 4 Cl py 84 2.204189 4 Cl py
# 43 -1.584002 2 Cl py 90 -1.564574 4 Cl py
# 86 0.969169 4 Cl px 83 0.959705 4 Cl px
# 39 0.917560 2 Cl px 36 0.908576 2 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.580773D+01
# MO Center= 1.2D-01, -6.9D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.350319 4 Cl px 83 2.327871 4 Cl px
# 89 -1.655294 4 Cl px 41 -1.586502 2 Cl pz
# 38 -1.571320 2 Cl pz 39 -1.533805 2 Cl px
# 36 -1.519180 2 Cl px 44 1.117718 2 Cl pz
# 42 1.079680 2 Cl px 40 -1.028279 2 Cl py
#
# Vector 107 Occ=0.000000D+00 E= 2.588545D+01
# MO Center= 1.2D-01, -6.5D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.360944 4 Cl py 84 2.340182 4 Cl py
# 40 -1.993946 2 Cl py 37 -1.976330 2 Cl py
# 90 -1.674313 4 Cl py 43 1.412152 2 Cl py
# 41 1.400873 2 Cl pz 38 1.388652 2 Cl pz
# 44 -0.996054 2 Cl pz 93 0.901954 4 Cl py
#
# Vector 108 Occ=0.000000D+00 E= 2.599217D+01
# MO Center= 1.2D-01, -6.9D-02, 7.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.243883 4 Cl px 83 2.226408 4 Cl px
# 41 1.935245 2 Cl pz 38 1.920020 2 Cl pz
# 89 -1.604853 4 Cl px 39 1.398249 2 Cl px
# 36 1.387542 2 Cl px 44 -1.381011 2 Cl pz
# 42 -1.003798 2 Cl px 87 -0.969668 4 Cl py
#
# Vector 109 Occ=0.000000D+00 E= 2.666715D+01
# MO Center= 1.0D-01, -6.3D-02, 6.0D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.480070 4 Cl pz 88 2.482583 4 Cl pz
# 36 -1.932097 2 Cl px 39 -1.934033 2 Cl px
# 91 -1.892567 4 Cl pz 42 1.474094 2 Cl px
# 94 1.322351 4 Cl pz 38 1.235636 2 Cl pz
# 41 1.236860 2 Cl pz 45 -1.024836 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.735349D+01
# MO Center= 1.1D-01, -6.3D-02, 6.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.535828 4 Cl pz 88 2.524319 4 Cl pz
# 91 -2.005087 4 Cl pz 36 1.852729 2 Cl px
# 39 1.844222 2 Cl px 38 -1.554472 2 Cl pz
# 41 -1.547599 2 Cl pz 94 1.532873 4 Cl pz
# 42 -1.466908 2 Cl px 44 1.225914 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.413981D+01
# MO Center= -6.4D-01, 1.9D-01, -3.4D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.762042 1 C s 6 5.397082 1 C s
# 2 -4.402522 1 C s 29 -2.803860 1 C dzz
# 24 -2.730769 1 C dxx 27 -2.687163 1 C dyy
# 18 -2.660623 1 C dxx 23 -2.667232 1 C dzz
# 21 -2.653046 1 C dyy 1 2.512431 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210568D+02
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.399174 2 Cl s 78 1.399199 4 Cl s
# 32 -1.247835 2 Cl s 79 -1.247858 4 Cl s
# 30 -1.099698 2 Cl s 77 -1.099717 4 Cl s
# 34 0.778709 2 Cl s 81 0.778706 4 Cl s
# 35 0.772573 2 Cl s 82 0.772661 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210818D+02
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.399400 2 Cl s 78 -1.399376 4 Cl s
# 32 -1.248995 2 Cl s 79 1.248974 4 Cl s
# 30 -1.099758 2 Cl s 77 1.099739 4 Cl s
# 35 0.803772 2 Cl s 82 -0.803818 4 Cl s
# 34 0.773092 2 Cl s 81 -0.773072 4 Cl s
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 6 7 10 11 8
# overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.965 0.965 0.968
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 9 12 13 14 15 16 17 19 18 20
# overlap 0.968 0.999 1.000 0.998 0.998 1.000 0.979 0.979 0.999 0.979
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 30
# overlap 0.973 0.984 0.986 0.996 0.997 0.994 0.988 0.991 0.976 0.967
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 39 40
# overlap 0.981 0.986 0.997 0.997 0.999 0.998 1.000 0.998 0.915 0.914
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 46 45 47 48 51 49
# overlap 0.995 0.993 0.998 0.957 0.800 0.844 0.980 0.980 0.960 0.995
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 50 52 53 54 56 55 57 58 59 60
# overlap 0.977 0.977 0.991 0.958 0.994 1.000 1.000 0.994 0.993 1.000
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 1.000 0.999 0.998 0.999 0.999 0.999 1.000 0.998 0.998 1.000
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.999 1.000 1.000 1.000
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 87 86 88 89 90
# overlap 0.999 1.000 0.998 0.997 1.000 0.996 1.000 0.999 0.997 0.993
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 91 92 93 94 96 95 97 98 99 100
# overlap 0.999 0.998 0.997 0.994 0.988 0.999 0.999 1.000 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 105 106 107 108 109 110
# overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
#
#
# alpha 111 112 113
# beta 111 112 113
# overlap 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.00755677 y = -0.03593899 z = 0.00305316
#
# moments of inertia (a.u.)
# ------------------
# 468.593747685884 58.169387131379 184.632820096629
# 58.169387131379 555.895962381043 -95.926819194806
# 184.632820096629 -95.926819194806 146.829354739822
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
#
# 1 1 0 0 -0.207738 1.220160 0.273955 -1.701853
# 1 0 1 0 0.256217 0.382696 0.382529 -0.509009
# 1 0 0 1 -0.156325 0.514323 0.075927 -0.746576
#
# 2 2 0 0 -22.864643 -43.013390 -39.832390 59.981136
# 2 1 1 0 -0.926366 14.604130 14.888447 -30.418943
# 2 1 0 1 0.377151 44.186762 44.019991 -87.829601
# 2 0 2 0 -23.284254 -20.470091 -18.882990 16.068826
# 2 0 1 1 -0.409265 -23.119270 -22.557588 45.267593
# 2 0 0 2 -22.931975 -120.337630 -117.147111 214.552766
#
# Line search:
# step= 1.00 grad=-4.5D-07 hess= 6.0D-08 energy= -959.113561 mode=accept
# new step= 1.00 predicted energy= -959.113561
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
# --------
# 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 -0.61326750 0.18324332 -0.32760679
# 2 Cl 17.0000 0.72485026 -0.37902805 -1.24368280
# 3 H 1.0000 -1.24965452 0.91572121 -0.79553176
# 4 Cl 17.0000 -0.48786922 0.24464352 1.38286525
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 125.0089507226
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -1.7018527715 -0.5090089051 -0.7465756179
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 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
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 4
# No. of electrons : 41
# Alpha electrons : 21
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 113
# number of shells: 47
# 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 10.0 434
# Cl 1.00 88 12.0 590
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 270
# 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=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 310.3
# Time prior to 1st pass: 310.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255034
# Stack Space remaining (MW): 62.26 62258100
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -959.1135609453 -1.08D+03 3.16D-06 4.92D-08 313.9
# 2.83D-06 4.38D-08
# d= 0,ls=0.0,diis 2 -959.1135608950 5.02D-08 2.01D-06 1.52D-07 317.5
# 1.81D-06 1.42D-07
#
#
# Total DFT energy = -959.113560895046
# One electron energy = -1570.715546404591
# Coulomb energy = 548.844071113676
# Exchange-Corr. energy = -62.251036326742
# Nuclear repulsion energy = 125.008950722611
#
# Numeric. integr. density = 40.999999838636
#
# Total iterative time = 7.1s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015857D+02
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653934 4 Cl s 77 0.411632 4 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015856D+02
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653934 2 Cl s 30 0.411632 2 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.029905D+01
# MO Center= -6.1D-01, 1.8D-01, -3.3D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565010 1 C s 2 0.453612 1 C s
# 10 0.058131 1 C s 6 0.029306 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.499123D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 7.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.611922 4 Cl s 79 0.500567 4 Cl s
# 78 -0.327116 4 Cl s 77 -0.121711 4 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.499089D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 7.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.611920 2 Cl s 32 0.500567 2 Cl s
# 31 -0.327116 2 Cl s 30 -0.121711 2 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.263239D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.224129 4 Cl pz 88 0.331012 4 Cl pz
# 84 0.109635 4 Cl py 83 0.103809 4 Cl px
# 91 0.052616 4 Cl pz 87 0.029643 4 Cl py
# 86 0.028068 4 Cl px
#
# Vector 7 Occ=1.000000D+00 E=-7.263205D+00
# MO Center= 7.3D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.978218 2 Cl px 38 -0.669879 2 Cl pz
# 37 -0.340060 2 Cl py 39 0.264514 2 Cl px
# 41 -0.181140 2 Cl pz 40 -0.091958 2 Cl py
# 42 0.042019 2 Cl px 44 -0.028796 2 Cl pz
#
# Vector 8 Occ=1.000000D+00 E=-7.255296D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 1.007231 4 Cl py 83 0.697048 4 Cl px
# 87 0.272276 4 Cl py 86 0.188427 4 Cl px
# 85 -0.149257 4 Cl pz 90 0.042531 4 Cl py
# 88 -0.040351 4 Cl pz 89 0.029439 4 Cl px
#
# Vector 9 Occ=1.000000D+00 E=-7.255262D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.093994 2 Cl py 36 0.528354 2 Cl px
# 40 0.295731 2 Cl py 38 0.216073 2 Cl pz
# 39 0.142822 2 Cl px 41 0.058412 2 Cl pz
# 43 0.046217 2 Cl py
#
# Vector 10 Occ=1.000000D+00 E=-7.253295D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.012948 4 Cl px 84 -0.704392 4 Cl py
# 86 0.273814 4 Cl px 87 -0.190407 4 Cl py
# 89 0.042727 4 Cl px 90 -0.029704 4 Cl py
#
# Vector 11 Occ=1.000000D+00 E=-7.253261D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.013353 2 Cl pz 36 0.534598 2 Cl px
# 37 -0.458339 2 Cl py 41 0.273924 2 Cl pz
# 39 0.144509 2 Cl px 40 -0.123895 2 Cl py
# 44 0.042740 2 Cl pz
#
# Vector 12 Occ=1.000000D+00 E=-9.289049D-01
# MO Center= -1.2D-01, 2.8D-02, -6.0D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.414966 2 Cl s 81 0.415451 4 Cl s
# 6 0.290833 1 C s 33 -0.231369 2 Cl s
# 80 -0.231639 4 Cl s 35 0.148275 2 Cl s
# 82 0.148465 4 Cl s 32 -0.127172 2 Cl s
# 79 -0.127318 4 Cl s 2 -0.102661 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.576908D-01
# MO Center= 1.0D-02, -2.8D-02, 9.2D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.508582 2 Cl s 81 -0.508165 4 Cl s
# 33 -0.282015 2 Cl s 80 0.281782 4 Cl s
# 35 0.193013 2 Cl s 82 -0.192854 4 Cl s
# 32 -0.154986 2 Cl s 79 0.154857 4 Cl s
# 9 -0.096098 1 C pz 31 0.075847 2 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.529879D-01
# MO Center= -3.8D-01, 2.1D-01, -2.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.431533 1 C s 34 -0.291633 2 Cl s
# 81 -0.291672 4 Cl s 35 -0.169957 2 Cl s
# 82 -0.169968 4 Cl s 33 0.163323 2 Cl s
# 80 0.163340 4 Cl s 68 0.140985 3 H s
# 10 0.137898 1 C s 2 -0.136416 1 C s
#
# Vector 15 Occ=1.000000D+00 E=-4.982224D-01
# MO Center= -4.0D-01, 2.2D-01, -2.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.214448 2 Cl pz 94 -0.201984 4 Cl pz
# 68 -0.194099 3 H s 7 0.174845 1 C px
# 8 -0.163835 1 C py 38 -0.139666 2 Cl pz
# 67 -0.131841 3 H s 85 0.132050 4 Cl pz
# 9 0.119864 1 C pz 3 0.118803 1 C px
#
# Vector 16 Occ=1.000000D+00 E=-4.747961D-01
# MO Center= -4.6D-03, -2.0D-02, 3.7D-04, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.310510 4 Cl pz 45 0.283179 2 Cl px
# 9 0.225130 1 C pz 85 0.205161 4 Cl pz
# 36 -0.185342 2 Cl px 91 -0.152753 4 Cl pz
# 35 0.145289 2 Cl s 82 -0.145094 4 Cl s
# 5 0.139945 1 C pz 42 0.137489 2 Cl px
#
# Vector 17 Occ=1.000000D+00 E=-4.241080D-01
# MO Center= -1.8D-01, -8.6D-03, -8.3D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.265706 2 Cl py 93 0.232080 4 Cl py
# 92 0.196958 4 Cl px 8 0.195307 1 C py
# 37 -0.165281 2 Cl py 7 0.157380 1 C px
# 84 -0.144488 4 Cl py 45 0.131021 2 Cl px
# 49 0.130267 2 Cl py 12 0.127181 1 C py
#
# Vector 18 Occ=1.000000D+00 E=-3.527690D-01
# MO Center= 1.0D-01, -6.2D-02, 6.0D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.382160 2 Cl py 93 -0.379274 4 Cl py
# 37 -0.236497 2 Cl py 49 0.233835 2 Cl py
# 84 0.234591 4 Cl py 96 -0.233045 4 Cl py
# 43 0.179468 2 Cl py 90 -0.178041 4 Cl py
# 92 -0.156403 4 Cl px 45 0.151085 2 Cl px
#
# Vector 19 Occ=1.000000D+00 E=-3.457363D-01
# MO Center= 2.6D-02, -1.9D-02, 1.7D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.299124 4 Cl px 45 0.238096 2 Cl px
# 47 0.236767 2 Cl pz 93 -0.215881 4 Cl py
# 95 0.191557 4 Cl px 83 -0.186833 4 Cl px
# 46 -0.185039 2 Cl py 50 0.158674 2 Cl pz
# 36 -0.151054 2 Cl px 38 -0.145741 2 Cl pz
#
# Vector 20 Occ=1.000000D+00 E=-3.346632D-01
# MO Center= 7.2D-02, -5.0D-02, 4.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.392212 2 Cl pz 92 -0.371772 4 Cl px
# 50 0.253643 2 Cl pz 38 -0.244513 2 Cl pz
# 95 -0.243457 4 Cl px 83 0.227395 4 Cl px
# 44 0.186561 2 Cl pz 89 -0.172509 4 Cl px
# 93 0.157412 4 Cl py 45 0.141115 2 Cl px
#
# Vector 21 Occ=1.000000D+00 E=-2.288555D-01
# MO Center= -3.4D-01, 8.0D-03, -1.6D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.326198 1 C py 8 0.308080 1 C py
# 93 -0.238881 4 Cl py 46 -0.227255 2 Cl py
# 11 0.214263 1 C px 4 0.202669 1 C py
# 96 -0.203452 4 Cl py 7 0.198798 1 C px
# 49 -0.197867 2 Cl py 45 -0.173004 2 Cl px
#
# Vector 22 Occ=0.000000D+00 E=-2.755958D-02
# MO Center= -2.9D-01, 1.8D-01, -1.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.280884 1 C s 51 -1.352323 2 Cl s
# 98 -1.351743 4 Cl s 10 1.270799 1 C s
# 70 -0.870101 3 H s 101 0.596507 4 Cl pz
# 15 0.457145 1 C px 52 0.397087 2 Cl px
# 54 -0.390913 2 Cl pz 97 0.389084 4 Cl pz
#
# Vector 23 Occ=0.000000D+00 E=-1.327619D-03
# MO Center= -8.1D-01, 9.9D-01, -6.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.757538 3 H s 51 -1.520871 2 Cl s
# 98 -1.521423 4 Cl s 15 1.303272 1 C px
# 14 1.235829 1 C s 16 -0.995910 1 C py
# 17 0.838441 1 C pz 101 0.706017 4 Cl pz
# 54 -0.596103 2 Cl pz 52 0.460019 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 1.746652D-02
# MO Center= 2.0D-01, -4.8D-02, 1.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.827998 2 Cl s 98 -2.831246 4 Cl s
# 17 2.195860 1 C pz 101 1.392202 4 Cl pz
# 52 -1.193292 2 Cl px 15 -1.013201 1 C px
# 54 0.608628 2 Cl pz 16 0.521273 1 C py
# 53 0.461262 2 Cl py 99 0.270421 4 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 3.962177D-02
# MO Center= 4.3D-02, -1.1D-01, 4.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.170613 1 C s 70 -2.180664 3 H s
# 10 -1.756583 1 C s 51 -1.388702 2 Cl s
# 98 -1.386301 4 Cl s 101 0.931988 4 Cl pz
# 52 0.831216 2 Cl px 53 -0.464997 2 Cl py
# 97 -0.447971 4 Cl pz 69 -0.440522 3 H s
#
# Vector 26 Occ=0.000000D+00 E= 5.600298D-02
# MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.764167 1 C s 51 -1.250959 2 Cl s
# 98 -1.250803 4 Cl s 15 1.127093 1 C px
# 17 0.503378 1 C pz 100 0.470728 4 Cl py
# 52 0.433173 2 Cl px 53 0.345480 2 Cl py
# 101 0.310226 4 Cl pz 70 0.292048 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 6.430117D-02
# MO Center= -8.1D-01, 3.4D-01, -4.6D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 0.999184 1 C pz 51 0.769326 2 Cl s
# 98 -0.770283 4 Cl s 54 0.653592 2 Cl pz
# 13 -0.634095 1 C pz 97 -0.533270 4 Cl pz
# 99 -0.498227 4 Cl px 15 -0.460833 1 C px
# 50 -0.457967 2 Cl pz 35 -0.442381 2 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.591741D-02
# MO Center= 6.9D-02, -8.2D-02, 5.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.445233 1 C s 51 -4.330064 2 Cl s
# 98 -4.330688 4 Cl s 15 3.012936 1 C px
# 17 1.629741 1 C pz 54 -1.320969 2 Cl pz
# 99 -1.132508 4 Cl px 16 -1.005950 1 C py
# 10 -0.908475 1 C s 101 0.560779 4 Cl pz
#
# Vector 29 Occ=0.000000D+00 E= 9.105095D-02
# MO Center= -4.6D-02, -3.8D-01, 6.7D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 1.270533 2 Cl py 100 -1.080803 4 Cl py
# 17 -0.702927 1 C pz 49 -0.537048 2 Cl py
# 51 -0.531489 2 Cl s 98 0.530513 4 Cl s
# 99 -0.522937 4 Cl px 101 0.524893 4 Cl pz
# 96 0.415599 4 Cl py 97 -0.393868 4 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 9.309926D-02
# MO Center= -3.0D-02, 2.8D-01, -8.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.592955 1 C pz 51 1.475681 2 Cl s
# 98 -1.473135 4 Cl s 52 0.749698 2 Cl px
# 48 -0.740206 2 Cl px 15 -0.736495 1 C px
# 97 0.701306 4 Cl pz 101 -0.702977 4 Cl pz
# 100 -0.606012 4 Cl py 13 0.541340 1 C pz
#
# Vector 31 Occ=0.000000D+00 E= 9.465440D-02
# MO Center= -1.3D-02, 3.9D-01, -9.7D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.350392 2 Cl s 98 2.355782 4 Cl s
# 14 -2.063977 1 C s 70 -1.773100 3 H s
# 15 -1.592946 1 C px 10 -1.068402 1 C s
# 100 1.032190 4 Cl py 53 0.884097 2 Cl py
# 17 -0.623166 1 C pz 50 0.621532 2 Cl pz
#
# Vector 32 Occ=0.000000D+00 E= 1.005546D-01
# MO Center= -6.7D-01, -6.2D-01, -1.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 1.487047 1 C px 16 1.284180 1 C py
# 53 -1.272895 2 Cl py 99 -0.934065 4 Cl px
# 100 -0.934553 4 Cl py 69 0.812188 3 H s
# 54 -0.728971 2 Cl pz 101 0.694731 4 Cl pz
# 10 -0.648729 1 C s 97 -0.438194 4 Cl pz
#
# Vector 33 Occ=0.000000D+00 E= 1.208529D-01
# MO Center= 5.1D-01, -2.4D-01, 2.9D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 3.042128 1 C pz 99 1.902022 4 Cl px
# 54 -1.712184 2 Cl pz 51 1.529274 2 Cl s
# 98 -1.525285 4 Cl s 15 -1.405450 1 C px
# 52 -1.080294 2 Cl px 100 -0.775192 4 Cl py
# 16 0.722806 1 C py 48 0.434752 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.276324D-01
# MO Center= -1.5D+00, 1.3D+00, -1.0D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 7.289143 3 H s 16 -3.648357 1 C py
# 51 -3.381442 2 Cl s 98 -3.381718 4 Cl s
# 15 3.319387 1 C px 17 2.399152 1 C pz
# 14 -2.256870 1 C s 10 1.768172 1 C s
# 54 -1.050092 2 Cl pz 35 1.029013 2 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.411458D-01
# MO Center= -1.1D-01, -6.5D-03, -5.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.669294 1 C s 51 -11.394169 2 Cl s
# 98 -11.395151 4 Cl s 101 4.043293 4 Cl pz
# 52 3.057407 2 Cl px 15 2.820072 1 C px
# 70 -2.249622 3 H s 54 -2.229265 2 Cl pz
# 35 2.178674 2 Cl s 82 2.178610 4 Cl s
#
# Vector 36 Occ=0.000000D+00 E= 1.699788D-01
# MO Center= -7.0D-01, 2.8D-01, -3.9D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 -4.373066 3 H s 16 4.140088 1 C py
# 70 -3.838414 3 H s 15 -2.733469 1 C px
# 10 2.467283 1 C s 98 2.377037 4 Cl s
# 51 2.361774 2 Cl s 17 -2.251825 1 C pz
# 14 1.748530 1 C s 100 -1.132395 4 Cl py
#
# Vector 37 Occ=0.000000D+00 E= 1.753146D-01
# MO Center= -4.9D-01, 1.4D-01, -2.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 13.953127 2 Cl s 98 -13.956435 4 Cl s
# 17 8.445349 1 C pz 101 4.347129 4 Cl pz
# 52 -4.013303 2 Cl px 15 -3.899869 1 C px
# 35 -3.117169 2 Cl s 82 3.117404 4 Cl s
# 16 2.006897 1 C py 53 1.587650 2 Cl py
#
# Vector 38 Occ=0.000000D+00 E= 3.378306D-01
# MO Center= 9.1D-02, -7.8D-04, 4.1D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.497391 1 C s 51 -2.159351 2 Cl s
# 98 -2.159156 4 Cl s 69 -2.148191 3 H s
# 35 1.673392 2 Cl s 82 1.674081 4 Cl s
# 10 1.530632 1 C s 101 1.388885 4 Cl pz
# 16 1.244829 1 C py 52 1.173035 2 Cl px
#
# Vector 39 Occ=0.000000D+00 E= 3.580216D-01
# MO Center= -3.2D-02, 1.2D-01, -4.4D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.040326 2 Cl s 82 -1.040019 4 Cl s
# 101 -0.730553 4 Cl pz 97 0.716777 4 Cl pz
# 54 -0.691611 2 Cl pz 112 0.644743 4 Cl dyz
# 48 -0.636173 2 Cl px 17 0.526658 1 C pz
# 62 -0.522140 2 Cl dxy 52 0.486123 2 Cl px
#
# Vector 40 Occ=0.000000D+00 E= 3.678833D-01
# MO Center= -1.1D-01, -1.1D-01, -2.8D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.392287 2 Cl s 82 -1.391714 4 Cl s
# 97 1.167733 4 Cl pz 54 -1.126967 2 Cl pz
# 101 -1.104440 4 Cl pz 17 0.964518 1 C pz
# 50 0.848288 2 Cl pz 48 -0.643646 2 Cl px
# 99 0.635590 4 Cl px 49 0.567942 2 Cl py
#
# Vector 41 Occ=0.000000D+00 E= 3.815515D-01
# MO Center= -8.2D-02, -1.7D-01, 1.9D-03, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.056103 1 C s 14 -6.212733 1 C s
# 6 -3.334678 1 C s 51 2.176109 2 Cl s
# 98 2.174144 4 Cl s 24 -1.846471 1 C dxx
# 27 -1.732408 1 C dyy 29 -1.684775 1 C dzz
# 97 1.619508 4 Cl pz 35 -1.492893 2 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.041633D-01
# MO Center= 4.0D-02, -7.1D-02, 3.4D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.258606 1 C s 14 -1.808402 1 C s
# 70 1.468585 3 H s 35 -1.441868 2 Cl s
# 82 -1.441341 4 Cl s 97 1.395249 4 Cl pz
# 48 1.124992 2 Cl px 15 1.084393 1 C px
# 16 -0.886813 1 C py 101 -0.792615 4 Cl pz
#
# Vector 43 Occ=0.000000D+00 E= 4.156648D-01
# MO Center= 5.2D-02, -3.1D-02, 3.3D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.751331 1 C pz 97 1.629041 4 Cl pz
# 48 -1.139091 2 Cl px 50 1.086482 2 Cl pz
# 98 -0.828621 4 Cl s 51 0.822464 2 Cl s
# 11 -0.808128 1 C px 63 -0.629366 2 Cl dxz
# 82 -0.518520 4 Cl s 35 0.515494 2 Cl s
#
# Vector 44 Occ=0.000000D+00 E= 4.174617D-01
# MO Center= -2.4D-01, 8.8D-02, -1.3D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.937579 1 C s 70 -3.031633 3 H s
# 10 -2.660414 1 C s 16 2.496798 1 C py
# 69 -2.431478 3 H s 15 -1.443929 1 C px
# 6 1.339034 1 C s 35 -1.284985 2 Cl s
# 82 -1.282773 4 Cl s 17 -1.260692 1 C pz
#
# Vector 45 Occ=0.000000D+00 E= 4.248503D-01
# MO Center= 9.7D-02, 1.4D-02, 3.9D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.773524 1 C s 51 -2.237619 2 Cl s
# 98 -2.234697 4 Cl s 69 -2.140353 3 H s
# 70 -1.916641 3 H s 10 1.880286 1 C s
# 49 -1.102970 2 Cl py 97 1.015923 4 Cl pz
# 16 0.938264 1 C py 96 -0.817207 4 Cl py
#
# Vector 46 Occ=0.000000D+00 E= 4.296538D-01
# MO Center= 6.2D-01, 2.2D-03, 2.9D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.434667 1 C s 51 -2.488717 2 Cl s
# 98 -2.487488 4 Cl s 10 2.298274 1 C s
# 35 1.951420 2 Cl s 82 1.949391 4 Cl s
# 95 1.432745 4 Cl px 15 1.104077 1 C px
# 54 -1.082418 2 Cl pz 48 0.981436 2 Cl px
#
# Vector 47 Occ=0.000000D+00 E= 4.344869D-01
# MO Center= 2.1D-01, -6.0D-02, 1.1D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.073870 2 Cl py 96 -1.041059 4 Cl py
# 48 -0.933050 2 Cl px 95 0.867100 4 Cl px
# 100 0.865732 4 Cl py 53 -0.832425 2 Cl py
# 13 0.808430 1 C pz 99 -0.788925 4 Cl px
# 17 -0.780054 1 C pz 35 0.771166 2 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 4.412347D-01
# MO Center= 1.9D-01, -1.1D-01, 1.1D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.347755 2 Cl px 95 -1.232380 4 Cl px
# 99 1.040598 4 Cl px 52 -0.950231 2 Cl px
# 13 -0.708756 1 C pz 65 -0.671786 2 Cl dyz
# 97 -0.658303 4 Cl pz 17 0.510062 1 C pz
# 54 -0.508260 2 Cl pz 92 0.490307 4 Cl px
#
# Vector 49 Occ=0.000000D+00 E= 4.632083D-01
# MO Center= -3.3D-01, -1.2D-01, -1.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.100413 1 C s 16 0.845339 1 C py
# 12 -0.705392 1 C py 6 -0.647900 1 C s
# 69 -0.463675 3 H s 11 -0.451564 1 C px
# 48 -0.436338 2 Cl px 68 0.430368 3 H s
# 14 0.423367 1 C s 27 -0.402302 1 C dyy
#
# Vector 50 Occ=0.000000D+00 E= 4.685559D-01
# MO Center= -3.8D-01, 9.7D-02, -2.0D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.467129 1 C s 51 -3.001710 2 Cl s
# 70 3.012918 3 H s 98 -3.003963 4 Cl s
# 15 2.076523 1 C px 69 1.808103 3 H s
# 6 -1.757429 1 C s 16 -1.691084 1 C py
# 17 1.361303 1 C pz 50 -1.175333 2 Cl pz
#
# Vector 51 Occ=0.000000D+00 E= 4.827519D-01
# MO Center= 1.2D-01, 2.3D-01, -4.0D-04, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 4.426938 2 Cl s 98 -4.428508 4 Cl s
# 17 1.892097 1 C pz 35 -1.831109 2 Cl s
# 82 1.830298 4 Cl s 13 1.473257 1 C pz
# 101 1.121727 4 Cl pz 97 0.896962 4 Cl pz
# 15 -0.873369 1 C px 48 -0.869284 2 Cl px
#
# Vector 52 Occ=0.000000D+00 E= 4.888105D-01
# MO Center= -3.0D-02, -3.4D-01, 6.5D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.203137 2 Cl s 98 -3.205266 4 Cl s
# 17 1.397731 1 C pz 35 -1.327578 2 Cl s
# 82 1.327653 4 Cl s 49 1.245603 2 Cl py
# 13 1.046184 1 C pz 52 -1.040589 2 Cl px
# 96 -0.970636 4 Cl py 101 0.780206 4 Cl pz
#
# Vector 53 Occ=0.000000D+00 E= 5.259944D-01
# MO Center= -1.3D+00, 7.9D-01, -7.7D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.553586 1 C s 14 -6.512685 1 C s
# 69 -4.357671 3 H s 51 3.026511 2 Cl s
# 98 3.026973 4 Cl s 35 -2.771568 2 Cl s
# 82 -2.770175 4 Cl s 6 -2.675736 1 C s
# 11 -1.726741 1 C px 12 1.654424 1 C py
#
# Vector 54 Occ=0.000000D+00 E= 5.303817D-01
# MO Center= -8.7D-01, 1.9D-01, -4.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.970938 1 C s 51 -1.501528 2 Cl s
# 98 -1.500522 4 Cl s 35 1.483354 2 Cl s
# 82 1.482775 4 Cl s 69 -1.311774 3 H s
# 12 1.211385 1 C py 10 0.981681 1 C s
# 11 0.774241 1 C px 52 0.762921 2 Cl px
#
# Vector 55 Occ=0.000000D+00 E= 5.951221D-01
# MO Center= -2.2D-01, 1.9D-01, -1.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.100704 1 C s 35 8.627642 2 Cl s
# 82 8.594252 4 Cl s 51 -6.455050 2 Cl s
# 10 -6.414042 1 C s 98 -6.427717 4 Cl s
# 34 -2.991491 2 Cl s 81 -2.979274 4 Cl s
# 6 2.213902 1 C s 101 2.080064 4 Cl pz
#
# Vector 56 Occ=0.000000D+00 E= 5.991885D-01
# MO Center= 6.5D-02, -5.2D-02, 4.5D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -7.953117 4 Cl s 35 7.912618 2 Cl s
# 51 -6.473749 2 Cl s 98 6.504558 4 Cl s
# 17 -3.246942 1 C pz 34 -2.880753 2 Cl s
# 81 2.894786 4 Cl s 101 -2.118530 4 Cl pz
# 61 -1.778471 2 Cl dxx 113 1.706916 4 Cl dzz
#
# Vector 57 Occ=0.000000D+00 E= 6.668442D-01
# MO Center= -3.7D-01, 2.0D-01, -2.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.001858 2 Cl s 82 -5.003587 4 Cl s
# 51 -4.345339 2 Cl s 98 4.346950 4 Cl s
# 17 -2.975423 1 C pz 13 2.336176 1 C pz
# 34 -1.584351 2 Cl s 81 1.584896 4 Cl s
# 52 1.514115 2 Cl px 15 1.373865 1 C px
#
# Vector 58 Occ=0.000000D+00 E= 7.378435D-01
# MO Center= -3.8D-01, 1.4D-01, -2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 2.302391 1 C py 68 -1.845019 3 H s
# 35 1.813133 2 Cl s 82 1.813197 4 Cl s
# 70 1.649097 3 H s 16 -1.563520 1 C py
# 10 1.396125 1 C s 51 -1.051265 2 Cl s
# 98 -1.052096 4 Cl s 112 0.900304 4 Cl dyz
#
# Vector 59 Occ=0.000000D+00 E= 7.691570D-01
# MO Center= -8.5D-02, -3.9D-02, -3.2D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.590936 1 C s 35 2.317902 2 Cl s
# 82 2.310796 4 Cl s 68 1.693229 3 H s
# 6 -1.428008 1 C s 12 -1.206229 1 C py
# 11 1.137898 1 C px 34 -1.080418 2 Cl s
# 81 -1.077899 4 Cl s 27 -0.896871 1 C dyy
#
# Vector 60 Occ=0.000000D+00 E= 8.319382D-01
# MO Center= -1.0D-01, 1.1D-02, -5.0D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.956920 2 Cl s 82 -4.956314 4 Cl s
# 34 -2.076824 2 Cl s 81 2.076887 4 Cl s
# 51 -2.017153 2 Cl s 98 2.017361 4 Cl s
# 111 1.472467 4 Cl dyy 97 1.390527 4 Cl pz
# 64 -1.370465 2 Cl dyy 108 1.363531 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.796177D-01
# MO Center= -4.4D-01, 4.7D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.077798 1 C s 35 -4.810285 2 Cl s
# 82 -4.811093 4 Cl s 11 2.774046 1 C px
# 14 -2.315468 1 C s 51 1.551485 2 Cl s
# 98 1.551531 4 Cl s 34 1.502836 2 Cl s
# 81 1.503113 4 Cl s 13 1.337872 1 C pz
#
# Vector 62 Occ=0.000000D+00 E= 9.029115D-01
# MO Center= -6.6D-01, 1.3D-01, -3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.801715 2 Cl s 82 -3.805217 4 Cl s
# 13 2.019720 1 C pz 51 -1.270729 2 Cl s
# 98 1.271749 4 Cl s 34 -1.263895 2 Cl s
# 81 1.264984 4 Cl s 48 -1.030593 2 Cl px
# 28 -1.019018 1 C dyz 64 -0.969677 2 Cl dyy
#
# Vector 63 Occ=0.000000D+00 E= 1.013604D+00
# MO Center= -5.3D-01, 2.0D-01, -3.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.724833 1 C s 35 -4.073675 2 Cl s
# 82 -4.076242 4 Cl s 14 -3.767423 1 C s
# 25 -2.046254 1 C dxy 68 -1.874128 3 H s
# 6 -1.530700 1 C s 34 1.354340 2 Cl s
# 81 1.355091 4 Cl s 24 -1.248783 1 C dxx
#
# Vector 64 Occ=0.000000D+00 E= 1.114107D+00
# MO Center= -5.0D-01, 2.3D-01, -2.9D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.537664 1 C s 35 -4.559482 2 Cl s
# 82 -4.554505 4 Cl s 14 -4.024133 1 C s
# 27 -2.734244 1 C dyy 6 -2.081880 1 C s
# 51 1.904868 2 Cl s 98 1.903411 4 Cl s
# 11 1.804817 1 C px 12 -1.318348 1 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.155092D+00
# MO Center= -5.2D-01, 3.5D-01, -3.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.059409 2 Cl s 82 -5.065087 4 Cl s
# 13 4.261667 1 C pz 11 -1.965829 1 C px
# 26 1.653283 1 C dxz 97 1.633625 4 Cl pz
# 48 -1.395451 2 Cl px 34 -1.357754 2 Cl s
# 81 1.358947 4 Cl s 51 -1.106847 2 Cl s
#
# Vector 66 Occ=0.000000D+00 E= 1.203049D+00
# MO Center= -4.0D-01, 6.2D-02, -2.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.537989 1 C s 26 -2.522384 1 C dxz
# 35 -2.329694 2 Cl s 82 -2.326980 4 Cl s
# 68 2.213409 3 H s 24 -2.134409 1 C dxx
# 6 -2.060834 1 C s 27 -2.057409 1 C dyy
# 69 -1.518625 3 H s 28 1.435200 1 C dyz
#
# Vector 67 Occ=0.000000D+00 E= 1.293532D+00
# MO Center= -7.6D-01, 3.3D-01, -4.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 1.959843 1 C dyz 26 -1.794954 1 C dxz
# 29 -1.770495 1 C dzz 25 -1.720647 1 C dxy
# 76 -1.285155 3 H pz 24 1.208447 1 C dxx
# 63 1.101171 2 Cl dxz 113 1.097225 4 Cl dzz
# 94 -0.998849 4 Cl pz 13 -0.876610 1 C pz
#
# Vector 68 Occ=0.000000D+00 E= 1.370978D+00
# MO Center= -7.1D-01, 1.8D-01, -3.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.819381 1 C s 68 4.333616 3 H s
# 6 -4.094466 1 C s 29 -3.422774 1 C dzz
# 24 -3.238817 1 C dxx 27 -3.175027 1 C dyy
# 25 2.162972 1 C dxy 69 2.074486 3 H s
# 75 -1.986573 3 H py 74 1.649838 3 H px
#
# Vector 69 Occ=0.000000D+00 E= 1.447820D+00
# MO Center= -1.1D+00, 6.5D-01, -6.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.797970 1 C s 29 -3.016007 1 C dzz
# 14 -2.875464 1 C s 69 -2.602283 3 H s
# 68 -2.501517 3 H s 24 -2.295297 1 C dxx
# 27 -1.895776 1 C dyy 11 -1.460305 1 C px
# 12 1.416788 1 C py 70 1.415821 3 H s
#
# Vector 70 Occ=0.000000D+00 E= 1.734313D+00
# MO Center= 1.4D-01, -7.9D-02, 8.3D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.658715 2 Cl s 82 -11.657554 4 Cl s
# 51 -5.277884 2 Cl s 98 5.278518 4 Cl s
# 61 -3.626565 2 Cl dxx 64 -3.614371 2 Cl dyy
# 113 3.626315 4 Cl dzz 111 3.603384 4 Cl dyy
# 66 -3.576083 2 Cl dzz 108 3.585837 4 Cl dxx
#
# Vector 71 Occ=0.000000D+00 E= 1.754295D+00
# MO Center= 1.1D-01, -6.9D-02, 6.5D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.344650 2 Cl s 82 11.348416 4 Cl s
# 14 7.278837 1 C s 10 -5.483479 1 C s
# 51 -4.572250 2 Cl s 98 -4.574760 4 Cl s
# 113 -3.668065 4 Cl dzz 61 -3.582527 2 Cl dxx
# 66 -3.564109 2 Cl dzz 64 -3.474577 2 Cl dyy
#
# Vector 72 Occ=0.000000D+00 E= 2.207854D+00
# MO Center= 3.6D-02, -4.4D-02, 2.7D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 -1.300654 2 Cl py 93 -1.260071 4 Cl py
# 43 1.219661 2 Cl py 90 1.178495 4 Cl py
# 49 0.734737 2 Cl py 96 0.724258 4 Cl py
# 92 -0.629573 4 Cl px 14 -0.594122 1 C s
# 89 0.592869 4 Cl px 45 -0.548775 2 Cl px
#
# Vector 73 Occ=0.000000D+00 E= 2.225507D+00
# MO Center= 1.4D-01, -8.1D-02, 8.1D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.417571 4 Cl px 89 1.309603 4 Cl px
# 47 1.028546 2 Cl pz 95 0.921254 4 Cl px
# 44 -0.903891 2 Cl pz 45 0.833609 2 Cl px
# 42 -0.828742 2 Cl px 46 0.671058 2 Cl py
# 48 -0.648699 2 Cl px 50 -0.594675 2 Cl pz
#
# Vector 74 Occ=0.000000D+00 E= 2.261190D+00
# MO Center= 2.3D-01, -5.1D-02, 1.2D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.398681 4 Cl py 90 -1.247887 4 Cl py
# 46 -1.079736 2 Cl py 43 1.000965 2 Cl py
# 47 0.980704 2 Cl pz 44 -0.819586 2 Cl pz
# 96 -0.819358 4 Cl py 49 0.667945 2 Cl py
# 50 -0.540171 2 Cl pz 103 -0.498402 4 Cl dxy
#
# Vector 75 Occ=0.000000D+00 E= 2.273198D+00
# MO Center= 1.1D-01, -4.7D-02, 5.9D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.182612 4 Cl px 47 1.074683 2 Cl pz
# 89 -1.070325 4 Cl px 44 -1.015971 2 Cl pz
# 14 -0.774393 1 C s 68 0.716430 3 H s
# 45 0.696431 2 Cl px 50 -0.675860 2 Cl pz
# 95 -0.677616 4 Cl px 93 -0.603933 4 Cl py
#
# Vector 76 Occ=0.000000D+00 E= 2.311286D+00
# MO Center= 9.1D-02, -8.9D-02, 6.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.187157 4 Cl pz 45 -1.025779 2 Cl px
# 91 -0.992602 4 Cl pz 42 0.866656 2 Cl px
# 46 0.646695 2 Cl py 97 -0.616822 4 Cl pz
# 57 -0.597302 2 Cl dxz 13 0.562991 1 C pz
# 43 -0.551044 2 Cl py 48 0.509277 2 Cl px
#
# Vector 77 Occ=0.000000D+00 E= 2.328666D+00
# MO Center= 8.9D-02, -4.2D-02, 5.0D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.802871 1 C s 68 1.232822 3 H s
# 103 0.850825 4 Cl dxy 45 0.819692 2 Cl px
# 94 0.697350 4 Cl pz 42 -0.678544 2 Cl px
# 56 0.648796 2 Cl dxy 91 -0.571821 4 Cl pz
# 109 -0.565713 4 Cl dxy 69 -0.562694 3 H s
#
# Vector 78 Occ=0.000000D+00 E= 2.339815D+00
# MO Center= 1.7D-01, -1.1D-01, 1.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.899481 2 Cl dyz 103 0.675456 4 Cl dxy
# 65 -0.615463 2 Cl dyz 105 -0.582076 4 Cl dyy
# 102 0.525589 4 Cl dxx 68 0.507499 3 H s
# 109 -0.453983 4 Cl dxy 111 0.422492 4 Cl dyy
# 56 0.409240 2 Cl dxy 57 0.409866 2 Cl dxz
#
# Vector 79 Occ=0.000000D+00 E= 2.341990D+00
# MO Center= 4.9D-02, -3.9D-02, 1.9D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.149918 2 Cl dyz 103 -0.928903 4 Cl dxy
# 65 -0.744877 2 Cl dyz 109 0.615022 4 Cl dxy
# 46 0.446576 2 Cl py 93 -0.441523 4 Cl py
# 105 0.426688 4 Cl dyy 102 -0.394232 4 Cl dxx
# 57 0.389797 2 Cl dxz 43 -0.387747 2 Cl py
#
# Vector 80 Occ=0.000000D+00 E= 2.358431D+00
# MO Center= 7.4D-02, -6.8D-02, 5.0D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.883421 4 Cl pz 51 0.872756 2 Cl s
# 98 -0.872506 4 Cl s 17 0.774455 1 C pz
# 47 -0.722097 2 Cl pz 103 -0.677755 4 Cl dxy
# 91 0.624209 4 Cl pz 57 -0.581264 2 Cl dxz
# 45 0.570693 2 Cl px 56 0.541904 2 Cl dxy
#
# Vector 81 Occ=0.000000D+00 E= 2.409423D+00
# MO Center= -6.3D-02, 9.7D-02, -5.3D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.421879 1 C s 35 -0.998037 2 Cl s
# 82 -0.998132 4 Cl s 68 -0.985037 3 H s
# 94 -0.926204 4 Cl pz 57 -0.891312 2 Cl dxz
# 70 0.754273 3 H s 45 -0.736400 2 Cl px
# 91 0.692304 4 Cl pz 69 0.679092 3 H s
#
# Vector 82 Occ=0.000000D+00 E= 2.444474D+00
# MO Center= 8.5D-02, -7.3D-02, 5.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.130864 4 Cl dyz 112 -1.039846 4 Cl dyz
# 56 -0.871641 2 Cl dxy 62 0.774458 2 Cl dxy
# 28 -0.733782 1 C dyz 104 0.625477 4 Cl dxz
# 110 -0.519560 4 Cl dxz 59 0.473861 2 Cl dyz
# 61 0.473709 2 Cl dxx 55 -0.469913 2 Cl dxx
#
# Vector 83 Occ=0.000000D+00 E= 2.483372D+00
# MO Center= 6.5D-02, -4.1D-02, 3.9D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.013303 4 Cl dyz 112 -0.885979 4 Cl dyz
# 104 0.875231 4 Cl dxz 110 -0.833240 4 Cl dxz
# 59 -0.818877 2 Cl dyz 65 0.707622 2 Cl dyz
# 10 -0.702922 1 C s 12 -0.594634 1 C py
# 61 -0.549086 2 Cl dxx 55 0.525263 2 Cl dxx
#
# Vector 84 Occ=0.000000D+00 E= 2.502743D+00
# MO Center= 3.0D-02, -2.4D-02, 1.8D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.811500 3 H s 35 -1.701686 2 Cl s
# 82 -1.703678 4 Cl s 10 1.633675 1 C s
# 66 0.927136 2 Cl dzz 56 -0.758801 2 Cl dxy
# 69 -0.724359 3 H s 6 -0.711970 1 C s
# 108 0.708131 4 Cl dxx 62 0.681418 2 Cl dxy
#
# Vector 85 Occ=0.000000D+00 E= 2.521597D+00
# MO Center= 1.2D-01, -4.4D-02, 6.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.015108 4 Cl dxz 110 -0.859321 4 Cl dxz
# 35 -0.748648 2 Cl s 82 0.747434 4 Cl s
# 63 0.708302 2 Cl dxz 57 -0.677969 2 Cl dxz
# 60 0.671110 2 Cl dzz 106 -0.671439 4 Cl dyz
# 112 0.640902 4 Cl dyz 64 0.575836 2 Cl dyy
#
# Vector 86 Occ=0.000000D+00 E= 2.660244D+00
# MO Center= -4.6D-01, 2.3D-01, -2.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.185116 1 C s 35 -1.312679 2 Cl s
# 82 -1.304662 4 Cl s 14 -1.274351 1 C s
# 8 -1.132754 1 C py 4 0.900439 1 C py
# 7 -0.882794 1 C px 12 0.751576 1 C py
# 3 0.741753 1 C px 11 0.599388 1 C px
#
# Vector 87 Occ=0.000000D+00 E= 2.691112D+00
# MO Center= -6.8D-02, -3.1D-02, -2.5D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.877543 2 Cl s 82 -4.879082 4 Cl s
# 13 2.376325 1 C pz 111 1.322088 4 Cl dyy
# 34 -1.261697 2 Cl s 81 1.262229 4 Cl s
# 108 1.254016 4 Cl dxx 64 -1.122233 2 Cl dyy
# 11 -1.096356 1 C px 94 1.080090 4 Cl pz
#
# Vector 88 Occ=0.000000D+00 E= 2.734558D+00
# MO Center= -5.3D-01, 2.3D-01, -3.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.247070 3 H s 35 -2.805943 2 Cl s
# 82 -2.806279 4 Cl s 10 2.008167 1 C s
# 11 1.662978 1 C px 12 -1.432513 1 C py
# 13 1.108451 1 C pz 67 -1.104819 3 H s
# 6 -1.084062 1 C s 70 -1.063406 3 H s
#
# Vector 89 Occ=0.000000D+00 E= 2.968485D+00
# MO Center= -4.7D-01, 2.3D-01, -2.7D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.065234 3 H s 10 -2.576204 1 C s
# 35 2.510761 2 Cl s 82 2.512518 4 Cl s
# 94 -1.964684 4 Cl pz 29 -1.890392 1 C dzz
# 45 -1.549237 2 Cl px 6 -1.540745 1 C s
# 14 1.492778 1 C s 25 1.099272 1 C dxy
#
# Vector 90 Occ=0.000000D+00 E= 3.170913D+00
# MO Center= -7.2D-01, 3.3D-01, -4.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.943215 3 H s 10 -2.516543 1 C s
# 25 1.673951 1 C dxy 14 1.539133 1 C s
# 35 1.445006 2 Cl s 82 1.446127 4 Cl s
# 19 -1.305205 1 C dxy 28 1.008340 1 C dyz
# 26 -0.929427 1 C dxz 7 0.796169 1 C px
#
# Vector 91 Occ=0.000000D+00 E= 3.207895D+00
# MO Center= -5.3D-01, 1.6D-01, -2.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 2.007611 1 C pz 94 1.703926 4 Cl pz
# 45 -1.340602 2 Cl px 26 1.280706 1 C dxz
# 13 1.204040 1 C pz 5 -1.132976 1 C pz
# 113 -1.126383 4 Cl dzz 29 1.031928 1 C dzz
# 63 -0.949842 2 Cl dxz 7 -0.926880 1 C px
#
# Vector 92 Occ=0.000000D+00 E= 3.247342D+00
# MO Center= -6.6D-01, 2.7D-01, -3.7D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.192464 3 H s 6 -1.268171 1 C s
# 27 -1.254401 1 C dyy 11 1.089100 1 C px
# 10 1.064977 1 C s 35 -1.021590 2 Cl s
# 82 -1.021702 4 Cl s 29 -0.904818 1 C dzz
# 20 -0.802644 1 C dxz 18 -0.751385 1 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 3.285304D+00
# MO Center= -6.3D-01, 2.2D-01, -3.4D-01, r^2= 8.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.464344 1 C dyz 28 -1.147617 1 C dyz
# 20 0.912883 1 C dxz 35 -0.914521 2 Cl s
# 82 0.914893 4 Cl s 26 -0.813146 1 C dxz
# 13 -0.602446 1 C pz 18 -0.442565 1 C dxx
# 19 -0.437016 1 C dxy 24 0.405456 1 C dxx
#
# Vector 94 Occ=0.000000D+00 E= 3.394496D+00
# MO Center= -6.4D-01, 2.3D-01, -3.5D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.475841 3 H s 7 2.065998 1 C px
# 8 -2.071939 1 C py 6 -1.857648 1 C s
# 10 1.619405 1 C s 27 -1.464968 1 C dyy
# 9 1.447258 1 C pz 26 -1.409861 1 C dxz
# 28 1.345438 1 C dyz 75 -1.321734 3 H py
#
# Vector 95 Occ=0.000000D+00 E= 3.466357D+00
# MO Center= -5.5D-01, 1.8D-01, -2.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.319535 1 C s 6 -1.683558 1 C s
# 68 1.601046 3 H s 82 -1.391655 4 Cl s
# 35 -1.378813 2 Cl s 24 -1.283077 1 C dxx
# 27 -1.197776 1 C dyy 113 1.122926 4 Cl dzz
# 20 1.008349 1 C dxz 26 -0.948850 1 C dxz
#
# Vector 96 Occ=0.000000D+00 E= 3.475530D+00
# MO Center= -5.8D-01, 1.9D-01, -3.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.723223 2 Cl s 82 -1.714506 4 Cl s
# 20 -0.971017 1 C dxz 113 0.840189 4 Cl dzz
# 34 0.834085 2 Cl s 81 -0.831723 4 Cl s
# 26 0.803251 1 C dxz 51 -0.783289 2 Cl s
# 23 -0.778637 1 C dzz 98 0.780486 4 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 3.921651D+00
# MO Center= -1.2D+00, 8.1D-01, -7.3D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.843037 3 H px 72 0.812936 3 H py
# 74 -0.706496 3 H px 75 -0.667803 3 H py
# 14 0.638934 1 C s 10 0.497590 1 C s
# 24 -0.397809 1 C dxx 26 -0.374298 1 C dxz
# 51 -0.371421 2 Cl s 98 -0.371761 4 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 3.992619D+00
# MO Center= -1.1D+00, 7.8D-01, -7.1D-01, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 -1.179422 2 Cl s 81 1.180703 4 Cl s
# 13 1.123238 1 C pz 73 1.062668 3 H pz
# 76 -1.057122 3 H pz 28 0.664871 1 C dyz
# 22 -0.536699 1 C dyz 11 -0.518431 1 C px
# 71 -0.490781 3 H px 74 0.488195 3 H px
#
# Vector 99 Occ=0.000000D+00 E= 4.465179D+00
# MO Center= 5.7D-02, -2.6D-02, 3.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.633338 2 Cl s 82 7.631315 4 Cl s
# 34 4.800775 2 Cl s 81 4.798862 4 Cl s
# 14 3.718121 1 C s 113 -3.135183 4 Cl dzz
# 61 -3.062105 2 Cl dxx 66 -3.063686 2 Cl dzz
# 108 -2.989570 4 Cl dxx 64 -2.970997 2 Cl dyy
#
# Vector 100 Occ=0.000000D+00 E= 4.539604D+00
# MO Center= 7.6D-02, -4.4D-02, 4.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.234144 2 Cl s 82 -8.236637 4 Cl s
# 34 4.623964 2 Cl s 81 -4.624905 4 Cl s
# 108 3.102905 4 Cl dxx 111 3.111176 4 Cl dyy
# 64 -3.082550 2 Cl dyy 66 -3.034343 2 Cl dzz
# 61 -2.968178 2 Cl dxx 51 -2.871540 2 Cl s
#
# Vector 101 Occ=0.000000D+00 E= 4.758304D+00
# MO Center= -9.8D-01, 6.4D-01, -6.0D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 -1.766126 2 Cl s 82 -1.768650 4 Cl s
# 10 1.717861 1 C s 69 -1.257279 3 H s
# 34 -1.126487 2 Cl s 81 -1.127590 4 Cl s
# 19 0.954699 1 C dxy 72 -0.857265 3 H py
# 71 0.743235 3 H px 22 0.727861 1 C dyz
#
# Vector 102 Occ=0.000000D+00 E= 8.633913D+00
# MO Center= -6.2D-01, 1.8D-01, -3.3D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.643749 1 C s 10 6.457526 1 C s
# 18 -3.191244 1 C dxx 21 -3.184437 1 C dyy
# 23 -3.195978 1 C dzz 24 -2.459112 1 C dxx
# 27 -2.462398 1 C dyy 29 -2.467507 1 C dzz
# 2 -1.818725 1 C s 14 -1.619724 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.427744D+01
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.476564 2 Cl s 81 3.477188 4 Cl s
