Results from an EMSL Arrows Calculation
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EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email.
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Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=48222
bylaska@archive.emsl.pnl.gov:chemdb2/56/10/nwchemarrows.out-758347-2018-9-27-6:37:22
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 89602 ########################
#
# NWChemJobId: 5bacd1b549db983639cc5078
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Sep 27 05:48:46 2018
# - adding tag osmiles:O[O]:osmiles to input deck.
# Generating xyz data from appendfile.
#
# - pubchem_synonyms = ['hydrogen peroxide', 'oxydol', 'perhydrol', '7722-84-1', 'Superoxol', 'Interox', 'Hydrogen dioxide', 'hydroperoxide', 'Inhibine', 'Peroxaan', 'Albone', 'Hioxyl', 'Kastone', 'Albone 35', 'Albone DS', 'Dihydrogen dioxide', 'T-Stuff'
#
# - queue_number = 89602
# - mformula = H1O2
# - name = O[O]
# - smiles = O[O]
# - csmiles = O[O]
# - InChI = InChI=1S/HO2/c1-2/h1H
# - InChIKey = OUUQCZGPVNCOIJ-UHFFFAOYSA-N
# - pubchem_cid = 784
# - pubchem_smiles = OO
# - pubchem_iupac = hydrogen peroxide
# - pubchem_synonym0 = hydrogen peroxide
# - 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
#
#
#
#
# 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 89581 ########################
##
## NWChemJobId: 5baba30549db98ae7092f6a0
##
## NWChem Input Generation (tnt_submit5) - The current time is Wed Sep 26 08:17:19 2018
## - adding tag osmiles:O[O]:osmiles to input deck.
#
##
## - pubchem_synonyms = ['hydrogen peroxide', 'oxydol', 'perhydrol', '7722-84-1', 'Superoxol', 'Interox', 'Hydrogen dioxide', 'hydroperoxide', 'Inhibine', 'Peroxaan', 'Albone', 'Hioxyl', 'Kastone', 'Albone 35', 'Albone DS', 'Dihydrogen dioxide', 'T-Stuff
##
## - queue_number = 89581
## - mformula = H1O2
## - name = O[O]
## - smiles = O[O]
## - csmiles = O[O]
## - InChI = InChI=1S/HO2/c1-2/h1H
## - InChIKey = OUUQCZGPVNCOIJ-UHFFFAOYSA-N
## - pubchem_cid = 784
## - pubchem_smiles = OO
## - pubchem_iupac = hydrogen peroxide
## - pubchem_synonym0 = hydrogen peroxide
## - 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
##
##
##
##
#title "swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky "
##vtag= osmiles:O[O]:osmiles
#
#echo
#
#start dft-b3lyp-H1O2-89581
#
#memory 1900 mb
#
#charge 0
#
#
#
#geometry units angstroms print xyz noautosym
#O 2.23767 -2.14675 -0.24285
#O 3.08479 -2.81281 -0.99336
#H 3.56041 -2.11266 -1.51362
#end
#
#
#basis "ao basis" cartesian print
# H library "6-311++G(2d,2p)"
# O 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 1.576000 1.576000 1.172000
#end
#task dft energy ignore
#
#
#### Generating HOMO and LUMO Gaussian cube files ###
#dplot
# TITLE HOMO_Alpha_Orbital
# vectors dft-b3lyp-H1O2-89581.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin alpha
# orbitals view
# 1
# 9
# gaussian
# output homo-alpha.cube
#end
#task dplot
#dplot
# TITLE LUMO_Alpha_Orbital
# vectors dft-b3lyp-H1O2-89581.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin alpha
# orbitals view
# 1
# 10
# gaussian
# output lumo-alpha.cube
#end
#task dplot
#dplot
# TITLE HOMO_Beta_Orbital
# vectors dft-b3lyp-H1O2-89581.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin beta
# orbitals view
# 1
# 8
# gaussian
# output homo-beta.cube
#end
#task dplot
#dplot
# TITLE LUMO_Beta_Orbital
# vectors dft-b3lyp-H1O2-89581.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin beta
# orbitals view
# 1
# 9
# gaussian
# output lumo-beta.cube
#end
#task dplot
#
#
#
########################## END NWCHEM INPUT DECK - NWJOB 89581 ########################
#================================================================================