# 35 3.408774 2 Cl s 82 3.409832 4 Cl s
# 32 -2.220931 2 Cl s 79 -2.221376 4 Cl s
# 55 -1.835963 2 Cl dxx 58 -1.835359 2 Cl dyy
# 60 -1.834342 2 Cl dzz 102 -1.834286 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.431005D+01
# MO Center= 1.2D-01, -6.7D-02, 6.9D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.583684 2 Cl s 82 -3.583281 4 Cl s
# 34 3.459168 2 Cl s 81 -3.458450 4 Cl s
# 32 -2.222774 2 Cl s 79 2.222331 4 Cl s
# 55 -1.852279 2 Cl dxx 58 -1.847111 2 Cl dyy
# 60 -1.849143 2 Cl dzz 107 1.856014 4 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.577905D+01
# MO Center= 1.2D-01, -6.9D-02, 7.2D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.251657 2 Cl py 37 2.229632 2 Cl py
# 87 2.223852 4 Cl py 84 2.202092 4 Cl py
# 43 -1.582669 2 Cl py 90 -1.563037 4 Cl py
# 86 0.974585 4 Cl px 83 0.965062 4 Cl px
# 39 0.921477 2 Cl px 36 0.912456 2 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.580552D+01
# MO Center= 1.2D-01, -6.9D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.338281 4 Cl px 83 2.315924 4 Cl px
# 89 -1.646745 4 Cl px 41 -1.558288 2 Cl pz
# 38 -1.543342 2 Cl pz 39 -1.536827 2 Cl px
# 36 -1.522171 2 Cl px 44 1.097611 2 Cl pz
# 42 1.081934 2 Cl px 40 -1.066446 2 Cl py
#
# Vector 107 Occ=0.000000D+00 E= 2.588343D+01
# MO Center= 1.2D-01, -6.5D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.348583 4 Cl py 84 2.327917 4 Cl py
# 40 -1.973201 2 Cl py 37 -1.955758 2 Cl py
# 90 -1.665559 4 Cl py 41 1.431949 2 Cl pz
# 38 1.419431 2 Cl pz 43 1.397467 2 Cl py
# 44 -1.017968 2 Cl pz 93 0.897405 4 Cl py
#
# Vector 108 Occ=0.000000D+00 E= 2.599146D+01
# MO Center= 1.2D-01, -6.9D-02, 7.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.241563 4 Cl px 83 2.224100 4 Cl px
# 41 1.935254 2 Cl pz 38 1.920021 2 Cl pz
# 89 -1.603198 4 Cl px 39 1.396257 2 Cl px
# 36 1.385565 2 Cl px 44 -1.380991 2 Cl pz
# 42 -1.002394 2 Cl px 87 -0.974834 4 Cl py
#
# Vector 109 Occ=0.000000D+00 E= 2.666685D+01
# MO Center= 1.0D-01, -6.3D-02, 6.0D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.480104 4 Cl pz 88 2.482624 4 Cl pz
# 36 -1.931189 2 Cl px 39 -1.933124 2 Cl px
# 91 -1.892557 4 Cl pz 42 1.473416 2 Cl px
# 94 1.322273 4 Cl pz 38 1.235829 2 Cl pz
# 41 1.237058 2 Cl pz 45 -1.024421 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.735293D+01
# MO Center= 1.1D-01, -6.3D-02, 6.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.535844 4 Cl pz 88 2.524347 4 Cl pz
# 91 -2.005048 4 Cl pz 36 1.852216 2 Cl px
# 39 1.843715 2 Cl px 38 -1.554595 2 Cl pz
# 41 -1.547729 2 Cl pz 94 1.532744 4 Cl pz
# 42 -1.466503 2 Cl px 44 1.225976 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.412529D+01
# MO Center= -6.4D-01, 1.9D-01, -3.4D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.761175 1 C s 6 5.395731 1 C s
# 2 -4.402161 1 C s 29 -2.803549 1 C dzz
# 24 -2.730504 1 C dxx 27 -2.686894 1 C dyy
# 18 -2.660141 1 C dxx 23 -2.666697 1 C dzz
# 21 -2.652626 1 C dyy 1 2.512510 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210560D+02
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.398922 2 Cl s 78 1.399450 4 Cl s
# 32 -1.247610 2 Cl s 79 -1.248082 4 Cl s
# 30 -1.099500 2 Cl s 77 -1.099915 4 Cl s
# 34 0.778566 2 Cl s 81 0.778841 4 Cl s
# 35 0.772425 2 Cl s 82 0.772802 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210811D+02
# MO Center= 1.2D-01, -6.7D-02, 6.9D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.399651 2 Cl s 78 -1.399124 4 Cl s
# 32 -1.249219 2 Cl s 79 1.248749 4 Cl s
# 30 -1.099956 2 Cl s 77 1.099542 4 Cl s
# 35 0.803910 2 Cl s 82 -0.803679 4 Cl s
# 34 0.773227 2 Cl s 81 -0.772927 4 Cl s
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015849D+02
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653933 4 Cl s 77 0.411635 4 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015848D+02
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653933 2 Cl s 30 0.411635 2 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.028487D+01
# MO Center= -6.1D-01, 1.8D-01, -3.3D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565444 1 C s 2 0.454201 1 C s
# 10 0.051822 1 C s 6 0.027846 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.498335D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 8.4D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.611739 4 Cl s 79 0.500238 4 Cl s
# 78 -0.326949 4 Cl s 77 -0.121650 4 Cl s
# 33 -0.027693 2 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.498302D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 8.4D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.611736 2 Cl s 32 0.500239 2 Cl s
# 31 -0.326949 2 Cl s 30 -0.121650 2 Cl s
# 80 0.027628 4 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.263017D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.9D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.231998 4 Cl pz 88 0.333143 4 Cl pz
# 91 0.052939 4 Cl pz 83 0.051007 4 Cl px
# 84 0.029789 4 Cl py
#
# Vector 7 Occ=1.000000D+00 E=-7.262983D+00
# MO Center= 7.3D-01, -3.8D-01, -1.2D+00, r^2= 5.9D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.935086 2 Cl px 38 -0.682942 2 Cl pz
# 37 -0.424869 2 Cl py 39 0.252857 2 Cl px
# 41 -0.184674 2 Cl pz 40 -0.114885 2 Cl py
# 42 0.040202 2 Cl px 44 -0.029341 2 Cl pz
#
# Vector 8 Occ=1.000000D+00 E=-7.252842D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.156362 4 Cl px 84 -0.429172 4 Cl py
# 86 0.312588 4 Cl px 87 -0.116012 4 Cl py
# 89 0.048789 4 Cl px 85 -0.037512 4 Cl pz
#
# Vector 9 Occ=1.000000D+00 E=-7.252808D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.023155 2 Cl pz 36 0.666713 2 Cl px
# 41 0.276579 2 Cl pz 39 0.180227 2 Cl px
# 37 -0.177244 2 Cl py 40 -0.047911 2 Cl py
# 44 0.043149 2 Cl pz 42 0.028144 2 Cl px
#
# Vector 10 Occ=1.000000D+00 E=-7.252459D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 1.156540 4 Cl py 83 0.427726 4 Cl px
# 87 0.312639 4 Cl py 86 0.115626 4 Cl px
# 90 0.048877 4 Cl py 85 -0.045711 4 Cl pz
#
# Vector 11 Occ=1.000000D+00 E=-7.252426D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.144806 2 Cl py 36 0.450517 2 Cl px
# 40 0.309467 2 Cl py 39 0.121788 2 Cl px
# 38 -0.095283 2 Cl pz 43 0.048370 2 Cl py
# 41 -0.025757 2 Cl pz
#
# Vector 12 Occ=1.000000D+00 E=-9.172625D-01
# MO Center= -8.7D-02, 2.2D-02, -4.5D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.426462 2 Cl s 81 0.426977 4 Cl s
# 6 0.250538 1 C s 33 -0.237393 2 Cl s
# 80 -0.237682 4 Cl s 35 0.150625 2 Cl s
# 82 0.150833 4 Cl s 32 -0.131032 2 Cl s
# 79 -0.131188 4 Cl s 2 -0.093556 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.527856D-01
# MO Center= 9.0D-03, -2.6D-02, 7.8D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.506404 2 Cl s 81 -0.505946 4 Cl s
# 33 -0.281543 2 Cl s 80 0.281287 4 Cl s
# 35 0.199243 2 Cl s 82 -0.199071 4 Cl s
# 32 -0.155109 2 Cl s 79 0.154966 4 Cl s
# 9 -0.090749 1 C pz 31 0.075841 2 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.284729D-01
# MO Center= -4.0D-01, 2.5D-01, -2.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.409118 1 C s 34 -0.270228 2 Cl s
# 81 -0.270274 4 Cl s 35 -0.168778 2 Cl s
# 82 -0.168796 4 Cl s 68 0.160347 3 H s
# 33 0.151756 2 Cl s 80 0.151778 4 Cl s
# 10 0.139236 1 C s 94 -0.138472 4 Cl pz
#
# Vector 15 Occ=1.000000D+00 E=-4.894241D-01
# MO Center= -3.8D-01, 2.1D-01, -2.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.226636 2 Cl pz 94 -0.212215 4 Cl pz
# 68 -0.209185 3 H s 7 0.174790 1 C px
# 38 -0.146287 2 Cl pz 8 -0.136766 1 C py
# 85 0.136192 4 Cl pz 67 -0.132133 3 H s
# 3 0.122288 1 C px 9 0.113395 1 C pz
#
# Vector 16 Occ=1.000000D+00 E=-4.666262D-01
# MO Center= 8.8D-03, -3.0D-02, 9.1D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.320392 4 Cl pz 45 -0.287882 2 Cl px
# 9 -0.213475 1 C pz 85 -0.207858 4 Cl pz
# 36 0.185331 2 Cl px 91 0.153990 4 Cl pz
# 35 -0.145861 2 Cl s 82 0.145663 4 Cl s
# 42 -0.136699 2 Cl px 97 0.136492 4 Cl pz
#
# Vector 17 Occ=1.000000D+00 E=-3.910632D-01
# MO Center= -4.3D-02, -2.5D-02, -1.4D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.291037 2 Cl py 93 0.264572 4 Cl py
# 92 0.228326 4 Cl px 37 -0.178954 2 Cl py
# 45 0.176224 2 Cl px 84 -0.163277 4 Cl py
# 49 0.159775 2 Cl py 96 0.147370 4 Cl py
# 83 -0.142501 4 Cl px 43 0.132356 2 Cl py
#
# Vector 18 Occ=1.000000D+00 E=-3.433677D-01
# MO Center= 1.1D-02, -1.2D-02, 1.0D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.284840 4 Cl px 45 0.229565 2 Cl px
# 93 -0.230632 4 Cl py 47 0.229338 2 Cl pz
# 46 -0.201100 2 Cl py 95 0.182598 4 Cl px
# 83 -0.177763 4 Cl px 50 0.154348 2 Cl pz
# 96 -0.147781 4 Cl py 36 -0.144693 2 Cl px
#
# Vector 19 Occ=1.000000D+00 E=-3.396763D-01
# MO Center= 9.9D-02, -4.7D-02, 5.3D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -0.399928 4 Cl py 46 0.378141 2 Cl py
# 96 -0.253568 4 Cl py 84 0.247453 4 Cl py
# 49 0.239639 2 Cl py 37 -0.233615 2 Cl py
# 90 -0.187321 4 Cl py 43 0.176772 2 Cl py
# 45 0.122034 2 Cl px 47 -0.093988 2 Cl pz
#
# Vector 20 Occ=1.000000D+00 E=-3.326450D-01
# MO Center= 6.9D-02, -5.7D-02, 4.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -0.394965 4 Cl px 47 0.381423 2 Cl pz
# 95 -0.259402 4 Cl px 50 0.247718 2 Cl pz
# 83 0.241675 4 Cl px 38 -0.237500 2 Cl pz
# 89 -0.183131 4 Cl px 44 0.181153 2 Cl pz
# 45 0.167700 2 Cl px 48 0.114101 2 Cl px
#
# Vector 21 Occ=0.000000D+00 E=-9.781878D-02
# MO Center= -4.9D-01, 1.8D-02, -2.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.388540 1 C py 8 0.279400 1 C py
# 16 0.259917 1 C py 11 0.258229 1 C px
# 4 0.193408 1 C py 10 -0.189716 1 C s
# 96 -0.186127 4 Cl py 7 0.183285 1 C px
# 93 -0.183996 4 Cl py 49 -0.181736 2 Cl py
#
# Vector 22 Occ=0.000000D+00 E=-1.569252D-02
# MO Center= -5.5D-01, 3.7D-01, -3.4D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.558600 1 C s 70 -1.420647 3 H s
# 51 -1.278330 2 Cl s 98 -1.277558 4 Cl s
# 10 1.269546 1 C s 101 0.593246 4 Cl pz
# 52 0.404993 2 Cl px 97 0.369000 4 Cl pz
# 54 -0.362275 2 Cl pz 69 -0.324011 3 H s
#
# Vector 23 Occ=0.000000D+00 E= 9.042357D-04
# MO Center= -5.3D-01, 8.1D-01, -4.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.576366 3 H s 14 1.844882 1 C s
# 51 -1.749793 2 Cl s 98 -1.750323 4 Cl s
# 15 1.397686 1 C px 16 -0.963232 1 C py
# 17 0.874220 1 C pz 101 0.833665 4 Cl pz
# 54 -0.677016 2 Cl pz 52 0.542489 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 2.155982D-02
# MO Center= 1.7D-01, -3.0D-02, 8.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.961704 2 Cl s 98 -2.964808 4 Cl s
# 17 2.329580 1 C pz 101 1.468871 4 Cl pz
# 52 -1.247462 2 Cl px 15 -1.075026 1 C px
# 54 0.658727 2 Cl pz 16 0.553115 1 C py
# 53 0.484009 2 Cl py 99 0.266063 4 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 4.109323D-02
# MO Center= 4.7D-02, -1.1D-01, 4.6D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.044512 1 C s 70 -2.199526 3 H s
# 10 -1.857970 1 C s 51 -1.326258 2 Cl s
# 98 -1.323837 4 Cl s 101 0.867148 4 Cl pz
# 52 0.781999 2 Cl px 53 -0.467169 2 Cl py
# 97 -0.451832 4 Cl pz 48 -0.413788 2 Cl px
#
# Vector 26 Occ=0.000000D+00 E= 5.901664D-02
# MO Center= -2.4D-01, 1.6D-01, -1.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.693532 1 C s 51 -1.208796 2 Cl s
# 98 -1.208824 4 Cl s 15 0.986992 1 C px
# 100 0.569909 4 Cl py 17 0.466150 1 C pz
# 53 0.465447 2 Cl py 52 0.453419 2 Cl px
# 49 -0.276363 2 Cl py 70 0.271620 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 6.773093D-02
# MO Center= -7.6D-01, 3.0D-01, -4.2D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 0.879267 1 C pz 13 -0.568827 1 C pz
# 99 -0.570654 4 Cl px 51 0.559412 2 Cl s
# 98 -0.560497 4 Cl s 54 0.556474 2 Cl pz
# 97 -0.431767 4 Cl pz 50 -0.426752 2 Cl pz
# 15 -0.405369 1 C px 35 -0.372896 2 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.698037D-02
# MO Center= 3.1D-02, -9.4D-02, 3.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.961761 1 C s 51 -3.977363 2 Cl s
# 98 -3.977644 4 Cl s 15 2.847336 1 C px
# 17 1.573261 1 C pz 54 -1.394216 2 Cl pz
# 99 -1.166815 4 Cl px 10 -1.097481 1 C s
# 16 -1.091067 1 C py 100 0.590826 4 Cl py
#
# Vector 29 Occ=0.000000D+00 E= 9.180774D-02
# MO Center= 1.7D-02, -2.9D-01, 7.5D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 1.297866 2 Cl py 100 -1.175269 4 Cl py
# 99 -0.588653 4 Cl px 49 -0.515120 2 Cl py
# 96 0.438535 4 Cl py 17 -0.389860 1 C pz
# 52 0.350070 2 Cl px 101 0.335286 4 Cl pz
# 51 -0.271107 2 Cl s 98 0.270694 4 Cl s
#
# Vector 30 Occ=0.000000D+00 E= 9.639500D-02
# MO Center= -1.8D-01, 2.4D-01, -1.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.977020 1 C pz 51 1.877601 2 Cl s
# 98 -1.869424 4 Cl s 15 -0.915989 1 C px
# 97 0.819518 4 Cl pz 48 -0.773264 2 Cl px
# 101 -0.714264 4 Cl pz 54 -0.670529 2 Cl pz
# 13 0.648182 1 C pz 52 0.512826 2 Cl px
#
# Vector 31 Occ=0.000000D+00 E= 9.811157D-02
# MO Center= -8.0D-02, 3.7D-01, -1.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.471870 1 C s 51 -3.344612 2 Cl s
# 98 -3.353962 4 Cl s 70 2.130037 3 H s
# 15 2.119252 1 C px 10 1.164183 1 C s
# 17 1.003230 1 C pz 100 -0.769943 4 Cl py
# 53 -0.704858 2 Cl py 50 -0.660991 2 Cl pz
#
# Vector 32 Occ=0.000000D+00 E= 1.078585D-01
# MO Center= -8.1D-01, -5.5D-01, -2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 1.889900 1 C px 53 -1.339150 2 Cl py
# 16 1.199326 1 C py 100 -0.978786 4 Cl py
# 99 -0.903895 4 Cl px 70 0.883029 3 H s
# 51 -0.867156 2 Cl s 98 -0.866188 4 Cl s
# 69 0.829497 3 H s 101 0.778507 4 Cl pz
#
# Vector 33 Occ=0.000000D+00 E= 1.221565D-01
# MO Center= 5.7D-01, -2.5D-01, 3.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.830556 1 C pz 99 1.863842 4 Cl px
# 54 -1.681182 2 Cl pz 15 -1.308113 1 C px
# 51 1.251079 2 Cl s 98 -1.246209 4 Cl s
# 52 -1.050736 2 Cl px 100 -0.747857 4 Cl py
# 16 0.672989 1 C py 48 0.498318 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.307183D-01
# MO Center= -1.4D+00, 1.2D+00, -9.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 7.198237 3 H s 16 -3.786470 1 C py
# 51 -3.267926 2 Cl s 98 -3.267850 4 Cl s
# 15 3.197783 1 C px 14 -2.377799 1 C s
# 17 2.375852 1 C pz 10 1.710268 1 C s
# 54 -1.059352 2 Cl pz 35 1.024356 2 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.431475D-01
# MO Center= -1.3D-01, -2.4D-02, -5.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.745939 1 C s 51 -11.280456 2 Cl s
# 98 -11.280620 4 Cl s 101 4.023055 4 Cl pz
# 52 3.053712 2 Cl px 15 2.680983 1 C px
# 70 -2.437211 3 H s 54 -2.210420 2 Cl pz
# 35 2.188800 2 Cl s 82 2.188682 4 Cl s
#
# Vector 36 Occ=0.000000D+00 E= 1.757532D-01
# MO Center= -7.1D-01, 3.4D-01, -4.1D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 -4.449791 3 H s 16 4.101439 1 C py
# 70 -3.674386 3 H s 15 -2.645705 1 C px
# 10 2.617839 1 C s 98 2.549292 4 Cl s
# 51 2.356875 2 Cl s 17 -2.270241 1 C pz
# 14 1.415619 1 C s 100 -1.139797 4 Cl py
#
# Vector 37 Occ=0.000000D+00 E= 1.761033D-01
# MO Center= -4.8D-01, 1.4D-01, -2.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 13.958327 2 Cl s 98 -13.930767 4 Cl s
# 17 8.434889 1 C pz 101 4.352036 4 Cl pz
# 52 -4.028062 2 Cl px 15 -3.918397 1 C px
# 35 -3.151388 2 Cl s 82 3.144881 4 Cl s
# 16 2.033838 1 C py 53 1.586704 2 Cl py
#
# Vector 38 Occ=0.000000D+00 E= 3.403905D-01
# MO Center= 5.5D-02, 3.9D-03, 2.3D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.768239 1 C s 69 -2.422240 3 H s
# 51 -2.141712 2 Cl s 98 -2.141469 4 Cl s
# 10 1.770848 1 C s 35 1.679610 2 Cl s
# 82 1.680371 4 Cl s 16 1.464046 1 C py
# 101 1.394108 4 Cl pz 52 1.174854 2 Cl px
#
# Vector 39 Occ=0.000000D+00 E= 3.626469D-01
# MO Center= -6.2D-02, 1.4D-01, -6.3D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.554154 2 Cl s 82 -1.553682 4 Cl s
# 97 1.139358 4 Cl pz 101 -1.136518 4 Cl pz
# 54 -1.097398 2 Cl pz 48 -0.862583 2 Cl px
# 17 0.833650 1 C pz 50 0.784685 2 Cl pz
# 52 0.629991 2 Cl px 51 -0.536034 2 Cl s
#
# Vector 40 Occ=0.000000D+00 E= 3.753101D-01
# MO Center= -5.0D-02, -1.3D-01, 6.7D-03, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.822915 2 Cl s 82 -0.822409 4 Cl s
# 54 -0.748468 2 Cl pz 97 0.733588 4 Cl pz
# 17 0.700400 1 C pz 101 -0.688508 4 Cl pz
# 49 0.582852 2 Cl py 50 0.567959 2 Cl pz
# 99 0.548843 4 Cl px 53 -0.466819 2 Cl py
#
# Vector 41 Occ=0.000000D+00 E= 3.859785D-01
# MO Center= -1.9D-02, -1.5D-01, 2.7D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.083097 1 C s 14 -6.215001 1 C s
# 6 -3.313061 1 C s 51 2.048269 2 Cl s
# 98 2.046162 4 Cl s 24 -1.814569 1 C dxx
# 97 1.762477 4 Cl pz 27 -1.748085 1 C dyy
# 29 -1.653702 1 C dzz 35 -1.574576 2 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.110329D-01
# MO Center= 6.3D-03, -4.4D-02, 1.2D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 -1.292704 2 Cl s 82 -1.292117 4 Cl s
# 14 -1.280967 1 C s 10 1.273772 1 C s
# 70 1.264561 3 H s 97 1.164375 4 Cl pz
# 15 1.112698 1 C px 48 0.984411 2 Cl px
# 16 -0.765516 1 C py 52 -0.720681 2 Cl px
#
# Vector 43 Occ=0.000000D+00 E= 4.196379D-01
# MO Center= 2.1D-02, -1.9D-02, 1.5D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.721086 1 C pz 97 1.620277 4 Cl pz
# 50 1.148172 2 Cl pz 48 -1.084399 2 Cl px
# 98 -1.051921 4 Cl s 51 1.045305 2 Cl s
# 11 -0.794322 1 C px 63 -0.625359 2 Cl dxz
# 109 -0.477202 4 Cl dxy 49 0.449621 2 Cl py
#
# Vector 44 Occ=0.000000D+00 E= 4.224148D-01
# MO Center= -3.0D-02, -1.9D-01, 3.1D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.011198 1 C s 70 2.212356 3 H s
# 16 -2.011066 1 C py 69 1.589451 3 H s
# 51 -1.558134 2 Cl s 98 -1.558824 4 Cl s
# 35 1.528791 2 Cl s 82 1.527740 4 Cl s
# 15 1.423894 1 C px 6 -1.341743 1 C s
#
# Vector 45 Occ=0.000000D+00 E= 4.318908D-01
# MO Center= 3.4D-01, 2.4D-01, 1.0D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.786598 2 Cl s 82 1.784501 4 Cl s
# 70 1.482488 3 H s 10 1.309747 1 C s
# 69 1.192801 3 H s 95 1.125800 4 Cl px
# 15 1.001643 1 C px 49 0.990933 2 Cl py
# 14 -0.985073 1 C s 51 -0.951332 2 Cl s
#
# Vector 46 Occ=0.000000D+00 E= 4.321977D-01
# MO Center= 2.0D-01, -2.2D-02, 9.5D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.126306 1 C s 51 -2.817556 2 Cl s
# 98 -2.814109 4 Cl s 69 -2.252143 3 H s
# 70 -2.196275 3 H s 10 1.506728 1 C s
# 48 1.245329 2 Cl px 16 1.219365 1 C py
# 97 0.946049 4 Cl pz 95 0.900184 4 Cl px
#
# Vector 47 Occ=0.000000D+00 E= 4.363154D-01
# MO Center= 2.8D-01, -1.1D-01, 1.5D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.198892 2 Cl px 95 -1.070313 4 Cl px
# 49 -1.053280 2 Cl py 96 0.988663 4 Cl py
# 13 -0.980224 1 C pz 99 0.960315 4 Cl px
# 97 -0.903497 4 Cl pz 52 -0.891559 2 Cl px
# 17 0.860092 1 C pz 35 -0.854172 2 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 4.444758D-01
# MO Center= 1.3D-01, -8.6D-02, 7.9D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.151607 2 Cl px 95 -1.031250 4 Cl px
# 99 0.852980 4 Cl px 52 -0.807144 2 Cl px
# 65 -0.741572 2 Cl dyz 97 -0.526085 4 Cl pz
# 13 -0.520640 1 C pz 109 0.487654 4 Cl dxy
# 96 -0.478395 4 Cl py 92 0.420508 4 Cl px
#
# Vector 49 Occ=0.000000D+00 E= 4.732155D-01
# MO Center= -3.7D-01, 1.3D-01, -2.0D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.538980 1 C s 51 -3.476312 2 Cl s
# 98 -3.478698 4 Cl s 70 3.009619 3 H s
# 15 2.160989 1 C px 16 -1.798468 1 C py
# 6 -1.765704 1 C s 69 1.728086 3 H s
# 35 1.543495 2 Cl s 82 1.542568 4 Cl s
#
# Vector 50 Occ=0.000000D+00 E= 4.866554D-01
# MO Center= 6.4D-02, 1.7D-01, -1.2D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 5.015429 2 Cl s 98 -5.017003 4 Cl s
# 17 2.144589 1 C pz 35 -2.150612 2 Cl s
# 82 2.149378 4 Cl s 13 1.633404 1 C pz
# 101 1.269742 4 Cl pz 97 0.995123 4 Cl pz
# 15 -0.989872 1 C px 52 -0.992530 2 Cl px
#
# Vector 51 Occ=0.000000D+00 E= 4.884474D-01
# MO Center= -2.4D-01, -8.3D-02, -9.2D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.823300 1 C s 10 0.859851 1 C s
# 16 0.778442 1 C py 35 0.709204 2 Cl s
# 82 0.708654 4 Cl s 70 -0.663996 3 H s
# 69 -0.609950 3 H s 68 0.570996 3 H s
# 51 -0.564256 2 Cl s 98 -0.562949 4 Cl s
#
# Vector 52 Occ=0.000000D+00 E= 4.943141D-01
# MO Center= 3.4D-02, -2.7D-01, 7.9D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.224130 2 Cl s 98 -2.225715 4 Cl s
# 49 1.263687 2 Cl py 96 -1.091741 4 Cl py
# 17 0.986455 1 C pz 35 -0.981606 2 Cl s
# 82 0.981955 4 Cl s 52 -0.865206 2 Cl px
# 100 0.713835 4 Cl py 13 0.668293 1 C pz
#
# Vector 53 Occ=0.000000D+00 E= 5.346618D-01
# MO Center= -1.3D+00, 8.8D-01, -8.0D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.808323 1 C s 14 -5.844032 1 C s
# 69 -4.489398 3 H s 6 -2.745262 1 C s
# 51 2.647547 2 Cl s 98 2.648019 4 Cl s
# 35 -2.469846 2 Cl s 82 -2.468434 4 Cl s
# 12 1.755349 1 C py 29 -1.657642 1 C dzz
#
# Vector 54 Occ=0.000000D+00 E= 5.624566D-01
# MO Center= -9.9D-01, -1.4D-02, -4.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.183288 1 C s 35 2.348372 2 Cl s
# 82 2.347343 4 Cl s 51 -2.017740 2 Cl s
# 98 -2.016588 4 Cl s 10 -1.663483 1 C s
# 12 1.260406 1 C py 34 -0.869783 2 Cl s
# 81 -0.869436 4 Cl s 52 0.856930 2 Cl px
#
# Vector 55 Occ=0.000000D+00 E= 6.028121D-01
# MO Center= 7.6D-02, -5.9D-02, 3.7D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.973355 2 Cl s 82 -7.838694 4 Cl s
# 51 -6.416419 2 Cl s 98 6.317890 4 Cl s
# 17 -3.164931 1 C pz 34 -2.903867 2 Cl s
# 81 2.857604 4 Cl s 101 -2.075279 4 Cl pz
# 61 -1.785307 2 Cl dxx 113 1.668347 4 Cl dzz
#
# Vector 56 Occ=0.000000D+00 E= 6.039038D-01
# MO Center= -2.0D-01, 2.6D-01, -1.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.894705 1 C s 82 8.525452 4 Cl s
# 35 8.395177 2 Cl s 10 -6.863624 1 C s
# 98 -6.275882 4 Cl s 51 -6.171002 2 Cl s
# 81 -2.930467 4 Cl s 34 -2.883068 2 Cl s
# 6 2.340176 1 C s 101 2.038531 4 Cl pz
#
# Vector 57 Occ=0.000000D+00 E= 6.682359D-01
# MO Center= -3.8D-01, 2.1D-01, -2.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.130113 2 Cl s 82 -5.131778 4 Cl s
# 51 -4.426965 2 Cl s 98 4.428548 4 Cl s
# 17 -3.016592 1 C pz 13 2.355621 1 C pz
# 34 -1.629495 2 Cl s 81 1.630020 4 Cl s
# 52 1.536789 2 Cl px 15 1.392856 1 C px
#
# Vector 58 Occ=0.000000D+00 E= 7.502972D-01
# MO Center= -4.1D-01, 1.1D-01, -2.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 2.468194 1 C py 68 -2.043880 3 H s
# 35 1.861241 2 Cl s 82 1.861675 4 Cl s
# 70 1.704705 3 H s 16 -1.631875 1 C py
# 51 -1.114386 2 Cl s 98 -1.115339 4 Cl s
# 13 -1.025422 1 C pz 11 -0.949609 1 C px
#
# Vector 59 Occ=0.000000D+00 E= 7.820300D-01
# MO Center= -8.1D-02, -2.4D-02, -3.4D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.942404 1 C s 35 2.792434 2 Cl s
# 82 2.784651 4 Cl s 68 1.543653 3 H s
# 6 -1.365336 1 C s 34 -1.220198 2 Cl s
# 81 -1.217364 4 Cl s 51 -1.153708 2 Cl s
# 98 -1.150249 4 Cl s 11 1.000772 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 8.365921D-01
# MO Center= -1.2D-01, 1.5D-02, -5.8D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.783723 2 Cl s 82 -4.783856 4 Cl s
# 34 -2.017094 2 Cl s 81 2.017426 4 Cl s
# 51 -1.917784 2 Cl s 98 1.918337 4 Cl s
# 111 1.443440 4 Cl dyy 97 1.349802 4 Cl pz
# 64 -1.341185 2 Cl dyy 108 1.333305 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.860394D-01
# MO Center= -4.4D-01, 4.8D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.070691 1 C s 35 -4.815385 2 Cl s
# 82 -4.816244 4 Cl s 11 2.758390 1 C px
# 14 -2.357378 1 C s 51 1.532751 2 Cl s
# 98 1.532768 4 Cl s 34 1.502389 2 Cl s
# 81 1.502684 4 Cl s 6 -1.314101 1 C s
#
# Vector 62 Occ=0.000000D+00 E= 9.212215D-01
# MO Center= -6.9D-01, 1.3D-01, -3.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.075926 2 Cl s 82 -4.079436 4 Cl s
# 13 2.187382 1 C pz 34 -1.339089 2 Cl s
# 51 -1.337701 2 Cl s 81 1.340181 4 Cl s
# 98 1.338678 4 Cl s 48 -1.093204 2 Cl px
# 11 -1.008969 1 C px 64 -1.005353 2 Cl dyy
#
# Vector 63 Occ=0.000000D+00 E= 1.033225D+00
# MO Center= -5.4D-01, 1.9D-01, -3.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.318948 1 C s 35 -3.776314 2 Cl s
# 82 -3.779097 4 Cl s 14 -3.466749 1 C s
# 25 -2.089704 1 C dxy 68 -1.879459 3 H s
# 6 -1.468563 1 C s 34 1.259286 2 Cl s
# 81 1.260091 4 Cl s 24 -1.175724 1 C dxx
#
# Vector 64 Occ=0.000000D+00 E= 1.131527D+00
# MO Center= -5.0D-01, 2.3D-01, -2.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.077484 1 C s 35 -4.313408 2 Cl s
# 82 -4.307313 4 Cl s 14 -3.797267 1 C s
# 27 -2.635613 1 C dyy 6 -1.971745 1 C s
# 51 1.776081 2 Cl s 98 1.774387 4 Cl s
# 11 1.753772 1 C px 12 -1.265752 1 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.164935D+00
# MO Center= -5.1D-01, 3.5D-01, -3.2D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.898517 2 Cl s 82 -4.905022 4 Cl s
# 13 4.171872 1 C pz 11 -1.924086 1 C px
# 26 1.690224 1 C dxz 97 1.598705 4 Cl pz
# 48 -1.355020 2 Cl px 34 -1.310677 2 Cl s
# 81 1.312096 4 Cl s 51 -1.052348 2 Cl s
#
# Vector 66 Occ=0.000000D+00 E= 1.213120D+00
# MO Center= -4.1D-01, 6.8D-02, -2.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.623685 1 C s 26 -2.518280 1 C dxz
# 35 -2.480028 2 Cl s 82 -2.477174 4 Cl s
# 68 2.165805 3 H s 24 -2.086818 1 C dxx
# 6 -2.054799 1 C s 27 -2.064288 1 C dyy
# 69 -1.493017 3 H s 28 1.425198 1 C dyz
#
# Vector 67 Occ=0.000000D+00 E= 1.302107D+00
# MO Center= -7.5D-01, 3.2D-01, -4.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 1.979796 1 C dyz 26 -1.777674 1 C dxz
# 29 -1.766176 1 C dzz 25 -1.724916 1 C dxy
# 76 -1.276109 3 H pz 24 1.199660 1 C dxx
# 63 1.100423 2 Cl dxz 113 1.097139 4 Cl dzz
# 94 -0.995464 4 Cl pz 13 -0.878318 1 C pz
#
# Vector 68 Occ=0.000000D+00 E= 1.378482D+00
# MO Center= -7.1D-01, 2.2D-01, -3.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.487020 3 H s 10 4.312147 1 C s
# 6 -4.014508 1 C s 29 -3.230525 1 C dzz
# 24 -3.113723 1 C dxx 27 -3.075350 1 C dyy
# 25 2.217481 1 C dxy 69 2.200378 3 H s
# 75 -2.050717 3 H py 74 1.706560 3 H px
#
# Vector 69 Occ=0.000000D+00 E= 1.462478D+00
# MO Center= -1.1D+00, 6.1D-01, -6.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.096979 1 C s 29 -3.191405 1 C dzz
# 14 -2.931913 1 C s 24 -2.478355 1 C dxx
# 69 -2.466106 3 H s 68 -2.231819 3 H s
# 27 -2.094565 1 C dyy 6 -1.493583 1 C s
# 70 1.465721 3 H s 11 -1.364993 1 C px
#
# Vector 70 Occ=0.000000D+00 E= 1.736208D+00
# MO Center= 1.4D-01, -7.9D-02, 8.3D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.642287 2 Cl s 82 -11.640787 4 Cl s
# 51 -5.271437 2 Cl s 98 5.271937 4 Cl s
# 61 -3.624298 2 Cl dxx 64 -3.609555 2 Cl dyy
# 113 3.624461 4 Cl dzz 111 3.598400 4 Cl dyy
# 66 -3.573167 2 Cl dzz 108 3.582366 4 Cl dxx
#
# Vector 71 Occ=0.000000D+00 E= 1.758542D+00
# MO Center= 1.1D-01, -6.9D-02, 6.5D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.364635 2 Cl s 82 11.368704 4 Cl s
# 14 7.294723 1 C s 10 -5.621261 1 C s
# 51 -4.570419 2 Cl s 98 -4.573063 4 Cl s
# 113 -3.672660 4 Cl dzz 61 -3.583968 2 Cl dxx
# 66 -3.566538 2 Cl dzz 64 -3.475126 2 Cl dyy
#
# Vector 72 Occ=0.000000D+00 E= 2.215641D+00
# MO Center= 3.7D-02, -4.1D-02, 2.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 -1.309827 2 Cl py 93 -1.268334 4 Cl py
# 43 1.227337 2 Cl py 90 1.187171 4 Cl py
# 49 0.738840 2 Cl py 96 0.728471 4 Cl py
# 92 -0.614286 4 Cl px 89 0.580407 4 Cl px
# 14 -0.549990 1 C s 45 -0.531850 2 Cl px
#
# Vector 73 Occ=0.000000D+00 E= 2.228976D+00
# MO Center= 1.3D-01, -7.8D-02, 7.9D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.436642 4 Cl px 89 1.327350 4 Cl px
# 47 1.103896 2 Cl pz 44 -0.965601 2 Cl pz
# 95 0.933153 4 Cl px 42 -0.807217 2 Cl px
# 45 0.800757 2 Cl px 48 -0.635495 2 Cl px
# 50 -0.635205 2 Cl pz 46 0.590410 2 Cl py
#
# Vector 74 Occ=0.000000D+00 E= 2.265847D+00
# MO Center= 2.3D-01, -4.8D-02, 1.2D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.423008 4 Cl py 90 -1.270709 4 Cl py
# 46 -1.133004 2 Cl py 43 1.047128 2 Cl py
# 47 0.897049 2 Cl pz 96 -0.827416 4 Cl py
# 44 -0.747299 2 Cl pz 49 0.688931 2 Cl py
# 103 -0.504309 4 Cl dxy 50 -0.493291 2 Cl pz
#
# Vector 75 Occ=0.000000D+00 E= 2.275459D+00
# MO Center= 1.1D-01, -5.0D-02, 6.2D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.198733 4 Cl px 47 1.080095 2 Cl pz
# 89 -1.084697 4 Cl px 44 -1.020278 2 Cl pz
# 14 -0.753078 1 C s 68 0.744675 3 H s
# 45 0.713224 2 Cl px 95 -0.687004 4 Cl px
# 50 -0.680805 2 Cl pz 93 -0.597359 4 Cl py
#
# Vector 76 Occ=0.000000D+00 E= 2.313360D+00
# MO Center= 9.5D-02, -8.9D-02, 6.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.203124 4 Cl pz 45 -1.037873 2 Cl px
# 91 -1.003054 4 Cl pz 42 0.874983 2 Cl px
# 46 0.637923 2 Cl py 97 -0.627771 4 Cl pz
# 57 -0.587592 2 Cl dxz 13 0.562608 1 C pz
# 43 -0.542080 2 Cl py 48 0.516745 2 Cl px
#
# Vector 77 Occ=0.000000D+00 E= 2.332810D+00
# MO Center= 7.8D-02, -3.7D-02, 4.4D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.875946 1 C s 68 1.235918 3 H s
# 103 0.840998 4 Cl dxy 45 0.824394 2 Cl px
# 94 0.707491 4 Cl pz 42 -0.681602 2 Cl px
# 56 0.636072 2 Cl dxy 91 -0.579627 4 Cl pz
# 69 -0.574657 3 H s 51 -0.560720 2 Cl s
#
# Vector 78 Occ=0.000000D+00 E= 2.345506D+00
# MO Center= 1.7D-01, -1.1D-01, 1.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.901657 2 Cl dyz 103 0.696185 4 Cl dxy
# 65 -0.621260 2 Cl dyz 105 -0.575507 4 Cl dyy
# 68 0.523615 3 H s 102 0.521623 4 Cl dxx
# 109 -0.468583 4 Cl dxy 56 0.419306 2 Cl dxy
# 111 0.417140 4 Cl dyy 57 0.404824 2 Cl dxz
#
# Vector 79 Occ=0.000000D+00 E= 2.346785D+00
# MO Center= 4.8D-02, -4.0D-02, 1.2D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.147505 2 Cl dyz 103 -0.919228 4 Cl dxy
# 65 -0.743111 2 Cl dyz 109 0.609530 4 Cl dxy
# 93 -0.457857 4 Cl py 46 0.454040 2 Cl py
# 105 0.425988 4 Cl dyy 90 0.398645 4 Cl py
# 43 -0.395234 2 Cl py 57 0.394402 2 Cl dxz
#
# Vector 80 Occ=0.000000D+00 E= 2.361651D+00
# MO Center= 7.3D-02, -7.4D-02, 5.0D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.874684 4 Cl pz 51 0.862266 2 Cl s
# 98 -0.861965 4 Cl s 17 0.765633 1 C pz
# 47 -0.713856 2 Cl pz 103 -0.675761 4 Cl dxy
# 91 0.613124 4 Cl pz 57 -0.598320 2 Cl dxz
# 45 0.574262 2 Cl px 63 0.544669 2 Cl dxz
#
# Vector 81 Occ=0.000000D+00 E= 2.412497D+00
# MO Center= -6.5D-02, 9.4D-02, -5.4D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.508071 1 C s 35 -1.018355 2 Cl s
# 82 -1.018375 4 Cl s 68 -1.000706 3 H s
# 94 -0.910518 4 Cl pz 57 -0.894219 2 Cl dxz
# 70 0.759015 3 H s 45 -0.725633 2 Cl px
# 69 0.681146 3 H s 91 0.678492 4 Cl pz
#
# Vector 82 Occ=0.000000D+00 E= 2.448624D+00
# MO Center= 9.0D-02, -7.2D-02, 5.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.137647 4 Cl dyz 112 -1.046592 4 Cl dyz
# 56 -0.876699 2 Cl dxy 62 0.778892 2 Cl dxy
# 28 -0.738813 1 C dyz 104 0.618414 4 Cl dxz
# 110 -0.514509 4 Cl dxz 61 0.478928 2 Cl dxx
# 55 -0.466760 2 Cl dxx 59 0.468906 2 Cl dyz
#
# Vector 83 Occ=0.000000D+00 E= 2.488164D+00
# MO Center= 7.8D-02, -5.1D-02, 4.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.060811 4 Cl dyz 112 -0.928039 4 Cl dyz
# 104 0.831173 4 Cl dxz 59 -0.822705 2 Cl dyz
# 110 -0.792492 4 Cl dxz 65 0.716683 2 Cl dyz
# 10 -0.709004 1 C s 12 -0.568636 1 C py
# 61 -0.545362 2 Cl dxx 56 0.537512 2 Cl dxy
#
# Vector 84 Occ=0.000000D+00 E= 2.505401D+00
# MO Center= 5.9D-02, -2.8D-02, 3.2D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.807225 3 H s 35 -1.748753 2 Cl s
# 82 -1.750725 4 Cl s 10 1.715256 1 C s
# 66 0.954967 2 Cl dzz 6 -0.730960 1 C s
# 56 -0.732172 2 Cl dxy 104 0.732305 4 Cl dxz
# 108 0.728163 4 Cl dxx 110 -0.723552 4 Cl dxz
#
# Vector 85 Occ=0.000000D+00 E= 2.522637D+00
# MO Center= 1.2D-01, -4.4D-02, 6.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.018976 4 Cl dxz 110 -0.863186 4 Cl dxz
# 35 -0.725438 2 Cl s 82 0.724174 4 Cl s
# 63 0.697985 2 Cl dxz 60 0.674931 2 Cl dzz
# 57 -0.670159 2 Cl dxz 106 -0.664768 4 Cl dyz
# 112 0.636756 4 Cl dyz 64 0.573457 2 Cl dyy
#
# Vector 86 Occ=0.000000D+00 E= 2.694010D+00
# MO Center= -6.6D-02, -3.2D-02, -2.6D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.899543 2 Cl s 82 -4.894366 4 Cl s
# 13 2.374804 1 C pz 111 1.330593 4 Cl dyy
# 34 -1.260601 2 Cl s 81 1.259327 4 Cl s
# 108 1.258725 4 Cl dxx 64 -1.133569 2 Cl dyy
# 11 -1.097297 1 C px 94 1.082005 4 Cl pz
#
# Vector 87 Occ=0.000000D+00 E= 2.709846D+00
# MO Center= -5.1D-01, 2.5D-01, -2.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.050725 1 C s 14 -1.329650 1 C s
# 82 -1.231428 4 Cl s 35 -1.213188 2 Cl s
# 8 -1.013106 1 C py 68 -1.001591 3 H s
# 7 -0.944885 1 C px 4 0.879799 1 C py
# 12 0.831456 1 C py 3 0.758135 1 C px
#
# Vector 88 Occ=0.000000D+00 E= 2.740961D+00
# MO Center= -5.2D-01, 2.3D-01, -3.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.275024 3 H s 35 -2.821309 2 Cl s
# 82 -2.821920 4 Cl s 10 2.005947 1 C s
# 11 1.700866 1 C px 12 -1.427207 1 C py
# 13 1.124781 1 C pz 67 -1.109913 3 H s
# 6 -1.061080 1 C s 70 -1.066005 3 H s
#
# Vector 89 Occ=0.000000D+00 E= 2.985161D+00
# MO Center= -4.8D-01, 2.3D-01, -2.8D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.089507 3 H s 10 -2.361171 1 C s
# 35 2.346334 2 Cl s 82 2.347902 4 Cl s
# 94 -1.958304 4 Cl pz 29 -1.926544 1 C dzz
# 6 -1.612143 1 C s 45 -1.545966 2 Cl px
# 14 1.380460 1 C s 25 1.088584 1 C dxy
#
# Vector 90 Occ=0.000000D+00 E= 3.211510D+00
# MO Center= -7.2D-01, 3.3D-01, -4.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.166524 3 H s 10 -2.278600 1 C s
# 25 1.732240 1 C dxy 14 1.505800 1 C s
# 35 1.334137 2 Cl s 82 1.338504 4 Cl s
# 19 -1.214269 1 C dxy 28 1.094158 1 C dyz
# 26 -1.048845 1 C dxz 7 0.812814 1 C px
#
# Vector 91 Occ=0.000000D+00 E= 3.221774D+00
# MO Center= -5.3D-01, 1.6D-01, -2.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 2.023123 1 C pz 94 1.715419 4 Cl pz
# 45 -1.349813 2 Cl px 26 1.319522 1 C dxz
# 13 1.244099 1 C pz 5 -1.143360 1 C pz
# 113 -1.128889 4 Cl dzz 29 1.039107 1 C dzz
# 63 -0.952200 2 Cl dxz 7 -0.931142 1 C px
#
# Vector 92 Occ=0.000000D+00 E= 3.291199D+00
# MO Center= -6.7D-01, 2.8D-01, -3.8D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.895495 3 H s 27 -1.176546 1 C dyy
# 6 -1.128317 1 C s 10 1.123940 1 C s
# 11 1.065358 1 C px 35 -1.050542 2 Cl s
# 82 -1.051149 4 Cl s 29 -0.812727 1 C dzz
# 20 -0.802665 1 C dxz 18 -0.753235 1 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 3.343977D+00
# MO Center= -6.4D-01, 2.2D-01, -3.5D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.497367 1 C dyz 28 -1.177519 1 C dyz
# 20 0.867470 1 C dxz 35 -0.787428 2 Cl s
# 82 0.787555 4 Cl s 26 -0.707897 1 C dxz
# 13 -0.488094 1 C pz 19 -0.471777 1 C dxy
# 18 -0.413420 1 C dxx 62 0.386247 2 Cl dxy
#
# Vector 94 Occ=0.000000D+00 E= 3.409774D+00
# MO Center= -6.4D-01, 2.5D-01, -3.6D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.262055 3 H s 7 2.048788 1 C px
# 8 -2.033791 1 C py 6 -1.671899 1 C s
# 9 1.430270 1 C pz 10 1.429721 1 C s
# 27 -1.346109 1 C dyy 75 -1.294347 3 H py
# 26 -1.284843 1 C dxz 28 1.268759 1 C dyz
#
# Vector 95 Occ=0.000000D+00 E= 3.484807D+00
# MO Center= -5.8D-01, 1.9D-01, -3.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.760019 2 Cl s 82 -1.766722 4 Cl s
# 20 -1.003840 1 C dxz 113 0.849311 4 Cl dzz
# 34 0.829594 2 Cl s 81 -0.831494 4 Cl s
# 26 0.823219 1 C dxz 51 -0.790380 2 Cl s
# 98 0.792440 4 Cl s 23 -0.783781 1 C dzz
#
# Vector 96 Occ=0.000000D+00 E= 3.504955D+00
# MO Center= -5.5D-01, 1.5D-01, -2.9D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.837604 1 C s 6 -1.835623 1 C s
# 35 -1.654588 2 Cl s 68 1.662750 3 H s
# 82 -1.649276 4 Cl s 27 -1.381153 1 C dyy
# 24 -1.371474 1 C dxx 113 1.085928 4 Cl dzz
# 26 -0.980889 1 C dxz 20 0.961375 1 C dxz
#
# Vector 97 Occ=0.000000D+00 E= 3.933508D+00
# MO Center= -1.1D+00, 7.9D-01, -7.1D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.828867 3 H px 72 0.806444 3 H py
# 74 -0.708002 3 H px 14 0.658215 1 C s
# 75 -0.657377 3 H py 10 0.402413 1 C s
# 21 -0.396642 1 C dyy 24 -0.385806 1 C dxx
# 51 -0.382870 2 Cl s 98 -0.383219 4 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 3.993548D+00
# MO Center= -1.1D+00, 7.8D-01, -7.1D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 -1.179421 2 Cl s 81 1.180707 4 Cl s
# 13 1.122656 1 C pz 73 1.057286 3 H pz
# 76 -1.057690 3 H pz 28 0.685649 1 C dyz
# 22 -0.563361 1 C dyz 11 -0.518164 1 C px
# 71 -0.488295 3 H px 74 0.488456 3 H px
#
# Vector 99 Occ=0.000000D+00 E= 4.468812D+00
# MO Center= 5.9D-02, -2.8D-02, 3.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.624543 2 Cl s 82 7.622188 4 Cl s
# 34 4.806361 2 Cl s 81 4.804259 4 Cl s
# 14 3.709035 1 C s 113 -3.133361 4 Cl dzz
# 61 -3.060461 2 Cl dxx 66 -3.062510 2 Cl dzz
# 108 -2.988125 4 Cl dxx 64 -2.969278 2 Cl dyy
#
# Vector 100 Occ=0.000000D+00 E= 4.542647D+00
# MO Center= 7.6D-02, -4.4D-02, 4.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.225189 2 Cl s 82 -8.227985 4 Cl s
# 34 4.624744 2 Cl s 81 -4.625895 4 Cl s
# 108 3.100347 4 Cl dxx 111 3.108329 4 Cl dyy
# 64 -3.079643 2 Cl dyy 66 -3.031459 2 Cl dzz
# 61 -2.964851 2 Cl dxx 51 -2.868386 2 Cl s
#
# Vector 101 Occ=0.000000D+00 E= 4.769074D+00
# MO Center= -9.7D-01, 6.3D-01, -6.0D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.749293 1 C s 35 -1.747465 2 Cl s
# 82 -1.749918 4 Cl s 69 -1.255753 3 H s
# 34 -1.103133 2 Cl s 81 -1.104206 4 Cl s
# 19 0.973496 1 C dxy 72 -0.853721 3 H py
# 71 0.742490 3 H px 22 0.734179 1 C dyz
#
# Vector 102 Occ=0.000000D+00 E= 8.661941D+00
# MO Center= -6.2D-01, 1.8D-01, -3.3D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.645023 1 C s 10 6.451717 1 C s
# 18 -3.190779 1 C dxx 21 -3.185017 1 C dyy
# 23 -3.194665 1 C dzz 24 -2.456818 1 C dxx
# 27 -2.459547 1 C dyy 29 -2.465643 1 C dzz
# 2 -1.817738 1 C s 14 -1.618746 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.427936D+01
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.476925 2 Cl s 81 3.477431 4 Cl s
# 35 3.408981 2 Cl s 82 3.409916 4 Cl s
# 32 -2.220929 2 Cl s 79 -2.221298 4 Cl s
# 55 -1.836130 2 Cl dxx 58 -1.835596 2 Cl dyy
# 60 -1.834434 2 Cl dzz 102 -1.834396 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.431199D+01
# MO Center= 1.2D-01, -6.7D-02, 6.9D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.583581 2 Cl s 82 -3.583294 4 Cl s
# 34 3.459474 2 Cl s 81 -3.458875 4 Cl s
# 32 -2.222697 2 Cl s 79 2.222331 4 Cl s
# 55 -1.852375 2 Cl dxx 58 -1.847277 2 Cl dyy
# 60 -1.849163 2 Cl dzz 107 1.856068 4 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.578258D+01
# MO Center= 1.2D-01, -6.9D-02, 7.2D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.253294 2 Cl py 37 2.231288 2 Cl py
# 87 2.226030 4 Cl py 84 2.204279 4 Cl py
# 43 -1.583923 2 Cl py 90 -1.564638 4 Cl py
# 86 0.969315 4 Cl px 83 0.959849 4 Cl px
# 39 0.917454 2 Cl px 36 0.908472 2 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.580774D+01
# MO Center= 1.2D-01, -6.9D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.350282 4 Cl px 83 2.327834 4 Cl px
# 89 -1.655268 4 Cl px 41 -1.586484 2 Cl pz
# 38 -1.571302 2 Cl pz 39 -1.533849 2 Cl px
# 36 -1.519223 2 Cl px 44 1.117705 2 Cl pz
# 42 1.079710 2 Cl px 40 -1.028429 2 Cl py
#
# Vector 107 Occ=0.000000D+00 E= 2.588546D+01
# MO Center= 1.2D-01, -6.5D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.360914 4 Cl py 84 2.340153 4 Cl py
# 40 -1.993988 2 Cl py 37 -1.976371 2 Cl py
# 90 -1.674293 4 Cl py 43 1.412181 2 Cl py
# 41 1.400839 2 Cl pz 38 1.388618 2 Cl pz
# 44 -0.996029 2 Cl pz 93 0.901943 4 Cl py
#
# Vector 108 Occ=0.000000D+00 E= 2.599218D+01
# MO Center= 1.2D-01, -6.9D-02, 7.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.243847 4 Cl px 83 2.226372 4 Cl px
# 41 1.935287 2 Cl pz 38 1.920062 2 Cl pz
# 89 -1.604827 4 Cl px 39 1.398262 2 Cl px
# 36 1.387556 2 Cl px 44 -1.381041 2 Cl pz
# 42 -1.003807 2 Cl px 87 -0.969638 4 Cl py
#
# Vector 109 Occ=0.000000D+00 E= 2.666716D+01
# MO Center= 1.0D-01, -6.3D-02, 6.0D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.480081 4 Cl pz 88 2.482594 4 Cl pz
# 36 -1.932090 2 Cl px 39 -1.934026 2 Cl px
# 91 -1.892576 4 Cl pz 42 1.474088 2 Cl px
# 94 1.322358 4 Cl pz 38 1.235624 2 Cl pz
# 41 1.236848 2 Cl pz 45 -1.024831 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.735351D+01
# MO Center= 1.1D-01, -6.3D-02, 6.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.535816 4 Cl pz 88 2.524308 4 Cl pz
# 91 -2.005077 4 Cl pz 36 1.852739 2 Cl px
# 39 1.844232 2 Cl px 38 -1.554476 2 Cl pz
# 41 -1.547604 2 Cl pz 94 1.532866 4 Cl pz
# 42 -1.466915 2 Cl px 44 1.225917 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.413973D+01
# MO Center= -6.4D-01, 1.9D-01, -3.4D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.762049 1 C s 6 5.397085 1 C s
# 2 -4.402524 1 C s 29 -2.803864 1 C dzz
# 24 -2.730772 1 C dxx 27 -2.687165 1 C dyy
# 18 -2.660625 1 C dxx 23 -2.667235 1 C dzz
# 21 -2.653048 1 C dyy 1 2.512431 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210568D+02
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.398934 2 Cl s 78 1.399440 4 Cl s
# 32 -1.247620 2 Cl s 79 -1.248072 4 Cl s
# 30 -1.099508 2 Cl s 77 -1.099906 4 Cl s
# 34 0.778576 2 Cl s 81 0.778839 4 Cl s
# 35 0.772435 2 Cl s 82 0.772800 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210818D+02
# MO Center= 1.2D-01, -6.7D-02, 6.9D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.399641 2 Cl s 78 -1.399135 4 Cl s
# 32 -1.249210 2 Cl s 79 1.248760 4 Cl s
# 30 -1.099947 2 Cl s 77 1.099550 4 Cl s
# 35 0.803905 2 Cl s 82 -0.803685 4 Cl s
# 34 0.773226 2 Cl s 81 -0.772938 4 Cl s
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 6 7 10 11 8
# overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.965 0.965 0.968
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 9 12 13 14 15 16 17 19 18 20
# overlap 0.968 0.999 1.000 0.998 0.998 1.000 0.979 0.979 0.999 0.979
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 30
# overlap 0.973 0.984 0.986 0.996 0.997 0.994 0.988 0.991 0.975 0.966
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 39 40
# overlap 0.981 0.986 0.997 0.997 0.999 0.998 1.000 0.998 0.915 0.914
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 46 45 47 48 51 49
# overlap 0.995 0.993 0.998 0.957 0.795 0.839 0.980 0.980 0.960 0.995
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 50 52 53 54 56 55 57 58 59 60
# overlap 0.977 0.977 0.991 0.958 0.994 1.000 1.000 0.994 0.993 1.000
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 1.000 0.999 0.998 0.999 0.999 0.999 1.000 0.998 0.998 1.000
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.999 1.000 1.000 1.000
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 87 86 88 89 90
# overlap 0.999 1.000 0.998 0.997 1.000 0.996 1.000 0.999 0.997 0.993
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 91 92 93 94 96 95 97 98 99 100
# overlap 0.999 0.998 0.997 0.994 0.988 0.999 0.999 1.000 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 105 106 107 108 109 110
# overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
#
#
# alpha 111 112 113
# beta 111 112 113
# overlap 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.00755677 y = -0.03593899 z = 0.00305316
#
# moments of inertia (a.u.)
# ------------------
# 468.593747685884 58.169387131379 184.632820096629
# 58.169387131379 555.895962381043 -95.926819194806
# 184.632820096629 -95.926819194806 146.829354739822
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
#
# 1 1 0 0 -0.207291 1.220340 0.274221 -1.701853
# 1 0 1 0 0.256178 0.382666 0.382521 -0.509009
# 1 0 0 1 -0.156170 0.514394 0.076012 -0.746576
#
# 2 2 0 0 -22.864091 -43.013051 -39.832176 59.981136
# 2 1 1 0 -0.926699 14.603985 14.888259 -30.418943
# 2 1 0 1 0.376199 44.186367 44.019433 -87.829601
# 2 0 2 0 -23.283936 -20.469898 -18.882864 16.068826
# 2 0 1 1 -0.408843 -23.119085 -22.557351 45.267593
# 2 0 0 2 -22.929890 -120.336643 -117.146013 214.552766
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 4
# No. of electrons : 41
# Alpha electrons : 21
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 113
# number of shells: 47
# 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 10.0 434
# Cl 1.00 88 12.0 590
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 270
# 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=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = open shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 -0.000013 -0.000034 0.000080
# 2 Cl 1.369768 -0.716259 -2.350220 0.000009 0.000008 -0.000007
# 3 H -2.361505 1.730462 -1.503337 0.000002 0.000023 -0.000017
# 4 Cl -0.921939 0.462309 2.613236 0.000002 0.000003 -0.000055
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.02 | 11.65 |
# ----------------------------------------
# | WALL | 0.02 | 11.64 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 6 -959.11356090 -3.5D-07 0.00005 0.00002 0.00046 0.00074 333.7
# 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 1.71636 0.00001
# 2 Stretch 1 3 1.07725 0.00002
# 3 Stretch 1 4 1.71616 -0.00005
# 4 Bend 2 1 3 116.83843 -0.00001
# 5 Bend 2 1 4 119.12494 0.00000
# 6 Bend 3 1 4 116.85723 0.00000
# 7 Torsion 2 1 3 4 -150.18623 0.00000
# 8 Torsion 2 1 4 3 149.48004 -0.00000
# 9 Torsion 3 1 2 4 149.48565 -0.00000
# 10 Torsion 2 4 1 3 -149.48004 0.00000
# 11 Torsion 3 2 1 4 -149.48565 0.00000
# 12 Torsion 2 3 1 4 150.18623 -0.00000
#
#
# ----------------------
# Optimization converged
# ----------------------
#
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 6 -959.11356090 -3.5D-07 0.00005 0.00002 0.00046 0.00074 333.7
# 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 1.71636 0.00001
# 2 Stretch 1 3 1.07725 0.00002
# 3 Stretch 1 4 1.71616 -0.00005
# 4 Bend 2 1 3 116.83843 -0.00001
# 5 Bend 2 1 4 119.12494 0.00000
# 6 Bend 3 1 4 116.85723 0.00000
# 7 Torsion 2 1 3 4 -150.18623 0.00000
# 8 Torsion 2 1 4 3 149.48004 -0.00000
# 9 Torsion 3 1 2 4 149.48565 -0.00000
# 10 Torsion 2 4 1 3 -149.48004 0.00000
# 11 Torsion 3 2 1 4 -149.48565 0.00000
# 12 Torsion 2 3 1 4 150.18623 -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 -0.61326750 0.18324332 -0.32760679
# 2 Cl 17.0000 0.72485026 -0.37902805 -1.24368280
# 3 H 1.0000 -1.24965452 0.91572121 -0.79553176
# 4 Cl 17.0000 -0.48786922 0.24464352 1.38286525
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 125.0089507226
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -1.7018527715 -0.5090089051 -0.7465756179
#
#
# 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 1.71636 -0.06008
# 2 Stretch 1 3 1.07725 -0.03009
# 3 Stretch 1 4 1.71616 -0.06671
# 4 Bend 2 1 3 116.83843 4.58703
# 5 Bend 2 1 4 119.12494 8.32469
# 6 Bend 3 1 4 116.85723 4.65415
# 7 Torsion 2 1 3 4 -150.18623 -24.63686
# 8 Torsion 2 1 4 3 149.48004 23.14121
# 9 Torsion 3 1 2 4 149.48565 23.17367
# 10 Torsion 2 4 1 3 -149.48004 -23.14121
# 11 Torsion 3 2 1 4 -149.48565 -23.17367
# 12 Torsion 2 3 1 4 150.18623 24.63686
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 Cl | 1 C | 3.24346 | 1.71636
# 3 H | 1 C | 2.03571 | 1.07725
# 4 Cl | 1 C | 3.24307 | 1.71616
# ------------------------------------------------------------------------------
# number of included internuclear distances: 3
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 2 Cl | 1 C | 3 H | 116.84
# 2 Cl | 1 C | 4 Cl | 119.12
# 3 H | 1 C | 4 Cl | 116.86
# ------------------------------------------------------------------------------
# number of included internuclear angles: 3
# ==============================================================================
#
#
#
#
# Task times cpu: 333.4s wall: 333.6s
#
#
# NWChem Input Module
# -------------------
#
#
#
#
# NWChem Nuclear Hessian and Frequency Analysis
# ---------------------------------------------
#
#
#
# NWChem Finite-difference Hessian
# --------------------------------
#
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 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
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 4
# No. of electrons : 41
# Alpha electrons : 21
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 113
# number of shells: 47
# 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 10.0 434
# Cl 1.00 88 12.0 590
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 270
# 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=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 333.8
# Time prior to 1st pass: 333.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255034
# Stack Space remaining (MW): 62.26 62258100
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -959.1135609696 -1.08D+03 2.81D-07 7.73D-11 337.3
# 1.39D-07 6.62D-11
# d= 0,ls=0.0,diis 2 -959.1135609696 -4.80D-11 7.98D-08 5.07D-11 340.9
# 7.74D-08 5.75D-11
#
#
# Total DFT energy = -959.113560969611
# One electron energy = -1570.715599789716
# Coulomb energy = 548.844142953684
# Exchange-Corr. energy = -62.251054856190
# Nuclear repulsion energy = 125.008950722611
#
# Numeric. integr. density = 40.999999838720
#
# Total iterative time = 7.1s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015857D+02
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653934 4 Cl s 77 0.411632 4 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015856D+02
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653934 2 Cl s 30 0.411632 2 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.029905D+01
# MO Center= -6.1D-01, 1.8D-01, -3.3D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565010 1 C s 2 0.453612 1 C s
# 10 0.058131 1 C s 6 0.029306 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.499123D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 7.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.611903 4 Cl s 79 0.500551 4 Cl s
# 78 -0.327106 4 Cl s 77 -0.121707 4 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.499090D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 7.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.611900 2 Cl s 32 0.500551 2 Cl s
# 31 -0.327106 2 Cl s 30 -0.121707 2 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.263239D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.9D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.224125 4 Cl pz 88 0.331011 4 Cl pz
# 84 0.109649 4 Cl py 83 0.103808 4 Cl px
# 91 0.052616 4 Cl pz 87 0.029647 4 Cl py
# 86 0.028068 4 Cl px
#
# Vector 7 Occ=1.000000D+00 E=-7.263206D+00
# MO Center= 7.3D-01, -3.8D-01, -1.2D+00, r^2= 5.9D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.978217 2 Cl px 38 -0.669883 2 Cl pz
# 37 -0.340046 2 Cl py 39 0.264513 2 Cl px
# 41 -0.181141 2 Cl pz 40 -0.091954 2 Cl py
# 42 0.042019 2 Cl px 44 -0.028796 2 Cl pz
#
# Vector 8 Occ=1.000000D+00 E=-7.255296D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 1.007234 4 Cl py 83 0.697041 4 Cl px
# 87 0.272276 4 Cl py 86 0.188425 4 Cl px
# 85 -0.149268 4 Cl pz 90 0.042531 4 Cl py
# 88 -0.040354 4 Cl pz 89 0.029439 4 Cl px
#
# Vector 9 Occ=1.000000D+00 E=-7.255263D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.093999 2 Cl py 36 0.528342 2 Cl px
# 40 0.295732 2 Cl py 38 0.216074 2 Cl pz
# 39 0.142819 2 Cl px 41 0.058412 2 Cl pz
# 43 0.046217 2 Cl py
#
# Vector 10 Occ=1.000000D+00 E=-7.253295D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.012953 4 Cl px 84 -0.704385 4 Cl py
# 86 0.273816 4 Cl px 87 -0.190405 4 Cl py
# 89 0.042727 4 Cl px 90 -0.029704 4 Cl py
#
# Vector 11 Occ=1.000000D+00 E=-7.253262D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.013349 2 Cl pz 36 0.534607 2 Cl px
# 37 -0.458336 2 Cl py 41 0.273923 2 Cl pz
# 39 0.144512 2 Cl px 40 -0.123894 2 Cl py
# 44 0.042740 2 Cl pz
#
# Vector 12 Occ=1.000000D+00 E=-9.289054D-01
# MO Center= -1.2D-01, 2.8D-02, -6.0D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.414967 2 Cl s 81 0.415449 4 Cl s
# 6 0.290833 1 C s 33 -0.231369 2 Cl s
# 80 -0.231639 4 Cl s 35 0.148276 2 Cl s
# 82 0.148465 4 Cl s 32 -0.127172 2 Cl s
# 79 -0.127318 4 Cl s 2 -0.102661 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.576911D-01
# MO Center= 1.0D-02, -2.8D-02, 9.2D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.508582 2 Cl s 81 -0.508165 4 Cl s
# 33 -0.282015 2 Cl s 80 0.281782 4 Cl s
# 35 0.193012 2 Cl s 82 -0.192854 4 Cl s
# 32 -0.154986 2 Cl s 79 0.154857 4 Cl s
# 9 -0.096098 1 C pz 31 0.075847 2 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.529882D-01
# MO Center= -3.8D-01, 2.1D-01, -2.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.431533 1 C s 34 -0.291633 2 Cl s
# 81 -0.291673 4 Cl s 35 -0.169956 2 Cl s
# 82 -0.169968 4 Cl s 33 0.163322 2 Cl s
# 80 0.163341 4 Cl s 68 0.140984 3 H s
# 10 0.137898 1 C s 2 -0.136416 1 C s
#
# Vector 15 Occ=1.000000D+00 E=-4.982226D-01
# MO Center= -4.0D-01, 2.2D-01, -2.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.214449 2 Cl pz 94 -0.201981 4 Cl pz
# 68 -0.194098 3 H s 7 0.174847 1 C px
# 8 -0.163835 1 C py 38 -0.139666 2 Cl pz
# 67 -0.131841 3 H s 85 0.132048 4 Cl pz
# 9 0.119863 1 C pz 3 0.118804 1 C px
#
# Vector 16 Occ=1.000000D+00 E=-4.747963D-01
# MO Center= -4.6D-03, -2.0D-02, 3.8D-04, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.310511 4 Cl pz 45 0.283178 2 Cl px
# 9 0.225131 1 C pz 85 0.205162 4 Cl pz
# 36 -0.185342 2 Cl px 91 -0.152753 4 Cl pz
# 35 0.145288 2 Cl s 82 -0.145095 4 Cl s
# 5 0.139946 1 C pz 42 0.137489 2 Cl px
#
# Vector 17 Occ=1.000000D+00 E=-4.241084D-01
# MO Center= -1.8D-01, -8.6D-03, -8.3D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.265707 2 Cl py 93 0.232079 4 Cl py
# 92 0.196957 4 Cl px 8 0.195307 1 C py
# 37 -0.165281 2 Cl py 7 0.157381 1 C px
# 84 -0.144487 4 Cl py 45 0.131023 2 Cl px
# 49 0.130268 2 Cl py 12 0.127181 1 C py
#
# Vector 18 Occ=1.000000D+00 E=-3.527693D-01
# MO Center= 1.0D-01, -6.2D-02, 6.0D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.382162 2 Cl py 93 -0.379273 4 Cl py
# 37 -0.236498 2 Cl py 49 0.233836 2 Cl py
# 84 0.234590 4 Cl py 96 -0.233044 4 Cl py
# 43 0.179469 2 Cl py 90 -0.178040 4 Cl py
# 92 -0.156404 4 Cl px 45 0.151082 2 Cl px
#
# Vector 19 Occ=1.000000D+00 E=-3.457366D-01
# MO Center= 2.6D-02, -1.9D-02, 1.7D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.299116 4 Cl px 45 0.238099 2 Cl px
# 47 0.236774 2 Cl pz 93 -0.215882 4 Cl py
# 95 0.191552 4 Cl px 83 -0.186828 4 Cl px
# 46 -0.185037 2 Cl py 50 0.158678 2 Cl pz
# 36 -0.151056 2 Cl px 38 -0.145745 2 Cl pz
#
# Vector 20 Occ=1.000000D+00 E=-3.346634D-01
# MO Center= 7.2D-02, -5.0D-02, 4.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.392207 2 Cl pz 92 -0.371778 4 Cl px
# 50 0.253640 2 Cl pz 38 -0.244510 2 Cl pz
# 95 -0.243460 4 Cl px 83 0.227399 4 Cl px
# 44 0.186559 2 Cl pz 89 -0.172512 4 Cl px
# 93 0.157415 4 Cl py 45 0.141111 2 Cl px
#
# Vector 21 Occ=1.000000D+00 E=-2.288556D-01
# MO Center= -3.4D-01, 8.0D-03, -1.6D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.326199 1 C py 8 0.308080 1 C py
# 93 -0.238882 4 Cl py 46 -0.227256 2 Cl py
# 11 0.214265 1 C px 4 0.202669 1 C py
# 96 -0.203452 4 Cl py 7 0.198799 1 C px
# 49 -0.197868 2 Cl py 45 -0.173001 2 Cl px
#
# Vector 22 Occ=0.000000D+00 E=-2.756001D-02
# MO Center= -2.9D-01, 1.8D-01, -1.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.280874 1 C s 51 -1.352328 2 Cl s
# 98 -1.351738 4 Cl s 10 1.270802 1 C s
# 70 -0.870085 3 H s 101 0.596504 4 Cl pz
# 15 0.457145 1 C px 52 0.397091 2 Cl px
# 54 -0.390913 2 Cl pz 97 0.389084 4 Cl pz
#
# Vector 23 Occ=0.000000D+00 E=-1.327648D-03
# MO Center= -8.1D-01, 9.9D-01, -6.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.757535 3 H s 51 -1.520874 2 Cl s
# 98 -1.521408 4 Cl s 15 1.303272 1 C px
# 14 1.235826 1 C s 16 -0.995909 1 C py
# 17 0.838432 1 C pz 101 0.706010 4 Cl pz
# 54 -0.596102 2 Cl pz 52 0.460024 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 1.746648D-02
# MO Center= 2.0D-01, -4.8D-02, 1.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.827985 2 Cl s 98 -2.831253 4 Cl s
# 17 2.195865 1 C pz 101 1.392204 4 Cl pz
# 52 -1.193293 2 Cl px 15 -1.013193 1 C px
# 54 0.608621 2 Cl pz 16 0.521268 1 C py
# 53 0.461260 2 Cl py 99 0.270424 4 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 3.962161D-02
# MO Center= 4.3D-02, -1.1D-01, 4.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.170579 1 C s 70 -2.180664 3 H s
# 10 -1.756576 1 C s 51 -1.388683 2 Cl s
# 98 -1.386292 4 Cl s 101 0.931983 4 Cl pz
# 52 0.831216 2 Cl px 53 -0.464993 2 Cl py
# 97 -0.447968 4 Cl pz 69 -0.440518 3 H s
#
# Vector 26 Occ=0.000000D+00 E= 5.600286D-02
# MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.764133 1 C s 51 -1.250953 2 Cl s
# 98 -1.250796 4 Cl s 15 1.127090 1 C px
# 17 0.503376 1 C pz 100 0.470733 4 Cl py
# 52 0.433161 2 Cl px 53 0.345492 2 Cl py
# 101 0.310212 4 Cl pz 70 0.292052 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 6.430117D-02
# MO Center= -8.1D-01, 3.4D-01, -4.6D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 0.999187 1 C pz 51 0.769330 2 Cl s
# 98 -0.770294 4 Cl s 54 0.653598 2 Cl pz
# 13 -0.634095 1 C pz 97 -0.533271 4 Cl pz
# 99 -0.498222 4 Cl px 15 -0.460836 1 C px
# 50 -0.457969 2 Cl pz 35 -0.442381 2 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.591723D-02
# MO Center= 6.9D-02, -8.2D-02, 5.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.445289 1 C s 51 -4.330085 2 Cl s
# 98 -4.330709 4 Cl s 15 3.012942 1 C px
# 17 1.629742 1 C pz 54 -1.320973 2 Cl pz
# 99 -1.132510 4 Cl px 16 -1.005941 1 C py
# 10 -0.908477 1 C s 101 0.560794 4 Cl pz
#
# Vector 29 Occ=0.000000D+00 E= 9.105087D-02
# MO Center= -4.6D-02, -3.8D-01, 6.7D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 1.270554 2 Cl py 100 -1.080802 4 Cl py
# 17 -0.702883 1 C pz 49 -0.537049 2 Cl py
# 51 -0.531414 2 Cl s 98 0.530468 4 Cl s
# 99 -0.522929 4 Cl px 101 0.524891 4 Cl pz
# 96 0.415599 4 Cl py 97 -0.393859 4 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 9.309925D-02
# MO Center= -3.0D-02, 2.8D-01, -8.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.592944 1 C pz 51 1.475769 2 Cl s
# 98 -1.473080 4 Cl s 52 0.749700 2 Cl px
# 15 -0.736543 1 C px 48 -0.740219 2 Cl px
# 97 0.701292 4 Cl pz 101 -0.702973 4 Cl pz
# 100 -0.605954 4 Cl py 13 0.541341 1 C pz
#
# Vector 31 Occ=0.000000D+00 E= 9.465441D-02
# MO Center= -1.3D-02, 3.9D-01, -9.7D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.350319 2 Cl s 98 2.355794 4 Cl s
# 14 -2.063936 1 C s 70 -1.773085 3 H s
# 15 -1.592898 1 C px 10 -1.068412 1 C s
# 100 1.032212 4 Cl py 53 0.884073 2 Cl py
# 17 -0.623199 1 C pz 50 0.621526 2 Cl pz
#
# Vector 32 Occ=0.000000D+00 E= 1.005545D-01
# MO Center= -6.7D-01, -6.2D-01, -1.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 1.487068 1 C px 16 1.284183 1 C py
# 53 -1.272899 2 Cl py 99 -0.934061 4 Cl px
# 100 -0.934566 4 Cl py 69 0.812184 3 H s
# 54 -0.728974 2 Cl pz 101 0.694760 4 Cl pz
# 10 -0.648714 1 C s 97 -0.438196 4 Cl pz
#
# Vector 33 Occ=0.000000D+00 E= 1.208528D-01
# MO Center= 5.1D-01, -2.4D-01, 2.9D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 3.042118 1 C pz 99 1.902020 4 Cl px
# 54 -1.712187 2 Cl pz 51 1.529258 2 Cl s
# 98 -1.525261 4 Cl s 15 -1.405448 1 C px
# 52 -1.080281 2 Cl px 100 -0.775195 4 Cl py
# 16 0.722804 1 C py 48 0.434747 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.276324D-01
# MO Center= -1.5D+00, 1.3D+00, -1.0D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 7.289149 3 H s 16 -3.648359 1 C py
# 51 -3.381455 2 Cl s 98 -3.381726 4 Cl s
# 15 3.319395 1 C px 17 2.399155 1 C pz
# 14 -2.256858 1 C s 10 1.768167 1 C s
# 54 -1.050092 2 Cl pz 35 1.029014 2 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.411457D-01
# MO Center= -1.1D-01, -6.5D-03, -5.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.669295 1 C s 51 -11.394169 2 Cl s
# 98 -11.395118 4 Cl s 101 4.043282 4 Cl pz
# 52 3.057413 2 Cl px 15 2.820054 1 C px
# 70 -2.249640 3 H s 54 -2.229258 2 Cl pz
# 35 2.178671 2 Cl s 82 2.178598 4 Cl s
#
# Vector 36 Occ=0.000000D+00 E= 1.699788D-01
# MO Center= -7.0D-01, 2.8D-01, -3.9D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 -4.373063 3 H s 16 4.140090 1 C py
# 70 -3.838401 3 H s 15 -2.733484 1 C px
# 10 2.467287 1 C s 98 2.377070 4 Cl s
# 51 2.361835 2 Cl s 17 -2.251820 1 C pz
# 14 1.748427 1 C s 100 -1.132396 4 Cl py
#
# Vector 37 Occ=0.000000D+00 E= 1.753146D-01
# MO Center= -4.9D-01, 1.4D-01, -2.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 13.953115 2 Cl s 98 -13.956454 4 Cl s
# 17 8.445360 1 C pz 101 4.347133 4 Cl pz
# 52 -4.013303 2 Cl px 15 -3.899866 1 C px
# 35 -3.117164 2 Cl s 82 3.117406 4 Cl s
# 16 2.006894 1 C py 53 1.587646 2 Cl py
#
# Vector 38 Occ=0.000000D+00 E= 3.378304D-01
# MO Center= 9.1D-02, -7.8D-04, 4.1D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.497381 1 C s 51 -2.159347 2 Cl s
# 98 -2.159164 4 Cl s 69 -2.148192 3 H s
# 35 1.673387 2 Cl s 82 1.674080 4 Cl s
# 10 1.530669 1 C s 101 1.388885 4 Cl pz
# 16 1.244828 1 C py 52 1.173033 2 Cl px
#
# Vector 39 Occ=0.000000D+00 E= 3.580214D-01
# MO Center= -3.2D-02, 1.2D-01, -4.4D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.040329 2 Cl s 82 -1.040013 4 Cl s
# 101 -0.730548 4 Cl pz 97 0.716769 4 Cl pz
# 54 -0.691612 2 Cl pz 112 0.644742 4 Cl dyz
# 48 -0.636177 2 Cl px 17 0.526659 1 C pz
# 62 -0.522143 2 Cl dxy 52 0.486125 2 Cl px
#
# Vector 40 Occ=0.000000D+00 E= 3.678831D-01
# MO Center= -1.1D-01, -1.1D-01, -2.8D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.392302 2 Cl s 82 -1.391713 4 Cl s
# 97 1.167724 4 Cl pz 54 -1.126972 2 Cl pz
# 101 -1.104437 4 Cl pz 17 0.964516 1 C pz
# 50 0.848295 2 Cl pz 48 -0.643656 2 Cl px
# 99 0.635590 4 Cl px 49 0.567945 2 Cl py
#
# Vector 41 Occ=0.000000D+00 E= 3.815514D-01
# MO Center= -8.2D-02, -1.7D-01, 1.9D-03, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.056085 1 C s 14 -6.212757 1 C s
# 6 -3.334672 1 C s 51 2.176107 2 Cl s
# 98 2.174172 4 Cl s 24 -1.846469 1 C dxx
# 27 -1.732403 1 C dyy 29 -1.684772 1 C dzz
# 97 1.619508 4 Cl pz 35 -1.492881 2 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.041630D-01
# MO Center= 4.0D-02, -7.1D-02, 3.4D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.258634 1 C s 14 -1.808461 1 C s
# 70 1.468606 3 H s 35 -1.441873 2 Cl s
# 82 -1.441348 4 Cl s 97 1.395241 4 Cl pz
# 48 1.124998 2 Cl px 15 1.084392 1 C px
# 16 -0.886827 1 C py 101 -0.792622 4 Cl pz
#
# Vector 43 Occ=0.000000D+00 E= 4.156646D-01
# MO Center= 5.2D-02, -3.1D-02, 3.3D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.751323 1 C pz 97 1.629025 4 Cl pz
# 48 -1.139095 2 Cl px 50 1.086487 2 Cl pz
# 98 -0.828561 4 Cl s 51 0.822491 2 Cl s
# 11 -0.808123 1 C px 63 -0.629365 2 Cl dxz
# 82 -0.518530 4 Cl s 35 0.515493 2 Cl s
#
# Vector 44 Occ=0.000000D+00 E= 4.174615D-01
# MO Center= -2.4D-01, 8.8D-02, -1.3D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.937543 1 C s 70 -3.031623 3 H s
# 10 -2.660409 1 C s 16 2.496793 1 C py
# 69 -2.431475 3 H s 15 -1.443929 1 C px
# 6 1.339034 1 C s 35 -1.284992 2 Cl s
# 82 -1.282801 4 Cl s 17 -1.260694 1 C pz
#
# Vector 45 Occ=0.000000D+00 E= 4.248501D-01
# MO Center= 9.7D-02, 1.4D-02, 3.9D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.773509 1 C s 51 -2.237605 2 Cl s
# 98 -2.234705 4 Cl s 69 -2.140350 3 H s
# 70 -1.916637 3 H s 10 1.880304 1 C s
# 49 -1.102965 2 Cl py 97 1.015952 4 Cl pz
# 16 0.938260 1 C py 96 -0.817204 4 Cl py
#
# Vector 46 Occ=0.000000D+00 E= 4.296533D-01
# MO Center= 6.2D-01, 2.2D-03, 2.9D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.434745 1 C s 51 -2.488731 2 Cl s
# 98 -2.487526 4 Cl s 10 2.298207 1 C s
# 35 1.951426 2 Cl s 82 1.949408 4 Cl s
# 95 1.432730 4 Cl px 15 1.104075 1 C px
# 54 -1.082427 2 Cl pz 48 0.981450 2 Cl px
#
# Vector 47 Occ=0.000000D+00 E= 4.344866D-01
# MO Center= 2.1D-01, -6.0D-02, 1.1D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.073876 2 Cl py 96 -1.041060 4 Cl py
# 48 -0.933025 2 Cl px 95 0.867092 4 Cl px
# 100 0.865736 4 Cl py 53 -0.832428 2 Cl py
# 13 0.808428 1 C pz 99 -0.788917 4 Cl px
# 17 -0.780026 1 C pz 35 0.771160 2 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 4.412345D-01
# MO Center= 1.9D-01, -1.1D-01, 1.1D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.347761 2 Cl px 95 -1.232400 4 Cl px
# 99 1.040611 4 Cl px 52 -0.950233 2 Cl px
# 13 -0.708772 1 C pz 65 -0.671778 2 Cl dyz
# 97 -0.658318 4 Cl pz 17 0.510057 1 C pz
# 54 -0.508268 2 Cl pz 92 0.490314 4 Cl px
#
# Vector 49 Occ=0.000000D+00 E= 4.632080D-01
# MO Center= -3.3D-01, -1.2D-01, -1.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.100298 1 C s 16 0.845386 1 C py
# 12 -0.705383 1 C py 6 -0.647856 1 C s
# 69 -0.463711 3 H s 11 -0.451569 1 C px
# 48 -0.436332 2 Cl px 68 0.430378 3 H s
# 14 0.423412 1 C s 27 -0.402276 1 C dyy
#
# Vector 50 Occ=0.000000D+00 E= 4.685557D-01
# MO Center= -3.8D-01, 9.7D-02, -2.0D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.467199 1 C s 51 -3.001686 2 Cl s
# 70 3.012920 3 H s 98 -3.003970 4 Cl s
# 15 2.076520 1 C px 69 1.808088 3 H s
# 6 -1.757460 1 C s 16 -1.691064 1 C py
# 17 1.361305 1 C pz 50 -1.175328 2 Cl pz
#
# Vector 51 Occ=0.000000D+00 E= 4.827518D-01
# MO Center= 1.2D-01, 2.3D-01, -4.0D-04, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 4.426935 2 Cl s 98 -4.428473 4 Cl s
# 17 1.892087 1 C pz 35 -1.831121 2 Cl s
# 82 1.830281 4 Cl s 13 1.473247 1 C pz
# 101 1.121717 4 Cl pz 97 0.896958 4 Cl pz
# 15 -0.873371 1 C px 48 -0.869279 2 Cl px
#
# Vector 52 Occ=0.000000D+00 E= 4.888104D-01
# MO Center= -3.0D-02, -3.4D-01, 6.5D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.203179 2 Cl s 98 -3.205272 4 Cl s
# 17 1.397732 1 C pz 35 -1.327588 2 Cl s
# 82 1.327637 4 Cl s 49 1.245597 2 Cl py
# 13 1.046204 1 C pz 52 -1.040596 2 Cl px
# 96 -0.970632 4 Cl py 101 0.780205 4 Cl pz
#
# Vector 53 Occ=0.000000D+00 E= 5.259944D-01
# MO Center= -1.3D+00, 7.9D-01, -7.7D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.553643 1 C s 14 -6.512570 1 C s
# 69 -4.357727 3 H s 51 3.026452 2 Cl s
# 98 3.026920 4 Cl s 35 -2.771512 2 Cl s
# 82 -2.770117 4 Cl s 6 -2.675747 1 C s
# 11 -1.726709 1 C px 12 1.654470 1 C py
#
# Vector 54 Occ=0.000000D+00 E= 5.303817D-01
# MO Center= -8.7D-01, 1.9D-01, -4.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.971145 1 C s 51 -1.501610 2 Cl s
# 98 -1.500600 4 Cl s 35 1.483423 2 Cl s
# 82 1.482840 4 Cl s 69 -1.311593 3 H s
# 12 1.211317 1 C py 10 0.981298 1 C s
# 11 0.774317 1 C px 52 0.762944 2 Cl px
#
# Vector 55 Occ=0.000000D+00 E= 5.951219D-01
# MO Center= -2.2D-01, 1.9D-01, -1.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.100705 1 C s 35 8.627771 2 Cl s
# 82 8.594117 4 Cl s 51 -6.455157 2 Cl s
# 10 -6.414023 1 C s 98 -6.427611 4 Cl s
# 34 -2.991538 2 Cl s 81 -2.979226 4 Cl s
# 6 2.213898 1 C s 101 2.080029 4 Cl pz
#
# Vector 56 Occ=0.000000D+00 E= 5.991881D-01
# MO Center= 6.5D-02, -5.2D-02, 4.5D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -7.953253 4 Cl s 35 7.912475 2 Cl s
# 51 -6.473641 2 Cl s 98 6.504662 4 Cl s
# 17 -3.246958 1 C pz 34 -2.880704 2 Cl s
# 81 2.894834 4 Cl s 101 -2.118564 4 Cl pz
# 61 -1.778442 2 Cl dxx 113 1.706944 4 Cl dzz
#
# Vector 57 Occ=0.000000D+00 E= 6.668442D-01
# MO Center= -3.7D-01, 2.0D-01, -2.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.001855 2 Cl s 82 -5.003610 4 Cl s
# 51 -4.345341 2 Cl s 98 4.346970 4 Cl s
# 17 -2.975431 1 C pz 13 2.336180 1 C pz
# 34 -1.584350 2 Cl s 81 1.584904 4 Cl s
# 52 1.514115 2 Cl px 15 1.373864 1 C px
#
# Vector 58 Occ=0.000000D+00 E= 7.378434D-01
# MO Center= -3.8D-01, 1.4D-01, -2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 2.302389 1 C py 68 -1.845018 3 H s
# 35 1.813160 2 Cl s 82 1.813208 4 Cl s
# 70 1.649096 3 H s 16 -1.563522 1 C py
# 10 1.396099 1 C s 51 -1.051281 2 Cl s
# 98 -1.052104 4 Cl s 112 0.900303 4 Cl dyz
#
# Vector 59 Occ=0.000000D+00 E= 7.691567D-01
# MO Center= -8.5D-02, -3.9D-02, -3.2D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.590938 1 C s 35 2.317919 2 Cl s
# 82 2.310783 4 Cl s 68 1.693230 3 H s
# 6 -1.428006 1 C s 12 -1.206233 1 C py
# 11 1.137897 1 C px 34 -1.080425 2 Cl s
# 81 -1.077893 4 Cl s 27 -0.896870 1 C dyy
#
# Vector 60 Occ=0.000000D+00 E= 8.319380D-01
# MO Center= -1.0D-01, 1.1D-02, -5.0D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.956927 2 Cl s 82 -4.956317 4 Cl s
# 34 -2.076825 2 Cl s 81 2.076889 4 Cl s
# 51 -2.017156 2 Cl s 98 2.017363 4 Cl s
# 111 1.472469 4 Cl dyy 97 1.390529 4 Cl pz
# 64 -1.370465 2 Cl dyy 108 1.363533 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.796174D-01
# MO Center= -4.4D-01, 4.7D-01, -3.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.077784 1 C s 35 -4.810267 2 Cl s
# 82 -4.811101 4 Cl s 11 2.774047 1 C px
# 14 -2.315459 1 C s 51 1.551479 2 Cl s
# 98 1.551536 4 Cl s 34 1.502829 2 Cl s
# 81 1.503116 4 Cl s 13 1.337876 1 C pz
#
# Vector 62 Occ=0.000000D+00 E= 9.029117D-01
# MO Center= -6.6D-01, 1.3D-01, -3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.801710 2 Cl s 82 -3.805195 4 Cl s
# 13 2.019715 1 C pz 51 -1.270726 2 Cl s
# 98 1.271742 4 Cl s 34 -1.263893 2 Cl s
# 81 1.264976 4 Cl s 48 -1.030591 2 Cl px
# 28 -1.019019 1 C dyz 64 -0.969675 2 Cl dyy
#
# Vector 63 Occ=0.000000D+00 E= 1.013604D+00
# MO Center= -5.3D-01, 2.0D-01, -3.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.724840 1 C s 35 -4.073678 2 Cl s
# 82 -4.076253 4 Cl s 14 -3.767428 1 C s
# 25 -2.046255 1 C dxy 68 -1.874132 3 H s
# 6 -1.530700 1 C s 34 1.354341 2 Cl s
# 81 1.355095 4 Cl s 24 -1.248782 1 C dxx
#
# Vector 64 Occ=0.000000D+00 E= 1.114106D+00
# MO Center= -5.0D-01, 2.3D-01, -2.9D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.537645 1 C s 35 -4.559482 2 Cl s
# 82 -4.554498 4 Cl s 14 -4.024135 1 C s
# 27 -2.734238 1 C dyy 6 -2.081874 1 C s
# 51 1.904869 2 Cl s 98 1.903411 4 Cl s
# 11 1.804814 1 C px 12 -1.318348 1 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.155092D+00
# MO Center= -5.2D-01, 3.5D-01, -3.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.059405 2 Cl s 82 -5.065098 4 Cl s
# 13 4.261670 1 C pz 11 -1.965829 1 C px
# 26 1.653285 1 C dxz 97 1.633627 4 Cl pz
# 48 -1.395451 2 Cl px 34 -1.357753 2 Cl s
# 81 1.358950 4 Cl s 51 -1.106845 2 Cl s
#
# Vector 66 Occ=0.000000D+00 E= 1.203049D+00
# MO Center= -4.0D-01, 6.2D-02, -2.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.538020 1 C s 26 -2.522383 1 C dxz
# 35 -2.329691 2 Cl s 82 -2.326989 4 Cl s
# 68 2.213418 3 H s 24 -2.134419 1 C dxx
# 6 -2.060848 1 C s 27 -2.057422 1 C dyy
# 69 -1.518621 3 H s 28 1.435203 1 C dyz
#
# Vector 67 Occ=0.000000D+00 E= 1.293533D+00
# MO Center= -7.6D-01, 3.3D-01, -4.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 1.959843 1 C dyz 26 -1.794954 1 C dxz
# 29 -1.770492 1 C dzz 25 -1.720647 1 C dxy
# 76 -1.285156 3 H pz 24 1.208449 1 C dxx
# 63 1.101171 2 Cl dxz 113 1.097223 4 Cl dzz
# 94 -0.998849 4 Cl pz 13 -0.876610 1 C pz
#
# Vector 68 Occ=0.000000D+00 E= 1.370978D+00
# MO Center= -7.1D-01, 1.8D-01, -3.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.819360 1 C s 68 4.333614 3 H s
# 6 -4.094462 1 C s 29 -3.422772 1 C dzz
# 24 -3.238810 1 C dxx 27 -3.175021 1 C dyy
# 25 2.162970 1 C dxy 69 2.074493 3 H s
# 75 -1.986574 3 H py 74 1.649840 3 H px
#
# Vector 69 Occ=0.000000D+00 E= 1.447820D+00
# MO Center= -1.1D+00, 6.5D-01, -6.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.797974 1 C s 29 -3.016011 1 C dzz
# 14 -2.875466 1 C s 69 -2.602280 3 H s
# 68 -2.501513 3 H s 24 -2.295299 1 C dxx
# 27 -1.895779 1 C dyy 11 -1.460303 1 C px
# 12 1.416787 1 C py 70 1.415822 3 H s
#
# Vector 70 Occ=0.000000D+00 E= 1.734313D+00
# MO Center= 1.4D-01, -7.9D-02, 8.3D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.658858 2 Cl s 82 -11.657411 4 Cl s
# 51 -5.277941 2 Cl s 98 5.278459 4 Cl s
# 61 -3.626609 2 Cl dxx 64 -3.614415 2 Cl dyy
# 113 3.626269 4 Cl dzz 111 3.603340 4 Cl dyy
# 66 -3.576128 2 Cl dzz 108 3.585793 4 Cl dxx
#
# Vector 71 Occ=0.000000D+00 E= 1.754295D+00
# MO Center= 1.1D-01, -6.9D-02, 6.5D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.344506 2 Cl s 82 11.348560 4 Cl s
# 14 7.278837 1 C s 10 -5.483480 1 C s
# 51 -4.572185 2 Cl s 98 -4.574825 4 Cl s
# 113 -3.668111 4 Cl dzz 61 -3.582481 2 Cl dxx
# 66 -3.564064 2 Cl dzz 64 -3.474531 2 Cl dyy
#
# Vector 72 Occ=0.000000D+00 E= 2.207854D+00
# MO Center= 3.6D-02, -4.4D-02, 2.7D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 -1.300668 2 Cl py 93 -1.260063 4 Cl py
# 43 1.219674 2 Cl py 90 1.178487 4 Cl py
# 49 0.734745 2 Cl py 96 0.724253 4 Cl py
# 92 -0.629558 4 Cl px 14 -0.594122 1 C s
# 89 0.592855 4 Cl px 45 -0.548784 2 Cl px
#
# Vector 73 Occ=0.000000D+00 E= 2.225506D+00
# MO Center= 1.4D-01, -8.1D-02, 8.1D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.417570 4 Cl px 89 1.309603 4 Cl px
# 47 1.028551 2 Cl pz 95 0.921253 4 Cl px
# 44 -0.903896 2 Cl pz 45 0.833602 2 Cl px
# 42 -0.828735 2 Cl px 46 0.671043 2 Cl py
# 48 -0.648694 2 Cl px 50 -0.594679 2 Cl pz
#
# Vector 74 Occ=0.000000D+00 E= 2.261189D+00
# MO Center= 2.3D-01, -5.1D-02, 1.2D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.398675 4 Cl py 90 -1.247881 4 Cl py
# 46 -1.079732 2 Cl py 43 1.000961 2 Cl py
# 47 0.980716 2 Cl pz 44 -0.819598 2 Cl pz
# 96 -0.819353 4 Cl py 49 0.667943 2 Cl py
# 50 -0.540178 2 Cl pz 103 -0.498409 4 Cl dxy
#
# Vector 75 Occ=0.000000D+00 E= 2.273198D+00
# MO Center= 1.1D-01, -4.7D-02, 5.9D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.182623 4 Cl px 47 1.074669 2 Cl pz
# 89 -1.070335 4 Cl px 44 -1.015959 2 Cl pz
# 14 -0.774382 1 C s 68 0.716430 3 H s
# 45 0.696436 2 Cl px 50 -0.675853 2 Cl pz
# 95 -0.677623 4 Cl px 93 -0.603946 4 Cl py
#
# Vector 76 Occ=0.000000D+00 E= 2.311286D+00
# MO Center= 9.1D-02, -8.9D-02, 6.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.187151 4 Cl pz 45 -1.025790 2 Cl px
# 91 -0.992598 4 Cl pz 42 0.866665 2 Cl px
# 46 0.646700 2 Cl py 97 -0.616818 4 Cl pz
# 57 -0.597301 2 Cl dxz 13 0.562990 1 C pz
# 43 -0.551048 2 Cl py 48 0.509286 2 Cl px
#
# Vector 77 Occ=0.000000D+00 E= 2.328665D+00
# MO Center= 8.9D-02, -4.2D-02, 5.0D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.802874 1 C s 68 1.232813 3 H s
# 103 0.850819 4 Cl dxy 45 0.819686 2 Cl px
# 94 0.697343 4 Cl pz 42 -0.678538 2 Cl px
# 56 0.648802 2 Cl dxy 91 -0.571817 4 Cl pz
# 109 -0.565708 4 Cl dxy 69 -0.562691 3 H s
#
# Vector 78 Occ=0.000000D+00 E= 2.339814D+00
# MO Center= 1.7D-01, -1.1D-01, 1.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.899607 2 Cl dyz 103 0.675359 4 Cl dxy
# 65 -0.615545 2 Cl dyz 105 -0.582027 4 Cl dyy
# 102 0.525544 4 Cl dxx 68 0.507507 3 H s
# 109 -0.453919 4 Cl dxy 111 0.422460 4 Cl dyy
# 56 0.409278 2 Cl dxy 57 0.409911 2 Cl dxz
#
# Vector 79 Occ=0.000000D+00 E= 2.341990D+00
# MO Center= 4.9D-02, -3.9D-02, 1.9D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.149818 2 Cl dyz 103 -0.928976 4 Cl dxy
# 65 -0.744809 2 Cl dyz 109 0.615071 4 Cl dxy
# 46 0.446618 2 Cl py 93 -0.441491 4 Cl py
# 105 0.426753 4 Cl dyy 102 -0.394290 4 Cl dxx
# 57 0.389754 2 Cl dxz 43 -0.387784 2 Cl py
#
# Vector 80 Occ=0.000000D+00 E= 2.358431D+00
# MO Center= 7.4D-02, -6.8D-02, 5.0D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.883422 4 Cl pz 51 0.872763 2 Cl s
# 98 -0.872502 4 Cl s 17 0.774456 1 C pz
# 47 -0.722099 2 Cl pz 103 -0.677762 4 Cl dxy
# 91 0.624209 4 Cl pz 57 -0.581264 2 Cl dxz
# 45 0.570679 2 Cl px 56 0.541901 2 Cl dxy
#
# Vector 81 Occ=0.000000D+00 E= 2.409423D+00
# MO Center= -6.3D-02, 9.7D-02, -5.3D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.421879 1 C s 35 -0.998044 2 Cl s
# 82 -0.998130 4 Cl s 68 -0.985042 3 H s
# 94 -0.926211 4 Cl pz 57 -0.891312 2 Cl dxz
# 70 0.754275 3 H s 45 -0.736404 2 Cl px
# 91 0.692310 4 Cl pz 69 0.679093 3 H s
#
# Vector 82 Occ=0.000000D+00 E= 2.444473D+00
# MO Center= 8.5D-02, -7.3D-02, 5.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.130857 4 Cl dyz 112 -1.039840 4 Cl dyz
# 56 -0.871646 2 Cl dxy 62 0.774462 2 Cl dxy
# 28 -0.733782 1 C dyz 104 0.625469 4 Cl dxz
# 110 -0.519552 4 Cl dxz 59 0.473867 2 Cl dyz
# 61 0.473713 2 Cl dxx 55 -0.469915 2 Cl dxx
#
# Vector 83 Occ=0.000000D+00 E= 2.483371D+00
# MO Center= 6.5D-02, -4.1D-02, 3.9D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.013305 4 Cl dyz 112 -0.885982 4 Cl dyz
# 104 0.875242 4 Cl dxz 110 -0.833249 4 Cl dxz
# 59 -0.818871 2 Cl dyz 65 0.707618 2 Cl dyz
# 10 -0.702917 1 C s 12 -0.594635 1 C py
# 61 -0.549084 2 Cl dxx 55 0.525263 2 Cl dxx
#
# Vector 84 Occ=0.000000D+00 E= 2.502743D+00
# MO Center= 3.0D-02, -2.4D-02, 1.8D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.811493 3 H s 35 -1.701681 2 Cl s
# 82 -1.703667 4 Cl s 10 1.633676 1 C s
# 66 0.927136 2 Cl dzz 56 -0.758806 2 Cl dxy
# 69 -0.724360 3 H s 6 -0.711969 1 C s
# 108 0.708128 4 Cl dxx 62 0.681422 2 Cl dxy
#
# Vector 85 Occ=0.000000D+00 E= 2.521596D+00
# MO Center= 1.2D-01, -4.4D-02, 6.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.015111 4 Cl dxz 110 -0.859323 4 Cl dxz
# 35 -0.748661 2 Cl s 82 0.747437 4 Cl s
# 63 0.708303 2 Cl dxz 57 -0.677970 2 Cl dxz
# 60 0.671108 2 Cl dzz 106 -0.671438 4 Cl dyz
# 112 0.640901 4 Cl dyz 64 0.575839 2 Cl dyy
#
# Vector 86 Occ=0.000000D+00 E= 2.660243D+00
# MO Center= -4.6D-01, 2.3D-01, -2.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.185112 1 C s 35 -1.312690 2 Cl s
# 82 -1.304652 4 Cl s 14 -1.274349 1 C s
# 8 -1.132755 1 C py 4 0.900439 1 C py
# 7 -0.882795 1 C px 12 0.751573 1 C py
# 3 0.741754 1 C px 11 0.599393 1 C px
#
# Vector 87 Occ=0.000000D+00 E= 2.691111D+00
# MO Center= -6.8D-02, -3.1D-02, -2.5D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.877540 2 Cl s 82 -4.879084 4 Cl s
# 13 2.376325 1 C pz 111 1.322089 4 Cl dyy
# 34 -1.261697 2 Cl s 81 1.262229 4 Cl s
# 108 1.254016 4 Cl dxx 64 -1.122231 2 Cl dyy
# 11 -1.096357 1 C px 94 1.080089 4 Cl pz
#
# Vector 88 Occ=0.000000D+00 E= 2.734558D+00
# MO Center= -5.3D-01, 2.3D-01, -3.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.247066 3 H s 35 -2.805945 2 Cl s
# 82 -2.806293 4 Cl s 10 2.008172 1 C s
# 11 1.662976 1 C px 12 -1.432513 1 C py
# 13 1.108452 1 C pz 67 -1.104819 3 H s
# 6 -1.084060 1 C s 70 -1.063406 3 H s
#
# Vector 89 Occ=0.000000D+00 E= 2.968484D+00
# MO Center= -4.7D-01, 2.3D-01, -2.7D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.065238 3 H s 10 -2.576203 1 C s
# 35 2.510756 2 Cl s 82 2.512518 4 Cl s
# 94 -1.964683 4 Cl pz 29 -1.890393 1 C dzz
# 45 -1.549237 2 Cl px 6 -1.540746 1 C s
# 14 1.492779 1 C s 25 1.099272 1 C dxy
#
# Vector 90 Occ=0.000000D+00 E= 3.170912D+00
# MO Center= -7.2D-01, 3.3D-01, -4.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.943212 3 H s 10 -2.516545 1 C s
# 25 1.673949 1 C dxy 14 1.539134 1 C s
# 35 1.445007 2 Cl s 82 1.446128 4 Cl s
# 19 -1.305205 1 C dxy 28 1.008340 1 C dyz
# 26 -0.929429 1 C dxz 7 0.796171 1 C px
#
# Vector 91 Occ=0.000000D+00 E= 3.207895D+00
# MO Center= -5.3D-01, 1.6D-01, -2.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 2.007610 1 C pz 94 1.703925 4 Cl pz
# 45 -1.340602 2 Cl px 26 1.280705 1 C dxz
# 13 1.204039 1 C pz 5 -1.132976 1 C pz
# 113 -1.126383 4 Cl dzz 29 1.031928 1 C dzz
# 63 -0.949842 2 Cl dxz 7 -0.926880 1 C px
#
# Vector 92 Occ=0.000000D+00 E= 3.247341D+00
# MO Center= -6.6D-01, 2.7D-01, -3.7D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.192469 3 H s 6 -1.268170 1 C s
# 27 -1.254400 1 C dyy 11 1.089101 1 C px
# 10 1.064971 1 C s 35 -1.021587 2 Cl s
# 82 -1.021700 4 Cl s 29 -0.904819 1 C dzz
# 20 -0.802644 1 C dxz 18 -0.751385 1 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 3.285303D+00
# MO Center= -6.3D-01, 2.2D-01, -3.4D-01, r^2= 8.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.464343 1 C dyz 28 -1.147616 1 C dyz
# 20 0.912883 1 C dxz 35 -0.914523 2 Cl s
# 82 0.914895 4 Cl s 26 -0.813148 1 C dxz
# 13 -0.602448 1 C pz 18 -0.442566 1 C dxx
# 19 -0.437015 1 C dxy 24 0.405457 1 C dxx
#
# Vector 94 Occ=0.000000D+00 E= 3.394495D+00
# MO Center= -6.4D-01, 2.3D-01, -3.5D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.475841 3 H s 7 2.065998 1 C px
# 8 -2.071939 1 C py 6 -1.857650 1 C s
# 10 1.619408 1 C s 27 -1.464969 1 C dyy
# 9 1.447258 1 C pz 26 -1.409861 1 C dxz
# 28 1.345438 1 C dyz 75 -1.321734 3 H py
#
# Vector 95 Occ=0.000000D+00 E= 3.466356D+00
# MO Center= -5.5D-01, 1.8D-01, -2.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.319532 1 C s 6 -1.683557 1 C s
# 68 1.601047 3 H s 82 -1.391648 4 Cl s
# 35 -1.378818 2 Cl s 24 -1.283074 1 C dxx
# 27 -1.197775 1 C dyy 113 1.122923 4 Cl dzz
# 20 1.008352 1 C dxz 26 -0.948852 1 C dxz
#
# Vector 96 Occ=0.000000D+00 E= 3.475530D+00
# MO Center= -5.8D-01, 1.9D-01, -3.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.723219 2 Cl s 82 -1.714508 4 Cl s
# 20 -0.971014 1 C dxz 113 0.840192 4 Cl dzz
# 34 0.834084 2 Cl s 81 -0.831724 4 Cl s
# 26 0.803248 1 C dxz 51 -0.783287 2 Cl s
# 23 -0.778639 1 C dzz 98 0.780486 4 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 3.921651D+00
# MO Center= -1.2D+00, 8.1D-01, -7.3D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.843037 3 H px 72 0.812936 3 H py
# 74 -0.706496 3 H px 75 -0.667803 3 H py
# 14 0.638934 1 C s 10 0.497590 1 C s
# 24 -0.397809 1 C dxx 26 -0.374297 1 C dxz
# 51 -0.371421 2 Cl s 98 -0.371761 4 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 3.992619D+00
# MO Center= -1.1D+00, 7.8D-01, -7.1D-01, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 -1.179423 2 Cl s 81 1.180703 4 Cl s
# 13 1.123239 1 C pz 73 1.062668 3 H pz
# 76 -1.057122 3 H pz 28 0.664870 1 C dyz
# 22 -0.536698 1 C dyz 11 -0.518431 1 C px
# 71 -0.490781 3 H px 74 0.488195 3 H px
#
# Vector 99 Occ=0.000000D+00 E= 4.465178D+00
# MO Center= 5.7D-02, -2.6D-02, 3.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.633371 2 Cl s 82 7.631284 4 Cl s
# 34 4.800793 2 Cl s 81 4.798844 4 Cl s
# 14 3.718122 1 C s 113 -3.135173 4 Cl dzz
# 61 -3.062116 2 Cl dxx 66 -3.063699 2 Cl dzz
# 108 -2.989558 4 Cl dxx 64 -2.971009 2 Cl dyy
#
# Vector 100 Occ=0.000000D+00 E= 4.539603D+00
# MO Center= 7.6D-02, -4.4D-02, 4.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.234116 2 Cl s 82 -8.236666 4 Cl s
# 34 4.623945 2 Cl s 81 -4.624923 4 Cl s
# 108 3.102916 4 Cl dxx 111 3.111187 4 Cl dyy
# 64 -3.082538 2 Cl dyy 66 -3.034331 2 Cl dzz
# 61 -2.968167 2 Cl dxx 51 -2.871531 2 Cl s
#
# Vector 101 Occ=0.000000D+00 E= 4.758304D+00
# MO Center= -9.8D-01, 6.4D-01, -6.0D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 -1.766121 2 Cl s 82 -1.768649 4 Cl s
# 10 1.717860 1 C s 69 -1.257280 3 H s
# 34 -1.126484 2 Cl s 81 -1.127590 4 Cl s
# 19 0.954699 1 C dxy 72 -0.857265 3 H py
# 71 0.743235 3 H px 22 0.727861 1 C dyz
#
# Vector 102 Occ=0.000000D+00 E= 8.633913D+00
# MO Center= -6.2D-01, 1.8D-01, -3.3D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.643749 1 C s 10 6.457526 1 C s
# 18 -3.191244 1 C dxx 21 -3.184437 1 C dyy
# 23 -3.195978 1 C dzz 24 -2.459112 1 C dxx
# 27 -2.462398 1 C dyy 29 -2.467507 1 C dzz
# 2 -1.818725 1 C s 14 -1.619724 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.427744D+01
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.476609 2 Cl s 81 3.477143 4 Cl s
# 35 3.408821 2 Cl s 82 3.409786 4 Cl s
# 32 -2.220960 2 Cl s 79 -2.221347 4 Cl s
# 55 -1.835987 2 Cl dxx 58 -1.835383 2 Cl dyy
# 60 -1.834366 2 Cl dzz 102 -1.834262 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.431005D+01
# MO Center= 1.2D-01, -6.7D-02, 6.9D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.583640 2 Cl s 82 -3.583325 4 Cl s
# 34 3.459123 2 Cl s 81 -3.458495 4 Cl s
# 32 -2.222745 2 Cl s 79 2.222360 4 Cl s
# 55 -1.852256 2 Cl dxx 58 -1.847087 2 Cl dyy
# 60 -1.849120 2 Cl dzz 107 1.856038 4 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.577905D+01
# MO Center= 1.2D-01, -6.9D-02, 7.2D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.251674 2 Cl py 37 2.229649 2 Cl py
# 87 2.223838 4 Cl py 84 2.202078 4 Cl py
# 43 -1.582681 2 Cl py 90 -1.563027 4 Cl py
# 86 0.974562 4 Cl px 83 0.965040 4 Cl px
# 39 0.921493 2 Cl px 36 0.912472 2 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.580552D+01
# MO Center= 1.2D-01, -6.9D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.338288 4 Cl px 83 2.315930 4 Cl px
# 89 -1.646749 4 Cl px 41 -1.558291 2 Cl pz
# 38 -1.543346 2 Cl pz 39 -1.536819 2 Cl px
# 36 -1.522163 2 Cl px 44 1.097614 2 Cl pz
# 42 1.081929 2 Cl px 40 -1.066421 2 Cl py
#
# Vector 107 Occ=0.000000D+00 E= 2.588343D+01
# MO Center= 1.2D-01, -6.5D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.348588 4 Cl py 84 2.327922 4 Cl py
# 40 -1.973195 2 Cl py 37 -1.955753 2 Cl py
# 90 -1.665563 4 Cl py 41 1.431953 2 Cl pz
# 38 1.419435 2 Cl pz 43 1.397463 2 Cl py
# 44 -1.017971 2 Cl pz 93 0.897406 4 Cl py
#
# Vector 108 Occ=0.000000D+00 E= 2.599146D+01
# MO Center= 1.2D-01, -6.9D-02, 7.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.241568 4 Cl px 83 2.224106 4 Cl px
# 41 1.935249 2 Cl pz 38 1.920015 2 Cl pz
# 89 -1.603202 4 Cl px 39 1.396255 2 Cl px
# 36 1.385563 2 Cl px 44 -1.380987 2 Cl pz
# 42 -1.002392 2 Cl px 87 -0.974838 4 Cl py
#
# Vector 109 Occ=0.000000D+00 E= 2.666685D+01
# MO Center= 1.0D-01, -6.3D-02, 6.0D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.480102 4 Cl pz 88 2.482622 4 Cl pz
# 36 -1.931190 2 Cl px 39 -1.933125 2 Cl px
# 91 -1.892555 4 Cl pz 42 1.473416 2 Cl px
# 94 1.322272 4 Cl pz 38 1.235830 2 Cl pz
# 41 1.237059 2 Cl pz 45 -1.024422 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.735293D+01
# MO Center= 1.1D-01, -6.3D-02, 6.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.535846 4 Cl pz 88 2.524349 4 Cl pz
# 91 -2.005050 4 Cl pz 36 1.852215 2 Cl px
# 39 1.843714 2 Cl px 38 -1.554594 2 Cl pz
# 41 -1.547728 2 Cl pz 94 1.532744 4 Cl pz
# 42 -1.466502 2 Cl px 44 1.225976 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.412529D+01
# MO Center= -6.4D-01, 1.9D-01, -3.4D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.761175 1 C s 6 5.395731 1 C s
# 2 -4.402161 1 C s 29 -2.803549 1 C dzz
# 24 -2.730504 1 C dxx 27 -2.686894 1 C dyy
# 18 -2.660141 1 C dxx 23 -2.666697 1 C dzz
# 21 -2.652626 1 C dyy 1 2.512510 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210560D+02
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.398955 2 Cl s 78 1.399417 4 Cl s
# 32 -1.247639 2 Cl s 79 -1.248053 4 Cl s
# 30 -1.099526 2 Cl s 77 -1.099889 4 Cl s
# 34 0.778584 2 Cl s 81 0.778823 4 Cl s
# 35 0.772444 2 Cl s 82 0.772784 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210811D+02
# MO Center= 1.2D-01, -6.7D-02, 6.9D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.399618 2 Cl s 78 -1.399156 4 Cl s
# 32 -1.249190 2 Cl s 79 1.248778 4 Cl s
# 30 -1.099931 2 Cl s 77 1.099567 4 Cl s
# 35 0.803892 2 Cl s 82 -0.803697 4 Cl s
# 34 0.773209 2 Cl s 81 -0.772945 4 Cl s
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015849D+02
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653933 4 Cl s 77 0.411635 4 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015848D+02
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653933 2 Cl s 30 0.411635 2 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.028487D+01
# MO Center= -6.1D-01, 1.8D-01, -3.3D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565444 1 C s 2 0.454201 1 C s
# 10 0.051822 1 C s 6 0.027846 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.498336D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 8.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.611702 4 Cl s 79 0.500208 4 Cl s
# 78 -0.326929 4 Cl s 77 -0.121643 4 Cl s
# 33 -0.028493 2 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.498303D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 8.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.611699 2 Cl s 32 0.500209 2 Cl s
# 31 -0.326929 2 Cl s 30 -0.121643 2 Cl s
# 80 0.028428 4 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.263017D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.9D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.231995 4 Cl pz 88 0.333142 4 Cl pz
# 91 0.052938 4 Cl pz 83 0.051001 4 Cl px
# 84 0.029802 4 Cl py
#
# Vector 7 Occ=1.000000D+00 E=-7.262984D+00
# MO Center= 7.3D-01, -3.8D-01, -1.2D+00, r^2= 5.9D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.935082 2 Cl px 38 -0.682949 2 Cl pz
# 37 -0.424856 2 Cl py 39 0.252856 2 Cl px
# 41 -0.184676 2 Cl pz 40 -0.114882 2 Cl py
# 42 0.040202 2 Cl px 44 -0.029342 2 Cl pz
#
# Vector 8 Occ=1.000000D+00 E=-7.252842D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.156346 4 Cl px 84 -0.429215 4 Cl py
# 86 0.312584 4 Cl px 87 -0.116024 4 Cl py
# 89 0.048789 4 Cl px 85 -0.037500 4 Cl pz
#
# Vector 9 Occ=1.000000D+00 E=-7.252809D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.023153 2 Cl pz 36 0.666706 2 Cl px
# 41 0.276578 2 Cl pz 39 0.180225 2 Cl px
# 37 -0.177284 2 Cl py 40 -0.047922 2 Cl py
# 44 0.043149 2 Cl pz 42 0.028144 2 Cl px
#
# Vector 10 Occ=1.000000D+00 E=-7.252459D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 1.156523 4 Cl py 83 0.427768 4 Cl px
# 87 0.312634 4 Cl py 86 0.115637 4 Cl px
# 90 0.048876 4 Cl py 85 -0.045723 4 Cl pz
#
# Vector 11 Occ=1.000000D+00 E=-7.252427D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.144803 2 Cl py 36 0.450529 2 Cl px
# 40 0.309466 2 Cl py 39 0.121791 2 Cl px
# 38 -0.095244 2 Cl pz 43 0.048369 2 Cl py
# 41 -0.025746 2 Cl pz
#
# Vector 12 Occ=1.000000D+00 E=-9.172629D-01
# MO Center= -8.7D-02, 2.2D-02, -4.5D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.426463 2 Cl s 81 0.426976 4 Cl s
# 6 0.250537 1 C s 33 -0.237394 2 Cl s
# 80 -0.237681 4 Cl s 35 0.150625 2 Cl s
# 82 0.150833 4 Cl s 32 -0.131032 2 Cl s
# 79 -0.131188 4 Cl s 2 -0.093556 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.527861D-01
# MO Center= 9.0D-03, -2.6D-02, 7.8D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.506404 2 Cl s 81 -0.505946 4 Cl s
# 33 -0.281543 2 Cl s 80 0.281288 4 Cl s
# 35 0.199243 2 Cl s 82 -0.199071 4 Cl s
# 32 -0.155109 2 Cl s 79 0.154966 4 Cl s
# 9 -0.090749 1 C pz 31 0.075841 2 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.284728D-01
# MO Center= -4.0D-01, 2.5D-01, -2.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.409117 1 C s 34 -0.270227 2 Cl s
# 81 -0.270273 4 Cl s 35 -0.168778 2 Cl s
# 82 -0.168796 4 Cl s 68 0.160348 3 H s
# 33 0.151755 2 Cl s 80 0.151777 4 Cl s
# 10 0.139236 1 C s 94 -0.138472 4 Cl pz
#
# Vector 15 Occ=1.000000D+00 E=-4.894245D-01
# MO Center= -3.8D-01, 2.1D-01, -2.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.226636 2 Cl pz 94 -0.212213 4 Cl pz
# 68 -0.209186 3 H s 7 0.174790 1 C px
# 38 -0.146287 2 Cl pz 8 -0.136767 1 C py
# 85 0.136191 4 Cl pz 67 -0.132134 3 H s
# 3 0.122287 1 C px 9 0.113394 1 C pz
#
# Vector 16 Occ=1.000000D+00 E=-4.666264D-01
# MO Center= 8.8D-03, -3.0D-02, 9.1D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.320393 4 Cl pz 45 -0.287882 2 Cl px
# 9 -0.213475 1 C pz 85 -0.207859 4 Cl pz
# 36 0.185331 2 Cl px 91 0.153990 4 Cl pz
# 35 -0.145859 2 Cl s 82 0.145664 4 Cl s
# 42 -0.136699 2 Cl px 97 0.136492 4 Cl pz
#
# Vector 17 Occ=1.000000D+00 E=-3.910635D-01
# MO Center= -4.3D-02, -2.5D-02, -1.4D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.291038 2 Cl py 93 0.264571 4 Cl py
# 92 0.228326 4 Cl px 37 -0.178955 2 Cl py
# 45 0.176224 2 Cl px 84 -0.163276 4 Cl py
# 49 0.159776 2 Cl py 96 0.147369 4 Cl py
# 83 -0.142501 4 Cl px 43 0.132357 2 Cl py
#
# Vector 18 Occ=1.000000D+00 E=-3.433681D-01
# MO Center= 1.1D-02, -1.2D-02, 1.0D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.284835 4 Cl px 45 0.229565 2 Cl px
# 93 -0.230621 4 Cl py 47 0.229346 2 Cl pz
# 46 -0.201109 2 Cl py 95 0.182595 4 Cl px
# 83 -0.177761 4 Cl px 50 0.154353 2 Cl pz
# 96 -0.147773 4 Cl py 36 -0.144693 2 Cl px
#
# Vector 19 Occ=1.000000D+00 E=-3.396766D-01
# MO Center= 9.9D-02, -4.7D-02, 5.3D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -0.399935 4 Cl py 46 0.378135 2 Cl py
# 96 -0.253572 4 Cl py 84 0.247457 4 Cl py
# 49 0.239635 2 Cl py 37 -0.233611 2 Cl py
# 90 -0.187324 4 Cl py 43 0.176769 2 Cl py
# 45 0.122039 2 Cl px 47 -0.093983 2 Cl pz
#
# Vector 20 Occ=1.000000D+00 E=-3.326454D-01
# MO Center= 6.9D-02, -5.7D-02, 4.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -0.394971 4 Cl px 47 0.381419 2 Cl pz
# 95 -0.259405 4 Cl px 50 0.247715 2 Cl pz
# 83 0.241678 4 Cl px 38 -0.237498 2 Cl pz
# 89 -0.183133 4 Cl px 44 0.181151 2 Cl pz
# 45 0.167696 2 Cl px 48 0.114098 2 Cl px
#
# Vector 21 Occ=0.000000D+00 E=-9.781891D-02
# MO Center= -4.9D-01, 1.8D-02, -2.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.388540 1 C py 8 0.279400 1 C py
# 16 0.259917 1 C py 11 0.258227 1 C px
# 4 0.193408 1 C py 10 -0.189725 1 C s
# 96 -0.186128 4 Cl py 7 0.183284 1 C px
# 93 -0.183996 4 Cl py 49 -0.181734 2 Cl py
#
# Vector 22 Occ=0.000000D+00 E=-1.569232D-02
# MO Center= -5.5D-01, 3.7D-01, -3.4D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.558601 1 C s 70 -1.420657 3 H s
# 51 -1.278334 2 Cl s 98 -1.277551 4 Cl s
# 10 1.269548 1 C s 101 0.593242 4 Cl pz
# 52 0.404993 2 Cl px 97 0.368999 4 Cl pz
# 54 -0.362274 2 Cl pz 69 -0.324011 3 H s
#
# Vector 23 Occ=0.000000D+00 E= 9.042526D-04
# MO Center= -5.3D-01, 8.1D-01, -4.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.576352 3 H s 14 1.844921 1 C s
# 51 -1.749813 2 Cl s 98 -1.750328 4 Cl s
# 15 1.397695 1 C px 16 -0.963229 1 C py
# 17 0.874216 1 C pz 101 0.833665 4 Cl pz
# 54 -0.677020 2 Cl pz 52 0.542498 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 2.155984D-02
# MO Center= 1.7D-01, -3.0D-02, 8.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.961690 2 Cl s 98 -2.964818 4 Cl s
# 17 2.329587 1 C pz 101 1.468873 4 Cl pz
# 52 -1.247463 2 Cl px 15 -1.075018 1 C px
# 54 0.658718 2 Cl pz 16 0.553110 1 C py
# 53 0.484007 2 Cl py 99 0.266068 4 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 4.109303D-02
# MO Center= 4.7D-02, -1.1D-01, 4.6D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.044449 1 C s 70 -2.199528 3 H s
# 10 -1.857959 1 C s 51 -1.326222 2 Cl s
# 98 -1.323809 4 Cl s 101 0.867137 4 Cl pz
# 52 0.781995 2 Cl px 53 -0.467162 2 Cl py
# 97 -0.451829 4 Cl pz 48 -0.413790 2 Cl px
#
# Vector 26 Occ=0.000000D+00 E= 5.901656D-02
# MO Center= -2.4D-01, 1.6D-01, -1.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.693505 1 C s 51 -1.208779 2 Cl s
# 98 -1.208808 4 Cl s 15 0.986978 1 C px
# 100 0.569912 4 Cl py 17 0.466145 1 C pz
# 53 0.465459 2 Cl py 52 0.453408 2 Cl px
# 49 -0.276367 2 Cl py 70 0.271608 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 6.773093D-02
# MO Center= -7.6D-01, 3.0D-01, -4.2D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 0.879264 1 C pz 13 -0.568828 1 C pz
# 99 -0.570651 4 Cl px 51 0.559418 2 Cl s
# 98 -0.560501 4 Cl s 54 0.556483 2 Cl pz
# 97 -0.431768 4 Cl pz 50 -0.426754 2 Cl pz
# 15 -0.405373 1 C px 35 -0.372897 2 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.698022D-02
# MO Center= 3.1D-02, -9.4D-02, 3.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.961835 1 C s 51 -3.977389 2 Cl s
# 98 -3.977678 4 Cl s 15 2.847344 1 C px
# 17 1.573269 1 C pz 54 -1.394220 2 Cl pz
# 99 -1.166816 4 Cl px 10 -1.097486 1 C s
# 16 -1.091057 1 C py 100 0.590817 4 Cl py
#
# Vector 29 Occ=0.000000D+00 E= 9.180769D-02
# MO Center= 1.7D-02, -2.9D-01, 7.5D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 1.297874 2 Cl py 100 -1.175266 4 Cl py
# 99 -0.588650 4 Cl px 49 -0.515120 2 Cl py
# 96 0.438534 4 Cl py 17 -0.389836 1 C pz
# 52 0.350063 2 Cl px 101 0.335295 4 Cl pz
# 51 -0.271052 2 Cl s 98 0.270664 4 Cl s
#
# Vector 30 Occ=0.000000D+00 E= 9.639499D-02
# MO Center= -1.8D-01, 2.4D-01, -1.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.976987 1 C pz 51 1.877699 2 Cl s
# 98 -1.869330 4 Cl s 15 -0.916043 1 C px
# 97 0.819500 4 Cl pz 48 -0.773276 2 Cl px
# 101 -0.714263 4 Cl pz 54 -0.670530 2 Cl pz
# 13 0.648180 1 C pz 52 0.512828 2 Cl px
#
# Vector 31 Occ=0.000000D+00 E= 9.811150D-02
# MO Center= -8.0D-02, 3.7D-01, -1.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.471813 1 C s 51 -3.344516 2 Cl s
# 98 -3.353965 4 Cl s 70 2.130011 3 H s
# 15 2.119208 1 C px 10 1.164178 1 C s
# 17 1.003265 1 C pz 100 -0.769974 4 Cl py
# 53 -0.704863 2 Cl py 50 -0.660978 2 Cl pz
#
# Vector 32 Occ=0.000000D+00 E= 1.078587D-01
# MO Center= -8.1D-01, -5.5D-01, -2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 1.889882 1 C px 53 -1.339145 2 Cl py
# 16 1.199338 1 C py 100 -0.978783 4 Cl py
# 99 -0.903891 4 Cl px 70 0.882992 3 H s
# 51 -0.867147 2 Cl s 98 -0.866178 4 Cl s
# 69 0.829496 3 H s 101 0.778518 4 Cl pz
#
# Vector 33 Occ=0.000000D+00 E= 1.221564D-01
# MO Center= 5.7D-01, -2.5D-01, 3.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.830540 1 C pz 99 1.863839 4 Cl px
# 54 -1.681186 2 Cl pz 15 -1.308110 1 C px
# 51 1.251060 2 Cl s 98 -1.246170 4 Cl s
# 52 -1.050722 2 Cl px 100 -0.747860 4 Cl py
# 16 0.672986 1 C py 48 0.498314 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.307183D-01
# MO Center= -1.4D+00, 1.2D+00, -9.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 7.198234 3 H s 16 -3.786461 1 C py
# 51 -3.267980 2 Cl s 98 -3.267904 4 Cl s
# 15 3.197804 1 C px 14 -2.377692 1 C s
# 17 2.375859 1 C pz 10 1.710275 1 C s
# 54 -1.059359 2 Cl pz 35 1.024360 2 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.431474D-01
# MO Center= -1.3D-01, -2.4D-02, -5.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.745943 1 C s 51 -11.280452 2 Cl s
# 98 -11.280587 4 Cl s 101 4.023044 4 Cl pz
# 52 3.053715 2 Cl px 15 2.680967 1 C px
# 70 -2.437240 3 H s 54 -2.210413 2 Cl pz
# 35 2.188795 2 Cl s 82 2.188670 4 Cl s
#
# Vector 36 Occ=0.000000D+00 E= 1.757529D-01
# MO Center= -7.1D-01, 3.4D-01, -4.1D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 -4.449784 3 H s 16 4.101487 1 C py
# 70 -3.674401 3 H s 15 -2.645799 1 C px
# 10 2.617830 1 C s 98 2.549037 4 Cl s
# 51 2.357185 2 Cl s 17 -2.270076 1 C pz
# 14 1.415584 1 C s 100 -1.139803 4 Cl py
#
# Vector 37 Occ=0.000000D+00 E= 1.761033D-01
# MO Center= -4.8D-01, 1.4D-01, -2.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 13.958272 2 Cl s 98 -13.930832 4 Cl s
# 17 8.434944 1 C pz 101 4.352049 4 Cl pz
# 52 -4.028054 2 Cl px 15 -3.918345 1 C px
# 35 -3.151373 2 Cl s 82 3.144892 4 Cl s
# 16 2.033757 1 C py 53 1.586718 2 Cl py
#
# Vector 38 Occ=0.000000D+00 E= 3.403902D-01
# MO Center= 5.5D-02, 3.9D-03, 2.3D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.768245 1 C s 69 -2.422242 3 H s
# 51 -2.141713 2 Cl s 98 -2.141480 4 Cl s
# 10 1.770873 1 C s 35 1.679605 2 Cl s
# 82 1.680371 4 Cl s 16 1.464046 1 C py
# 101 1.394110 4 Cl pz 52 1.174854 2 Cl px
#
# Vector 39 Occ=0.000000D+00 E= 3.626465D-01
# MO Center= -6.1D-02, 1.4D-01, -6.3D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.554159 2 Cl s 82 -1.553674 4 Cl s
# 97 1.139346 4 Cl pz 101 -1.136512 4 Cl pz
# 54 -1.097401 2 Cl pz 48 -0.862587 2 Cl px
# 17 0.833650 1 C pz 50 0.784688 2 Cl pz
# 52 0.629994 2 Cl px 51 -0.536042 2 Cl s
#
# Vector 40 Occ=0.000000D+00 E= 3.753099D-01
# MO Center= -5.0D-02, -1.3D-01, 6.7D-03, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.822940 2 Cl s 82 -0.822422 4 Cl s
# 54 -0.748476 2 Cl pz 97 0.733593 4 Cl pz
# 17 0.700393 1 C pz 101 -0.688514 4 Cl pz
# 49 0.582860 2 Cl py 50 0.567971 2 Cl pz
# 99 0.548842 4 Cl px 53 -0.466825 2 Cl py
#
# Vector 41 Occ=0.000000D+00 E= 3.859784D-01
# MO Center= -1.9D-02, -1.5D-01, 2.7D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.083093 1 C s 14 -6.215019 1 C s
# 6 -3.313059 1 C s 51 2.048264 2 Cl s
# 98 2.046188 4 Cl s 24 -1.814568 1 C dxx
# 97 1.762479 4 Cl pz 27 -1.748083 1 C dyy
# 29 -1.653701 1 C dzz 35 -1.574570 2 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.110326D-01
# MO Center= 6.3D-03, -4.4D-02, 1.2D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 -1.292711 2 Cl s 82 -1.292123 4 Cl s
# 14 -1.280987 1 C s 10 1.273747 1 C s
# 70 1.264560 3 H s 97 1.164362 4 Cl pz
# 15 1.112695 1 C px 48 0.984413 2 Cl px
# 16 -0.765516 1 C py 52 -0.720681 2 Cl px
#
# Vector 43 Occ=0.000000D+00 E= 4.196378D-01
# MO Center= 2.1D-02, -1.9D-02, 1.5D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.721075 1 C pz 97 1.620265 4 Cl pz
# 50 1.148169 2 Cl pz 48 -1.084390 2 Cl px
# 98 -1.051869 4 Cl s 51 1.045329 2 Cl s
# 11 -0.794316 1 C px 63 -0.625359 2 Cl dxz
# 109 -0.477193 4 Cl dxy 49 0.449612 2 Cl py
#
# Vector 44 Occ=0.000000D+00 E= 4.224145D-01
# MO Center= -3.0D-02, -1.9D-01, 3.1D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.011204 1 C s 70 2.212362 3 H s
# 16 -2.011072 1 C py 69 1.589468 3 H s
# 51 -1.558152 2 Cl s 98 -1.558854 4 Cl s
# 35 1.528814 2 Cl s 82 1.527770 4 Cl s
# 15 1.423903 1 C px 6 -1.341750 1 C s
#
# Vector 45 Occ=0.000000D+00 E= 4.318903D-01
# MO Center= 3.4D-01, 2.4D-01, 1.0D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.786842 2 Cl s 82 1.784765 4 Cl s
# 70 1.481503 3 H s 10 1.310315 1 C s
# 69 1.191803 3 H s 95 1.126177 4 Cl px
# 15 1.001682 1 C px 49 0.990762 2 Cl py
# 14 -0.981473 1 C s 51 -0.952557 2 Cl s
#
# Vector 46 Occ=0.000000D+00 E= 4.321974D-01
# MO Center= 2.0D-01, -2.2D-02, 9.5D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.126755 1 C s 51 -2.817143 2 Cl s
# 98 -2.813726 4 Cl s 69 -2.252662 3 H s
# 70 -2.196914 3 H s 10 1.506150 1 C s
# 48 1.245158 2 Cl px 16 1.219686 1 C py
# 97 0.946316 4 Cl pz 95 0.899677 4 Cl px
#
# Vector 47 Occ=0.000000D+00 E= 4.363151D-01
# MO Center= 2.8D-01, -1.1D-01, 1.5D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.198867 2 Cl px 95 -1.070316 4 Cl px
# 49 -1.053287 2 Cl py 96 0.988666 4 Cl py
# 13 -0.980228 1 C pz 99 0.960313 4 Cl px
# 97 -0.903510 4 Cl pz 52 -0.891542 2 Cl px
# 17 0.860063 1 C pz 35 -0.854174 2 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 4.444754D-01
# MO Center= 1.3D-01, -8.6D-02, 7.9D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.151616 2 Cl px 95 -1.031271 4 Cl px
# 99 0.852993 4 Cl px 52 -0.807148 2 Cl px
# 65 -0.741564 2 Cl dyz 97 -0.526105 4 Cl pz
# 13 -0.520658 1 C pz 109 0.487653 4 Cl dxy
# 96 -0.478381 4 Cl py 92 0.420515 4 Cl px
#
# Vector 49 Occ=0.000000D+00 E= 4.732152D-01
# MO Center= -3.7D-01, 1.3D-01, -2.0D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.538976 1 C s 51 -3.476285 2 Cl s
# 98 -3.478690 4 Cl s 70 3.009634 3 H s
# 15 2.160990 1 C px 16 -1.798483 1 C py
# 6 -1.765703 1 C s 69 1.728116 3 H s
# 35 1.543476 2 Cl s 82 1.542552 4 Cl s
#
# Vector 50 Occ=0.000000D+00 E= 4.866552D-01
# MO Center= 6.4D-02, 1.7D-01, -1.2D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 5.015416 2 Cl s 98 -5.016989 4 Cl s
# 17 2.144576 1 C pz 35 -2.150605 2 Cl s
# 82 2.149378 4 Cl s 13 1.633401 1 C pz
# 101 1.269742 4 Cl pz 97 0.995118 4 Cl pz
# 15 -0.989877 1 C px 52 -0.992522 2 Cl px
#
# Vector 51 Occ=0.000000D+00 E= 4.884473D-01
# MO Center= -2.4D-01, -8.3D-02, -9.2D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.823265 1 C s 10 0.859950 1 C s
# 16 0.778417 1 C py 35 0.709260 2 Cl s
# 82 0.708599 4 Cl s 70 -0.663962 3 H s
# 69 -0.609960 3 H s 68 0.570990 3 H s
# 51 -0.564394 2 Cl s 98 -0.562828 4 Cl s
#
# Vector 52 Occ=0.000000D+00 E= 4.943141D-01
# MO Center= 3.4D-02, -2.7D-01, 7.9D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.224174 2 Cl s 98 -2.225744 4 Cl s
# 49 1.263684 2 Cl py 96 -1.091741 4 Cl py
# 17 0.986463 1 C pz 35 -0.981615 2 Cl s
# 82 0.981958 4 Cl s 52 -0.865211 2 Cl px
# 100 0.713832 4 Cl py 13 0.668316 1 C pz
#
# Vector 53 Occ=0.000000D+00 E= 5.346618D-01
# MO Center= -1.3D+00, 8.8D-01, -8.0D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.808331 1 C s 14 -5.844035 1 C s
# 69 -4.489390 3 H s 6 -2.745264 1 C s
# 51 2.647533 2 Cl s 98 2.648010 4 Cl s
# 35 -2.469839 2 Cl s 82 -2.468426 4 Cl s
# 12 1.755351 1 C py 29 -1.657643 1 C dzz
#
# Vector 54 Occ=0.000000D+00 E= 5.624566D-01
# MO Center= -9.9D-01, -1.4D-02, -4.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.183327 1 C s 35 2.348389 2 Cl s
# 82 2.347350 4 Cl s 51 -2.017762 2 Cl s
# 98 -2.016603 4 Cl s 10 -1.663506 1 C s
# 12 1.260404 1 C py 34 -0.869788 2 Cl s
# 81 -0.869437 4 Cl s 52 0.856932 2 Cl px
#
# Vector 55 Occ=0.000000D+00 E= 6.028118D-01
# MO Center= 7.6D-02, -5.9D-02, 3.7D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.973722 2 Cl s 82 -7.838302 4 Cl s
# 51 -6.416687 2 Cl s 98 6.317603 4 Cl s
# 17 -3.164881 1 C pz 34 -2.903993 2 Cl s
# 81 2.857470 4 Cl s 101 -2.075187 4 Cl pz
# 61 -1.785380 2 Cl dxx 113 1.668265 4 Cl dzz
#
# Vector 56 Occ=0.000000D+00 E= 6.039038D-01
# MO Center= -2.0D-01, 2.6D-01, -1.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.894687 1 C s 82 8.525793 4 Cl s
# 35 8.394815 2 Cl s 10 -6.863616 1 C s
# 98 -6.276159 4 Cl s 51 -6.170712 2 Cl s
# 81 -2.930592 4 Cl s 34 -2.882936 2 Cl s
# 6 2.340172 1 C s 101 2.038622 4 Cl pz
#
# Vector 57 Occ=0.000000D+00 E= 6.682358D-01
# MO Center= -3.8D-01, 2.1D-01, -2.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.130113 2 Cl s 82 -5.131802 4 Cl s
# 51 -4.426970 2 Cl s 98 4.428570 4 Cl s
# 17 -3.016603 1 C pz 13 2.355623 1 C pz
# 34 -1.629496 2 Cl s 81 1.630028 4 Cl s
# 52 1.536791 2 Cl px 15 1.392856 1 C px
#
# Vector 58 Occ=0.000000D+00 E= 7.502968D-01
# MO Center= -4.1D-01, 1.1D-01, -2.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 2.468199 1 C py 68 -2.043882 3 H s
# 35 1.861249 2 Cl s 82 1.861672 4 Cl s
# 70 1.704708 3 H s 16 -1.631877 1 C py
# 51 -1.114391 2 Cl s 98 -1.115339 4 Cl s
# 13 -1.025422 1 C pz 11 -0.949612 1 C px
#
# Vector 59 Occ=0.000000D+00 E= 7.820298D-01
# MO Center= -8.1D-02, -2.4D-02, -3.4D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.942401 1 C s 35 2.792442 2 Cl s
# 82 2.784630 4 Cl s 68 1.543651 3 H s
# 6 -1.365336 1 C s 34 -1.220202 2 Cl s
# 81 -1.217355 4 Cl s 51 -1.153712 2 Cl s
# 98 -1.150242 4 Cl s 11 1.000779 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 8.365918D-01
# MO Center= -1.2D-01, 1.5D-02, -5.8D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.783727 2 Cl s 82 -4.783863 4 Cl s
# 34 -2.017095 2 Cl s 81 2.017429 4 Cl s
# 51 -1.917786 2 Cl s 98 1.918341 4 Cl s
# 111 1.443442 4 Cl dyy 97 1.349805 4 Cl pz
# 64 -1.341185 2 Cl dyy 108 1.333307 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.860391D-01
# MO Center= -4.4D-01, 4.8D-01, -3.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.070705 1 C s 35 -4.815394 2 Cl s
# 82 -4.816270 4 Cl s 11 2.758389 1 C px
# 14 -2.357394 1 C s 51 1.532754 2 Cl s
# 98 1.532778 4 Cl s 34 1.502392 2 Cl s
# 81 1.502693 4 Cl s 6 -1.314101 1 C s
#
# Vector 62 Occ=0.000000D+00 E= 9.212213D-01
# MO Center= -6.9D-01, 1.3D-01, -3.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.075932 2 Cl s 82 -4.079434 4 Cl s
# 13 2.187389 1 C pz 34 -1.339090 2 Cl s
# 51 -1.337705 2 Cl s 81 1.340180 4 Cl s
# 98 1.338679 4 Cl s 48 -1.093206 2 Cl px
# 11 -1.008976 1 C px 64 -1.005352 2 Cl dyy
#
# Vector 63 Occ=0.000000D+00 E= 1.033225D+00
# MO Center= -5.4D-01, 1.9D-01, -3.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.318920 1 C s 35 -3.776298 2 Cl s
# 82 -3.779087 4 Cl s 14 -3.466741 1 C s
# 25 -2.089705 1 C dxy 68 -1.879463 3 H s
# 6 -1.468556 1 C s 34 1.259281 2 Cl s
# 81 1.260089 4 Cl s 24 -1.175719 1 C dxx
#
# Vector 64 Occ=0.000000D+00 E= 1.131527D+00
# MO Center= -5.0D-01, 2.3D-01, -2.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.077473 1 C s 35 -4.313413 2 Cl s
# 82 -4.307309 4 Cl s 14 -3.797269 1 C s
# 27 -2.635607 1 C dyy 6 -1.971738 1 C s
# 51 1.776082 2 Cl s 98 1.774387 4 Cl s
# 11 1.753769 1 C px 12 -1.265751 1 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.164935D+00
# MO Center= -5.1D-01, 3.5D-01, -3.2D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.898508 2 Cl s 82 -4.905027 4 Cl s
# 13 4.171870 1 C pz 11 -1.924083 1 C px
# 26 1.690224 1 C dxz 97 1.598705 4 Cl pz
# 48 -1.355019 2 Cl px 34 -1.310675 2 Cl s
# 81 1.312098 4 Cl s 51 -1.052345 2 Cl s
#
# Vector 66 Occ=0.000000D+00 E= 1.213120D+00
# MO Center= -4.1D-01, 6.8D-02, -2.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.623716 1 C s 26 -2.518279 1 C dxz
# 35 -2.480028 2 Cl s 82 -2.477185 4 Cl s
# 68 2.165812 3 H s 24 -2.086827 1 C dxx
# 6 -2.054813 1 C s 27 -2.064301 1 C dyy
# 69 -1.493013 3 H s 28 1.425200 1 C dyz
#
# Vector 67 Occ=0.000000D+00 E= 1.302107D+00
# MO Center= -7.5D-01, 3.2D-01, -4.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 1.979794 1 C dyz 26 -1.777676 1 C dxz
# 29 -1.766174 1 C dzz 25 -1.724917 1 C dxy
# 76 -1.276108 3 H pz 24 1.199663 1 C dxx
# 63 1.100424 2 Cl dxz 113 1.097138 4 Cl dzz
# 94 -0.995465 4 Cl pz 13 -0.878323 1 C pz
#
# Vector 68 Occ=0.000000D+00 E= 1.378481D+00
# MO Center= -7.1D-01, 2.2D-01, -3.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.487021 3 H s 10 4.312122 1 C s
# 6 -4.014504 1 C s 29 -3.230519 1 C dzz
# 24 -3.113714 1 C dxx 27 -3.075345 1 C dyy
# 25 2.217481 1 C dxy 69 2.200387 3 H s
# 75 -2.050719 3 H py 74 1.706563 3 H px
#
# Vector 69 Occ=0.000000D+00 E= 1.462478D+00
# MO Center= -1.1D+00, 6.1D-01, -6.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.096983 1 C s 29 -3.191412 1 C dzz
# 14 -2.931915 1 C s 24 -2.478361 1 C dxx
# 69 -2.466101 3 H s 68 -2.231811 3 H s
# 27 -2.094569 1 C dyy 6 -1.493590 1 C s
# 70 1.465722 3 H s 11 -1.364992 1 C px
#
# Vector 70 Occ=0.000000D+00 E= 1.736208D+00
# MO Center= 1.4D-01, -7.9D-02, 8.3D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.642402 2 Cl s 82 -11.640670 4 Cl s
# 51 -5.271483 2 Cl s 98 5.271889 4 Cl s
# 61 -3.624334 2 Cl dxx 64 -3.609590 2 Cl dyy
# 113 3.624424 4 Cl dzz 111 3.598364 4 Cl dyy
# 66 -3.573203 2 Cl dzz 108 3.582330 4 Cl dxx
#
# Vector 71 Occ=0.000000D+00 E= 1.758541D+00
# MO Center= 1.1D-01, -6.9D-02, 6.5D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.364518 2 Cl s 82 11.368820 4 Cl s
# 14 7.294723 1 C s 10 -5.621262 1 C s
# 51 -4.570366 2 Cl s 98 -4.573116 4 Cl s
# 113 -3.672697 4 Cl dzz 61 -3.583931 2 Cl dxx
# 66 -3.566502 2 Cl dzz 64 -3.475089 2 Cl dyy
#
# Vector 72 Occ=0.000000D+00 E= 2.215641D+00
# MO Center= 3.7D-02, -4.1D-02, 2.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 -1.309840 2 Cl py 93 -1.268328 4 Cl py
# 43 1.227348 2 Cl py 90 1.187166 4 Cl py
# 49 0.738847 2 Cl py 96 0.728467 4 Cl py
# 92 -0.614273 4 Cl px 89 0.580395 4 Cl px
# 14 -0.549991 1 C s 45 -0.531859 2 Cl px
#
# Vector 73 Occ=0.000000D+00 E= 2.228975D+00
# MO Center= 1.3D-01, -7.8D-02, 7.9D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.436640 4 Cl px 89 1.327349 4 Cl px
# 47 1.103902 2 Cl pz 44 -0.965607 2 Cl pz
# 95 0.933152 4 Cl px 42 -0.807209 2 Cl px
# 45 0.800749 2 Cl px 48 -0.635489 2 Cl px
# 50 -0.635210 2 Cl pz 46 0.590395 2 Cl py
#
# Vector 74 Occ=0.000000D+00 E= 2.265846D+00
# MO Center= 2.3D-01, -4.8D-02, 1.2D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.422999 4 Cl py 90 -1.270701 4 Cl py
# 46 -1.133000 2 Cl py 43 1.047123 2 Cl py
# 47 0.897064 2 Cl pz 96 -0.827410 4 Cl py
# 44 -0.747313 2 Cl pz 49 0.688929 2 Cl py
# 103 -0.504320 4 Cl dxy 50 -0.493301 2 Cl pz
#
# Vector 75 Occ=0.000000D+00 E= 2.275459D+00
# MO Center= 1.1D-01, -5.0D-02, 6.2D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.198744 4 Cl px 47 1.080079 2 Cl pz
# 89 -1.084706 4 Cl px 44 -1.020265 2 Cl pz
# 14 -0.753068 1 C s 68 0.744677 3 H s
# 45 0.713229 2 Cl px 95 -0.687011 4 Cl px
# 50 -0.680797 2 Cl pz 93 -0.597377 4 Cl py
#
# Vector 76 Occ=0.000000D+00 E= 2.313360D+00
# MO Center= 9.5D-02, -8.9D-02, 6.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.203118 4 Cl pz 45 -1.037885 2 Cl px
# 91 -1.003049 4 Cl pz 42 0.874993 2 Cl px
# 46 0.637929 2 Cl py 97 -0.627767 4 Cl pz
# 57 -0.587590 2 Cl dxz 13 0.562607 1 C pz
# 43 -0.542085 2 Cl py 48 0.516754 2 Cl px
#
# Vector 77 Occ=0.000000D+00 E= 2.332810D+00
# MO Center= 7.8D-02, -3.7D-02, 4.4D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.875951 1 C s 68 1.235917 3 H s
# 103 0.840991 4 Cl dxy 45 0.824388 2 Cl px
# 94 0.707486 4 Cl pz 42 -0.681597 2 Cl px
# 56 0.636077 2 Cl dxy 91 -0.579625 4 Cl pz
# 69 -0.574656 3 H s 51 -0.560718 2 Cl s
#
# Vector 78 Occ=0.000000D+00 E= 2.345506D+00
# MO Center= 1.7D-01, -1.1D-01, 1.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.901857 2 Cl dyz 103 0.696031 4 Cl dxy
# 65 -0.621389 2 Cl dyz 105 -0.575430 4 Cl dyy
# 68 0.523622 3 H s 102 0.521552 4 Cl dxx
# 109 -0.468481 4 Cl dxy 56 0.419368 2 Cl dxy
# 111 0.417091 4 Cl dyy 57 0.404895 2 Cl dxz
#
# Vector 79 Occ=0.000000D+00 E= 2.346785D+00
# MO Center= 4.7D-02, -4.0D-02, 1.2D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.147347 2 Cl dyz 103 -0.919347 4 Cl dxy
# 65 -0.743002 2 Cl dyz 109 0.609609 4 Cl dxy
# 93 -0.457805 4 Cl py 46 0.454109 2 Cl py
# 105 0.426088 4 Cl dyy 90 0.398599 4 Cl py
# 43 -0.395295 2 Cl py 57 0.394334 2 Cl dxz
#
# Vector 80 Occ=0.000000D+00 E= 2.361650D+00
# MO Center= 7.3D-02, -7.4D-02, 5.0D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.874684 4 Cl pz 51 0.862273 2 Cl s
# 98 -0.861960 4 Cl s 17 0.765633 1 C pz
# 47 -0.713857 2 Cl pz 103 -0.675768 4 Cl dxy
# 91 0.613123 4 Cl pz 57 -0.598321 2 Cl dxz
# 45 0.574246 2 Cl px 63 0.544671 2 Cl dxz
#
# Vector 81 Occ=0.000000D+00 E= 2.412497D+00
# MO Center= -6.5D-02, 9.4D-02, -5.4D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.508072 1 C s 35 -1.018360 2 Cl s
# 82 -1.018372 4 Cl s 68 -1.000717 3 H s
# 94 -0.910522 4 Cl pz 57 -0.894219 2 Cl dxz
# 70 0.759019 3 H s 45 -0.725634 2 Cl px
# 69 0.681148 3 H s 91 0.678495 4 Cl pz
#
# Vector 82 Occ=0.000000D+00 E= 2.448624D+00
# MO Center= 9.0D-02, -7.2D-02, 5.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.137641 4 Cl dyz 112 -1.046587 4 Cl dyz
# 56 -0.876704 2 Cl dxy 62 0.778897 2 Cl dxy
# 28 -0.738813 1 C dyz 104 0.618405 4 Cl dxz
# 110 -0.514501 4 Cl dxz 61 0.478931 2 Cl dxx
# 55 -0.466762 2 Cl dxx 59 0.468911 2 Cl dyz
#
# Vector 83 Occ=0.000000D+00 E= 2.488163D+00
# MO Center= 7.8D-02, -5.1D-02, 4.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.060812 4 Cl dyz 112 -0.928041 4 Cl dyz
# 104 0.831186 4 Cl dxz 59 -0.822699 2 Cl dyz
# 110 -0.792504 4 Cl dxz 65 0.716678 2 Cl dyz
# 10 -0.708993 1 C s 12 -0.568638 1 C py
# 61 -0.545360 2 Cl dxx 56 0.537498 2 Cl dxy
#
# Vector 84 Occ=0.000000D+00 E= 2.505400D+00
# MO Center= 5.9D-02, -2.8D-02, 3.2D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.807222 3 H s 35 -1.748753 2 Cl s
# 82 -1.750719 4 Cl s 10 1.715259 1 C s
# 66 0.954968 2 Cl dzz 6 -0.730962 1 C s
# 56 -0.732179 2 Cl dxy 104 0.732295 4 Cl dxz
# 108 0.728162 4 Cl dxx 110 -0.723543 4 Cl dxz
#
# Vector 85 Occ=0.000000D+00 E= 2.522637D+00
# MO Center= 1.2D-01, -4.4D-02, 6.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.018979 4 Cl dxz 110 -0.863188 4 Cl dxz
# 35 -0.725455 2 Cl s 82 0.724178 4 Cl s
# 63 0.697987 2 Cl dxz 60 0.674928 2 Cl dzz
# 57 -0.670160 2 Cl dxz 106 -0.664767 4 Cl dyz
# 112 0.636755 4 Cl dyz 64 0.573461 2 Cl dyy
#
# Vector 86 Occ=0.000000D+00 E= 2.694009D+00
# MO Center= -6.6D-02, -3.2D-02, -2.6D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.899547 2 Cl s 82 -4.894364 4 Cl s
# 13 2.374805 1 C pz 111 1.330593 4 Cl dyy
# 34 -1.260602 2 Cl s 81 1.259325 4 Cl s
# 108 1.258725 4 Cl dxx 64 -1.133569 2 Cl dyy
# 11 -1.097301 1 C px 94 1.082004 4 Cl pz
#
# Vector 87 Occ=0.000000D+00 E= 2.709847D+00
# MO Center= -5.1D-01, 2.5D-01, -2.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.050713 1 C s 14 -1.329648 1 C s
# 82 -1.231423 4 Cl s 35 -1.213155 2 Cl s
# 8 -1.013102 1 C py 68 -1.001614 3 H s
# 7 -0.944888 1 C px 4 0.879798 1 C py
# 12 0.831466 1 C py 3 0.758134 1 C px
#
# Vector 88 Occ=0.000000D+00 E= 2.740960D+00
# MO Center= -5.2D-01, 2.3D-01, -3.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.275020 3 H s 35 -2.821317 2 Cl s
# 82 -2.821938 4 Cl s 10 2.005961 1 C s
# 11 1.700870 1 C px 12 -1.427203 1 C py
# 13 1.124784 1 C pz 67 -1.109911 3 H s
# 6 -1.061081 1 C s 70 -1.066003 3 H s
#
# Vector 89 Occ=0.000000D+00 E= 2.985160D+00
# MO Center= -4.8D-01, 2.3D-01, -2.8D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.089511 3 H s 10 -2.361168 1 C s
# 35 2.346332 2 Cl s 82 2.347903 4 Cl s
# 94 -1.958304 4 Cl pz 29 -1.926545 1 C dzz
# 6 -1.612146 1 C s 45 -1.545966 2 Cl px
# 14 1.380460 1 C s 25 1.088586 1 C dxy
#
# Vector 90 Occ=0.000000D+00 E= 3.211510D+00
# MO Center= -7.2D-01, 3.3D-01, -4.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.166522 3 H s 10 -2.278595 1 C s
# 25 1.732239 1 C dxy 14 1.505798 1 C s
# 35 1.334133 2 Cl s 82 1.338501 4 Cl s
# 19 -1.214268 1 C dxy 28 1.094160 1 C dyz
# 26 -1.048845 1 C dxz 7 0.812812 1 C px
#
# Vector 91 Occ=0.000000D+00 E= 3.221774D+00
# MO Center= -5.3D-01, 1.6D-01, -2.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 2.023123 1 C pz 94 1.715419 4 Cl pz
# 45 -1.349813 2 Cl px 26 1.319521 1 C dxz
# 13 1.244099 1 C pz 5 -1.143360 1 C pz
# 113 -1.128889 4 Cl dzz 29 1.039106 1 C dzz
# 63 -0.952200 2 Cl dxz 7 -0.931142 1 C px
#
# Vector 92 Occ=0.000000D+00 E= 3.291199D+00
# MO Center= -6.7D-01, 2.8D-01, -3.8D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.895488 3 H s 27 -1.176546 1 C dyy
# 6 -1.128318 1 C s 10 1.123947 1 C s
# 11 1.065357 1 C px 35 -1.050545 2 Cl s
# 82 -1.051152 4 Cl s 29 -0.812729 1 C dzz
# 20 -0.802665 1 C dxz 18 -0.753235 1 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 3.343978D+00
# MO Center= -6.4D-01, 2.2D-01, -3.5D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.497367 1 C dyz 28 -1.177520 1 C dyz
# 20 0.867468 1 C dxz 35 -0.787424 2 Cl s
# 82 0.787551 4 Cl s 26 -0.707896 1 C dxz
# 13 -0.488091 1 C pz 19 -0.471778 1 C dxy
# 18 -0.413419 1 C dxx 62 0.386247 2 Cl dxy
#
# Vector 94 Occ=0.000000D+00 E= 3.409774D+00
# MO Center= -6.4D-01, 2.5D-01, -3.6D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.262054 3 H s 7 2.048789 1 C px
# 8 -2.033790 1 C py 6 -1.671897 1 C s
# 9 1.430271 1 C pz 10 1.429716 1 C s
# 27 -1.346107 1 C dyy 75 -1.294347 3 H py
# 26 -1.284842 1 C dxz 28 1.268759 1 C dyz
#
# Vector 95 Occ=0.000000D+00 E= 3.484807D+00
# MO Center= -5.8D-01, 1.9D-01, -3.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.760025 2 Cl s 82 -1.766722 4 Cl s
# 20 -1.003843 1 C dxz 113 0.849310 4 Cl dzz
# 34 0.829594 2 Cl s 81 -0.831493 4 Cl s
# 26 0.823222 1 C dxz 51 -0.790381 2 Cl s
# 98 0.792440 4 Cl s 23 -0.783780 1 C dzz
#
# Vector 96 Occ=0.000000D+00 E= 3.504955D+00
# MO Center= -5.5D-01, 1.5D-01, -2.9D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.837610 1 C s 6 -1.835623 1 C s
# 35 -1.654589 2 Cl s 68 1.662748 3 H s
# 82 -1.649279 4 Cl s 27 -1.381154 1 C dyy
# 24 -1.371475 1 C dxx 113 1.085926 4 Cl dzz
# 26 -0.980890 1 C dxz 20 0.961374 1 C dxz
#
# Vector 97 Occ=0.000000D+00 E= 3.933507D+00
# MO Center= -1.1D+00, 7.9D-01, -7.1D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.828866 3 H px 72 0.806444 3 H py
# 74 -0.708002 3 H px 14 0.658215 1 C s
# 75 -0.657377 3 H py 10 0.402413 1 C s
# 21 -0.396643 1 C dyy 24 -0.385807 1 C dxx
# 51 -0.382870 2 Cl s 98 -0.383219 4 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 3.993547D+00
# MO Center= -1.1D+00, 7.8D-01, -7.1D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 -1.179421 2 Cl s 81 1.180706 4 Cl s
# 13 1.122656 1 C pz 73 1.057285 3 H pz
# 76 -1.057690 3 H pz 28 0.685650 1 C dyz
# 22 -0.563362 1 C dyz 11 -0.518164 1 C px
# 71 -0.488295 3 H px 74 0.488456 3 H px
#
# Vector 99 Occ=0.000000D+00 E= 4.468811D+00
# MO Center= 5.9D-02, -2.8D-02, 3.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.624572 2 Cl s 82 7.622157 4 Cl s
# 34 4.806378 2 Cl s 81 4.804243 4 Cl s
# 14 3.709034 1 C s 113 -3.133351 4 Cl dzz
# 61 -3.060472 2 Cl dxx 66 -3.062521 2 Cl dzz
# 108 -2.988114 4 Cl dxx 64 -2.969289 2 Cl dyy
#
# Vector 100 Occ=0.000000D+00 E= 4.542646D+00
# MO Center= 7.6D-02, -4.4D-02, 4.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.225162 2 Cl s 82 -8.228011 4 Cl s
# 34 4.624727 2 Cl s 81 -4.625912 4 Cl s
# 108 3.100358 4 Cl dxx 111 3.108340 4 Cl dyy
# 64 -3.079632 2 Cl dyy 66 -3.031448 2 Cl dzz
# 61 -2.964840 2 Cl dxx 51 -2.868377 2 Cl s
#
# Vector 101 Occ=0.000000D+00 E= 4.769074D+00
# MO Center= -9.7D-01, 6.3D-01, -6.0D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.749294 1 C s 35 -1.747466 2 Cl s
# 82 -1.749922 4 Cl s 69 -1.255753 3 H s
# 34 -1.103134 2 Cl s 81 -1.104208 4 Cl s
# 19 0.973497 1 C dxy 72 -0.853721 3 H py
# 71 0.742490 3 H px 22 0.734179 1 C dyz
#
# Vector 102 Occ=0.000000D+00 E= 8.661941D+00
# MO Center= -6.2D-01, 1.8D-01, -3.3D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.645023 1 C s 10 6.451717 1 C s
# 18 -3.190780 1 C dxx 21 -3.185017 1 C dyy
# 23 -3.194665 1 C dzz 24 -2.456818 1 C dxx
# 27 -2.459547 1 C dyy 29 -2.465644 1 C dzz
# 2 -1.817738 1 C s 14 -1.618746 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.427936D+01
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.476968 2 Cl s 81 3.477388 4 Cl s
# 35 3.409025 2 Cl s 82 3.409872 4 Cl s
# 32 -2.220957 2 Cl s 79 -2.221271 4 Cl s
# 55 -1.836153 2 Cl dxx 58 -1.835618 2 Cl dyy
# 60 -1.834457 2 Cl dzz 102 -1.834373 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.431199D+01
# MO Center= 1.2D-01, -6.7D-02, 6.9D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.583539 2 Cl s 82 -3.583337 4 Cl s
# 34 3.459431 2 Cl s 81 -3.458918 4 Cl s
# 32 -2.222670 2 Cl s 79 2.222358 4 Cl s
# 55 -1.852353 2 Cl dxx 58 -1.847254 2 Cl dyy
# 60 -1.849140 2 Cl dzz 107 1.856091 4 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.578258D+01
# MO Center= 1.2D-01, -6.9D-02, 7.2D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.253310 2 Cl py 37 2.231304 2 Cl py
# 87 2.226017 4 Cl py 84 2.204267 4 Cl py
# 43 -1.583934 2 Cl py 90 -1.564630 4 Cl py
# 86 0.969294 4 Cl px 83 0.959828 4 Cl px
# 39 0.917469 2 Cl px 36 0.908487 2 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.580774D+01
# MO Center= 1.2D-01, -6.9D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.350288 4 Cl px 83 2.327840 4 Cl px
# 89 -1.655272 4 Cl px 41 -1.586488 2 Cl pz
# 38 -1.571307 2 Cl pz 39 -1.533842 2 Cl px
# 36 -1.519216 2 Cl px 44 1.117708 2 Cl pz
# 42 1.079706 2 Cl px 40 -1.028406 2 Cl py
#
# Vector 107 Occ=0.000000D+00 E= 2.588546D+01
# MO Center= 1.2D-01, -6.5D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.360919 4 Cl py 84 2.340158 4 Cl py
# 40 -1.993983 2 Cl py 37 -1.976366 2 Cl py
# 90 -1.674296 4 Cl py 43 1.412177 2 Cl py
# 41 1.400842 2 Cl pz 38 1.388622 2 Cl pz
# 44 -0.996032 2 Cl pz 93 0.901945 4 Cl py
#
# Vector 108 Occ=0.000000D+00 E= 2.599218D+01
# MO Center= 1.2D-01, -6.9D-02, 7.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.243853 4 Cl px 83 2.226377 4 Cl px
# 41 1.935282 2 Cl pz 38 1.920056 2 Cl pz
# 89 -1.604831 4 Cl px 39 1.398260 2 Cl px
# 36 1.387553 2 Cl px 44 -1.381037 2 Cl pz
# 42 -1.003806 2 Cl px 87 -0.969642 4 Cl py
#
# Vector 109 Occ=0.000000D+00 E= 2.666716D+01
# MO Center= 1.0D-01, -6.3D-02, 6.0D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.480080 4 Cl pz 88 2.482593 4 Cl pz
# 36 -1.932091 2 Cl px 39 -1.934027 2 Cl px
# 91 -1.892575 4 Cl pz 42 1.474089 2 Cl px
# 94 1.322357 4 Cl pz 38 1.235624 2 Cl pz
# 41 1.236848 2 Cl pz 45 -1.024831 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.735351D+01
# MO Center= 1.1D-01, -6.3D-02, 6.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.535817 4 Cl pz 88 2.524309 4 Cl pz
# 91 -2.005079 4 Cl pz 36 1.852738 2 Cl px
# 39 1.844231 2 Cl px 38 -1.554475 2 Cl pz
# 41 -1.547603 2 Cl pz 94 1.532867 4 Cl pz
# 42 -1.466914 2 Cl px 44 1.225916 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.413973D+01
# MO Center= -6.4D-01, 1.9D-01, -3.4D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.762049 1 C s 6 5.397085 1 C s
# 2 -4.402524 1 C s 29 -2.803864 1 C dzz
# 24 -2.730772 1 C dxx 27 -2.687165 1 C dyy
# 18 -2.660625 1 C dxx 23 -2.667235 1 C dzz
# 21 -2.653048 1 C dyy 1 2.512431 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210568D+02
# MO Center= 1.2D-01, -6.7D-02, 7.0D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.398966 2 Cl s 78 1.399407 4 Cl s
# 32 -1.247649 2 Cl s 79 -1.248044 4 Cl s
# 30 -1.099534 2 Cl s 77 -1.099881 4 Cl s
# 34 0.778594 2 Cl s 81 0.778821 4 Cl s
# 35 0.772453 2 Cl s 82 0.772781 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210818D+02
# MO Center= 1.2D-01, -6.7D-02, 6.9D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.399608 2 Cl s 78 -1.399167 4 Cl s
# 32 -1.249181 2 Cl s 79 1.248788 4 Cl s
# 30 -1.099922 2 Cl s 77 1.099575 4 Cl s
# 35 0.803887 2 Cl s 82 -0.803703 4 Cl s
# 34 0.773208 2 Cl s 81 -0.772956 4 Cl s
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 6 7 10 11 8
# overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.965 0.965 0.968
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 9 12 13 14 15 16 17 19 18 20
# overlap 0.968 0.999 1.000 0.998 0.998 1.000 0.979 0.979 0.999 0.979
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 30
# overlap 0.973 0.984 0.986 0.996 0.997 0.994 0.988 0.991 0.975 0.966
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 39 40
# overlap 0.981 0.986 0.997 0.997 0.999 0.998 1.000 0.998 0.915 0.914
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 46 45 47 48 51 49
# overlap 0.995 0.993 0.998 0.957 0.795 0.839 0.980 0.980 0.960 0.995
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 50 52 53 54 56 55 57 58 59 60
# overlap 0.977 0.977 0.991 0.958 0.994 1.000 1.000 0.994 0.993 1.000
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 1.000 0.999 0.998 0.999 0.999 0.999 1.000 0.998 0.998 1.000
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.999 1.000 1.000 1.000
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 87 86 88 89 90
# overlap 0.999 1.000 0.998 0.997 1.000 0.996 1.000 0.999 0.997 0.993
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 91 92 93 94 96 95 97 98 99 100
# overlap 0.999 0.998 0.997 0.994 0.988 0.999 0.999 1.000 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 105 106 107 108 109 110
# overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
#
#
# alpha 111 112 113
# beta 111 112 113
# overlap 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.00755677 y = -0.03593899 z = 0.00305316
#
# moments of inertia (a.u.)
# ------------------
# 468.593747685884 58.169387131379 184.632820096629
# 58.169387131379 555.895962381043 -95.926819194806
# 184.632820096629 -95.926819194806 146.829354739822
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
#
# 1 1 0 0 -0.207311 1.220328 0.274213 -1.701853
# 1 0 1 0 0.256173 0.382660 0.382522 -0.509009
# 1 0 0 1 -0.156170 0.514395 0.076011 -0.746576
#
# 2 2 0 0 -22.864084 -43.013038 -39.832182 59.981136
# 2 1 1 0 -0.926701 14.603981 14.888261 -30.418943
# 2 1 0 1 0.376181 44.186358 44.019424 -87.829601
# 2 0 2 0 -23.283930 -20.469893 -18.882863 16.068826
# 2 0 1 1 -0.408833 -23.119080 -22.557347 45.267593
# 2 0 0 2 -22.929828 -120.336598 -117.145996 214.552766
#
#
# Saving state for dft with suffix hess
# /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C1Cl2H1-84685.movecs
#
#
# initial hessian
#
# zero matrix
#
#
# atom: 1 xyz: 1(+) wall time: 341.6 date: Sun Apr 8 10:20:44 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 341.7
# Time prior to 1st pass: 341.7
#
#
# Total DFT energy = -959.113546050748
# One electron energy = -1570.860176505663
# Coulomb energy = 548.915064460569
# Exchange-Corr. energy = -62.251486366548
# Nuclear repulsion energy = 125.083052360894
#
# Numeric. integr. density = 40.999999817167
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.148908 0.346280 -0.619087 0.002929 -0.002167 0.000545
# 2 Cl 1.369768 -0.716259 -2.350220 0.000000 0.000000 0.000000
# 3 H -2.361505 1.730462 -1.503337 0.000000 0.000000 0.000000
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 1(-) wall time: 365.7 date: Sun Apr 8 10:21:08 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 365.8
# Time prior to 1st pass: 365.8
#
#
# Total DFT energy = -959.113545839840
# One electron energy = -1570.570757364832
# Coulomb energy = 548.773030796731
# Exchange-Corr. energy = -62.250623599374
# Nuclear repulsion energy = 124.934804327635
#
# Numeric. integr. density = 40.999999894124
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.168908 0.346280 -0.619087 -0.002942 0.002109 -0.000429
# 2 Cl 1.369768 -0.716259 -2.350220 0.000000 0.000000 0.000000
# 3 H -2.361505 1.730462 -1.503337 0.000000 0.000000 0.000000
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(+) wall time: 389.7 date: Sun Apr 8 10:21:32 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 389.8
# Time prior to 1st pass: 389.8
#
#
# Total DFT energy = -959.113549702819
# One electron energy = -1570.678853881164
# Coulomb energy = 548.826748008996
# Exchange-Corr. energy = -62.251709704357
# Nuclear repulsion energy = 124.990265873706
#
# Numeric. integr. density = 40.999999931004
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.356280 -0.619087 -0.002195 0.002274 -0.000774
# 2 Cl 1.369768 -0.716259 -2.350220 0.000000 0.000000 0.000000
# 3 H -2.361505 1.730462 -1.503337 0.000000 0.000000 0.000000
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(-) wall time: 413.8 date: Sun Apr 8 10:21:56 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 413.9
# Time prior to 1st pass: 413.9
#
#
# Total DFT energy = -959.113549062329
# One electron energy = -1570.751342269364
# Coulomb energy = 548.861024811985
# Exchange-Corr. energy = -62.250394119085
# Nuclear repulsion energy = 125.027162514135
#
# Numeric. integr. density = 40.999999763592
#
# Total iterative time = 10.8s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.336280 -0.619087 0.002126 -0.002328 0.000900
# 2 Cl 1.369768 -0.716259 -2.350220 0.000000 0.000000 0.000000
# 3 H -2.361505 1.730462 -1.503337 0.000000 0.000000 0.000000
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(+) wall time: 437.9 date: Sun Apr 8 10:22:20 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 438.0
# Time prior to 1st pass: 438.0
#
#
# Total DFT energy = -959.113542396331
# One electron energy = -1570.791483987151
# Coulomb energy = 548.881214537162
# Exchange-Corr. energy = -62.251104953117
# Nuclear repulsion energy = 125.047832006775
#
# Numeric. integr. density = 40.999999803949
#
# Total iterative time = 10.8s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.609087 0.000482 -0.000856 0.003518
# 2 Cl 1.369768 -0.716259 -2.350220 0.000000 0.000000 0.000000
# 3 H -2.361505 1.730462 -1.503337 0.000000 0.000000 0.000000
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(-) wall time: 462.0 date: Sun Apr 8 10:22:44 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 462.1
# Time prior to 1st pass: 462.1
#
#
# Total DFT energy = -959.113544196502
# One electron energy = -1570.640463094401
# Coulomb energy = 548.807345404380
# Exchange-Corr. energy = -62.251013761763
# Nuclear repulsion energy = 124.970587255281
#
# Numeric. integr. density = 40.999999865708
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.629087 -0.000504 0.000796 -0.003299
# 2 Cl 1.369768 -0.716259 -2.350220 0.000000 0.000000 0.000000
# 3 H -2.361505 1.730462 -1.503337 0.000000 0.000000 0.000000
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(+) wall time: 486.1 date: Sun Apr 8 10:23:08 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 486.2
# Time prior to 1st pass: 486.2
#
#
# Total DFT energy = -959.113552830366
# One electron energy = -1570.479407831905
# Coulomb energy = 548.726492680595
# Exchange-Corr. energy = -62.249453956159
# Nuclear repulsion energy = 124.888816277103
#
# Numeric. integr. density = 40.999999838736
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 -0.001312 0.000622 0.000568
# 2 Cl 1.379768 -0.716259 -2.350220 0.001441 -0.000656 -0.000851
# 3 H -2.361505 1.730462 -1.503337 0.000000 0.000000 0.000000
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(-) wall time: 512.4 date: Sun Apr 8 10:23:35 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 512.5
# Time prior to 1st pass: 512.5
#
#
# Total DFT energy = -959.113552921037
# One electron energy = -1570.951978855357
# Coulomb energy = 548.961818069069
# Exchange-Corr. energy = -62.252660066280
# Nuclear repulsion energy = 125.129267931531
#
# Numeric. integr. density = 40.999999819383
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 0.001307 -0.000707 -0.000429
# 2 Cl 1.359768 -0.716259 -2.350220 -0.001447 0.000688 0.000859
# 3 H -2.361505 1.730462 -1.503337 0.000000 0.000000 0.000000
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(+) wall time: 538.8 date: Sun Apr 8 10:24:01 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 538.9
# Time prior to 1st pass: 538.9
#
#
# Total DFT energy = -959.113558788305
# One electron energy = -1570.824478369268
# Coulomb energy = 548.898237801843
# Exchange-Corr. energy = -62.251769899954
# Nuclear repulsion energy = 125.064451679074
#
# Numeric. integr. density = 40.999999808115
#
# Total iterative time = 10.8s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 0.000496 -0.000399 -0.000063
# 2 Cl 1.369768 -0.706259 -2.350220 -0.000666 0.000376 0.000380
# 3 H -2.361505 1.730462 -1.503337 0.000000 0.000000 0.000000
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(-) wall time: 565.3 date: Sun Apr 8 10:24:28 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 565.4
# Time prior to 1st pass: 565.4
#
#
# Total DFT energy = -959.113558958551
# One electron energy = -1570.605952519457
# Coulomb energy = 548.789625738157
# Exchange-Corr. energy = -62.250333698584
# Nuclear repulsion energy = 124.953101521332
#
# Numeric. integr. density = 40.999999852563
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 -0.000524 0.000331 0.000220
# 2 Cl 1.369768 -0.726259 -2.350220 0.000682 -0.000363 -0.000392
# 3 H -2.361505 1.730462 -1.503337 0.000000 0.000000 0.000000
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(+) wall time: 591.6 date: Sun Apr 8 10:24:54 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 591.7
# Time prior to 1st pass: 591.7
#
#
# Total DFT energy = -959.113555912051
# One electron energy = -1570.984045729673
# Coulomb energy = 548.978392239005
# Exchange-Corr. energy = -62.252228408548
# Nuclear repulsion energy = 125.144325987165
#
# Numeric. integr. density = 40.999999788861
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 0.000606 -0.000331 -0.000556
# 2 Cl 1.369768 -0.716259 -2.340220 -0.000847 0.000394 0.000903
# 3 H -2.361505 1.730462 -1.503337 0.000000 0.000000 0.000000
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(-) wall time: 618.0 date: Sun Apr 8 10:25:20 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 618.1
# Time prior to 1st pass: 618.1
#
#
# Total DFT energy = -959.113555819651
# One electron energy = -1570.447373730258
# Coulomb energy = 548.709956863470
# Exchange-Corr. energy = -62.249879889085
# Nuclear repulsion energy = 124.873740936222
#
# Numeric. integr. density = 40.999999874349
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 -0.000623 0.000256 0.000711
# 2 Cl 1.369768 -0.716259 -2.360220 0.000852 -0.000371 -0.000910
# 3 H -2.361505 1.730462 -1.503337 0.000000 0.000000 0.000000
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 1(+) wall time: 644.4 date: Sun Apr 8 10:25:47 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 644.5
# Time prior to 1st pass: 644.5
#
#
# Total DFT energy = -959.113553336454
# One electron energy = -1570.749401170892
# Coulomb energy = 548.861232277329
# Exchange-Corr. energy = -62.252276629873
# Nuclear repulsion energy = 125.026892186982
#
# Numeric. integr. density = 40.999999895108
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 -0.001351 0.001309 -0.000694
# 2 Cl 1.369768 -0.716259 -2.350220 -0.000136 0.000152 -0.000001
# 3 H -2.351505 1.730462 -1.503337 0.001448 -0.001462 0.000755
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 1(-) wall time: 670.8 date: Sun Apr 8 10:26:13 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 670.9
# Time prior to 1st pass: 670.9
#
#
# Total DFT energy = -959.113553399529
# One electron energy = -1570.681744973402
# Coulomb energy = 548.827004559960
# Exchange-Corr. energy = -62.249831506781
# Nuclear repulsion energy = 124.991018520694
#
# Numeric. integr. density = 40.999999787452
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 0.001317 -0.001354 0.000837
# 2 Cl 1.369768 -0.716259 -2.350220 0.000154 -0.000134 -0.000012
# 3 H -2.371505 1.730462 -1.503337 -0.001438 0.001481 -0.000773
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 2(+) wall time: 697.2 date: Sun Apr 8 10:26:40 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 697.3
# Time prior to 1st pass: 697.3
#
#
# Total DFT energy = -959.113551723206
# One electron energy = -1570.683874468787
# Coulomb energy = 548.827671919954
# Exchange-Corr. energy = -62.249719440473
# Nuclear repulsion energy = 124.992370266100
#
# Numeric. integr. density = 40.999999758762
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 0.001469 -0.001780 0.001092
# 2 Cl 1.369768 -0.716259 -2.350220 0.000022 -0.000003 -0.000000
# 3 H -2.361505 1.740462 -1.503337 -0.001453 0.001734 -0.000964
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 2(-) wall time: 723.6 date: Sun Apr 8 10:27:06 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 723.7
# Time prior to 1st pass: 723.7
#
#
# Total DFT energy = -959.113552125039
# One electron energy = -1570.747263760755
# Coulomb energy = 548.860560139247
# Exchange-Corr. energy = -62.252390957185
# Nuclear repulsion energy = 125.025542453654
#
# Numeric. integr. density = 40.999999905959
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 -0.001535 0.001726 -0.000957
# 2 Cl 1.369768 -0.716259 -2.350220 -0.000004 0.000019 -0.000014
# 3 H -2.361505 1.720462 -1.503337 0.001494 -0.001704 0.000955
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 3(+) wall time: 750.0 date: Sun Apr 8 10:27:32 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 750.1
# Time prior to 1st pass: 750.1
#
#
# Total DFT energy = -959.113555285023
# One electron energy = -1570.738683966915
# Coulomb energy = 548.855897570910
# Exchange-Corr. energy = -62.251931616845
# Nuclear repulsion energy = 125.021162727826
#
# Numeric. integr. density = 40.999999882388
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 -0.000825 0.000916 -0.000875
# 2 Cl 1.369768 -0.716259 -2.350220 0.000165 -0.000113 0.000028
# 3 H -2.361505 1.730462 -1.493337 0.000773 -0.000941 0.001107
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 3(-) wall time: 776.4 date: Sun Apr 8 10:27:59 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 776.5
# Time prior to 1st pass: 776.5
#
#
# Total DFT energy = -959.113554932081
# One electron energy = -1570.692415286326
# Coulomb energy = 548.832314184947
# Exchange-Corr. energy = -62.250172007703
# Nuclear repulsion energy = 124.996718177000
#
# Numeric. integr. density = 40.999999796868
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 0.000788 -0.000976 0.001041
# 2 Cl 1.369768 -0.716259 -2.350220 -0.000147 0.000130 -0.000041
# 3 H -2.361505 1.730462 -1.513337 -0.000758 0.000977 -0.001145
# 4 Cl -0.921939 0.462309 2.613236 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 1(+) wall time: 802.8 date: Sun Apr 8 10:28:25 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 802.9
# Time prior to 1st pass: 802.9
#
#
# Total DFT energy = -959.113559701297
# One electron energy = -1570.772178897839
# Coulomb energy = 548.872665999377
# Exchange-Corr. energy = -62.250968044895
# Nuclear repulsion energy = 125.036921242060
#
# Numeric. integr. density = 40.999999793819
#
# Total iterative time = 10.8s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 -0.000312 0.000111 -0.000130
# 2 Cl 1.369768 -0.716259 -2.350220 0.000024 0.000024 0.000208
# 3 H -2.361505 1.730462 -1.503337 0.000044 -0.000024 -0.000129
# 4 Cl -0.911939 0.462309 2.613236 0.000244 -0.000112 0.000051
#
# atom: 4 xyz: 1(-) wall time: 829.3 date: Sun Apr 8 10:28:52 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 829.4
# Time prior to 1st pass: 829.4
#
#
# Total DFT energy = -959.113559781640
# One electron energy = -1570.658199936590
# Coulomb energy = 548.815182965107
# Exchange-Corr. energy = -62.251134097336
# Nuclear repulsion energy = 124.980591287179
#
# Numeric. integr. density = 40.999999870669
#
# Total iterative time = 10.8s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 0.000281 -0.000182 0.000285
# 2 Cl 1.369768 -0.716259 -2.350220 -0.000005 -0.000008 -0.000221
# 3 H -2.361505 1.730462 -1.503337 -0.000039 0.000070 0.000095
# 4 Cl -0.931939 0.462309 2.613236 -0.000237 0.000120 -0.000158
#
# atom: 4 xyz: 2(+) wall time: 855.7 date: Sun Apr 8 10:29:18 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 855.8
# Time prior to 1st pass: 855.8
#
#
# Total DFT energy = -959.113560395348
# One electron energy = -1570.673946806529
# Coulomb energy = 548.823311882273
# Exchange-Corr. energy = -62.251008029105
# Nuclear repulsion energy = 124.988082558014
#
# Numeric. integr. density = 40.999999860655
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 0.000111 -0.000202 0.000017
# 2 Cl 1.369768 -0.716259 -2.350220 0.000011 0.000014 -0.000098
# 3 H -2.361505 1.730462 -1.503337 -0.000009 0.000075 0.000112
# 4 Cl -0.921939 0.472309 2.613236 -0.000113 0.000113 -0.000031
#
# atom: 4 xyz: 2(-) wall time: 882.1 date: Sun Apr 8 10:29:45 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 882.2
# Time prior to 1st pass: 882.2
#
#
# Total DFT energy = -959.113560452931
# One electron energy = -1570.756300718199
# Coulomb energy = 548.864470000595
# Exchange-Corr. energy = -62.251093623099
# Nuclear repulsion energy = 125.029363887773
#
# Numeric. integr. density = 40.999999834691
#
# Total iterative time = 10.7s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 -0.000141 0.000131 0.000136
# 2 Cl 1.369768 -0.716259 -2.350220 0.000008 0.000002 0.000084
# 3 H -2.361505 1.730462 -1.503337 0.000014 -0.000028 -0.000146
# 4 Cl -0.921939 0.452309 2.613236 0.000119 -0.000106 -0.000074
#
# atom: 4 xyz: 3(+) wall time: 908.5 date: Sun Apr 8 10:30:11 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 908.6
# Time prior to 1st pass: 908.6
#
#
# Total DFT energy = -959.113548478087
# One electron energy = -1570.348724430779
# Coulomb energy = 548.660870776530
# Exchange-Corr. energy = -62.248930332492
# Nuclear repulsion energy = 124.823235508654
#
# Numeric. integr. density = 40.999999869369
#
# Total iterative time = 10.8s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 -0.000305 0.000137 -0.001732
# 2 Cl 1.369768 -0.716259 -2.350220 0.000201 -0.000107 -0.000321
# 3 H -2.361505 1.730462 -1.503337 -0.000004 -0.000052 -0.000221
# 4 Cl -0.921939 0.462309 2.623236 0.000107 0.000021 0.002274
#
# atom: 4 xyz: 3(-) wall time: 935.0 date: Sun Apr 8 10:30:37 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 935.1
# Time prior to 1st pass: 935.1
#
#
# Total DFT energy = -959.113547114431
# One electron energy = -1571.083907351598
# Coulomb energy = 549.028043672893
# Exchange-Corr. energy = -62.253193297643
# Nuclear repulsion energy = 125.195509861917
#
# Numeric. integr. density = 40.999999797372
#
# Total iterative time = 10.8s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7545 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.158908 0.346280 -0.619087 0.000282 -0.000206 0.001949
# 2 Cl 1.369768 -0.716259 -2.350220 -0.000185 0.000124 0.000311
# 3 H -2.361505 1.730462 -1.503337 0.000009 0.000098 0.000189
# 4 Cl -0.921939 0.462309 2.603236 -0.000107 -0.000016 -0.002449
#
#
# finite difference hessian delta = 1.0000000000000000E-002
#
# 1 2 3 4 5 6 7 8
# 1 0.2936 -0.2149 0.0490 -0.1310 0.0510 0.0614 -0.1334 0.1502
# 2 -0.2149 0.2301 -0.0832 0.0665 -0.0365 -0.0293 0.1332 -0.1753
# 3 0.0490 -0.0832 0.3409 0.0498 -0.0141 -0.0633 -0.0765 0.1025
# 4 -0.1310 0.0665 0.0498 0.1444 -0.0673 -0.0853 -0.0145 0.0013
# 5 0.0510 -0.0365 -0.0141 -0.0673 0.0369 0.0384 0.0143 -0.0011
# 6 0.0614 -0.0293 -0.0633 -0.0853 0.0384 0.0906 0.0006 0.0007
# 7 -0.1334 0.1332 -0.0765 -0.0145 0.0143 0.0006 0.1443 -0.1472
# 8 0.1502 -0.1753 0.1025 0.0013 -0.0011 0.0007 -0.1472 0.1719
# 9 -0.0806 0.0946 -0.0958 0.0156 -0.0122 0.0035 0.0765 -0.0959
# 10 -0.0297 0.0146 -0.0208 0.0015 0.0016 0.0215 0.0041 -0.0047
# 11 0.0126 -0.0167 -0.0060 0.0001 0.0006 -0.0091 -0.0012 0.0052
# 12 -0.0293 0.0172 -0.1841 0.0193 -0.0116 -0.0316 -0.0007 -0.0075
#
# 9 10 11 12
# 1 -0.0806 -0.0297 0.0126 -0.0293
# 2 0.0946 0.0146 -0.0167 0.0172
# 3 -0.0958 -0.0208 -0.0060 -0.1841
# 4 0.0156 0.0015 0.0001 0.0193
# 5 -0.0122 0.0016 0.0006 -0.0116
# 6 0.0035 0.0215 -0.0091 -0.0316
# 7 0.0765 0.0041 -0.0012 -0.0007
# 8 -0.0959 -0.0047 0.0052 -0.0075
# 9 0.1126 -0.0112 0.0129 -0.0205
# 10 -0.0112 0.0241 -0.0116 0.0106
# 11 0.0129 -0.0116 0.0109 0.0020
# 12 -0.0205 0.0106 0.0020 0.2362
#
#
# finite difference derivative dipole; delta = 1.0000000000000000E-002
#
#
#
# X vector of derivative dipole (au) [debye/angstrom]
# d_dipole_x/ = 0.3853 [ 1.8507]
# d_dipole_x/ = -0.2471 [ -1.1867]
# d_dipole_x/ = -0.4741 [ -2.2771]
# d_dipole_x/ = -0.3724 [ -1.7888]
# d_dipole_x/ = 0.1522 [ 0.7313]
# d_dipole_x/ = 0.2537 [ 1.2188]
# d_dipole_x/ = 0.0859 [ 0.4126]
# d_dipole_x/ = 0.0856 [ 0.4113]
# d_dipole_x/ = 0.0576 [ 0.2766]
# d_dipole_x/ = -0.0480 [ -0.2306]
# d_dipole_x/ = 0.0403 [ 0.1935]
# d_dipole_x/ = 0.1283 [ 0.6164]
#
# Y vector of derivative dipole (au) [debye/angstrom]
# d_dipole_y/ = -0.3068 [ -1.4735]
# d_dipole_y/ = -0.0013 [ -0.0063]
# d_dipole_y/ = 0.2251 [ 1.0810]
# d_dipole_y/ = 0.1876 [ 0.9010]
# d_dipole_y/ = -0.0599 [ -0.2875]
# d_dipole_y/ = -0.1150 [ -0.5524]
# d_dipole_y/ = 0.0782 [ 0.3757]
# d_dipole_y/ = 0.0941 [ 0.4521]
# d_dipole_y/ = -0.0055 [ -0.0265]
# d_dipole_y/ = 0.0283 [ 0.1358]
# d_dipole_y/ = -0.0337 [ -0.1620]
# d_dipole_y/ = -0.0824 [ -0.3960]
#
# Z vector of derivative dipole (au) [debye/angstrom]
# d_dipole_z/ = -0.4563 [ -2.1919]
# d_dipole_z/ = 0.2523 [ 1.2120]
# d_dipole_z/ = 1.2743 [ 6.1208]
# d_dipole_z/ = 0.3976 [ 1.9099]
# d_dipole_z/ = -0.1303 [ -0.6260]
# d_dipole_z/ = -0.3587 [ -1.7231]
# d_dipole_z/ = 0.0578 [ 0.2776]
# d_dipole_z/ = -0.0018 [ -0.0089]
# d_dipole_z/ = -0.0520 [ -0.2495]
# d_dipole_z/ = -0.0456 [ -0.2190]
# d_dipole_z/ = -0.0835 [ -0.4012]
# d_dipole_z/ = -0.7348 [ -3.5294]
#
#
# triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C1Cl2H1-84685.hess
# derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C1Cl2H1-84685.fd_ddipole
#
# Deleting state for dft with suffix hess
# /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C1Cl2H1-84685.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 -1.1589075D+00 3.4627966D-01 -6.1908706D-01 1.2000000D+01
# Cl 2 1.3697684D+00 -7.1625917D-01 -2.3502197D+00 3.4968850D+01
# H 3 -2.3615046D+00 1.7304622D+00 -1.5033370D+00 1.0078250D+00
# Cl 4 -9.2193914D-01 4.6230922D-01 2.6132364D+00 3.4968850D+01
# --------------------------------------------------------------------------
#
#
#
#
# ----------------------------------------------------
# MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
# ----------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9 10
# ----- ----- ----- ----- -----
# 1 2.44647D+01
# 2 -1.79121D+01 1.91775D+01
# 3 4.08285D+00 -6.93007D+00 2.84061D+01
# 4 -6.39260D+00 3.24388D+00 2.43115D+00 4.12836D+00
# 5 2.48994D+00 -1.78204D+00 -6.90677D-01 -1.92432D+00 1.05581D+00
# 6 2.99945D+00 -1.43245D+00 -3.09234D+00 -2.43814D+00 1.09877D+00 2.59123D+00
# 7 -3.83541D+01 3.82905D+01 -2.20104D+01 -2.43876D+00 2.41449D+00 9.44385D-02 1.43169D+02
# 8 4.31918D+01 -5.04130D+01 2.94604D+01 2.15861D-01 -1.81795D-01 1.10700D-01 -1.46100D+02 1.70578D+02
# 9 -2.31852D+01 2.72000D+01 -2.75510D+01 2.63058D+00 -2.04724D+00 5.83992D-01 7.58907D+01 -9.51740D+01 1.11743D+02
# 10 -1.44804D+00 7.14467D-01 -1.01304D+00 4.19846D-02 4.62175D-02 6.14009D-01 6.96211D-01 -7.89122D-01 -1.88477D+00 6.88084D-01
# 11 6.14278D-01 -8.14524D-01 -2.90504D-01 4.19598D-03 1.61252D-02 -2.59378D-01 -1.93805D-01 8.71262D-01 2.16759D+00 -3.30962D-01
# 12 -1.43221D+00 8.38541D-01 -8.98503D+00 5.52149D-01 -3.30337D-01 -9.03842D-01 -1.13500D-01 -1.25822D+00 -3.45497D+00 3.02757D-01
#
#
# 11 12
# ----- ----- ----- ----- -----
# 11 3.13113D-01
# 12 5.71473D-02 6.75382D+00
#
#
#
# -------------------------------------------------
# NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
# -------------------------------------------------
# (Frequencies expressed in cm-1)
#
# 1 2 3 4 5 6
#
# Frequency -34.54 -14.12 14.15 26.68 32.57 104.37
#
# 1 -0.01084 -0.10325 0.00880 -0.01712 -0.04810 0.07903
# 2 -0.02478 -0.02511 0.07165 0.01943 0.05124 0.21556
# 3 -0.11126 0.03100 0.02522 -0.00883 -0.01842 -0.01932
# 4 0.00221 -0.13521 -0.03661 -0.05104 0.00180 -0.02111
# 5 -0.00265 -0.01339 0.10316 -0.07237 0.09867 -0.03691
# 6 -0.10488 -0.02488 -0.06100 -0.00174 0.02545 -0.00560
# 7 -0.02356 -0.11829 -0.01705 -0.01037 -0.05610 0.26968
# 8 -0.03873 -0.01728 0.08463 0.00227 0.02888 0.40490
# 9 -0.11588 0.06347 0.08032 -0.04414 -0.04174 0.01946
# 10 -0.01543 -0.04194 0.09798 0.02599 -0.10847 -0.02903
# 11 -0.01460 -0.04786 0.02162 0.13962 0.06523 -0.02896
# 12 -0.11040 0.02711 0.02046 -0.01623 -0.01462 -0.00526
#
# 7 8 9 10 11 12
#
# Frequency 306.74 512.42 749.50 849.50 1235.19 3221.86
#
# 1 0.09657 -0.12406 -0.15881 0.10005 -0.03474 0.04971
# 2 -0.03296 -0.09170 0.11018 -0.05121 0.01787 -0.05395
# 3 0.05219 -0.03624 -0.09758 -0.21924 0.07524 0.03578
# 4 0.02755 0.02416 0.05191 -0.04304 -0.00506 -0.00042
# 5 -0.01693 0.00207 -0.02713 0.01909 0.00638 0.00002
# 6 -0.10492 -0.01725 -0.02239 0.02728 -0.00493 0.00008
# 7 0.03160 0.53009 -0.36649 0.09815 0.38885 -0.56945
# 8 -0.10083 0.58402 -0.09449 -0.05327 -0.20021 0.64451
# 9 0.03931 0.10525 -0.14480 -0.21991 -0.84206 -0.41622
# 10 -0.05896 0.00362 0.01274 0.00546 0.00587 -0.00027
# 11 0.02820 0.01225 -0.00685 0.00000 -0.00673 -0.00000
# 12 0.08601 0.02612 0.06029 0.05499 0.00337 -0.00036
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 -34.543 || -0.004 0.023 0.079
# 2 -14.124 || -0.051 0.019 0.063
# 3 14.153 || -0.015 0.016 0.065
# 4 26.685 || -0.003 -0.023 -0.038
# 5 32.569 || -0.002 -0.017 -0.004
# 6 104.371 || 0.219 0.143 0.065
# 7 306.740 || -0.036 -0.079 0.010
# 8 512.422 || 0.405 0.623 0.031
# 9 749.500 || -0.540 -0.003 -0.238
# 10 849.495 || 0.860 -0.446 -1.877
# 11 1235.188 || -0.404 0.207 0.862
# 12 3221.863 || -0.010 0.054 -0.015
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 -34.543 || 0.000294 0.007 0.287 0.127
# 2 -14.124 || 0.000301 0.007 0.294 0.130
# 3 14.153 || 0.000203 0.005 0.198 0.088
# 4 26.685 || 0.000088 0.002 0.085 0.038
# 5 32.569 || 0.000013 0.000 0.012 0.005
# 6 104.371 || 0.003154 0.073 3.074 1.360
# 7 306.740 || 0.000334 0.008 0.325 0.144
# 8 512.422 || 0.023989 0.553 23.386 10.348
# 9 749.500 || 0.015090 0.348 14.711 6.509
# 10 849.495 || 0.193385 4.462 188.522 83.420
# 11 1235.188 || 0.041195 0.950 40.159 17.770
# 12 3221.863 || 0.000139 0.003 0.136 0.060
# ----------------------------------------------------------------------------
#
#
#
#
#
# Vibrational analysis via the FX method
# --- with translations and rotations projected out ---
# --- via the Eckart algorithm ---
# Projected Nuclear Hessian trans-rot subspace norm:1.3724D-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 2.44872D+01
# 2 -1.78769D+01 1.91117D+01
# 3 4.03559D+00 -6.89236D+00 2.84773D+01
# 4 -6.38351D+00 3.24410D+00 2.42166D+00 4.10496D+00
# 5 2.50060D+00 -1.78237D+00 -6.91318D-01 -1.93143D+00 1.03448D+00
# 6 3.02627D+00 -1.43944D+00 -3.06039D+00 -2.43377D+00 1.09403D+00 2.59442D+00
# 7 -3.82727D+01 3.82882D+01 -2.20263D+01 -2.45466D+00 2.48693D+00 1.81762D-01 1.42560D+02
# 8 4.33445D+01 -5.06258D+01 2.96367D+01 2.28928D-01 -9.66517D-02 2.12938D-02 -1.46495D+02 1.70060D+02
# 9 -2.32815D+01 2.72841D+01 -2.74099D+01 2.69447D+00 -2.08893D+00 6.04851D-01 7.54968D+01 -9.50743D+01 1.11473D+02
# 10 -1.46370D+00 7.28171D-01 -1.04638D+00 5.12270D-02 4.43768D-02 6.30123D-01 6.72823D-01 -7.50230D-01 -1.87295D+00 6.91987D-01
# 11 6.13283D-01 -8.18707D-01 -3.02452D-01 -7.83678D-03 2.60454D-02 -2.54419D-01 -4.62331D-02 8.82772D-01 2.24630D+00 -3.43576D-01
# 12 -1.43790D+00 8.45058D-01 -8.96835D+00 5.57731D-01 -3.34422D-01 -9.04319D-01 -9.55291D-02 -1.24207D+00 -3.47244D+00 3.00809D-01
#
#
# 11 12
# ----- ----- ----- ----- -----
# 11 3.03689D-01
# 12 5.02479D-02 6.74749D+00
#
# center of mass
# --------------
# x = -0.00755677 y = -0.03593899 z = 0.00305316
#
# moments of inertia (a.u.)
# ------------------
# 468.593747685884 58.169387131379 184.632820096629
# 58.169387131379 555.895962381043 -95.926819194806
# 184.632820096629 -95.926819194806 146.829354739822
#
# Rotational Constants
# --------------------
# A= 1.551475 cm-1 ( 2.232176 K)
# B= 0.109961 cm-1 ( 0.158205 K)
# C= 0.102898 cm-1 ( 0.148044 K)
#
#
# Temperature = 298.15K
# frequency scaling parameter = 1.0000
#
# Zero-Point correction to Energy = 9.795 kcal/mol ( 0.015610 au)
# Thermal correction to Energy = 12.084 kcal/mol ( 0.019257 au)
# Thermal correction to Enthalpy = 12.676 kcal/mol ( 0.020200 au)
#
# Total Entropy = 65.684 cal/mol-K
# - Translational = 39.143 cal/mol-K (mol. weight = 82.9455)
# - Rotational = 24.023 cal/mol-K (symmetry # = 1)
# - Vibrational = 2.518 cal/mol-K
#
# Cv (constant volume heat capacity) = 10.374 cal/mol-K
# - Translational = 2.979 cal/mol-K
# - Rotational = 2.979 cal/mol-K
# - Vibrational = 4.416 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 -0.08801 -0.02235 0.00281 -0.01299 -0.08491 -0.05157
# 2 -0.22687 0.02660 0.00603 0.02108 0.03338 0.02091
# 3 0.00904 0.01012 -0.11010 -0.00672 0.03314 -0.03607
# 4 -0.00072 0.01805 0.00023 -0.00570 -0.14935 -0.00938
# 5 0.00180 0.16458 -0.00080 -0.00222 0.00272 -0.00458
# 6 -0.00381 -0.01556 -0.10968 0.01824 -0.04216 0.04119
# 7 -0.29822 -0.09297 0.00866 -0.04857 -0.08224 -0.00356
# 8 -0.43988 -0.02103 0.01182 -0.04170 0.06378 0.04214
# 9 -0.03850 0.03160 -0.10898 -0.05661 0.07710 -0.06813
# 10 -0.00398 -0.00933 0.00067 0.01149 0.00090 -0.15598
# 11 0.00183 0.00376 0.00031 0.16574 -0.00095 0.00041
# 12 -0.00533 0.00999 -0.10974 -0.01371 0.02809 -0.02768
#
# 7 8 9 10 11 12
#
# P.Frequency 304.70 495.80 747.62 851.84 1234.72 3220.60
#
# 1 0.10073 -0.12466 -0.15977 0.10101 0.03381 0.04982
# 2 -0.02315 -0.10427 0.10876 -0.05160 -0.01729 -0.05411
# 3 0.05212 -0.03323 -0.09842 -0.21971 -0.07428 0.03585
# 4 0.02602 0.02438 0.05204 -0.04285 0.00542 -0.00043
# 5 -0.01716 0.00439 -0.02741 0.01906 -0.00659 0.00003
# 6 -0.10424 -0.01865 -0.02298 0.02720 0.00473 0.00003
# 7 0.03235 0.52026 -0.35796 0.09710 -0.39006 -0.56923
# 8 -0.09537 0.56171 -0.08663 -0.05209 0.19969 0.64488
# 9 0.03830 0.10675 -0.14599 -0.21548 0.84312 -0.41548
# 10 -0.06152 0.00340 0.01311 0.00539 -0.00578 -0.00026
# 11 0.02785 0.01520 -0.00742 0.00015 0.00677 -0.00005
# 12 0.08525 0.02697 0.06096 0.05440 -0.00353 -0.00036
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 -0.000 || 0.233 0.167 0.073
# 2 -0.000 || -0.056 -0.030 0.033
# 3 -0.000 || -0.025 0.007 0.066
# 4 -0.000 || -0.035 -0.058 -0.048
# 5 0.000 || -0.024 0.034 0.074
# 6 0.000 || -0.042 -0.016 0.021
# 7 304.697 || -0.034 -0.085 0.012
# 8 495.804 || 0.400 0.613 0.030
# 9 747.624 || -0.532 0.005 -0.241
# 10 851.843 || 0.864 -0.447 -1.881
# 11 1234.721 || 0.398 -0.205 -0.853
# 12 3220.603 || -0.009 0.054 -0.015
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 -0.000 || 0.003788 0.087 3.693 1.634
# 2 -0.000 || 0.000223 0.005 0.217 0.096
# 3 -0.000 || 0.000219 0.005 0.214 0.094
# 4 -0.000 || 0.000298 0.007 0.291 0.129
# 5 0.000 || 0.000309 0.007 0.301 0.133
# 6 0.000 || 0.000105 0.002 0.103 0.046
# 7 304.697 || 0.000367 0.008 0.357 0.158
# 8 495.804 || 0.023263 0.537 22.678 10.035
# 9 747.624 || 0.014812 0.342 14.440 6.390
# 10 851.843 || 0.194436 4.486 189.546 83.873
# 11 1234.721 || 0.040224 0.928 39.213 17.351
# 12 3220.603 || 0.000140 0.003 0.136 0.060
# ----------------------------------------------------------------------------
#
#
#
# vib:animation F
#
# Task times cpu: 627.7s wall: 627.8s
#
#
# NWChem Input Module
# -------------------
#
#
# unset: warning: scf:converged is not in the database
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2H1 charge=0 mult=2 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
#
#
#
# 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 17.000 1.750
# 3 1.000 1.172
# 4 17.000 1.750
#
# solvent accessible surface
# --------------------------
#
# ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
# 1 -1.15890753 0.34627966 -0.61908706 2.096
# 2 1.36976838 -0.71625917 -2.35021971 1.750
# 3 -2.36150463 1.73046218 -1.50333704 1.172
# 4 -0.92193914 0.46230922 2.61323640 1.750
# number of segments per atom = 128
# number of points per atom = 128
# atom ( nspa, nppa )
# ----------------------
# 1 ( 81, 0 ) 0
# 2 ( 83, 0 ) 0
# 3 ( 31, 0 ) 0
# 4 ( 91, 0 ) 0
# number of -cosmo- surface points = 286
# molecular surface = 82.868 angstrom**2
# molecular volume = 51.495 angstrom**3
# G(cav/disp) = 1.274 kcal/mol
# ...... end of -cosmo- initialization ......
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 4
# No. of electrons : 41
# Alpha electrons : 21
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 113
# number of shells: 47
# 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 10.0 434
# Cl 1.00 88 12.0 590
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 270
# 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=C1Cl2H1 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 961.6
# Time prior to 1st pass: 961.6
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62253858
# Stack Space remaining (MW): 62.26 62258100
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO gas phase
# d= 0,ls=0.0,diis 1 -959.1135609697 -1.08D+03 5.68D-08 2.31D-12 965.2
# 1.68D-08 1.90D-12
# d= 0,ls=0.0,diis 2 -959.1135609696 1.01D-10 1.41D-08 1.34D-12 968.8
# 1.08D-08 1.89D-12
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62252682
# Stack Space remaining (MW): 62.26 62258100
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO solvation phase
# d= 0,ls=0.0,diis 1 -959.1161743474 -2.61D-03 5.96D-04 2.50D-04 973.1
# 5.14D-04 2.27D-04
# d= 0,ls=0.0,diis 2 -959.1164672305 -2.93D-04 1.04D-04 4.00D-05 977.5
# 7.33D-05 3.58D-05
# d= 0,ls=0.0,diis 3 -959.1164841851 -1.70D-05 3.46D-05 1.29D-05 981.8
# 2.77D-05 1.14D-05
# d= 0,ls=0.0,diis 4 -959.1164896149 -5.43D-06 1.19D-05 2.26D-06 986.2
# 9.12D-06 2.17D-06
# d= 0,ls=0.0,diis 5 -959.1164907577 -1.14D-06 4.17D-06 1.69D-07 990.5
# 2.25D-06 1.33D-07
# d= 0,ls=0.0,diis 6 -959.1164908263 -6.86D-08 8.94D-07 3.96D-09 994.9
# 5.95D-07 3.72D-09
#
#
# Total DFT energy = -959.116490826289
# One electron energy = -1570.915720206882
# Coulomb energy = 548.906077880766
# Exchange-Corr. energy = -62.252479512506
# Nuclear repulsion energy = 125.008950722611
#
# COSMO energy = 0.136680289721
#
# Numeric. integr. density = 40.999999862452
#
# Total iterative time = 33.2s
#
#
# COSMO solvation results
# -----------------------
#
# gas phase energy = -959.113560969555
# sol phase energy = -959.116490826289
# (electrostatic) solvation energy = 0.002929856734 ( 1.84 kcal/mol)
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015882D+02
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653934 2 Cl s 30 0.411632 2 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015882D+02
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653934 4 Cl s 77 0.411632 4 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.029713D+01
# MO Center= -6.1D-01, 1.8D-01, -3.3D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565001 1 C s 2 0.453607 1 C s
# 10 0.058165 1 C s 6 0.029371 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.501657D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 7.0D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.612113 2 Cl s 32 0.500721 2 Cl s
# 31 -0.327218 2 Cl s 30 -0.121749 2 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.501604D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 7.0D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.612111 4 Cl s 79 0.500722 4 Cl s
# 78 -0.327218 4 Cl s 77 -0.121749 4 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.265690D+00
# MO Center= 7.3D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.977972 2 Cl px 38 -0.671409 2 Cl pz
# 37 -0.337856 2 Cl py 39 0.264447 2 Cl px
# 41 -0.181554 2 Cl pz 40 -0.091362 2 Cl py
# 42 0.041996 2 Cl px 44 -0.028854 2 Cl pz
#
# Vector 7 Occ=1.000000D+00 E=-7.265639D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.223998 4 Cl pz 88 0.330977 4 Cl pz
# 84 0.112236 4 Cl py 83 0.102951 4 Cl px
# 91 0.052593 4 Cl pz 87 0.030346 4 Cl py
# 86 0.027836 4 Cl px
#
# Vector 8 Occ=1.000000D+00 E=-7.257857D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.093789 2 Cl py 36 0.527838 2 Cl px
# 40 0.295676 2 Cl py 38 0.218333 2 Cl pz
# 39 0.142683 2 Cl px 41 0.059023 2 Cl pz
# 43 0.046216 2 Cl py
#
# Vector 9 Occ=1.000000D+00 E=-7.257805D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 1.006039 4 Cl py 83 0.698402 4 Cl px
# 87 0.271953 4 Cl py 86 0.188793 4 Cl px
# 85 -0.150931 4 Cl pz 90 0.042487 4 Cl py
# 88 -0.040804 4 Cl pz 89 0.029502 4 Cl px
#
# Vector 10 Occ=1.000000D+00 E=-7.255871D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.011862 2 Cl pz 36 0.535598 2 Cl px
# 37 -0.460453 2 Cl py 41 0.273521 2 Cl pz
# 39 0.144780 2 Cl px 40 -0.124467 2 Cl py
# 44 0.042682 2 Cl pz
#
# Vector 11 Occ=1.000000D+00 E=-7.255818D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.012100 4 Cl px 84 -0.705680 4 Cl py
# 86 0.273585 4 Cl px 87 -0.190755 4 Cl py
# 89 0.042696 4 Cl px 90 -0.029761 4 Cl py
#
# Vector 12 Occ=1.000000D+00 E=-9.308222D-01
# MO Center= -1.1D-01, 2.4D-02, -5.9D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.416123 2 Cl s 81 0.415859 4 Cl s
# 6 0.289148 1 C s 33 -0.232381 2 Cl s
# 80 -0.232223 4 Cl s 35 0.151102 2 Cl s
# 82 0.150965 4 Cl s 32 -0.127723 2 Cl s
# 79 -0.127631 4 Cl s 2 -0.101831 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.601478D-01
# MO Center= 1.1D-02, -2.9D-02, 1.1D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.507440 2 Cl s 81 -0.507581 4 Cl s
# 33 -0.282033 2 Cl s 80 0.282119 4 Cl s
# 35 0.196567 2 Cl s 82 -0.196698 4 Cl s
# 32 -0.154970 2 Cl s 79 0.155011 4 Cl s
# 9 -0.095925 1 C pz 31 0.075837 2 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.516057D-01
# MO Center= -3.6D-01, 2.0D-01, -2.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.430179 1 C s 34 -0.289944 2 Cl s
# 81 -0.290091 4 Cl s 35 -0.176447 2 Cl s
# 82 -0.176532 4 Cl s 33 0.163288 2 Cl s
# 80 0.163372 4 Cl s 10 0.156940 1 C s
# 2 -0.137597 1 C s 68 0.134706 3 H s
#
# Vector 15 Occ=1.000000D+00 E=-4.967149D-01
# MO Center= -4.0D-01, 2.3D-01, -2.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.217396 2 Cl pz 94 -0.197129 4 Cl pz
# 68 -0.190859 3 H s 7 0.174187 1 C px
# 8 -0.165195 1 C py 38 -0.141466 2 Cl pz
# 67 -0.131988 3 H s 85 0.128684 4 Cl pz
# 3 0.119076 1 C px 9 0.119252 1 C pz
#
# Vector 16 Occ=1.000000D+00 E=-4.756583D-01
# MO Center= -5.0D-03, -2.0D-02, 3.5D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.311538 4 Cl pz 45 0.284172 2 Cl px
# 9 0.224029 1 C pz 85 0.205600 4 Cl pz
# 36 -0.185859 2 Cl px 91 -0.153101 4 Cl pz
# 82 -0.147980 4 Cl s 35 0.147116 2 Cl s
# 5 0.139872 1 C pz 42 0.137913 2 Cl px
#
# Vector 17 Occ=1.000000D+00 E=-4.269071D-01
# MO Center= -1.8D-01, -1.3D-02, -8.0D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.266633 2 Cl py 93 0.232162 4 Cl py
# 92 0.198547 4 Cl px 8 0.192498 1 C py
# 37 -0.165956 2 Cl py 7 0.155362 1 C px
# 84 -0.144593 4 Cl py 49 0.133042 2 Cl py
# 45 0.132189 2 Cl px 12 0.126120 1 C py
#
# Vector 18 Occ=1.000000D+00 E=-3.565102D-01
# MO Center= 1.0D-01, -6.4D-02, 6.0D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.381956 2 Cl py 93 -0.377558 4 Cl py
# 37 -0.236315 2 Cl py 49 0.235795 2 Cl py
# 84 0.233599 4 Cl py 96 -0.234580 4 Cl py
# 43 0.179154 2 Cl py 90 -0.177143 4 Cl py
# 92 -0.158599 4 Cl px 45 0.150206 2 Cl px
#
# Vector 19 Occ=1.000000D+00 E=-3.478462D-01
# MO Center= 2.2D-02, -1.8D-02, 8.3D-03, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.295685 4 Cl px 45 0.240344 2 Cl px
# 47 0.233848 2 Cl pz 93 -0.214387 4 Cl py
# 95 0.191677 4 Cl px 46 -0.184479 2 Cl py
# 83 -0.184476 4 Cl px 50 0.161325 2 Cl pz
# 36 -0.152154 2 Cl px 38 -0.143815 2 Cl pz
#
# Vector 20 Occ=1.000000D+00 E=-3.380854D-01
# MO Center= 6.9D-02, -4.8D-02, 4.8D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.391417 2 Cl pz 92 -0.371235 4 Cl px
# 50 0.254622 2 Cl pz 95 -0.246041 4 Cl px
# 38 -0.244116 2 Cl pz 83 0.227170 4 Cl px
# 44 0.186166 2 Cl pz 89 -0.172245 4 Cl px
# 93 0.160132 4 Cl py 45 0.138658 2 Cl px
#
# Vector 21 Occ=1.000000D+00 E=-2.303857D-01
# MO Center= -3.5D-01, 6.6D-03, -1.6D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.334707 1 C py 8 0.310361 1 C py
# 93 -0.237142 4 Cl py 46 -0.224851 2 Cl py
# 11 0.213535 1 C px 96 -0.205493 4 Cl py
# 4 0.204134 1 C py 7 0.198148 1 C px
# 49 -0.198844 2 Cl py 45 -0.172010 2 Cl px
#
# Vector 22 Occ=0.000000D+00 E=-2.520379D-02
# MO Center= -1.7D-01, 9.2D-02, -1.1D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.147833 1 C s 51 -1.404750 2 Cl s
# 98 -1.391426 4 Cl s 10 1.216046 1 C s
# 70 -0.641768 3 H s 101 0.610355 4 Cl pz
# 15 0.525792 1 C px 54 -0.414813 2 Cl pz
# 52 0.405655 2 Cl px 97 0.392700 4 Cl pz
#
# Vector 23 Occ=0.000000D+00 E= 7.182781D-04
# MO Center= -6.9D-01, 7.1D-01, -5.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.590233 3 H s 14 1.586501 1 C s
# 51 -1.527684 2 Cl s 98 -1.510604 4 Cl s
# 15 1.306265 1 C px 16 -1.044208 1 C py
# 17 0.843411 1 C pz 101 0.713354 4 Cl pz
# 54 -0.597208 2 Cl pz 52 0.480704 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 1.876634D-02
# MO Center= 2.1D-01, -7.9D-02, 1.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 98 -2.668008 4 Cl s 51 2.649417 2 Cl s
# 17 2.112634 1 C pz 101 1.357347 4 Cl pz
# 52 -1.157416 2 Cl px 15 -0.966188 1 C px
# 54 0.582785 2 Cl pz 16 0.494959 1 C py
# 53 0.465706 2 Cl py 99 0.263606 4 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 3.932476D-02
# MO Center= -1.7D-01, 1.3D-02, -8.3D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.771641 1 C s 70 -2.476991 3 H s
# 10 -1.697727 1 C s 51 -1.126322 2 Cl s
# 98 -1.129516 4 Cl s 101 0.803196 4 Cl pz
# 52 0.744281 2 Cl px 53 -0.515058 2 Cl py
# 97 -0.389011 4 Cl pz 69 -0.374623 3 H s
#
# Vector 26 Occ=0.000000D+00 E= 5.348338D-02
# MO Center= -2.7D-01, 1.4D-01, -1.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 0.910332 1 C s 15 0.776088 1 C px
# 51 -0.695641 2 Cl s 98 -0.684458 4 Cl s
# 52 0.462700 2 Cl px 100 0.460654 4 Cl py
# 53 0.379120 2 Cl py 17 0.322417 1 C pz
# 99 0.300590 4 Cl px 101 0.247270 4 Cl pz
#
# Vector 27 Occ=0.000000D+00 E= 6.439867D-02
# MO Center= -7.8D-01, 2.6D-01, -4.2D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 0.755091 1 C pz 54 0.666307 2 Cl pz
# 13 -0.659167 1 C pz 97 -0.562670 4 Cl pz
# 99 -0.561667 4 Cl px 50 -0.468712 2 Cl pz
# 51 0.464765 2 Cl s 98 -0.461953 4 Cl s
# 35 -0.437152 2 Cl s 82 0.436912 4 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.523584D-02
# MO Center= -4.5D-02, 4.4D-02, -3.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.302012 1 C s 51 -4.757822 2 Cl s
# 98 -4.762558 4 Cl s 15 3.129439 1 C px
# 17 1.707583 1 C pz 54 -1.340767 2 Cl pz
# 16 -1.111691 1 C py 99 -1.040569 4 Cl px
# 10 -0.952367 1 C s 101 0.663564 4 Cl pz
#
# Vector 29 Occ=0.000000D+00 E= 8.913385D-02
# MO Center= 1.0D-01, -1.2D-01, 6.6D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 1.287164 2 Cl py 100 -1.255959 4 Cl py
# 99 -0.490830 4 Cl px 49 -0.459815 2 Cl py
# 52 0.453045 2 Cl px 96 0.444782 4 Cl py
# 95 0.159965 4 Cl px 48 -0.135905 2 Cl px
# 101 0.127965 4 Cl pz 46 -0.074086 2 Cl py
#
# Vector 30 Occ=0.000000D+00 E= 9.451804D-02
# MO Center= 1.9D-01, 2.7D-01, -7.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.395341 2 Cl s 70 -1.991451 3 H s
# 15 -1.610807 1 C px 98 1.386146 4 Cl s
# 10 -1.187674 1 C s 14 -0.930516 1 C s
# 100 0.820814 4 Cl py 54 -0.756635 2 Cl pz
# 50 0.699912 2 Cl pz 48 -0.578663 2 Cl px
#
# Vector 31 Occ=0.000000D+00 E= 9.467832D-02
# MO Center= -3.6D-01, 2.4D-01, 5.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 98 2.086417 4 Cl s 17 -1.680507 1 C pz
# 97 -0.955175 4 Cl pz 101 0.873808 4 Cl pz
# 70 -0.745949 3 H s 51 -0.630568 2 Cl s
# 13 -0.621204 1 C pz 48 0.598543 2 Cl px
# 52 -0.584741 2 Cl px 82 0.498644 4 Cl s
#
# Vector 32 Occ=0.000000D+00 E= 9.922363D-02
# MO Center= -7.6D-01, -5.8D-01, -1.9D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 1.773084 1 C px 53 -1.266349 2 Cl py
# 16 1.192136 1 C py 99 -0.988838 4 Cl px
# 100 -0.967112 4 Cl py 70 0.848985 3 H s
# 69 0.752318 3 H s 54 -0.703020 2 Cl pz
# 101 0.613014 4 Cl pz 10 -0.520971 1 C s
#
# Vector 33 Occ=0.000000D+00 E= 1.194364D-01
# MO Center= 4.2D-01, -1.8D-01, 2.4D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.846379 1 C pz 99 1.854877 4 Cl px
# 54 -1.782676 2 Cl pz 15 -1.315274 1 C px
# 51 1.130302 2 Cl s 98 -1.124748 4 Cl s
# 52 -0.901021 2 Cl px 100 -0.732557 4 Cl py
# 16 0.676859 1 C py 48 0.389506 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.313028D-01
# MO Center= -1.1D+00, 8.2D-01, -7.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 6.725649 2 Cl s 98 6.721604 4 Cl s
# 70 -6.561056 3 H s 14 -4.604808 1 C s
# 15 -4.198914 1 C px 16 3.972647 1 C py
# 17 -2.881402 1 C pz 101 -2.004404 4 Cl pz
# 54 1.711468 2 Cl pz 35 -1.612853 2 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.407221D-01
# MO Center= -3.4D-01, 3.2D-01, -2.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.220626 1 C s 51 -9.708277 2 Cl s
# 98 -9.684581 4 Cl s 70 -4.410597 3 H s
# 101 3.605970 4 Cl pz 52 2.736708 2 Cl px
# 54 -1.751603 2 Cl pz 35 1.741756 2 Cl s
# 82 1.736993 4 Cl s 53 -1.637525 2 Cl py
#
# Vector 36 Occ=0.000000D+00 E= 1.742550D-01
# MO Center= -7.7D-01, 4.2D-01, -4.5D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 4.301155 3 H s 16 -3.737701 1 C py
# 51 -3.203825 2 Cl s 70 2.889277 3 H s
# 10 -2.616505 1 C s 15 2.623926 1 C px
# 98 -1.649780 4 Cl s 17 1.496591 1 C pz
# 100 1.011963 4 Cl py 12 -0.875002 1 C py
#
# Vector 37 Occ=0.000000D+00 E= 1.742810D-01
# MO Center= -5.2D-01, 1.5D-01, -2.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 98 -14.147198 4 Cl s 51 13.858599 2 Cl s
# 17 8.676473 1 C pz 101 4.377018 4 Cl pz
# 52 -4.009620 2 Cl px 15 -3.819916 1 C px
# 82 3.100431 4 Cl s 35 -3.042649 2 Cl s
# 16 1.832633 1 C py 53 1.649825 2 Cl py
#
# Vector 38 Occ=0.000000D+00 E= 3.374062D-01
# MO Center= 8.6D-02, 6.6D-03, 3.5D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.240875 1 C s 51 -2.175600 2 Cl s
# 98 -2.177400 4 Cl s 69 -2.060308 3 H s
# 10 1.771806 1 C s 35 1.680847 2 Cl s
# 82 1.676528 4 Cl s 101 1.377551 4 Cl pz
# 52 1.164078 2 Cl px 16 1.141888 1 C py
#
# Vector 39 Occ=0.000000D+00 E= 3.570103D-01
# MO Center= -1.6D-02, 8.2D-02, -3.0D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.820761 2 Cl s 82 -0.814928 4 Cl s
# 112 0.672567 4 Cl dyz 62 -0.559778 2 Cl dxy
# 101 -0.536082 4 Cl pz 48 -0.520486 2 Cl px
# 54 -0.514421 2 Cl pz 97 0.516960 4 Cl pz
# 28 -0.445827 1 C dyz 52 0.405954 2 Cl px
#
# Vector 40 Occ=0.000000D+00 E= 3.672606D-01
# MO Center= -1.3D-01, -6.9D-02, -5.8D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.546185 2 Cl s 82 -1.530465 4 Cl s
# 54 -1.236707 2 Cl pz 97 1.201029 4 Cl pz
# 101 -1.181905 4 Cl pz 17 1.062394 1 C pz
# 50 0.910580 2 Cl pz 48 -0.689400 2 Cl px
# 99 0.677039 4 Cl px 49 0.530015 2 Cl py
#
# Vector 41 Occ=0.000000D+00 E= 3.799055D-01
# MO Center= -1.3D-01, -2.0D-01, -1.1D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.788780 1 C s 14 -6.604032 1 C s
# 6 -3.288242 1 C s 98 2.352678 4 Cl s
# 51 2.335371 2 Cl s 24 -1.843039 1 C dxx
# 27 -1.699399 1 C dyy 29 -1.684447 1 C dzz
# 97 1.479520 4 Cl pz 15 -1.433667 1 C px
#
# Vector 42 Occ=0.000000D+00 E= 4.035128D-01
# MO Center= 7.1D-02, -7.2D-02, 4.0D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 -2.617999 1 C s 10 2.465754 1 C s
# 35 -1.615505 2 Cl s 82 -1.616078 4 Cl s
# 70 1.507952 3 H s 97 1.420507 4 Cl pz
# 48 1.152182 2 Cl px 15 0.920654 1 C px
# 101 -0.905126 4 Cl pz 52 -0.848389 2 Cl px
#
# Vector 43 Occ=0.000000D+00 E= 4.145187D-01
# MO Center= 4.7D-02, -3.6D-02, 2.1D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.625005 1 C pz 97 1.563068 4 Cl pz
# 50 1.082793 2 Cl pz 48 -1.054401 2 Cl px
# 11 -0.743718 1 C px 51 0.660963 2 Cl s
# 63 -0.624677 2 Cl dxz 98 -0.596542 4 Cl s
# 82 -0.577785 4 Cl s 35 0.542261 2 Cl s
#
# Vector 44 Occ=0.000000D+00 E= 4.155004D-01
# MO Center= -6.3D-02, -1.3D-01, -1.6D-03, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.834137 1 C s 70 2.406464 3 H s
# 16 -2.196098 1 C py 14 -1.915906 1 C s
# 69 1.808020 3 H s 15 1.459048 1 C px
# 100 1.309187 4 Cl py 51 -1.274018 2 Cl s
# 98 -1.273756 4 Cl s 6 -1.264211 1 C s
#
# Vector 45 Occ=0.000000D+00 E= 4.242395D-01
# MO Center= -2.4D-02, 1.9D-01, -3.9D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.628380 1 C s 69 -2.697102 3 H s
# 70 -2.482366 3 H s 51 -2.204427 2 Cl s
# 98 -2.203917 4 Cl s 10 1.879072 1 C s
# 16 1.519363 1 C py 97 1.233990 4 Cl pz
# 48 0.980716 2 Cl px 49 -0.819142 2 Cl py
#
# Vector 46 Occ=0.000000D+00 E= 4.256270D-01
# MO Center= 5.9D-01, 4.5D-02, 2.6D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.520161 1 C s 10 2.219811 1 C s
# 51 -2.200458 2 Cl s 98 -2.205580 4 Cl s
# 35 1.938144 2 Cl s 82 1.938995 4 Cl s
# 95 1.425286 4 Cl px 15 1.114588 1 C px
# 54 -1.069303 2 Cl pz 50 0.974357 2 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 4.317217D-01
# MO Center= 1.8D-01, -5.3D-02, 1.0D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.100293 2 Cl py 96 -1.063465 4 Cl py
# 100 0.878898 4 Cl py 53 -0.849100 2 Cl py
# 48 -0.820654 2 Cl px 13 0.757740 1 C pz
# 95 0.734729 4 Cl px 82 -0.724752 4 Cl s
# 97 0.718329 4 Cl pz 35 0.714278 2 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 4.377065D-01
# MO Center= 2.4D-01, -1.3D-01, 1.4D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.477095 2 Cl px 95 -1.322080 4 Cl px
# 99 1.120591 4 Cl px 52 -1.059397 2 Cl px
# 13 -0.811080 1 C pz 97 -0.782454 4 Cl pz
# 35 -0.627836 2 Cl s 82 0.629663 4 Cl s
# 65 -0.624849 2 Cl dyz 17 0.618021 1 C pz
#
# Vector 49 Occ=0.000000D+00 E= 4.603609D-01
# MO Center= -3.5D-01, -1.3D-01, -1.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.390532 1 C s 12 -0.776754 1 C py
# 6 -0.763292 1 C s 16 0.728336 1 C py
# 14 0.637675 1 C s 27 -0.476407 1 C dyy
# 24 -0.450119 1 C dxx 29 -0.429029 1 C dzz
# 68 0.420743 3 H s 48 -0.414413 2 Cl px
#
# Vector 50 Occ=0.000000D+00 E= 4.671353D-01
# MO Center= -3.6D-01, 1.3D-01, -1.9D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.787205 1 C s 70 3.156969 3 H s
# 51 -2.865339 2 Cl s 98 -2.851335 4 Cl s
# 15 2.050469 1 C px 6 -1.828695 1 C s
# 16 -1.794897 1 C py 69 1.785415 3 H s
# 17 1.369493 1 C pz 50 -1.169900 2 Cl pz
#
# Vector 51 Occ=0.000000D+00 E= 4.806387D-01
# MO Center= 1.9D-01, 2.4D-01, 3.5D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.283412 2 Cl s 98 -3.288416 4 Cl s
# 17 1.401874 1 C pz 35 -1.352758 2 Cl s
# 82 1.350000 4 Cl s 13 1.114211 1 C pz
# 96 1.096777 4 Cl py 53 0.937151 2 Cl py
# 48 -0.884614 2 Cl px 101 0.824778 4 Cl pz
#
# Vector 52 Occ=0.000000D+00 E= 4.849727D-01
# MO Center= -1.0D-01, -3.3D-01, 3.4D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 4.533215 2 Cl s 98 -4.533693 4 Cl s
# 17 1.973374 1 C pz 35 -1.883560 2 Cl s
# 82 1.872506 4 Cl s 13 1.494412 1 C pz
# 52 -1.245735 2 Cl px 101 1.096602 4 Cl pz
# 49 1.059140 2 Cl py 97 0.982906 4 Cl pz
#
# Vector 53 Occ=0.000000D+00 E= 5.291563D-01
# MO Center= -1.1D+00, -5.7D-02, -4.8D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.039765 1 C s 10 -5.603744 1 C s
# 51 -3.481882 2 Cl s 98 -3.483312 4 Cl s
# 35 3.391897 2 Cl s 82 3.388987 4 Cl s
# 69 1.760636 3 H s 6 1.708854 1 C s
# 11 1.634264 1 C px 34 -1.271973 2 Cl s
#
# Vector 54 Occ=0.000000D+00 E= 5.355873D-01
# MO Center= -1.1D+00, 1.0D+00, -7.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.147448 1 C s 69 -4.236318 3 H s
# 14 -3.299920 1 C s 6 -2.168967 1 C s
# 12 2.048391 1 C py 51 1.543341 2 Cl s
# 98 1.543968 4 Cl s 35 -1.403307 2 Cl s
# 82 -1.401063 4 Cl s 29 -1.269399 1 C dzz
#
# Vector 55 Occ=0.000000D+00 E= 5.936027D-01
# MO Center= -2.5D-01, 2.3D-01, -1.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.726061 1 C s 35 8.476709 2 Cl s
# 82 8.441069 4 Cl s 51 -6.296944 2 Cl s
# 98 -6.268926 4 Cl s 10 -5.985644 1 C s
# 34 -2.930289 2 Cl s 81 -2.917319 4 Cl s
# 6 2.098502 1 C s 15 2.028461 1 C px
#
# Vector 56 Occ=0.000000D+00 E= 5.957932D-01
# MO Center= 7.1D-02, -5.4D-02, 4.9D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -7.899916 4 Cl s 35 7.854396 2 Cl s
# 98 6.439597 4 Cl s 51 -6.403992 2 Cl s
# 17 -3.205441 1 C pz 81 2.876525 4 Cl s
# 34 -2.860788 2 Cl s 101 -2.108748 4 Cl pz
# 61 -1.770828 2 Cl dxx 113 1.691144 4 Cl dzz
#
# Vector 57 Occ=0.000000D+00 E= 6.678016D-01
# MO Center= -3.8D-01, 2.0D-01, -2.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.164355 2 Cl s 82 -5.168211 4 Cl s
# 51 -4.407862 2 Cl s 98 4.411087 4 Cl s
# 17 -3.018036 1 C pz 13 2.442071 1 C pz
# 34 -1.635553 2 Cl s 81 1.636933 4 Cl s
# 52 1.530897 2 Cl px 15 1.393363 1 C px
#
# Vector 58 Occ=0.000000D+00 E= 7.375150D-01
# MO Center= -3.8D-01, 1.5D-01, -2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 2.277122 1 C py 68 -1.837815 3 H s
# 35 1.779530 2 Cl s 82 1.775849 4 Cl s
# 70 1.663742 3 H s 16 -1.565677 1 C py
# 10 1.456957 1 C s 51 -1.016733 2 Cl s
# 98 -1.015625 4 Cl s 112 0.902659 4 Cl dyz
#
# Vector 59 Occ=0.000000D+00 E= 7.678344D-01
# MO Center= -8.3D-02, -3.3D-02, -3.5D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.677837 1 C s 35 2.411959 2 Cl s
# 82 2.389706 4 Cl s 68 1.682526 3 H s
# 6 -1.400163 1 C s 12 -1.196722 1 C py
# 34 -1.108047 2 Cl s 11 1.095667 1 C px
# 81 -1.099288 4 Cl s 51 -0.935441 2 Cl s
#
# Vector 60 Occ=0.000000D+00 E= 8.307024D-01
# MO Center= -9.7D-02, 1.2D-02, -4.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.038481 2 Cl s 82 -5.034986 4 Cl s
# 34 -2.096984 2 Cl s 81 2.096938 4 Cl s
# 51 -2.050220 2 Cl s 98 2.050228 4 Cl s
# 111 1.489465 4 Cl dyy 97 1.407850 4 Cl pz
# 64 -1.385916 2 Cl dyy 108 1.378586 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.832292D-01
# MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.082514 1 C s 35 -4.786418 2 Cl s
# 82 -4.806222 4 Cl s 11 2.788720 1 C px
# 14 -2.296278 1 C s 98 1.549803 4 Cl s
# 51 1.541982 2 Cl s 34 1.487526 2 Cl s
# 81 1.494689 4 Cl s 13 1.356826 1 C pz
#
# Vector 62 Occ=0.000000D+00 E= 9.043090D-01
# MO Center= -6.7D-01, 1.4D-01, -3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.617256 2 Cl s 82 -3.610108 4 Cl s
# 13 1.938485 1 C pz 34 -1.197183 2 Cl s
# 81 1.195028 4 Cl s 51 -1.185652 2 Cl s
# 98 1.183206 4 Cl s 28 -1.050880 1 C dyz
# 48 -0.989491 2 Cl px 64 -0.937034 2 Cl dyy
#
# Vector 63 Occ=0.000000D+00 E= 1.016262D+00
# MO Center= -5.3D-01, 2.0D-01, -2.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.934014 1 C s 35 -4.170628 2 Cl s
# 82 -4.174473 4 Cl s 14 -3.848790 1 C s
# 25 -2.093348 1 C dxy 68 -1.956970 3 H s
# 6 -1.533858 1 C s 34 1.375171 2 Cl s
# 81 1.376430 4 Cl s 24 -1.239526 1 C dxx
#
# Vector 64 Occ=0.000000D+00 E= 1.117456D+00
# MO Center= -5.3D-01, 2.4D-01, -3.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.514184 1 C s 35 -4.478685 2 Cl s
# 82 -4.462095 4 Cl s 14 -3.950010 1 C s
# 27 -2.755433 1 C dyy 6 -2.076183 1 C s
# 51 1.881492 2 Cl s 98 1.878086 4 Cl s
# 11 1.770859 1 C px 12 -1.325993 1 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.157775D+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
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.043574 2 Cl s 82 -5.063437 4 Cl s
# 13 4.278695 1 C pz 11 -1.970857 1 C px
# 26 1.678199 1 C dxz 97 1.639776 4 Cl pz
# 48 -1.399075 2 Cl px 34 -1.342661 2 Cl s
# 81 1.347618 4 Cl s 98 1.098543 4 Cl s
#
# Vector 66 Occ=0.000000D+00 E= 1.203854D+00
# MO Center= -3.9D-01, 5.1D-02, -1.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.425593 1 C s 26 -2.551157 1 C dxz
# 68 2.334857 3 H s 35 -2.218201 2 Cl s
# 82 -2.218598 4 Cl s 24 -2.185475 1 C dxx
# 6 -2.111279 1 C s 27 -2.066670 1 C dyy
# 28 1.457656 1 C dyz 69 -1.458482 3 H s
#
# Vector 67 Occ=0.000000D+00 E= 1.299136D+00
# MO Center= -7.7D-01, 3.4D-01, -4.4D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 1.963998 1 C dyz 26 -1.772929 1 C dxz
# 29 -1.757708 1 C dzz 25 -1.715804 1 C dxy
# 76 -1.309969 3 H pz 24 1.197508 1 C dxx
# 113 1.095766 4 Cl dzz 63 1.088797 2 Cl dxz
# 94 -0.982703 4 Cl pz 13 -0.802058 1 C pz
#
# Vector 68 Occ=0.000000D+00 E= 1.375328D+00
# MO Center= -7.0D-01, 1.6D-01, -3.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.500795 1 C s 6 -4.143963 1 C s
# 68 4.026696 3 H s 29 -3.653105 1 C dzz
# 24 -3.375450 1 C dxx 27 -3.269987 1 C dyy
# 25 2.031768 1 C dxy 69 1.881660 3 H s
# 75 -1.873814 3 H py 35 1.665040 2 Cl s
#
# Vector 69 Occ=0.000000D+00 E= 1.455821D+00
# MO Center= -1.1D+00, 7.0D-01, -6.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.371337 1 C s 68 -2.800248 3 H s
# 14 -2.759069 1 C s 69 -2.766160 3 H s
# 29 -2.726615 1 C dzz 24 -2.035685 1 C dxx
# 27 -1.642136 1 C dyy 11 -1.520073 1 C px
# 12 1.504357 1 C py 75 1.382563 3 H py
#
# Vector 70 Occ=0.000000D+00 E= 1.731313D+00
# MO Center= 1.5D-01, -8.3D-02, 7.5D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.690793 2 Cl s 82 -11.610464 4 Cl s
# 51 -5.296448 2 Cl s 98 5.265371 4 Cl s
# 61 -3.637785 2 Cl dxx 64 -3.625529 2 Cl dyy
# 113 3.612122 4 Cl dzz 66 -3.587017 2 Cl dzz
# 108 3.572822 4 Cl dxx 111 3.590340 4 Cl dyy
#
# Vector 71 Occ=0.000000D+00 E= 1.751903D+00
# MO Center= 1.0D-01, -6.7D-02, 7.4D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 11.375249 4 Cl s 35 11.292112 2 Cl s
# 14 7.272420 1 C s 10 -5.445556 1 C s
# 98 -4.589842 4 Cl s 51 -4.551301 2 Cl s
# 113 -3.679498 4 Cl dzz 61 -3.568602 2 Cl dxx
# 66 -3.550043 2 Cl dzz 108 -3.495478 4 Cl dxx
#
# Vector 72 Occ=0.000000D+00 E= 2.204573D+00
# MO Center= 3.9D-02, -4.6D-02, 2.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 -1.302792 2 Cl py 93 -1.259697 4 Cl py
# 43 1.221981 2 Cl py 90 1.178439 4 Cl py
# 49 0.736420 2 Cl py 96 0.724645 4 Cl py
# 92 -0.627845 4 Cl px 14 -0.596526 1 C s
# 89 0.591166 4 Cl px 45 -0.552862 2 Cl px
#
# Vector 73 Occ=0.000000D+00 E= 2.222033D+00
# MO Center= 1.4D-01, -8.1D-02, 8.3D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.416301 4 Cl px 89 1.308716 4 Cl px
# 47 1.024604 2 Cl pz 95 0.920480 4 Cl px
# 44 -0.900756 2 Cl pz 45 0.833832 2 Cl px
# 42 -0.828668 2 Cl px 46 0.672945 2 Cl py
# 48 -0.648481 2 Cl px 43 -0.591567 2 Cl py
#
# Vector 74 Occ=0.000000D+00 E= 2.257939D+00
# MO Center= 2.3D-01, -5.1D-02, 1.2D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.395407 4 Cl py 90 -1.244873 4 Cl py
# 46 -1.075955 2 Cl py 43 0.997564 2 Cl py
# 47 0.985885 2 Cl pz 44 -0.824063 2 Cl pz
# 96 -0.817220 4 Cl py 49 0.665922 2 Cl py
# 50 -0.542779 2 Cl pz 103 -0.501657 4 Cl dxy
#
# Vector 75 Occ=0.000000D+00 E= 2.270064D+00
# MO Center= 1.1D-01, -4.7D-02, 6.1D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.183444 4 Cl px 47 1.074538 2 Cl pz
# 89 -1.071106 4 Cl px 44 -1.016010 2 Cl pz
# 14 -0.779142 1 C s 68 0.702805 3 H s
# 45 0.694159 2 Cl px 50 -0.674555 2 Cl pz
# 95 -0.677356 4 Cl px 93 -0.605499 4 Cl py
#
# Vector 76 Occ=0.000000D+00 E= 2.309809D+00
# MO Center= 9.0D-02, -9.1D-02, 5.9D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.165930 4 Cl pz 45 -1.017576 2 Cl px
# 91 -0.977026 4 Cl pz 42 0.861346 2 Cl px
# 46 0.640800 2 Cl py 57 -0.609948 2 Cl dxz
# 97 -0.605467 4 Cl pz 13 0.552450 1 C pz
# 43 -0.546454 2 Cl py 48 0.506284 2 Cl px
#
# Vector 77 Occ=0.000000D+00 E= 2.326443D+00
# MO Center= 1.0D-01, -4.8D-02, 5.4D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.785184 1 C s 68 1.186081 3 H s
# 103 0.859278 4 Cl dxy 45 0.807096 2 Cl px
# 94 0.680306 4 Cl pz 42 -0.668195 2 Cl px
# 56 0.659661 2 Cl dxy 109 -0.571790 4 Cl dxy
# 91 -0.558324 4 Cl pz 69 -0.550292 3 H s
#
# Vector 78 Occ=0.000000D+00 E= 2.336364D+00
# MO Center= 1.8D-01, -1.1D-01, 8.7D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.916693 2 Cl dyz 103 0.668414 4 Cl dxy
# 65 -0.626588 2 Cl dyz 105 -0.575290 4 Cl dyy
# 102 0.520081 4 Cl dxx 68 0.503269 3 H s
# 109 -0.449001 4 Cl dxy 56 0.415821 2 Cl dxy
# 57 0.415498 2 Cl dxz 111 0.415953 4 Cl dyy
#
# Vector 79 Occ=0.000000D+00 E= 2.338589D+00
# MO Center= 3.7D-02, -3.1D-02, 4.5D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.137327 2 Cl dyz 103 -0.939752 4 Cl dxy
# 65 -0.735673 2 Cl dyz 109 0.621977 4 Cl dxy
# 46 0.457754 2 Cl py 93 -0.442729 4 Cl py
# 105 0.433316 4 Cl dyy 43 -0.397664 2 Cl py
# 102 -0.398729 4 Cl dxx 90 0.385410 4 Cl py
#
# Vector 80 Occ=0.000000D+00 E= 2.355703D+00
# MO Center= 7.6D-02, -6.7D-02, 5.4D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.912016 4 Cl pz 51 0.884787 2 Cl s
# 98 -0.882768 4 Cl s 17 0.785401 1 C pz
# 47 -0.733721 2 Cl pz 103 -0.673221 4 Cl dxy
# 91 0.646713 4 Cl pz 45 0.591675 2 Cl px
# 57 -0.567931 2 Cl dxz 44 0.543988 2 Cl pz
#
# Vector 81 Occ=0.000000D+00 E= 2.408527D+00
# MO Center= -6.4D-02, 9.8D-02, -5.3D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.438436 1 C s 35 -1.027985 2 Cl s
# 82 -1.026726 4 Cl s 68 -0.955226 3 H s
# 94 -0.949320 4 Cl pz 57 -0.897587 2 Cl dxz
# 45 -0.760439 2 Cl px 70 0.749958 3 H s
# 91 0.709466 4 Cl pz 69 0.684509 3 H s
#
# Vector 82 Occ=0.000000D+00 E= 2.442156D+00
# MO Center= 8.7D-02, -7.4D-02, 5.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.128186 4 Cl dyz 112 -1.037824 4 Cl dyz
# 56 -0.870787 2 Cl dxy 62 0.773740 2 Cl dxy
# 28 -0.734245 1 C dyz 104 0.627036 4 Cl dxz
# 110 -0.520657 4 Cl dxz 59 0.477654 2 Cl dyz
# 61 0.474312 2 Cl dxx 55 -0.471449 2 Cl dxx
#
# Vector 83 Occ=0.000000D+00 E= 2.481214D+00
# MO Center= 6.4D-02, -4.4D-02, 4.4D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.025813 4 Cl dyz 112 -0.897620 4 Cl dyz
# 104 0.865099 4 Cl dxz 59 -0.822128 2 Cl dyz
# 110 -0.824277 4 Cl dxz 10 -0.738017 1 C s
# 65 0.710925 2 Cl dyz 12 -0.588012 1 C py
# 61 -0.554354 2 Cl dxx 55 0.517958 2 Cl dxx
#
# Vector 84 Occ=0.000000D+00 E= 2.502031D+00
# MO Center= 3.4D-02, -2.2D-02, 1.9D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.775254 3 H s 35 -1.663161 2 Cl s
# 82 -1.663455 4 Cl s 10 1.608359 1 C s
# 66 0.923580 2 Cl dzz 56 -0.756359 2 Cl dxy
# 69 -0.729484 3 H s 104 0.704097 4 Cl dxz
# 110 -0.695857 4 Cl dxz 6 -0.689316 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 2.519456D+00
# MO Center= 1.2D-01, -4.3D-02, 6.5D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.013946 4 Cl dxz 110 -0.858506 4 Cl dxz
# 35 -0.748474 2 Cl s 82 0.744629 4 Cl s
# 63 0.711350 2 Cl dxz 57 -0.680881 2 Cl dxz
# 106 -0.672535 4 Cl dyz 60 0.668990 2 Cl dzz
# 112 0.642429 4 Cl dyz 64 0.575897 2 Cl dyy
#
# Vector 86 Occ=0.000000D+00 E= 2.660618D+00
# MO Center= -4.7D-01, 2.3D-01, -2.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.202914 1 C s 35 -1.329064 2 Cl s
# 82 -1.313285 4 Cl s 14 -1.288210 1 C s
# 8 -1.136183 1 C py 4 0.902599 1 C py
# 7 -0.884910 1 C px 3 0.744195 1 C px
# 12 0.742601 1 C py 11 0.614926 1 C px
#
# Vector 87 Occ=0.000000D+00 E= 2.689395D+00
# MO Center= -6.8D-02, -3.0D-02, -2.4D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.868086 2 Cl s 82 -4.868738 4 Cl s
# 13 2.377434 1 C pz 111 1.318244 4 Cl dyy
# 34 -1.261271 2 Cl s 81 1.261466 4 Cl s
# 108 1.250296 4 Cl dxx 64 -1.117950 2 Cl dyy
# 11 -1.097661 1 C px 94 1.080705 4 Cl pz
#
# Vector 88 Occ=0.000000D+00 E= 2.736170D+00
# MO Center= -5.3D-01, 2.4D-01, -3.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.221713 3 H s 35 -2.825152 2 Cl s
# 82 -2.831405 4 Cl s 10 2.028292 1 C s
# 11 1.659699 1 C px 12 -1.430328 1 C py
# 13 1.108147 1 C pz 67 -1.104945 3 H s
# 70 -1.069080 3 H s 6 -1.061676 1 C s
#
# Vector 89 Occ=0.000000D+00 E= 2.969806D+00
# MO Center= -4.8D-01, 2.3D-01, -2.8D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.108094 3 H s 10 -2.546257 1 C s
# 35 2.475026 2 Cl s 82 2.478039 4 Cl s
# 94 -1.960099 4 Cl pz 29 -1.899000 1 C dzz
# 6 -1.557096 1 C s 45 -1.547902 2 Cl px
# 14 1.493787 1 C s 25 1.100096 1 C dxy
#
# Vector 90 Occ=0.000000D+00 E= 3.174398D+00
# MO Center= -7.2D-01, 3.3D-01, -4.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.955136 3 H s 10 -2.507214 1 C s
# 25 1.671931 1 C dxy 14 1.534027 1 C s
# 35 1.438462 2 Cl s 82 1.439832 4 Cl s
# 19 -1.304872 1 C dxy 28 1.014711 1 C dyz
# 26 -0.945793 1 C dxz 7 0.818956 1 C px
#
# Vector 91 Occ=0.000000D+00 E= 3.208338D+00
# MO Center= -5.3D-01, 1.6D-01, -2.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 2.010241 1 C pz 94 1.701948 4 Cl pz
# 45 -1.339028 2 Cl px 26 1.278115 1 C dxz
# 13 1.198692 1 C pz 5 -1.134452 1 C pz
# 113 -1.128222 4 Cl dzz 29 1.029224 1 C dzz
# 63 -0.949556 2 Cl dxz 7 -0.928004 1 C px
#
# Vector 92 Occ=0.000000D+00 E= 3.249162D+00
# MO Center= -6.6D-01, 2.7D-01, -3.7D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.236770 3 H s 6 -1.274263 1 C s
# 27 -1.257357 1 C dyy 11 1.092303 1 C px
# 10 1.040584 1 C s 35 -1.009817 2 Cl s
# 82 -1.009310 4 Cl s 29 -0.903493 1 C dzz
# 20 -0.800397 1 C dxz 18 -0.752025 1 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 3.285946D+00
# MO Center= -6.3D-01, 2.2D-01, -3.4D-01, r^2= 8.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.464911 1 C dyz 28 -1.148455 1 C dyz
# 82 0.918839 4 Cl s 20 0.913841 1 C dxz
# 35 -0.918109 2 Cl s 26 -0.813411 1 C dxz
# 13 -0.606628 1 C pz 18 -0.442970 1 C dxx
# 19 -0.436972 1 C dxy 24 0.405489 1 C dxx
#
# Vector 94 Occ=0.000000D+00 E= 3.397409D+00
# MO Center= -6.4D-01, 2.4D-01, -3.5D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.475780 3 H s 8 -2.071381 1 C py
# 7 2.057958 1 C px 6 -1.887155 1 C s
# 10 1.674303 1 C s 27 -1.482834 1 C dyy
# 9 1.443543 1 C pz 26 -1.413066 1 C dxz
# 28 1.340977 1 C dyz 75 -1.326203 3 H py
#
# Vector 95 Occ=0.000000D+00 E= 3.467081D+00
# MO Center= -5.5D-01, 1.8D-01, -3.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.288534 1 C s 6 -1.655838 1 C s
# 68 1.567379 3 H s 35 -1.373994 2 Cl s
# 82 -1.380510 4 Cl s 24 -1.267894 1 C dxx
# 27 -1.176494 1 C dyy 113 1.125856 4 Cl dzz
# 20 1.013185 1 C dxz 26 -0.936153 1 C dxz
#
# Vector 96 Occ=0.000000D+00 E= 3.476739D+00
# MO Center= -5.8D-01, 1.9D-01, -3.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.721535 2 Cl s 82 -1.717010 4 Cl s
# 20 -0.969262 1 C dxz 34 0.836947 2 Cl s
# 81 -0.836070 4 Cl s 113 0.839924 4 Cl dzz
# 26 0.804816 1 C dxz 23 -0.781404 1 C dzz
# 51 -0.782865 2 Cl s 98 0.781490 4 Cl s
#
# Vector 97 Occ=0.000000D+00 E= 3.930928D+00
# MO Center= -1.2D+00, 8.1D-01, -7.3D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.844159 3 H px 72 0.814316 3 H py
# 74 -0.707162 3 H px 75 -0.668781 3 H py
# 14 0.641956 1 C s 10 0.498973 1 C s
# 24 -0.396215 1 C dxx 98 -0.374400 4 Cl s
# 26 -0.372155 1 C dxz 51 -0.373744 2 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 4.001843D+00
# MO Center= -1.1D+00, 7.8D-01, -7.1D-01, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 -1.189854 2 Cl s 81 1.190588 4 Cl s
# 13 1.120462 1 C pz 73 1.064099 3 H pz
# 76 -1.057484 3 H pz 28 0.660934 1 C dyz
# 22 -0.531217 1 C dyz 11 -0.517291 1 C px
# 71 -0.491923 3 H px 74 0.488839 3 H px
#
# Vector 99 Occ=0.000000D+00 E= 4.463217D+00
# MO Center= 6.2D-02, -2.9D-02, 3.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.655201 2 Cl s 82 7.638675 4 Cl s
# 34 4.813461 2 Cl s 81 4.803600 4 Cl s
# 14 3.721927 1 C s 113 -3.135746 4 Cl dzz
# 61 -3.068742 2 Cl dxx 66 -3.070664 2 Cl dzz
# 64 -2.978850 2 Cl dyy 108 -2.992056 4 Cl dxx
#
# Vector 100 Occ=0.000000D+00 E= 4.537096D+00
# MO Center= 7.4D-02, -4.2D-02, 4.6D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.226280 2 Cl s 82 -8.241872 4 Cl s
# 34 4.616369 2 Cl s 81 -4.625686 4 Cl s
# 108 3.104133 4 Cl dxx 111 3.112484 4 Cl dyy
# 64 -3.078615 2 Cl dyy 66 -3.030659 2 Cl dzz
# 61 -2.964293 2 Cl dxx 51 -2.868675 2 Cl s
#
# Vector 101 Occ=0.000000D+00 E= 4.766144D+00
# MO Center= -9.8D-01, 6.4D-01, -6.1D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.695519 1 C s 35 -1.698392 2 Cl s
# 82 -1.701708 4 Cl s 69 -1.263033 3 H s
# 34 -1.085084 2 Cl s 81 -1.086655 4 Cl s
# 19 0.953941 1 C dxy 72 -0.860771 3 H py
# 71 0.745626 3 H px 22 0.726662 1 C dyz
#
# Vector 102 Occ=0.000000D+00 E= 8.634925D+00
# MO Center= -6.2D-01, 1.8D-01, -3.3D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.644130 1 C s 10 6.458240 1 C s
# 18 -3.191301 1 C dxx 21 -3.184503 1 C dyy
# 23 -3.196010 1 C dzz 24 -2.459052 1 C dxx
# 27 -2.462371 1 C dyy 29 -2.467395 1 C dzz
# 2 -1.818825 1 C s 14 -1.620385 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.427488D+01
# MO Center= 1.2D-01, -6.8D-02, 6.6D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.481876 2 Cl s 81 3.471746 4 Cl s
# 35 3.414402 2 Cl s 82 3.404307 4 Cl s
# 32 -2.224391 2 Cl s 79 -2.217916 4 Cl s
# 55 -1.838831 2 Cl dxx 58 -1.838219 2 Cl dyy
# 60 -1.837203 2 Cl dzz 102 -1.831401 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.430748D+01
# MO Center= 1.2D-01, -6.6D-02, 7.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.578376 2 Cl s 82 -3.588582 4 Cl s
# 34 3.453676 2 Cl s 81 -3.463795 4 Cl s
# 32 -2.219317 2 Cl s 79 2.225788 4 Cl s
# 107 1.858857 4 Cl dzz 55 -1.849399 2 Cl dxx
# 58 -1.844231 2 Cl dyy 60 -1.846265 2 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.577615D+01
# MO Center= 1.2D-01, -7.0D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.253467 2 Cl py 37 2.231420 2 Cl py
# 87 2.222117 4 Cl py 84 2.200368 4 Cl py
# 43 -1.583926 2 Cl py 90 -1.561790 4 Cl py
# 86 0.972451 4 Cl px 83 0.962946 4 Cl px
# 39 0.923586 2 Cl px 36 0.914544 2 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.580264D+01
# MO Center= 1.2D-01, -6.8D-02, 7.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.338695 4 Cl px 83 2.316329 4 Cl px
# 89 -1.647012 4 Cl px 41 -1.558043 2 Cl pz
# 38 -1.543098 2 Cl pz 39 -1.536051 2 Cl px
# 36 -1.521400 2 Cl px 44 1.097429 2 Cl pz
# 42 1.081381 2 Cl px 40 -1.064628 2 Cl py
#
# Vector 107 Occ=0.000000D+00 E= 2.588060D+01
# MO Center= 1.2D-01, -6.4D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.348800 4 Cl py 84 2.328127 4 Cl py
# 40 -1.971983 2 Cl py 37 -1.954549 2 Cl py
# 90 -1.665693 4 Cl py 41 1.433262 2 Cl pz
# 38 1.420731 2 Cl pz 43 1.396597 2 Cl py
# 44 -1.018894 2 Cl pz 93 0.897461 4 Cl py
#
# Vector 108 Occ=0.000000D+00 E= 2.598862D+01
# MO Center= 1.2D-01, -6.9D-02, 7.2D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.242019 4 Cl px 83 2.224549 4 Cl px
# 41 1.934750 2 Cl pz 38 1.919519 2 Cl pz
# 89 -1.603505 4 Cl px 39 1.395653 2 Cl px
# 36 1.384963 2 Cl px 44 -1.380629 2 Cl pz
# 42 -1.001950 2 Cl px 87 -0.975701 4 Cl py
#
# Vector 109 Occ=0.000000D+00 E= 2.666473D+01
# MO Center= 1.0D-01, -6.3D-02, 5.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.479892 4 Cl pz 88 2.482409 4 Cl pz
# 36 -1.931333 2 Cl px 39 -1.933264 2 Cl px
# 91 -1.892399 4 Cl pz 42 1.473537 2 Cl px
# 94 1.322157 4 Cl pz 38 1.235859 2 Cl pz
# 41 1.237085 2 Cl pz 45 -1.024518 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.735076D+01
# MO Center= 1.1D-01, -6.3D-02, 6.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.536078 4 Cl pz 88 2.524578 4 Cl pz
# 91 -2.005232 4 Cl pz 36 1.852177 2 Cl px
# 39 1.843674 2 Cl px 38 -1.554270 2 Cl pz
# 41 -1.547402 2 Cl pz 94 1.532882 4 Cl pz
# 42 -1.466475 2 Cl px 44 1.225734 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.412685D+01
# MO Center= -6.4D-01, 1.9D-01, -3.4D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.760876 1 C s 6 5.395848 1 C s
# 2 -4.402125 1 C s 29 -2.803366 1 C dzz
# 24 -2.730305 1 C dxx 27 -2.686678 1 C dyy
# 18 -2.660070 1 C dxx 23 -2.666625 1 C dzz
# 21 -2.652559 1 C dyy 1 2.512519 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210535D+02
# MO Center= 1.2D-01, -6.8D-02, 6.6D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.401081 2 Cl s 78 1.397288 4 Cl s
# 32 -1.249536 2 Cl s 79 -1.246152 4 Cl s
# 30 -1.101197 2 Cl s 77 -1.098216 4 Cl s
# 34 0.779757 2 Cl s 81 0.777646 4 Cl s
# 35 0.773666 2 Cl s 82 0.771562 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210786D+02
# MO Center= 1.2D-01, -6.6D-02, 7.3D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.397490 2 Cl s 78 -1.401282 4 Cl s
# 32 -1.247291 2 Cl s 79 1.250674 4 Cl s
# 30 -1.098258 2 Cl s 77 1.101238 4 Cl s
# 35 0.802717 2 Cl s 82 -0.804871 4 Cl s
# 34 0.772024 2 Cl s 81 -0.774128 4 Cl s
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.015874D+02
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 0.653934 2 Cl s 30 0.411635 2 Cl s
#
# Vector 2 Occ=1.000000D+00 E=-1.015874D+02
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 3.2D-03
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 78 0.653934 4 Cl s 77 0.411635 4 Cl s
#
# Vector 3 Occ=1.000000D+00 E=-1.028297D+01
# MO Center= -6.1D-01, 1.8D-01, -3.3D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565439 1 C s 2 0.454197 1 C s
# 10 0.051834 1 C s 6 0.027906 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-9.500887D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 7.3D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 33 0.612111 2 Cl s 32 0.500546 2 Cl s
# 31 -0.327149 2 Cl s 30 -0.121725 2 Cl s
#
# Vector 5 Occ=1.000000D+00 E=-9.500834D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 7.3D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 80 0.612109 4 Cl s 79 0.500547 4 Cl s
# 78 -0.327150 4 Cl s 77 -0.121725 4 Cl s
#
# Vector 6 Occ=1.000000D+00 E=-7.265474D+00
# MO Center= 7.3D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.934356 2 Cl px 38 -0.684581 2 Cl pz
# 37 -0.423935 2 Cl py 39 0.252660 2 Cl px
# 41 -0.185117 2 Cl pz 40 -0.114633 2 Cl py
# 42 0.040158 2 Cl px 44 -0.029403 2 Cl pz
#
# Vector 7 Occ=1.000000D+00 E=-7.265423D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.232058 4 Cl pz 88 0.333159 4 Cl pz
# 91 0.052924 4 Cl pz 83 0.049532 4 Cl px
# 84 0.031227 4 Cl py
#
# Vector 8 Occ=1.000000D+00 E=-7.255434D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.017649 2 Cl pz 36 0.685124 2 Cl px
# 41 0.275090 2 Cl pz 39 0.185204 2 Cl px
# 37 -0.133268 2 Cl py 44 0.042922 2 Cl pz
# 40 -0.036023 2 Cl py 42 0.028928 2 Cl px
#
# Vector 9 Occ=1.000000D+00 E=-7.255381D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.172193 4 Cl px 84 -0.383833 4 Cl py
# 86 0.316868 4 Cl px 87 -0.103756 4 Cl py
# 89 0.049466 4 Cl px 85 -0.037411 4 Cl pz
#
# Vector 10 Occ=1.000000D+00 E=-7.255077D+00
# MO Center= 7.2D-01, -3.8D-01, -1.2D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.151113 2 Cl py 36 0.423669 2 Cl px
# 40 0.311171 2 Cl py 38 -0.134524 2 Cl pz
# 39 0.114530 2 Cl px 43 0.048641 2 Cl py
# 41 -0.036364 2 Cl pz
#
# Vector 11 Occ=1.000000D+00 E=-7.255022D+00
# MO Center= -4.9D-01, 2.4D-01, 1.4D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 1.172340 4 Cl py 83 0.382407 4 Cl px
# 87 0.316910 4 Cl py 86 0.103375 4 Cl px
# 90 0.049548 4 Cl py 85 -0.045126 4 Cl pz
#
# Vector 12 Occ=1.000000D+00 E=-9.192623D-01
# MO Center= -8.2D-02, 1.8D-02, -4.4D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.427594 2 Cl s 81 0.427264 4 Cl s
# 6 0.249064 1 C s 33 -0.238400 2 Cl s
# 80 -0.238206 4 Cl s 35 0.153617 2 Cl s
# 82 0.153449 4 Cl s 32 -0.131572 2 Cl s
# 79 -0.131460 4 Cl s 2 -0.092747 1 C s
#
# Vector 13 Occ=1.000000D+00 E=-8.553157D-01
# MO Center= 9.1D-03, -2.7D-02, 1.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.505301 2 Cl s 81 -0.505515 4 Cl s
# 33 -0.281563 2 Cl s 80 0.281690 4 Cl s
# 35 0.202796 2 Cl s 82 -0.202951 4 Cl s
# 32 -0.155081 2 Cl s 79 0.155145 4 Cl s
# 9 -0.090562 1 C pz 31 0.075827 2 Cl s
#
# Vector 14 Occ=1.000000D+00 E=-6.268120D-01
# MO Center= -3.8D-01, 2.3D-01, -2.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.407412 1 C s 34 -0.268696 2 Cl s
# 81 -0.268833 4 Cl s 35 -0.175522 2 Cl s
# 82 -0.175599 4 Cl s 10 0.159087 1 C s
# 68 0.152896 3 H s 33 0.151858 2 Cl s
# 80 0.151933 4 Cl s 94 -0.143958 4 Cl pz
#
# Vector 15 Occ=1.000000D+00 E=-4.879770D-01
# MO Center= -3.9D-01, 2.2D-01, -2.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.230023 2 Cl pz 68 -0.206491 3 H s
# 94 -0.206802 4 Cl pz 7 0.174383 1 C px
# 38 -0.148313 2 Cl pz 8 -0.137643 1 C py
# 67 -0.132523 3 H s 85 0.132416 4 Cl pz
# 3 0.122813 1 C px 9 0.112774 1 C pz
#
# Vector 16 Occ=1.000000D+00 E=-4.675068D-01
# MO Center= 8.1D-03, -3.1D-02, 1.3D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.321598 4 Cl pz 45 -0.288937 2 Cl px
# 9 -0.212383 1 C pz 85 -0.208329 4 Cl pz
# 36 0.185837 2 Cl px 91 0.154344 4 Cl pz
# 82 0.148535 4 Cl s 35 -0.147606 2 Cl s
# 42 -0.137104 2 Cl px 5 -0.134864 1 C pz
#
# Vector 17 Occ=1.000000D+00 E=-3.944933D-01
# MO Center= -3.8D-02, -2.9D-02, -1.3D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.291661 2 Cl py 93 0.264618 4 Cl py
# 92 0.228401 4 Cl px 37 -0.179479 2 Cl py
# 45 0.176967 2 Cl px 49 0.162698 2 Cl py
# 84 -0.163384 4 Cl py 96 0.149078 4 Cl py
# 83 -0.142571 4 Cl px 43 0.132704 2 Cl py
#
# Vector 18 Occ=1.000000D+00 E=-3.453684D-01
# MO Center= 1.1D-02, -1.3D-02, -1.1D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 0.282805 4 Cl px 45 0.230130 2 Cl px
# 47 0.226983 2 Cl pz 93 -0.223533 4 Cl py
# 46 -0.205282 2 Cl py 95 0.183427 4 Cl px
# 83 -0.176249 4 Cl px 50 0.157302 2 Cl pz
# 96 -0.145449 4 Cl py 36 -0.144699 2 Cl px
#
# Vector 19 Occ=1.000000D+00 E=-3.435959D-01
# MO Center= 9.3D-02, -4.7D-02, 6.8D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 -0.399272 4 Cl py 46 0.376364 2 Cl py
# 96 -0.255779 4 Cl py 84 0.247095 4 Cl py
# 49 0.240582 2 Cl py 37 -0.232481 2 Cl py
# 90 -0.186889 4 Cl py 43 0.175747 2 Cl py
# 45 0.129833 2 Cl px 92 -0.089383 4 Cl px
#
# Vector 20 Occ=1.000000D+00 E=-3.362016D-01
# MO Center= 6.6D-02, -5.5D-02, 4.8D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -0.392074 4 Cl px 47 0.383897 2 Cl pz
# 95 -0.260553 4 Cl px 50 0.250496 2 Cl pz
# 38 -0.239096 2 Cl pz 83 0.240001 4 Cl px
# 44 0.182268 2 Cl pz 89 -0.181781 4 Cl px
# 45 0.161365 2 Cl px 48 0.113390 2 Cl px
#
# Vector 21 Occ=0.000000D+00 E=-9.882346D-02
# MO Center= -5.0D-01, 1.0D-02, -2.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.397763 1 C py 8 0.280254 1 C py
# 16 0.270409 1 C py 11 0.255749 1 C px
# 4 0.194247 1 C py 10 -0.190189 1 C s
# 96 -0.188487 4 Cl py 7 0.182135 1 C px
# 49 -0.182335 2 Cl py 93 -0.182619 4 Cl py
#
# Vector 22 Occ=0.000000D+00 E=-1.248945D-02
# MO Center= -3.3D-01, 1.9D-01, -2.1D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.437832 1 C s 51 -1.392892 2 Cl s
# 98 -1.376474 4 Cl s 10 1.254597 1 C s
# 70 -1.075570 3 H s 101 0.636228 4 Cl pz
# 52 0.433063 2 Cl px 15 0.423831 1 C px
# 54 -0.411335 2 Cl pz 97 0.381306 4 Cl pz
#
# Vector 23 Occ=0.000000D+00 E= 2.457928D-03
# MO Center= -5.0D-01, 6.4D-01, -4.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 70 2.504633 3 H s 14 1.947308 1 C s
# 51 -1.679671 2 Cl s 98 -1.660112 4 Cl s
# 15 1.391938 1 C px 16 -1.008942 1 C py
# 17 0.873523 1 C pz 101 0.800108 4 Cl pz
# 54 -0.655407 2 Cl pz 52 0.531518 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 2.284288D-02
# MO Center= 1.8D-01, -7.0D-02, 1.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 98 -2.779100 4 Cl s 51 2.756793 2 Cl s
# 17 2.232603 1 C pz 101 1.427956 4 Cl pz
# 52 -1.202455 2 Cl px 15 -1.020602 1 C px
# 54 0.629439 2 Cl pz 16 0.523510 1 C py
# 53 0.489601 2 Cl py 99 0.255469 4 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 4.046024D-02
# MO Center= -1.5D-01, -5.4D-03, -6.9D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.650388 1 C s 70 -2.471859 3 H s
# 10 -1.780014 1 C s 51 -1.074828 2 Cl s
# 98 -1.077865 4 Cl s 101 0.750254 4 Cl pz
# 52 0.704987 2 Cl px 53 -0.515627 2 Cl py
# 97 -0.393718 4 Cl pz 16 0.378358 1 C py
#
# Vector 26 Occ=0.000000D+00 E= 5.637605D-02
# MO Center= -1.1D-01, 1.1D-01, -8.1D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 0.900397 1 C s 51 -0.674004 2 Cl s
# 98 -0.660491 4 Cl s 15 0.645948 1 C px
# 100 0.543601 4 Cl py 53 0.483315 2 Cl py
# 52 0.479960 2 Cl px 99 0.358235 4 Cl px
# 17 0.281908 1 C pz 49 -0.256216 2 Cl py
#
# Vector 27 Occ=0.000000D+00 E= 6.800951D-02
# MO Center= -7.2D-01, 2.2D-01, -3.9D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 0.652676 4 Cl px 17 -0.607740 1 C pz
# 13 0.595057 1 C pz 54 -0.586498 2 Cl pz
# 97 0.465068 4 Cl pz 50 0.441024 2 Cl pz
# 35 0.372634 2 Cl s 52 -0.372321 2 Cl px
# 82 -0.372955 4 Cl s 15 0.285913 1 C px
#
# Vector 28 Occ=0.000000D+00 E= 8.631295D-02
# MO Center= -9.4D-02, 3.3D-02, -5.1D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.977278 1 C s 51 -4.474433 2 Cl s
# 98 -4.482438 4 Cl s 15 3.000677 1 C px
# 17 1.665691 1 C pz 54 -1.426303 2 Cl pz
# 16 -1.172953 1 C py 10 -1.155496 1 C s
# 99 -1.086814 4 Cl px 101 0.686605 4 Cl pz
#
# Vector 29 Occ=0.000000D+00 E= 8.984962D-02
# MO Center= 9.4D-02, -1.3D-01, 7.1D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 1.291601 2 Cl py 100 -1.259260 4 Cl py
# 99 -0.484230 4 Cl px 49 -0.472788 2 Cl py
# 96 0.450201 4 Cl py 52 0.432085 2 Cl px
# 95 0.150225 4 Cl px 101 0.148696 4 Cl pz
# 17 -0.128581 1 C pz 51 -0.122572 2 Cl s
#
# Vector 30 Occ=0.000000D+00 E= 9.790355D-02
# MO Center= 7.4D-02, 2.7D-01, -6.0D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.370816 2 Cl s 98 2.624237 4 Cl s
# 14 -2.549274 1 C s 70 -2.326468 3 H s
# 15 -2.081594 1 C px 10 -1.293444 1 C s
# 50 0.743740 2 Cl pz 100 0.588708 4 Cl py
# 17 -0.551514 1 C pz 48 -0.550172 2 Cl px
#
# Vector 31 Occ=0.000000D+00 E= 9.821281D-02
# MO Center= -4.0D-01, 2.3D-01, 3.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 98 2.426975 4 Cl s 17 -2.038097 1 C pz
# 51 -1.123484 2 Cl s 97 -0.972305 4 Cl pz
# 101 0.748783 4 Cl pz 13 -0.686604 1 C pz
# 48 0.682486 2 Cl px 14 -0.564940 1 C s
# 82 0.504066 4 Cl s 52 -0.496330 2 Cl px
#
# Vector 32 Occ=0.000000D+00 E= 1.068463D-01
# MO Center= -9.1D-01, -4.8D-01, -2.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 2.140874 1 C px 70 1.410773 3 H s
# 53 -1.301810 2 Cl py 16 1.055589 1 C py
# 100 -0.984433 4 Cl py 99 -0.947723 4 Cl px
# 51 -0.902852 2 Cl s 98 -0.890608 4 Cl s
# 69 0.790511 3 H s 17 0.730976 1 C pz
#
# Vector 33 Occ=0.000000D+00 E= 1.205683D-01
# MO Center= 4.9D-01, -1.9D-01, 2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.645065 1 C pz 99 1.825352 4 Cl px
# 54 -1.755789 2 Cl pz 15 -1.222213 1 C px
# 52 -0.881458 2 Cl px 51 0.866364 2 Cl s
# 98 -0.860298 4 Cl s 100 -0.708802 4 Cl py
# 16 0.628648 1 C py 48 0.454863 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.342489D-01
# MO Center= -9.7D-01, 7.2D-01, -6.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 6.890919 2 Cl s 98 6.883235 4 Cl s
# 70 -6.212055 3 H s 14 -5.335649 1 C s
# 15 -4.059823 1 C px 16 4.004707 1 C py
# 17 -2.823296 1 C pz 101 -2.118491 4 Cl pz
# 54 1.769155 2 Cl pz 35 -1.669780 2 Cl s
#
# Vector 35 Occ=0.000000D+00 E= 1.427897D-01
# MO Center= -4.0D-01, 3.7D-01, -2.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.145694 1 C s 51 -9.426731 2 Cl s
# 98 -9.401324 4 Cl s 70 -4.740357 3 H s
# 101 3.524033 4 Cl pz 52 2.672261 2 Cl px
# 35 1.704182 2 Cl s 82 1.699007 4 Cl s
# 54 -1.683835 2 Cl pz 53 -1.649529 2 Cl py
#
# Vector 36 Occ=0.000000D+00 E= 1.751599D-01
# MO Center= -5.1D-01, 1.5D-01, -2.7D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 13.996950 2 Cl s 98 -14.014022 4 Cl s
# 17 8.575233 1 C pz 101 4.363338 4 Cl pz
# 52 -4.054385 2 Cl px 15 -3.959173 1 C px
# 35 -3.106387 2 Cl s 82 3.109255 4 Cl s
# 16 2.038547 1 C py 53 1.615797 2 Cl py
#
# Vector 37 Occ=0.000000D+00 E= 1.805004D-01
# MO Center= -7.7D-01, 4.6D-01, -4.7D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 4.374144 3 H s 16 -3.613080 1 C py
# 70 2.792100 3 H s 10 -2.754472 1 C s
# 98 -2.502912 4 Cl s 51 -2.483423 2 Cl s
# 15 2.357638 1 C px 17 1.955067 1 C pz
# 100 1.006045 4 Cl py 11 0.891384 1 C px
#
# Vector 38 Occ=0.000000D+00 E= 3.402262D-01
# MO Center= 4.7D-02, 1.3D-02, 1.6D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.524108 1 C s 69 -2.349656 3 H s
# 51 -2.160136 2 Cl s 98 -2.161821 4 Cl s
# 10 2.024811 1 C s 35 1.689610 2 Cl s
# 82 1.685129 4 Cl s 101 1.383560 4 Cl pz
# 16 1.367456 1 C py 52 1.166029 2 Cl px
#
# Vector 39 Occ=0.000000D+00 E= 3.629137D-01
# MO Center= -4.5D-02, 1.4D-01, -6.0D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.476150 2 Cl s 82 -1.466962 4 Cl s
# 101 -1.041849 4 Cl pz 54 -1.029734 2 Cl pz
# 97 1.023455 4 Cl pz 48 -0.802946 2 Cl px
# 17 0.778297 1 C pz 50 0.732600 2 Cl pz
# 52 0.593363 2 Cl px 112 0.548932 4 Cl dyz
#
# Vector 40 Occ=0.000000D+00 E= 3.733588D-01
# MO Center= -6.6D-02, -1.3D-01, -1.1D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.978631 2 Cl s 82 -0.965644 4 Cl s
# 54 -0.866540 2 Cl pz 17 0.801651 1 C pz
# 97 0.792353 4 Cl pz 101 -0.783428 4 Cl pz
# 50 0.639332 2 Cl pz 99 0.602398 4 Cl px
# 49 0.584916 2 Cl py 53 -0.473855 2 Cl py
#
# Vector 41 Occ=0.000000D+00 E= 3.847266D-01
# MO Center= -6.2D-02, -1.7D-01, 1.4D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.855126 1 C s 14 -6.640230 1 C s
# 6 -3.274858 1 C s 98 2.243630 4 Cl s
# 51 2.224123 2 Cl s 24 -1.814189 1 C dxx
# 27 -1.720865 1 C dyy 29 -1.655924 1 C dzz
# 97 1.640105 4 Cl pz 82 -1.522305 4 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.098629D-01
# MO Center= 4.1D-02, -6.2D-02, 2.3D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.082324 1 C s 35 1.493512 2 Cl s
# 82 1.492322 4 Cl s 10 -1.420987 1 C s
# 70 -1.290245 3 H s 97 -1.189119 4 Cl pz
# 48 -1.014029 2 Cl px 15 -0.942153 1 C px
# 52 0.800394 2 Cl px 101 0.791225 4 Cl pz
#
# Vector 43 Occ=0.000000D+00 E= 4.185009D-01
# MO Center= 9.3D-03, -2.1D-02, -7.4D-05, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.584242 1 C pz 97 1.540784 4 Cl pz
# 50 1.141079 2 Cl pz 48 -0.980221 2 Cl px
# 51 0.899265 2 Cl s 98 -0.807095 4 Cl s
# 11 -0.722998 1 C px 63 -0.619560 2 Cl dxz
# 109 -0.482561 4 Cl dxy 82 -0.464104 4 Cl s
#
# Vector 44 Occ=0.000000D+00 E= 4.194842D-01
# MO Center= 6.8D-02, -2.7D-01, 9.3D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.929286 1 C s 70 1.881564 3 H s
# 16 -1.861404 1 C py 98 -1.856180 4 Cl s
# 51 -1.839693 2 Cl s 15 1.471722 1 C px
# 35 1.333539 2 Cl s 82 1.317622 4 Cl s
# 96 -1.308389 4 Cl py 69 1.294700 3 H s
#
# Vector 45 Occ=0.000000D+00 E= 4.279607D-01
# MO Center= 6.1D-01, 5.5D-02, 2.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.140150 1 C s 51 -2.151557 2 Cl s
# 98 -2.157188 4 Cl s 10 2.003726 1 C s
# 35 1.779635 2 Cl s 82 1.779450 4 Cl s
# 95 1.432512 4 Cl px 48 1.018293 2 Cl px
# 54 -0.965191 2 Cl pz 50 0.881415 2 Cl pz
#
# Vector 46 Occ=0.000000D+00 E= 4.320695D-01
# MO Center= -1.5D-01, 2.5D-01, -1.2D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.339298 1 C s 70 -2.788193 3 H s
# 69 -2.728720 3 H s 98 -1.714403 4 Cl s
# 51 -1.704129 2 Cl s 16 1.650277 1 C py
# 97 1.267824 4 Cl pz 48 0.983766 2 Cl px
# 10 0.753464 1 C s 49 -0.740976 2 Cl py
#
# Vector 47 Occ=0.000000D+00 E= 4.338120D-01
# MO Center= 2.7D-01, -1.1D-01, 1.6D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.153036 2 Cl px 49 -1.088937 2 Cl py
# 96 1.019813 4 Cl py 95 -0.994192 4 Cl px
# 13 -0.983582 1 C pz 97 -0.951413 4 Cl pz
# 99 0.883787 4 Cl px 82 0.859208 4 Cl s
# 100 -0.844747 4 Cl py 35 -0.835197 2 Cl s
#
# Vector 48 Occ=0.000000D+00 E= 4.406789D-01
# MO Center= 1.7D-01, -9.8D-02, 1.0D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.264782 2 Cl px 95 -1.105545 4 Cl px
# 99 0.919474 4 Cl px 52 -0.905294 2 Cl px
# 65 -0.723963 2 Cl dyz 97 -0.635322 4 Cl pz
# 13 -0.609052 1 C pz 109 0.492561 4 Cl dxy
# 35 -0.488084 2 Cl s 82 0.490273 4 Cl s
#
# Vector 49 Occ=0.000000D+00 E= 4.718409D-01
# MO Center= -3.9D-01, 1.3D-01, -2.1D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.972444 1 C s 51 -3.408184 2 Cl s
# 98 -3.390814 4 Cl s 70 3.092281 3 H s
# 15 2.150455 1 C px 6 -1.916165 1 C s
# 16 -1.781891 1 C py 69 1.648484 3 H s
# 35 1.528120 2 Cl s 82 1.513558 4 Cl s
#
# Vector 50 Occ=0.000000D+00 E= 4.851854D-01
# MO Center= 1.1D-01, 2.2D-01, -1.3D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 98 -4.828987 4 Cl s 51 4.804343 2 Cl s
# 17 2.060030 1 C pz 82 2.062068 4 Cl s
# 35 -2.043220 2 Cl s 13 1.592507 1 C pz
# 101 1.200677 4 Cl pz 97 1.003400 4 Cl pz
# 15 -0.954096 1 C px 81 -0.931422 4 Cl s
#
# Vector 51 Occ=0.000000D+00 E= 4.861693D-01
# MO Center= -2.3D-01, -6.4D-02, -8.5D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.973218 1 C s 16 0.892536 1 C py
# 70 -0.865059 3 H s 69 -0.697981 3 H s
# 35 0.691083 2 Cl s 82 0.594116 4 Cl s
# 68 0.587512 3 H s 51 -0.574750 2 Cl s
# 12 -0.542378 1 C py 10 0.537900 1 C s
#
# Vector 52 Occ=0.000000D+00 E= 4.896904D-01
# MO Center= -8.9D-03, -3.1D-01, 7.7D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.906713 2 Cl s 98 -2.917450 4 Cl s
# 17 1.284717 1 C pz 35 -1.277700 2 Cl s
# 82 1.282624 4 Cl s 49 1.235764 2 Cl py
# 96 -1.009581 4 Cl py 52 -0.987516 2 Cl px
# 13 0.889373 1 C pz 101 0.719373 4 Cl pz
#
# Vector 53 Occ=0.000000D+00 E= 5.418676D-01
# MO Center= -1.3D+00, 7.6D-01, -7.7D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.241428 1 C s 14 -6.858990 1 C s
# 69 -4.357206 3 H s 51 3.255538 2 Cl s
# 98 3.255613 4 Cl s 35 -3.214640 2 Cl s
# 82 -3.210483 4 Cl s 6 -2.917950 1 C s
# 29 -1.750453 1 C dzz 11 -1.640536 1 C px
#
# Vector 54 Occ=0.000000D+00 E= 5.630851D-01
# MO Center= -9.7D-01, 7.0D-02, -4.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.957393 1 C s 35 2.433539 2 Cl s
# 82 2.432843 4 Cl s 51 -1.988218 2 Cl s
# 98 -1.987594 4 Cl s 12 1.534036 1 C py
# 69 -1.506148 3 H s 34 -0.896862 2 Cl s
# 81 -0.896857 4 Cl s 52 0.840133 2 Cl px
#
# Vector 55 Occ=0.000000D+00 E= 5.993713D-01
# MO Center= 7.9D-02, -5.8D-02, 4.8D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.851495 2 Cl s 82 -7.839573 4 Cl s
# 51 -6.300599 2 Cl s 98 6.293744 4 Cl s
# 17 -3.128765 1 C pz 34 -2.861845 2 Cl s
# 81 2.857787 4 Cl s 101 -2.078906 4 Cl pz
# 61 -1.765297 2 Cl dxx 113 1.663968 4 Cl dzz
#
# Vector 56 Occ=0.000000D+00 E= 6.028261D-01
# MO Center= -2.3D-01, 3.1D-01, -1.8D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.431143 1 C s 35 8.232687 2 Cl s
# 82 8.251407 4 Cl s 10 -6.428818 1 C s
# 51 -6.011360 2 Cl s 98 -6.027316 4 Cl s
# 34 -2.817223 2 Cl s 81 -2.824021 4 Cl s
# 6 2.210494 1 C s 15 2.034779 1 C px
#
# Vector 57 Occ=0.000000D+00 E= 6.693210D-01
# MO Center= -4.0D-01, 2.1D-01, -2.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.293214 2 Cl s 82 -5.297050 4 Cl s
# 51 -4.487085 2 Cl s 98 4.490353 4 Cl s
# 17 -3.057761 1 C pz 13 2.462286 1 C pz
# 34 -1.680790 2 Cl s 81 1.682146 4 Cl s
# 52 1.553060 2 Cl px 15 1.411707 1 C px
#
# Vector 58 Occ=0.000000D+00 E= 7.499809D-01
# MO Center= -4.0D-01, 1.3D-01, -2.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 2.442996 1 C py 68 -2.038487 3 H s
# 35 1.815802 2 Cl s 82 1.813869 4 Cl s
# 70 1.722585 3 H s 16 -1.635877 1 C py
# 51 -1.074303 2 Cl s 98 -1.074038 4 Cl s
# 13 -1.012354 1 C pz 10 0.996434 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 7.808699D-01
# MO Center= -7.8D-02, -1.9D-02, -3.7D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.024209 1 C s 35 2.890978 2 Cl s
# 82 2.866260 4 Cl s 68 1.533366 3 H s
# 6 -1.339345 1 C s 34 -1.248694 2 Cl s
# 81 -1.238848 4 Cl s 51 -1.197569 2 Cl s
# 98 -1.187625 4 Cl s 108 -0.990758 4 Cl dxx
#
# Vector 60 Occ=0.000000D+00 E= 8.353534D-01
# MO Center= -1.1D-01, 1.6D-02, -5.3D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.866106 2 Cl s 82 -4.866041 4 Cl s
# 34 -2.037489 2 Cl s 81 2.038669 4 Cl s
# 51 -1.952058 2 Cl s 98 1.953639 4 Cl s
# 111 1.461202 4 Cl dyy 97 1.367777 4 Cl pz
# 64 -1.356517 2 Cl dyy 108 1.349281 4 Cl dxx
#
# Vector 61 Occ=0.000000D+00 E= 8.896916D-01
# MO Center= -4.4D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.067419 1 C s 35 -4.780823 2 Cl s
# 82 -4.797826 4 Cl s 11 2.769916 1 C px
# 14 -2.329318 1 C s 51 1.517395 2 Cl s
# 98 1.524175 4 Cl s 34 1.483882 2 Cl s
# 81 1.490078 4 Cl s 6 -1.329745 1 C s
#
# Vector 62 Occ=0.000000D+00 E= 9.228889D-01
# MO Center= -6.9D-01, 1.4D-01, -3.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.894689 2 Cl s 82 -3.891591 4 Cl s
# 13 2.108400 1 C pz 34 -1.273333 2 Cl s
# 81 1.272436 4 Cl s 51 -1.255879 2 Cl s
# 98 1.254769 4 Cl s 48 -1.053093 2 Cl px
# 28 -0.989674 1 C dyz 11 -0.974869 1 C px
#
# Vector 63 Occ=0.000000D+00 E= 1.035892D+00
# MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.506556 1 C s 35 -3.862250 2 Cl s
# 82 -3.866020 4 Cl s 14 -3.535158 1 C s
# 25 -2.138620 1 C dxy 68 -1.968049 3 H s
# 6 -1.463127 1 C s 34 1.277241 2 Cl s
# 81 1.278443 4 Cl s 24 -1.162871 1 C dxx
#
# Vector 64 Occ=0.000000D+00 E= 1.134932D+00
# MO Center= -5.2D-01, 2.4D-01, -3.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.075234 1 C s 35 -4.252606 2 Cl s
# 82 -4.232768 4 Cl s 14 -3.733983 1 C s
# 27 -2.656605 1 C dyy 6 -1.966336 1 C s
# 51 1.759002 2 Cl s 98 1.754959 4 Cl s
# 11 1.724423 1 C px 12 -1.272869 1 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.167425D+00
# MO Center= -5.1D-01, 3.5D-01, -3.2D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.889290 2 Cl s 82 -4.911528 4 Cl s
# 13 4.192363 1 C pz 11 -1.930263 1 C px
# 26 1.713515 1 C dxz 97 1.606558 4 Cl pz
# 48 -1.360108 2 Cl px 34 -1.298058 2 Cl s
# 81 1.303688 4 Cl s 98 1.047469 4 Cl s
#
# Vector 66 Occ=0.000000D+00 E= 1.213857D+00
# MO Center= -4.0D-01, 5.6D-02, -2.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.517590 1 C s 26 -2.548599 1 C dxz
# 35 -2.371103 2 Cl s 82 -2.371753 4 Cl s
# 68 2.287067 3 H s 24 -2.138473 1 C dxx
# 6 -2.104666 1 C s 27 -2.074786 1 C dyy
# 28 1.449037 1 C dyz 69 -1.436421 3 H s
#
# Vector 67 Occ=0.000000D+00 E= 1.307624D+00
# MO Center= -7.6D-01, 3.3D-01, -4.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 28 1.984347 1 C dyz 26 -1.756286 1 C dxz
# 29 -1.753941 1 C dzz 25 -1.720531 1 C dxy
# 76 -1.300227 3 H pz 24 1.189151 1 C dxx
# 113 1.095892 4 Cl dzz 63 1.088532 2 Cl dxz
# 94 -0.979974 4 Cl pz 13 -0.806566 1 C pz
#
# Vector 68 Occ=0.000000D+00 E= 1.383594D+00
# MO Center= -7.1D-01, 1.9D-01, -3.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.979325 1 C s 68 4.213266 3 H s
# 6 -4.079405 1 C s 29 -3.463042 1 C dzz
# 24 -3.255907 1 C dxx 27 -3.179906 1 C dyy
# 25 2.099706 1 C dxy 69 2.031877 3 H s
# 75 -1.953721 3 H py 35 1.680033 2 Cl s
#
# Vector 69 Occ=0.000000D+00 E= 1.469624D+00
# MO Center= -1.1D+00, 6.7D-01, -6.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.731532 1 C s 29 -2.934176 1 C dzz
# 14 -2.838788 1 C s 69 -2.629882 3 H s
# 68 -2.528125 3 H s 24 -2.242755 1 C dxx
# 27 -1.861543 1 C dyy 11 -1.431711 1 C px
# 12 1.426466 1 C py 70 1.379475 3 H s
#
# Vector 70 Occ=0.000000D+00 E= 1.733198D+00
# MO Center= 1.5D-01, -8.2D-02, 7.5D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 11.670461 2 Cl s 82 -11.597839 4 Cl s
# 51 -5.288404 2 Cl s 98 5.260503 4 Cl s
# 61 -3.634247 2 Cl dxx 64 -3.619495 2 Cl dyy
# 113 3.611588 4 Cl dzz 66 -3.582846 2 Cl dzz
# 108 3.570642 4 Cl dxx 111 3.586638 4 Cl dyy
#
# Vector 71 Occ=0.000000D+00 E= 1.756158D+00
# MO Center= 1.0D-01, -6.8D-02, 7.2D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 11.391741 4 Cl s 35 11.316803 2 Cl s
# 14 7.288641 1 C s 10 -5.584292 1 C s
# 98 -4.586216 4 Cl s 51 -4.551388 2 Cl s
# 113 -3.682716 4 Cl dzz 61 -3.571341 2 Cl dxx
# 66 -3.553786 2 Cl dzz 108 -3.494500 4 Cl dxx
#
# Vector 72 Occ=0.000000D+00 E= 2.212246D+00
# MO Center= 4.0D-02, -4.2D-02, 2.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 -1.311863 2 Cl py 93 -1.267529 4 Cl py
# 43 1.229554 2 Cl py 90 1.186692 4 Cl py
# 49 0.740421 2 Cl py 96 0.728570 4 Cl py
# 92 -0.612594 4 Cl px 89 0.578684 4 Cl px
# 14 -0.553076 1 C s 45 -0.537033 2 Cl px
#
# Vector 73 Occ=0.000000D+00 E= 2.225454D+00
# MO Center= 1.3D-01, -7.8D-02, 8.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 -1.435656 4 Cl px 89 1.326712 4 Cl px
# 47 1.098961 2 Cl pz 44 -0.961654 2 Cl pz
# 95 0.932540 4 Cl px 42 -0.807581 2 Cl px
# 45 0.801627 2 Cl px 48 -0.635627 2 Cl px
# 50 -0.632658 2 Cl pz 46 0.593439 2 Cl py
#
# Vector 74 Occ=0.000000D+00 E= 2.262534D+00
# MO Center= 2.3D-01, -4.8D-02, 1.2D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 1.419662 4 Cl py 90 -1.267583 4 Cl py
# 46 -1.128462 2 Cl py 43 1.043064 2 Cl py
# 47 0.904585 2 Cl pz 96 -0.825313 4 Cl py
# 44 -0.753793 2 Cl pz 49 0.686625 2 Cl py
# 103 -0.507487 4 Cl dxy 50 -0.497250 2 Cl pz
#
# Vector 75 Occ=0.000000D+00 E= 2.272281D+00
# MO Center= 1.1D-01, -5.0D-02, 6.3D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 1.199045 4 Cl px 47 1.079720 2 Cl pz
# 89 -1.084992 4 Cl px 44 -1.020132 2 Cl pz
# 14 -0.759130 1 C s 68 0.730042 3 H s
# 45 0.710435 2 Cl px 95 -0.686433 4 Cl px
# 50 -0.679390 2 Cl pz 93 -0.599927 4 Cl py
#
# Vector 76 Occ=0.000000D+00 E= 2.311904D+00
# MO Center= 9.4D-02, -9.1D-02, 6.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.182832 4 Cl pz 45 -1.029660 2 Cl px
# 91 -0.988263 4 Cl pz 42 0.869632 2 Cl px
# 46 0.633279 2 Cl py 97 -0.617029 4 Cl pz
# 57 -0.599705 2 Cl dxz 13 0.552460 1 C pz
# 43 -0.538602 2 Cl py 48 0.513811 2 Cl px
#
# Vector 77 Occ=0.000000D+00 E= 2.330559D+00
# MO Center= 9.1D-02, -4.3D-02, 4.8D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.856800 1 C s 68 1.187305 3 H s
# 103 0.849391 4 Cl dxy 45 0.811879 2 Cl px
# 94 0.689835 4 Cl pz 42 -0.671356 2 Cl px
# 56 0.647284 2 Cl dxy 51 -0.571396 2 Cl s
# 98 -0.572996 4 Cl s 91 -0.565691 4 Cl pz
#
# Vector 78 Occ=0.000000D+00 E= 2.341959D+00
# MO Center= 1.9D-01, -1.2D-01, 7.6D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.929253 2 Cl dyz 103 0.681134 4 Cl dxy
# 65 -0.639052 2 Cl dyz 105 -0.564456 4 Cl dyy
# 68 0.520036 3 H s 102 0.512257 4 Cl dxx
# 109 -0.458274 4 Cl dxy 56 0.429555 2 Cl dxy
# 57 0.414189 2 Cl dxz 111 0.407877 4 Cl dyy
#
# Vector 79 Occ=0.000000D+00 E= 2.343297D+00
# MO Center= 2.7D-02, -2.8D-02, 5.5D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 1.126181 2 Cl dyz 103 -0.935453 4 Cl dxy
# 65 -0.727783 2 Cl dyz 109 0.620134 4 Cl dxy
# 46 0.467895 2 Cl py 93 -0.454979 4 Cl py
# 105 0.438482 4 Cl dyy 43 -0.407464 2 Cl py
# 102 -0.405344 4 Cl dxx 90 0.396261 4 Cl py
#
# Vector 80 Occ=0.000000D+00 E= 2.358819D+00
# MO Center= 7.4D-02, -7.2D-02, 5.4D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 -0.902887 4 Cl pz 51 0.874564 2 Cl s
# 98 -0.872340 4 Cl s 17 0.776686 1 C pz
# 47 -0.725688 2 Cl pz 103 -0.672555 4 Cl dxy
# 91 0.635273 4 Cl pz 45 0.594617 2 Cl px
# 57 -0.584865 2 Cl dxz 56 0.539577 2 Cl dxy
#
# Vector 81 Occ=0.000000D+00 E= 2.411567D+00
# MO Center= -6.7D-02, 9.5D-02, -5.4D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.529173 1 C s 35 -1.051938 2 Cl s
# 82 -1.050636 4 Cl s 68 -0.971624 3 H s
# 94 -0.934824 4 Cl pz 57 -0.900670 2 Cl dxz
# 70 0.755592 3 H s 45 -0.750963 2 Cl px
# 91 0.696542 4 Cl pz 69 0.687475 3 H s
#
# Vector 82 Occ=0.000000D+00 E= 2.446259D+00
# MO Center= 9.3D-02, -7.3D-02, 5.3D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.134603 4 Cl dyz 112 -1.044284 4 Cl dyz
# 56 -0.875723 2 Cl dxy 62 0.778128 2 Cl dxy
# 28 -0.739208 1 C dyz 104 0.620539 4 Cl dxz
# 110 -0.516097 4 Cl dxz 61 0.479732 2 Cl dxx
# 59 0.472829 2 Cl dyz 55 -0.468440 2 Cl dxx
#
# Vector 83 Occ=0.000000D+00 E= 2.485900D+00
# MO Center= 7.7D-02, -5.2D-02, 5.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 106 1.069054 4 Cl dyz 112 -0.935861 4 Cl dyz
# 59 -0.823394 2 Cl dyz 104 0.824267 4 Cl dxz
# 110 -0.786267 4 Cl dxz 10 -0.733362 1 C s
# 65 0.717592 2 Cl dyz 12 -0.565371 1 C py
# 61 -0.548208 2 Cl dxx 56 0.543960 2 Cl dxy
#
# Vector 84 Occ=0.000000D+00 E= 2.504578D+00
# MO Center= 6.2D-02, -2.7D-02, 3.3D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.769493 3 H s 35 -1.707984 2 Cl s
# 82 -1.708266 4 Cl s 10 1.689738 1 C s
# 66 0.949299 2 Cl dzz 104 0.750850 4 Cl dxz
# 110 -0.745781 4 Cl dxz 56 -0.732373 2 Cl dxy
# 6 -0.708755 1 C s 108 0.711645 4 Cl dxx
#
# Vector 85 Occ=0.000000D+00 E= 2.520477D+00
# MO Center= 1.2D-01, -4.2D-02, 6.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 104 1.017626 4 Cl dxz 110 -0.862212 4 Cl dxz
# 35 -0.725954 2 Cl s 82 0.721973 4 Cl s
# 63 0.701451 2 Cl dxz 57 -0.673470 2 Cl dxz
# 60 0.672653 2 Cl dzz 106 -0.666287 4 Cl dyz
# 112 0.638692 4 Cl dyz 64 0.573762 2 Cl dyy
#
# Vector 86 Occ=0.000000D+00 E= 2.692254D+00
# MO Center= -6.6D-02, -3.2D-02, -2.7D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.891919 2 Cl s 82 -4.881696 4 Cl s
# 13 2.376020 1 C pz 111 1.325982 4 Cl dyy
# 34 -1.260748 2 Cl s 81 1.258001 4 Cl s
# 108 1.254350 4 Cl dxx 64 -1.129517 2 Cl dyy
# 11 -1.099734 1 C px 94 1.082351 4 Cl pz
#
# Vector 87 Occ=0.000000D+00 E= 2.710558D+00
# MO Center= -5.0D-01, 2.5D-01, -2.9D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.103699 1 C s 14 -1.344356 1 C s
# 82 -1.299089 4 Cl s 35 -1.272574 2 Cl s
# 8 -1.025215 1 C py 7 -0.938944 1 C px
# 68 -0.933750 3 H s 4 0.882422 1 C py
# 12 0.797790 1 C py 3 0.760522 1 C px
#
# Vector 88 Occ=0.000000D+00 E= 2.742555D+00
# MO Center= -5.3D-01, 2.4D-01, -3.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.271787 3 H s 35 -2.815522 2 Cl s
# 82 -2.821603 4 Cl s 10 1.986520 1 C s
# 11 1.687253 1 C px 12 -1.439917 1 C py
# 13 1.123098 1 C pz 67 -1.118144 3 H s
# 70 -1.079966 3 H s 6 -1.040125 1 C s
#
# Vector 89 Occ=0.000000D+00 E= 2.986607D+00
# MO Center= -4.9D-01, 2.4D-01, -2.8D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.131899 3 H s 10 -2.333021 1 C s
# 35 2.312226 2 Cl s 82 2.314979 4 Cl s
# 94 -1.954629 4 Cl pz 29 -1.935325 1 C dzz
# 6 -1.628472 1 C s 45 -1.545286 2 Cl px
# 14 1.381810 1 C s 25 1.090408 1 C dxy
#
# Vector 90 Occ=0.000000D+00 E= 3.215238D+00
# MO Center= -7.2D-01, 3.3D-01, -4.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.192649 3 H s 10 -2.262517 1 C s
# 25 1.732973 1 C dxy 14 1.499808 1 C s
# 82 1.329418 4 Cl s 35 1.322390 2 Cl s
# 19 -1.212878 1 C dxy 28 1.106296 1 C dyz
# 26 -1.070819 1 C dxz 7 0.841679 1 C px
#
# Vector 91 Occ=0.000000D+00 E= 3.222308D+00
# MO Center= -5.3D-01, 1.6D-01, -2.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 2.027117 1 C pz 94 1.713643 4 Cl pz
# 45 -1.348369 2 Cl px 26 1.315196 1 C dxz
# 13 1.239661 1 C pz 5 -1.145321 1 C pz
# 113 -1.131402 4 Cl dzz 29 1.036891 1 C dzz
# 63 -0.952222 2 Cl dxz 7 -0.930679 1 C px
#
# Vector 92 Occ=0.000000D+00 E= 3.293079D+00
# MO Center= -6.7D-01, 2.8D-01, -3.8D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.932994 3 H s 27 -1.179975 1 C dyy
# 6 -1.133172 1 C s 10 1.104241 1 C s
# 11 1.068086 1 C px 35 -1.040541 2 Cl s
# 82 -1.040790 4 Cl s 29 -0.810463 1 C dzz
# 20 -0.801820 1 C dxz 18 -0.754683 1 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 3.344895D+00
# MO Center= -6.4D-01, 2.2D-01, -3.5D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 1.497323 1 C dyz 28 -1.177256 1 C dyz
# 20 0.870771 1 C dxz 35 -0.794908 2 Cl s
# 82 0.795295 4 Cl s 26 -0.709211 1 C dxz
# 13 -0.492965 1 C pz 19 -0.470541 1 C dxy
# 18 -0.415315 1 C dxx 62 0.384062 2 Cl dxy
#
# Vector 94 Occ=0.000000D+00 E= 3.413006D+00
# MO Center= -6.5D-01, 2.6D-01, -3.6D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.237280 3 H s 7 2.040590 1 C px
# 8 -2.029228 1 C py 6 -1.682724 1 C s
# 10 1.466203 1 C s 9 1.425547 1 C pz
# 27 -1.351397 1 C dyy 75 -1.296129 3 H py
# 26 -1.275252 1 C dxz 28 1.255378 1 C dyz
#
# Vector 95 Occ=0.000000D+00 E= 3.485871D+00
# MO Center= -5.8D-01, 1.9D-01, -3.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.760009 2 Cl s 82 -1.763955 4 Cl s
# 20 -1.002349 1 C dxz 113 0.846471 4 Cl dzz
# 34 0.833610 2 Cl s 81 -0.835093 4 Cl s
# 26 0.825589 1 C dxz 51 -0.790609 2 Cl s
# 98 0.791917 4 Cl s 23 -0.784733 1 C dzz
#
# Vector 96 Occ=0.000000D+00 E= 3.505369D+00
# MO Center= -5.5D-01, 1.6D-01, -2.9D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.830153 1 C s 6 -1.828926 1 C s
# 35 -1.654129 2 Cl s 68 1.659181 3 H s
# 82 -1.650751 4 Cl s 27 -1.376922 1 C dyy
# 24 -1.367615 1 C dxx 113 1.088159 4 Cl dzz
# 26 -0.977621 1 C dxz 20 0.962757 1 C dxz
#
# Vector 97 Occ=0.000000D+00 E= 3.942462D+00
# MO Center= -1.1D+00, 8.0D-01, -7.2D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.830187 3 H px 72 0.808194 3 H py
# 74 -0.708517 3 H px 14 0.661224 1 C s
# 75 -0.658812 3 H py 10 0.404448 1 C s
# 21 -0.392669 1 C dyy 24 -0.384241 1 C dxx
# 51 -0.385217 2 Cl s 98 -0.385942 4 Cl s
#
# Vector 98 Occ=0.000000D+00 E= 4.002679D+00
# MO Center= -1.1D+00, 7.8D-01, -7.1D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 -1.189647 2 Cl s 81 1.190329 4 Cl s
# 13 1.120077 1 C pz 73 1.058837 3 H pz
# 76 -1.058117 3 H pz 28 0.681584 1 C dyz
# 22 -0.557741 1 C dyz 11 -0.517129 1 C px
# 71 -0.489562 3 H px 74 0.489198 3 H px
#
# Vector 99 Occ=0.000000D+00 E= 4.466791D+00
# MO Center= 6.4D-02, -3.0D-02, 3.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 7.645717 2 Cl s 82 7.628732 4 Cl s
# 34 4.818437 2 Cl s 81 4.808307 4 Cl s
# 14 3.712631 1 C s 113 -3.133674 4 Cl dzz
# 61 -3.066847 2 Cl dxx 66 -3.069235 2 Cl dzz
# 64 -2.976847 2 Cl dyy 108 -2.990277 4 Cl dxx
#
# Vector 100 Occ=0.000000D+00 E= 4.540111D+00
# MO Center= 7.4D-02, -4.2D-02, 4.6D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 8.217441 2 Cl s 82 -8.233462 4 Cl s
# 34 4.617121 2 Cl s 81 -4.626746 4 Cl s
# 108 3.101658 4 Cl dxx 111 3.109718 4 Cl dyy
# 64 -3.075729 2 Cl dyy 66 -3.027785 2 Cl dzz
# 61 -2.960965 2 Cl dxx 51 -2.865552 2 Cl s
#
# Vector 101 Occ=0.000000D+00 E= 4.776865D+00
# MO Center= -9.8D-01, 6.4D-01, -6.1D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.727772 1 C s 35 -1.682623 2 Cl s
# 82 -1.685817 4 Cl s 69 -1.261332 3 H s
# 34 -1.063537 2 Cl s 81 -1.065049 4 Cl s
# 19 0.972718 1 C dxy 72 -0.857018 3 H py
# 71 0.744889 3 H px 22 0.733017 1 C dyz
#
# Vector 102 Occ=0.000000D+00 E= 8.663006D+00
# MO Center= -6.2D-01, 1.8D-01, -3.3D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.645438 1 C s 10 6.452330 1 C s
# 18 -3.190818 1 C dxx 21 -3.185099 1 C dyy
# 23 -3.194687 1 C dzz 24 -2.456738 1 C dxx
# 27 -2.459473 1 C dyy 29 -2.465521 1 C dzz
# 2 -1.817830 1 C s 14 -1.619390 1 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.427676D+01
# MO Center= 1.2D-01, -6.8D-02, 6.6D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 3.482247 2 Cl s 81 3.471974 4 Cl s
# 35 3.414627 2 Cl s 82 3.404385 4 Cl s
# 32 -2.224397 2 Cl s 79 -2.217831 4 Cl s
# 55 -1.839003 2 Cl dxx 58 -1.838460 2 Cl dyy
# 60 -1.837301 2 Cl dzz 102 -1.831503 4 Cl dxx
#
# Vector 104 Occ=0.000000D+00 E= 1.430938D+01
# MO Center= 1.2D-01, -6.6D-02, 7.4D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 3.578274 2 Cl s 82 -3.588620 4 Cl s
# 34 3.453970 2 Cl s 81 -3.464231 4 Cl s
# 32 -2.219234 2 Cl s 79 2.225795 4 Cl s
# 107 1.858919 4 Cl dzz 55 -1.849489 2 Cl dxx
# 58 -1.844389 2 Cl dyy 60 -1.846279 2 Cl dzz
#
# Vector 105 Occ=0.000000D+00 E= 2.577962D+01
# MO Center= 1.2D-01, -7.0D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.255105 2 Cl py 37 2.233077 2 Cl py
# 87 2.224198 4 Cl py 84 2.202458 4 Cl py
# 43 -1.585179 2 Cl py 90 -1.563323 4 Cl py
# 86 0.967233 4 Cl px 83 0.957785 4 Cl px
# 39 0.919759 2 Cl px 36 0.910753 2 Cl px
#
# Vector 106 Occ=0.000000D+00 E= 2.580481D+01
# MO Center= 1.2D-01, -6.8D-02, 7.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.350546 4 Cl px 83 2.328090 4 Cl px
# 89 -1.655428 4 Cl px 41 -1.585807 2 Cl pz
# 38 -1.570628 2 Cl pz 39 -1.533090 2 Cl px
# 36 -1.518469 2 Cl px 44 1.117214 2 Cl pz
# 42 1.079172 2 Cl px 40 -1.027171 2 Cl py
#
# Vector 107 Occ=0.000000D+00 E= 2.588260D+01
# MO Center= 1.2D-01, -6.4D-02, 6.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 2.360992 4 Cl py 84 2.340226 4 Cl py
# 40 -1.992407 2 Cl py 37 -1.974802 2 Cl py
# 90 -1.674329 4 Cl py 43 1.411055 2 Cl py
# 41 1.402677 2 Cl pz 38 1.390438 2 Cl pz
# 44 -0.997326 2 Cl pz 93 0.901950 4 Cl py
#
# Vector 108 Occ=0.000000D+00 E= 2.598932D+01
# MO Center= 1.2D-01, -6.9D-02, 7.2D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.244226 4 Cl px 83 2.226743 4 Cl px
# 41 1.934786 2 Cl pz 38 1.919562 2 Cl pz
# 89 -1.605078 4 Cl px 39 1.397588 2 Cl px
# 36 1.386883 2 Cl px 44 -1.380681 2 Cl pz
# 42 -1.003313 2 Cl px 87 -0.970684 4 Cl py
#
# Vector 109 Occ=0.000000D+00 E= 2.666505D+01
# MO Center= 1.0D-01, -6.3D-02, 5.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.479872 4 Cl pz 88 2.482381 4 Cl pz
# 36 -1.932232 2 Cl px 39 -1.934164 2 Cl px
# 91 -1.892421 4 Cl pz 42 1.474208 2 Cl px
# 94 1.322244 4 Cl pz 38 1.235655 2 Cl pz
# 41 1.236877 2 Cl pz 45 -1.024927 2 Cl px
#
# Vector 110 Occ=0.000000D+00 E= 2.735133D+01
# MO Center= 1.1D-01, -6.3D-02, 6.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 2.536048 4 Cl pz 88 2.524537 4 Cl pz
# 91 -2.005260 4 Cl pz 36 1.852699 2 Cl px
# 39 1.844190 2 Cl px 38 -1.554154 2 Cl pz
# 41 -1.547279 2 Cl pz 94 1.533004 4 Cl pz
# 42 -1.466887 2 Cl px 44 1.225677 2 Cl pz
#
# Vector 111 Occ=0.000000D+00 E= 3.414128D+01
# MO Center= -6.4D-01, 1.9D-01, -3.4D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.761759 1 C s 6 5.397212 1 C s
# 2 -4.402491 1 C s 29 -2.803685 1 C dzz
# 24 -2.730577 1 C dxx 27 -2.686953 1 C dyy
# 18 -2.660560 1 C dxx 23 -2.667168 1 C dzz
# 21 -2.652984 1 C dyy 1 2.512438 1 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.210543D+02
# MO Center= 1.2D-01, -6.8D-02, 6.6D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.401098 2 Cl s 78 1.397272 4 Cl s
# 32 -1.249552 2 Cl s 79 -1.246138 4 Cl s
# 30 -1.101210 2 Cl s 77 -1.098203 4 Cl s
# 34 0.779771 2 Cl s 81 0.777641 4 Cl s
# 35 0.773679 2 Cl s 82 0.771555 4 Cl s
#
# Vector 113 Occ=0.000000D+00 E= 2.210793D+02
# MO Center= 1.2D-01, -6.6D-02, 7.3D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 31 1.397474 2 Cl s 78 -1.401299 4 Cl s
# 32 -1.247277 2 Cl s 79 1.250690 4 Cl s
# 30 -1.098244 2 Cl s 77 1.101251 4 Cl s
# 35 0.802708 2 Cl s 82 -0.804881 4 Cl s
# 34 0.772019 2 Cl s 81 -0.774142 4 Cl s
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 6 7 10 11 8
# overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.954 0.954 0.957
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 9 12 13 14 15 16 17 19 18 20
# overlap 0.957 0.999 1.000 0.998 0.998 1.000 0.979 0.985 0.999 0.985
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 30
# overlap 0.973 0.989 0.992 0.996 0.998 0.995 0.988 0.992 0.999 0.973
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 37 36 38 39 40
# overlap 0.978 0.986 0.997 0.996 0.999 0.996 0.998 0.998 0.891 0.891
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 46 45 47 48 51 49
# overlap 0.994 0.992 0.998 0.982 0.982 0.990 0.972 0.973 0.950 0.984
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 50 52 54 53 56 55 57 58 59 60
# overlap 0.919 0.919 0.722 0.759 0.991 1.000 1.000 0.994 0.993 1.000
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 1.000 0.999 0.998 0.999 0.999 0.999 1.000 0.998 0.998 1.000
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.999 1.000 1.000 1.000
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 87 86 88 89 90
# overlap 0.999 1.000 0.998 0.997 1.000 0.996 1.000 0.999 0.997 0.993
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 91 92 93 94 96 95 97 98 99 100
# overlap 0.999 0.998 0.998 0.993 0.987 0.999 0.999 1.000 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 105 106 107 108 109 110
# overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
#
#
# alpha 111 112 113
# beta 111 112 113
# overlap 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7544 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.00755677 y = -0.03593899 z = 0.00305316
#
# moments of inertia (a.u.)
# ------------------
# 468.593747685884 58.169387131379 184.632820096629
# 58.169387131379 555.895962381043 -95.926819194806
# 184.632820096629 -95.926819194806 146.829354739822
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
#
# 1 1 0 0 -0.258292 1.196151 0.247409 -1.701853
# 1 0 1 0 0.341593 0.426987 0.423615 -0.509009
# 1 0 0 1 -0.196697 0.494313 0.055566 -0.746576
#
# 2 2 0 0 -22.777774 -42.969140 -39.789771 59.981136
# 2 1 1 0 -1.062242 14.527894 14.828807 -30.418943
# 2 1 0 1 0.438668 44.213766 44.054503 -87.829601
# 2 0 2 0 -23.244424 -20.450866 -18.862384 16.068826
# 2 0 1 1 -0.479847 -23.155121 -22.592319 45.267593
# 2 0 0 2 -22.861153 -120.290760 -117.123159 214.552766
#
#
# Task times cpu: 34.0s wall: 34.0s
#
#
# 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-C1Cl2H1-84685.movecs
# Output is written to : homo-alpha.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : ALPHA
# The orbital 21 is plotted
# max element 0.33693287196539423
#
# Task times cpu: 1.3s wall: 1.3s
#
#
# 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-C1Cl2H1-84685.movecs
# Output is written to : lumo-alpha.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : ALPHA
# The orbital 22 is plotted
# max element 0.29907053777558329
#
# Task times cpu: 1.3s wall: 1.3s
#
#
# 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-C1Cl2H1-84685.movecs
# Output is written to : homo-beta.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : BETA
# The orbital 20 is plotted
# max element 0.21996343797847803
#
# Task times cpu: 1.3s wall: 1.3s
#
#
# 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-C1Cl2H1-84685.movecs
# Output is written to : lumo-beta.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : BETA
# The orbital 21 is plotted
# max element 0.32722209076418712
#
# Task times cpu: 1.3s wall: 1.3s
#
#
# 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: 7255 7255 1.96e+07 1.10e+05 2.38e+05 0 0 7.44e+04
#number of processes/call 1.00e+00 1.01e+00 1.00e+00 0.00e+00 0.00e+00
#bytes total: 2.67e+10 5.08e+08 1.88e+09 0.00e+00 0.00e+00 5.95e+05
#bytes remote: 4.10e+07 1.31e+07 4.47e+07 0.00e+00 0.00e+00 0.00e+00
#Max memory consumed for GA by this process: 6639888 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 80152 33234392
# maximum total K-bytes 81 33235
# maximum total M-bytes 1 34
#
#
# 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, M. Jacquelin, 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: 1000.4s wall: 1000.8s
#
#
## MYMACHINENAME: Eric Bylaska - we16124.emsl.pnl.gov :MYMACHINENAME
#
title "swnc: e theory=ccsd(t) formula=C1Cl2H1 charge=0 mult=2"
#machinejob:Shirky
#vtag= osmiles:Cl[CH]Cl:osmiles
echo
start ccsdt-xxx-171501
memory stack 800 mb heap 100 mb global 1000 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.613267 0.183243 -0.327607
Cl 0.724850 -0.379028 -1.243683
H -1.249655 0.915721 -0.795532
Cl -0.487869 0.244644 1.382865
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)"
end
scf
rohf
doublet
maxiter 501
end
tce
maxiter 1501
freeze atomic
ccsd(t)
io ga
2eorb
2emet 13
tilesize 20
end
task tce energy ignore
######################### END NWCHEM INPUT DECK - NWJOB 171501 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
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 = Mon Apr 10 15:30:43 2023
compiled = Thu_Oct_18_13:52:39_2018
source = /home/bylaska/nwchem-releases/nwchem-new
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = ccsdt-xxx-171501.
data base = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-171501.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=C1Cl2H1 charge=0 mult=2
------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Looking for out-of-plane bends
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
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 -0.59130163 0.18981249 -0.31797090
2 Cl 17.0000 0.74681537 -0.37245851 -1.23404690
3 H 1.0000 -1.22768963 0.92229049 -0.78589590
4 Cl 17.0000 -0.46590363 0.25121349 1.39250110
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 125.0089651972
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 1.71636
2 Stretch 1 3 1.07725
3 Stretch 1 4 1.71616
4 Bend 2 1 3 116.83844
5 Bend 2 1 4 119.12497
6 Bend 3 1 4 116.85719
7 Torsion 2 1 3 4 -150.18626
8 Torsion 2 1 4 3 149.48006
9 Torsion 3 1 2 4 149.48566
10 Torsion 2 4 1 3 -149.48006
11 Torsion 3 2 1 4 -149.48566
12 Torsion 2 3 1 4 150.18626
XYZ format geometry
-------------------
4
geometry
C -0.59130163 0.18981249 -0.31797090
Cl 0.74681537 -0.37245851 -1.23404690
H -1.22768963 0.92229049 -0.78589590
Cl -0.46590363 0.25121349 1.39250110
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 C | 3.24346 | 1.71636
3 H | 1 C | 2.03571 | 1.07725
4 Cl | 1 C | 3.24307 | 1.71616
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 Cl | 1 C | 3 H | 116.84
2 Cl | 1 C | 4 Cl | 119.12
3 H | 1 C | 4 Cl | 116.86
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
warning:::::::::::::: from_nwchemrc
NWCHEM_BASIS_LIBRARY set to:
but file does not exist !
using compiled in library
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
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
NWChem SCF Module
-----------------
swnc: e theory=ccsd(t) formula=C1Cl2H1 charge=0 mult=2
ao basis = "ao basis"
functions = 113
atoms = 4
closed shells = 20
open shells = 1
charge = 0.00
wavefunction = ROHF
input vectors = atomic
output vectors = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-171501.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
Forming initial guess at 3.2s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -957.12503152
Non-variational initial energy
------------------------------
Total energy = -957.908111
1-e energy = -1569.869044
2-e energy = 486.951967
HOMO = -0.107442
LUMO = 0.029185
Starting SCF solution at 3.7s
----------------------------------------------
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 501
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
Integral file = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-171501.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 22 Max. records in file = 28149
No. of bits per label = 8 No. of bits per value = 64
#quartets = 5.427D+05 #integrals = 1.793D+07 #direct = 0.0% #cached =100.0%
File balance: exchanges= 140 moved= 60 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -957.3635675382 7.57D-01 2.30D-01 4.3
2 -957.4116664766 2.45D-01 7.00D-02 5.1
3 -957.4234933829 1.48D-02 2.78D-03 6.3
4 -957.4235294697 2.03D-04 6.24D-05 7.5
5 -957.4235294892 4.51D-06 1.06D-06 8.8
Final ROHF results
------------------
Total SCF energy = -957.423529489191
One-electron energy = -1570.449288648604
Two-electron energy = 488.016793962236
Nuclear repulsion energy = 125.008965197178
Time for solution = 5.3s
Final eigenvalues
-----------------
1
1 -104.8650
2 -104.8650
3 -11.3603
4 -10.5904
5 -10.5904
6 -8.0591
7 -8.0590
8 -8.0557
9 -8.0557
10 -8.0557
11 -8.0557
12 -1.2026
13 -1.1173
14 -0.8516
15 -0.6515
16 -0.6068
17 -0.5393
18 -0.4807
19 -0.4774
20 -0.4643
21 -0.1423
22 0.0451
23 0.0814
24 0.0862
25 0.1146
26 0.1292
27 0.1379
28 0.1471
29 0.1480
30 0.1542
31 0.1757
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 11 Occ=2.000000D+00 E=-8.055651D+00
MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.163747 2 Cl py 40 0.309302 2 Cl py
36 0.307220 2 Cl px 38 -0.259085 2 Cl pz
Vector 12 Occ=2.000000D+00 E=-1.202555D+00
MO Center= -7.6D-02, 3.5D-02, -4.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.416098 2 Cl s 81 0.416531 4 Cl s
6 0.273132 1 C s 33 -0.235167 2 Cl s
80 -0.235414 4 Cl s 35 0.152669 2 Cl s
82 0.152852 4 Cl s
Vector 13 Occ=2.000000D+00 E=-1.117319D+00
MO Center= 4.2D-02, -2.5D-02, 2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.496816 2 Cl s 81 -0.496429 4 Cl s
33 -0.280760 2 Cl s 80 0.280541 4 Cl s
35 0.196350 2 Cl s 82 -0.196200 4 Cl s
Vector 14 Occ=2.000000D+00 E=-8.516097D-01
MO Center= -4.0D-01, 2.9D-01, -2.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.399495 1 C s 34 -0.263133 2 Cl s
81 -0.263174 4 Cl s 68 0.181795 3 H s
35 -0.163956 2 Cl s 82 -0.163963 4 Cl s
33 0.150940 2 Cl s 80 0.150958 4 Cl s
Vector 15 Occ=2.000000D+00 E=-6.515018D-01
MO Center= -3.2D-01, 2.0D-01, -1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.241250 2 Cl pz 94 -0.221435 4 Cl pz
68 -0.202844 3 H s 7 0.179294 1 C px
Vector 16 Occ=2.000000D+00 E=-6.067707D-01
MO Center= 2.3D-02, -1.9D-02, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.321751 4 Cl pz 45 0.303493 2 Cl px
9 0.220983 1 C pz 85 0.193403 4 Cl pz
36 -0.180730 2 Cl px 35 0.150125 2 Cl s
Vector 17 Occ=2.000000D+00 E=-5.392561D-01
MO Center= 6.1D-02, -3.8D-02, 3.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.323305 2 Cl py 93 0.294793 4 Cl py
92 0.255220 4 Cl px 45 0.199119 2 Cl px
37 -0.183271 2 Cl py 49 0.178597 2 Cl py
84 -0.167234 4 Cl py 96 0.166457 4 Cl py
Vector 18 Occ=2.000000D+00 E=-4.807140D-01
MO Center= 1.2D-01, -4.8D-02, 6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.404016 4 Cl py 46 0.393882 2 Cl py
96 -0.244821 4 Cl py 49 0.238017 2 Cl py
84 0.230876 4 Cl py 37 -0.224882 2 Cl py
90 -0.168103 4 Cl py 43 0.163730 2 Cl py
Vector 19 Occ=2.000000D+00 E=-4.774253D-01
MO Center= 3.7D-02, -1.1D-02, 1.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.290815 4 Cl px 93 -0.242309 4 Cl py
47 0.237863 2 Cl pz 45 0.232109 2 Cl px
46 -0.213333 2 Cl py 95 0.179435 4 Cl px
83 -0.167868 4 Cl px 50 0.155742 2 Cl pz
96 -0.151258 4 Cl py
Vector 20 Occ=2.000000D+00 E=-4.643032D-01
MO Center= 8.4D-02, -4.5D-02, 4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.405506 2 Cl pz 92 -0.394681 4 Cl px
50 0.252122 2 Cl pz 95 -0.252819 4 Cl px
38 -0.232974 2 Cl pz 83 0.222516 4 Cl px
44 0.169592 2 Cl pz 89 -0.162018 4 Cl px
45 0.150138 2 Cl px
Vector 21 Occ=1.000000D+00 E=-1.422848D-01
MO Center= -6.0D-01, 5.1D-03, -2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.375853 1 C py 12 0.340967 1 C py
7 0.250439 1 C px 11 0.245480 1 C px
4 0.223229 1 C py 6 -0.184014 1 C s
10 -0.163563 1 C s 96 -0.151502 4 Cl py
Vector 22 Occ=0.000000D+00 E= 4.505808D-02
MO Center= -1.9D+00, 1.8D+00, -1.3D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.650651 3 H s 14 -2.261323 1 C s
16 -1.364184 1 C py 15 1.245513 1 C px
51 -0.955860 2 Cl s 98 -0.957385 4 Cl s
17 0.899841 1 C pz 10 0.405336 1 C s
54 -0.352400 2 Cl pz 101 0.289359 4 Cl pz
Vector 23 Occ=0.000000D+00 E= 8.139561D-02
MO Center= 5.6D-01, -2.5D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.102759 1 C s 51 -4.389632 2 Cl s
98 -4.398151 4 Cl s 101 2.231399 4 Cl pz
15 1.948408 1 C px 52 1.608104 2 Cl px
54 -1.372599 2 Cl pz 10 -1.101119 1 C s
17 1.035040 1 C pz 53 -0.716960 2 Cl py
Vector 24 Occ=0.000000D+00 E= 8.619866D-02
MO Center= 6.7D-02, 8.8D-03, 2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.853078 2 Cl s 98 -4.847538 4 Cl s
17 3.440219 1 C pz 101 2.322522 4 Cl pz
52 -1.886232 2 Cl px 15 -1.590276 1 C px
54 1.163597 2 Cl pz 16 0.817580 1 C py
53 0.759926 2 Cl py 35 -0.672289 2 Cl s
Vector 25 Occ=0.000000D+00 E= 1.146137D-01
MO Center= -5.6D-01, -2.0D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.126517 1 C px 10 0.965462 1 C s
70 0.947859 3 H s 51 -0.922398 2 Cl s
98 -0.923058 4 Cl s 100 0.621369 4 Cl py
53 0.538241 2 Cl py 17 0.532952 1 C pz
49 -0.431783 2 Cl py 96 -0.373587 4 Cl py
Vector 26 Occ=0.000000D+00 E= 1.291604D-01
MO Center= 7.3D-01, -3.2D-02, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.646086 1 C s 10 -1.585649 1 C s
70 -1.204633 3 H s 99 0.956545 4 Cl px
54 0.844613 2 Cl pz 52 0.533868 2 Cl px
15 -0.489999 1 C px 95 -0.480889 4 Cl px
16 0.461682 1 C py 48 -0.410012 2 Cl px
Vector 27 Occ=0.000000D+00 E= 1.378764D-01
MO Center= -3.7D-01, 1.2D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.354282 1 C pz 51 1.308782 2 Cl s
98 -1.311574 4 Cl s 52 0.733902 2 Cl px
99 -0.640781 4 Cl px 15 -0.624429 1 C px
101 -0.513954 4 Cl pz 48 -0.455114 2 Cl px
53 -0.427676 2 Cl py 95 0.406317 4 Cl px
Vector 28 Occ=0.000000D+00 E= 1.470638D-01
MO Center= -1.5D-01, -7.4D-02, -5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.604935 1 C s 51 -4.697257 2 Cl s
98 -4.697708 4 Cl s 15 3.200782 1 C px
10 -2.343593 1 C s 17 1.772852 1 C pz
54 -1.398630 2 Cl pz 16 -1.243918 1 C py
99 -1.090207 4 Cl px 101 0.687280 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 1.480287D-01
MO Center= 1.3D-01, -8.0D-02, 7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.353214 2 Cl py 100 -1.321082 4 Cl py
99 -0.637830 4 Cl px 49 -0.580475 2 Cl py
52 0.574028 2 Cl px 96 0.573383 4 Cl py
95 0.279860 4 Cl px 48 -0.265835 2 Cl px
51 0.236323 2 Cl s 98 -0.234613 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.542060D-01
MO Center= -3.9D-01, 1.5D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.550272 1 C px 70 2.300802 3 H s
51 -2.240994 2 Cl s 98 -2.242046 4 Cl s
53 -1.513086 2 Cl py 100 -1.396652 4 Cl py
10 1.314582 1 C s 14 1.027509 1 C s
16 1.024266 1 C py 17 0.934737 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.756592D-01
MO Center= -2.0D-01, 4.6D-02, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 5.211430 1 C pz 51 4.880708 2 Cl s
98 -4.879316 4 Cl s 15 -2.406745 1 C px
99 2.169016 4 Cl px 54 -1.647875 2 Cl pz
52 -1.603290 2 Cl px 16 1.238419 1 C py
100 -0.836931 4 Cl py 50 0.550515 2 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.808307D-01
MO Center= -9.8D-01, -6.4D-02, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.067888 3 H s 51 -4.480266 2 Cl s
98 -4.486299 4 Cl s 16 -3.645560 1 C py
10 2.592470 1 C s 15 2.571147 1 C px
17 2.056250 1 C pz 14 1.727082 1 C s
100 0.933752 4 Cl py 97 0.772158 4 Cl pz
Vector 33 Occ=0.000000D+00 E= 2.032297D-01
MO Center= -8.2D-01, 7.2D-01, -5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.672976 1 C s 70 -5.967082 3 H s
51 -5.583924 2 Cl s 98 -5.584469 4 Cl s
16 2.836822 1 C py 69 -1.835729 3 H s
101 1.801807 4 Cl pz 52 1.491555 2 Cl px
53 -1.281364 2 Cl py 17 -0.987434 1 C pz
Vector 34 Occ=0.000000D+00 E= 2.234133D-01
MO Center= 2.0D-01, -6.8D-02, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.209147 1 C s 51 -10.074250 2 Cl s
98 -10.077047 4 Cl s 15 3.816194 1 C px
101 3.748298 4 Cl pz 35 3.517947 2 Cl s
82 3.517420 4 Cl s 52 2.702729 2 Cl px
54 -2.477185 2 Cl pz 17 2.254343 1 C pz
Vector 35 Occ=0.000000D+00 E= 2.448673D-01
MO Center= -1.2D-01, 1.7D-02, -6.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.845210 2 Cl s 98 -10.842879 4 Cl s
17 5.552293 1 C pz 101 3.169635 4 Cl pz
35 -2.606116 2 Cl s 52 -2.592143 2 Cl px
82 2.603496 4 Cl s 15 -2.564700 1 C px
54 1.546557 2 Cl pz 16 1.319496 1 C py
Vector 36 Occ=0.000000D+00 E= 2.588358D-01
MO Center= 6.2D-02, -2.5D-02, 3.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.959909 2 Cl s 98 -7.968641 4 Cl s
17 4.972363 1 C pz 35 -3.284936 2 Cl s
82 3.288735 4 Cl s 101 2.944817 4 Cl pz
52 -2.796165 2 Cl px 15 -2.292694 1 C px
13 -1.316112 1 C pz 16 1.177984 1 C py
Vector 37 Occ=0.000000D+00 E= 2.846838D-01
MO Center= -9.9D-01, 6.8D-01, -6.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.275725 3 H s 10 -3.137731 1 C s
16 -3.085407 1 C py 14 -2.866549 1 C s
70 2.324563 3 H s 15 1.880224 1 C px
17 1.600615 1 C pz 11 1.188668 1 C px
12 -1.174432 1 C py 51 -0.937907 2 Cl s
Vector 38 Occ=0.000000D+00 E= 4.966885D-01
MO Center= 7.2D-02, -8.0D-02, 5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.377102 1 C s 10 2.826503 1 C s
69 -2.038103 3 H s 35 2.000187 2 Cl s
82 2.001395 4 Cl s 51 -1.362929 2 Cl s
98 -1.363570 4 Cl s 6 -1.347936 1 C s
16 1.143036 1 C py 101 1.137133 4 Cl pz
Vector 39 Occ=0.000000D+00 E= 5.150859D-01
MO Center= -1.0D-01, 1.0D-01, -7.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.027360 2 Cl s 82 -2.024714 4 Cl s
97 1.610010 4 Cl pz 101 -1.188719 4 Cl pz
48 -1.139720 2 Cl px 54 -1.088199 2 Cl pz
50 1.043993 2 Cl pz 17 0.909191 1 C pz
34 -0.712950 2 Cl s 81 0.712679 4 Cl s
center of mass
--------------
x = 0.03395184 y = -0.02352413 z = 0.02126232
moments of inertia (a.u.)
------------------
468.593751534583 58.169379980743 184.632743757318
58.169379980743 555.895850620299 -95.926896459080
184.632743757318 -95.926896459080 146.829278263233
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 C 6 5.87 1.10 0.89 0.54 0.81 1.42 0.18 0.64 -0.02 -0.03 0.04 0.29
2 Cl 17 17.11 0.78 1.19 0.91 1.07 1.09 0.58 7.40 -1.49 1.01 3.01 1.22 0.10 -0.10 0.01 0.32
3 H 1 0.92 0.27 0.53 0.08 -0.00 0.01 0.04
4 Cl 17 17.11 0.78 1.19 0.91 1.07 1.09 0.58 7.40 -1.49 1.01 3.01 1.22 0.10 -0.10 0.01 0.32
Mulliken analysis of the open-shell density
-------------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 C 6 0.88 0.00 -0.00 0.17 0.03 0.38 0.02 0.25 0.01 0.00 0.00 0.01
2 Cl 17 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.01
3 H 1 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01
4 Cl 17 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.01
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 -0.000000 -1.000000 41.000000
1 1 0 0 -0.315889 1.136873 0.000000
1 0 1 0 0.279676 -0.009577 0.000000
1 0 0 1 -0.211887 0.526862 0.000000
2 2 0 0 -22.842264 -3.208832 59.910450
2 1 1 0 -0.909689 -0.296731 -30.440068
2 1 0 1 0.620873 -0.305962 -87.860553
2 0 2 0 -23.326272 -1.553759 16.062515
2 0 1 1 -0.513354 -0.336320 45.258363
2 0 0 2 -23.310071 -2.454685 214.539164
------------------------------------------------------------
EAF file 0: "/home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-171501.aoints.00" size=5242880 bytes
------------------------------------------------------------
write read awrite aread wait
----- ---- ------ ----- ----
calls: 10 3 0 7 7
data(b): 5.24e+06 1.57e+06 0.00e+00 3.67e+06
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 426 records with 0 large values
NWChem Extensible Many-Electron Theory Module
---------------------------------------------
======================================================
This portion of the program was automatically
generated by a Tensor Contraction Engine (TCE).
The development of this portion of the program
and TCE was supported by US Department of Energy,
Office of Science, Office of Basic Energy Science.
TCE is a product of Battelle and PNNL.
Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
======================================================
swnc: e theory=ccsd(t) formula=C1Cl2H1 charge=0 mult=2
General Information
-------------------
Number of processors : 32
Wavefunction type : Restricted open-shell Hartree-Fock
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
No. of orbitals : 226
Alpha orbitals : 113
Beta orbitals : 113
Alpha frozen cores : 11
Beta frozen cores : 11
Alpha frozen virtuals : 0
Beta frozen virtuals : 0
Spin multiplicity : doublet
Number of AO functions : 113
Number of AO shells : 47
Use of symmetry is : off
Symmetry adaption is : off
Schwarz screening : 0.10D-09
Correlation Information
-----------------------
Calculation type : Coupled-cluster singles & doubles w/ perturbation
Perturbative correction : (T)
Max iterations : 1501
Residual threshold : 0.10D-06
T(0) DIIS level shift : 0.00D+00
L(0) DIIS level shift : 0.00D+00
T(1) DIIS level shift : 0.00D+00
L(1) DIIS level shift : 0.00D+00
T(R) DIIS level shift : 0.00D+00
T(I) DIIS level shift : 0.00D+00
CC-T/L Amplitude update : 5-th order DIIS
I/O scheme : Global Array Library
L-threshold : 0.10D-06
EOM-threshold : 0.10D-06
no EOMCCSD initial starts read in
TCE RESTART OPTIONS
READ_INT: F
WRITE_INT: F
READ_TA: F
WRITE_TA: F
READ_XA: F
WRITE_XA: F
READ_IN3: F
WRITE_IN3: F
SLICE: F
D4D5: F
Memory Information
------------------
Available GA space size is 4194278462 doubles
Available MA space size is 117960020 doubles
Maximum block size supplied by input
Maximum block size 20 doubles
tile_dim = 19
Block Spin Irrep Size Offset Alpha
-------------------------------------------------
1 alpha a 9 doubles 0 1
2 alpha a 1 doubles 9 2
3 beta a 9 doubles 10 3
4 alpha a 18 doubles 19 4
5 alpha a 18 doubles 37 5
6 alpha a 19 doubles 55 6
7 alpha a 18 doubles 74 7
8 alpha a 19 doubles 92 8
9 beta a 1 doubles 111 9
10 beta a 18 doubles 112 10
11 beta a 18 doubles 130 11
12 beta a 19 doubles 148 12
13 beta a 18 doubles 167 13
14 beta a 19 doubles 185 14
Global array virtual files algorithm will be used
Parallel file system coherency ......... OK
Integral file = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-171501.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 22 Max. records in file = 28149
No. of bits per label = 8 No. of bits per value = 64
#quartets = 5.546D+05 #integrals = 1.860D+07 #direct = 0.0% #cached =100.0%
File balance: exchanges= 250 moved= 53 time= 0.0
Fock matrix recomputed
1-e file size = 20808
1-e file name = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-171501.f1
Cpu & wall time / sec 0.7 1.1
4-electron integrals stored in orbital form
v2 file size = 19478127
4-index algorithm nr. 13 is used
imaxsize = 30
imaxsize ichop = 0
Cpu & wall time / sec 13.4 14.2
T1-number-of-tasks 16
t1 file size = 1757
t1 file name = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-171501.t1
t1 file handle = -997
T2-number-of-boxes 126
t2 file size = 1651161
t2 file name = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-171501.t2
t2 file handle = -995
CCSD iterations
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
1 0.1638512833093 -0.4540215851725 4.6 5.9 1.4
2 0.0415053434753 -0.4717885191748 4.7 5.9 1.3
3 0.0154285235723 -0.4795862423853 4.6 5.9 1.3
4 0.0063189034101 -0.4811207205898 4.6 5.8 1.4
5 0.0040700319505 -0.4816324318493 5.1 6.3 1.3
MICROCYCLE DIIS UPDATE: 5 5
6 0.0015434217655 -0.4820741302890 4.6 5.8 1.4
7 0.0010743082417 -0.4820747833490 4.7 5.9 1.4
8 0.0009592121635 -0.4820913008386 4.6 5.8 1.3
9 0.0012245841018 -0.4820907600847 4.6 5.8 1.4
10 0.0015590941250 -0.4821043893261 4.7 5.9 1.4
MICROCYCLE DIIS UPDATE: 10 5
11 0.0000962094178 -0.4821037465255 4.6 5.8 1.3
12 0.0000548482460 -0.4821088371156 4.7 5.9 1.3
13 0.0000563147343 -0.4821079871698 4.6 5.8 1.3
14 0.0000592179600 -0.4821092446453 4.6 5.8 1.4
15 0.0000781753181 -0.4821085935357 4.6 5.8 1.3
MICROCYCLE DIIS UPDATE: 15 5
16 0.0000071962955 -0.4821091957951 4.6 5.8 1.3
17 0.0000052449029 -0.4821089527461 4.5 5.8 1.3
18 0.0000049723354 -0.4821089964148 4.7 5.8 1.4
19 0.0000060900663 -0.4821089252930 4.6 5.8 1.3
20 0.0000074836189 -0.4821089963813 6.7 7.9 1.3
MICROCYCLE DIIS UPDATE: 20 5
21 0.0000006793601 -0.4821089473918 4.6 5.8 1.3
22 0.0000003888869 -0.4821089818881 4.6 5.9 1.3
23 0.0000003669176 -0.4821089758290 4.6 5.8 1.3
24 0.0000003950510 -0.4821089811583 4.6 5.8 1.3
25 0.0000005120047 -0.4821089778969 4.6 5.8 1.3
MICROCYCLE DIIS UPDATE: 25 5
26 0.0000000593804 -0.4821089788971 4.6 5.9 1.3
-----------------------------------------------------------------
Iterations converged
CCSD correlation energy / hartree = -0.482108978897114
CCSD total energy / hartree = -957.905638468087659
Singles contributions
Doubles contributions
CCSD(T)
Using plain CCSD(T) code
total no. of tasks 676
total no. of tasks / no. procs 21
wl_min 729 3.0
wl_max 5000211 13.1
thresh for no. of tasks 676
0task 47 done 6% at 28.0 sec, (size)^1/6= 13.0
0task 68 done 10% at 41.0 sec, (size)^1/6= 13.0
0task 131 done 19% at 74.1 sec, (size)^1/6= 12.8
0task 167 done 24% at 85.0 sec, (size)^1/6= 12.7
0task 191 done 28% at 95.9 sec, (size)^1/6= 12.7
0task 209 done 30% at 113.8 sec, (size)^1/6= 12.7
0task 268 done 39% at 115.8 sec, (size)^1/6= 8.8
0task 297 done 43% at 118.1 sec, (size)^1/6= 8.9
0task 328 done 48% at 120.5 sec, (size)^1/6= 9.1
0task 360 done 53% at 122.8 sec, (size)^1/6= 8.8
0task 401 done 59% at 124.4 sec, (size)^1/6= 9.0
0task 449 done 66% at 124.7 sec, (size)^1/6= 6.2
0task 477 done 70% at 124.8 sec, (size)^1/6= 3.4
0task 535 done 79% at 125.7 sec, (size)^1/6= 6.2
0task 562 done 83% at 126.0 sec, (size)^1/6= 6.2
0task 589 done 87% at 126.1 sec, (size)^1/6= 3.4
0task 656 done 97% at 127.0 sec, (size)^1/6= 4.9
CCSD[T] correction energy / hartree = -0.019525841971964
CCSD[T] correlation energy / hartree = -0.501634820869078
CCSD[T] total energy / hartree = -957.925164310059586
CCSD(T) correction energy / hartree = -0.018740655617341
CCSD(T) correlation energy / hartree = -0.500849634514455
CCSD(T) total energy / hartree = -957.924379123704966
Cpu & wall time / sec 127.5 128.4
------------------------------------------------------------
EAF file 0: "/home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-171501.aoints.00" size=11010048 bytes
------------------------------------------------------------
write read awrite aread wait
----- ---- ------ ----- ----
calls: 21 10 0 11 11
data(b): 1.10e+07 5.24e+06 0.00e+00 5.77e+06
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 441 records with 0 large values
Task times cpu: 277.7s wall: 313.7s
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: 3188 3188 6.93e+04 4335 7187 0 0 7213
number of processes/call 1.46e+00 2.30e+00 2.17e+00 0.00e+00 0.00e+00
bytes total: 1.28e+10 7.28e+08 4.42e+08 0.00e+00 0.00e+00 5.77e+04
bytes remote: 1.04e+10 6.78e+08 2.97e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 21234064 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 36
current total bytes 0 0
maximum total bytes 11566648 81977016
maximum total K-bytes 11567 81978
maximum total M-bytes 12 82
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, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
D. Mejia-Rodriguez, 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. J. 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: 278.9s wall: 315.0s
# MYMACHINENAME: Eric Bylaska - arrow3.emsl.pnl.gov :MYMACHINENAME