#
#
#
#
#
#
# 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 = we13550
# program = /home/bylaska/bin/nwchem
# date = Wed Sep 26 08:21:03 2018
#
# compiled = Sun_Mar_11_16:52:05_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-H1O2-89581.
# data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-H1O2-89581.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=H1O2 charge=0 mult=2 machinejob:Shirky
# -----------------------------------------------------------------------------
#
# Scaling coordinates for geometry "geometry" by 1.889725989
# (inverse scale = 0.529177249)
#
#
# ------
# auto-z
# ------
# 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 O 8.0000 -0.47645294 0.31143471 0.42793235
# 2 O 8.0000 0.37066706 -0.35462529 -0.32257765
# 3 H 1.0000 0.84628706 0.34552471 -0.84283765
#
# Atomic Mass
# -----------
#
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 32.3583700056
#
# 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 1.31321
# 2 Stretch 2 3 0.99353
# 3 Bend 1 2 3 104.51603
#
#
# XYZ format geometry
# -------------------
# 3
# geometry
# O -0.47645294 0.31143471 0.42793235
# O 0.37066706 -0.35462529 -0.32257765
# H 0.84628706 0.34552471 -0.84283765
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 O | 1 O | 2.48160 | 1.31321
# 3 H | 2 O | 1.87749 | 0.99353
# ------------------------------------------------------------------------------
# number of included internuclear distances: 2
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 1 O | 2 O | 3 H | 104.52
# ------------------------------------------------------------------------------
# number of included internuclear angles: 1
# ==============================================================================
#
#
#
# Basis "ao basis" -> "" (cartesian)
# -----
# H (Hydrogen)
# ------------
# Exponent Coefficients
# -------------- ---------------------------------------------------------
# 1 S 3.38650000E+01 0.025494
# 1 S 5.09479000E+00 0.190373
# 1 S 1.15879000E+00 0.852161
#
# 2 S 3.25840000E-01 1.000000
#
# 3 S 1.02741000E-01 1.000000
#
# 4 S 3.60000000E-02 1.000000
#
# 5 P 1.50000000E+00 1.000000
#
# 6 P 3.75000000E-01 1.000000
#
# O (Oxygen)
# ----------
# Exponent Coefficients
# -------------- ---------------------------------------------------------
# 1 S 8.58850000E+03 0.001895
# 1 S 1.29723000E+03 0.014386
# 1 S 2.99296000E+02 0.070732
# 1 S 8.73771000E+01 0.240001
# 1 S 2.56789000E+01 0.594797
# 1 S 3.74004000E+00 0.280802
#
# 2 S 4.21175000E+01 0.113889
# 2 S 9.62837000E+00 0.920811
# 2 S 2.85332000E+00 -0.003274
#
# 3 P 4.21175000E+01 0.036511
# 3 P 9.62837000E+00 0.237153
# 3 P 2.85332000E+00 0.819702
#
# 4 S 9.05661000E-01 1.000000
#
# 5 P 9.05661000E-01 1.000000
#
# 6 S 2.55611000E-01 1.000000
#
# 7 P 2.55611000E-01 1.000000
#
# 8 S 8.45000000E-02 1.000000
#
# 9 P 8.45000000E-02 1.000000
#
# 10 D 2.58400000E+00 1.000000
#
# 11 D 6.46000000E-01 1.000000
#
#
#
# Summary of "ao basis" -> "" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
#
# Deleted DRIVER restart files
#
#
#
# NWChem Geometry Optimization
# ----------------------------
#
#
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 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
#
# 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 O 8.0000 -0.47645294 0.31143471 0.42793235
# 2 O 8.0000 0.37066706 -0.35462529 -0.32257765
# 3 H 1.0000 0.84628706 0.34552471 -0.84283765
#
# Atomic Mass
# -----------
#
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 32.3583700056
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.0000000000 0.0000000000 0.0000000000
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 3
# No. of electrons : 17
# Alpha electrons : 9
# Beta electrons : 8
# 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: 68
# number of shells: 28
# 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.
# --- ---------- --------- --------- ---------
# O 0.60 49 10.0 434
# H 0.35 45 9.0 434
# Grid pruning is: on
# Number of quadrature shells: 143
# 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: -150.05538959
#
# Non-variational initial energy
# ------------------------------
#
# Total energy = -150.157843
# 1-e energy = -270.966998
# 2-e energy = 88.450786
# HOMO = -0.260864
# LUMO = 0.035620
#
# Time after variat. SCF: 0.4
# Time prior to 1st pass: 0.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256826
# Stack Space remaining (MW): 62.26 62258492
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -150.9101246788 -1.83D+02 4.17D-03 2.34D-01 1.4
# 4.68D-03 2.07D-01
# d= 0,ls=0.0,diis 2 -150.8794340772 3.07D-02 3.17D-03 2.64D-01 2.4
# 3.68D-03 2.55D-01
# d= 0,ls=0.0,diis 3 -150.9349450910 -5.55D-02 1.20D-03 8.72D-02 3.4
# 1.61D-03 9.31D-02
# d= 0,ls=0.0,diis 4 -150.9640399508 -2.91D-02 4.33D-04 3.38D-03 4.4
# 3.37D-04 2.20D-03
# d= 0,ls=0.0,diis 5 -150.9649367906 -8.97D-04 1.06D-04 2.20D-04 5.4
# 1.41D-04 2.53D-04
# Resetting Diis
# d= 0,ls=0.0,diis 6 -150.9650391754 -1.02D-04 4.69D-05 2.71D-05 6.4
# 4.14D-05 1.00D-05
# d= 0,ls=0.0,diis 7 -150.9650519671 -1.28D-05 2.63D-05 3.43D-06 7.4
# 1.58D-05 9.77D-07
# d= 0,ls=0.0,diis 8 -150.9650510384 9.29D-07 1.06D-05 5.57D-06 8.5
# 1.59D-05 7.74D-06
# d= 0,ls=0.0,diis 9 -150.9650533736 -2.34D-06 6.23D-06 6.10D-07 9.5
# 4.01D-06 1.89D-07
# d= 0,ls=0.0,diis 10 -150.9650535683 -1.95D-07 3.70D-06 1.06D-07 10.5
# 2.84D-06 6.58D-08
#
#
# Total DFT energy = -150.965053568314
# One electron energy = -271.445044934008
# Coulomb energy = 105.547458401477
# Exchange-Corr. energy = -17.425837041404
# Nuclear repulsion energy = 32.358370005621
#
# Numeric. integr. density = 17.000000016610
#
# Total iterative time = 10.1s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.926951D+01
# MO Center= 3.7D-01, -3.5D-01, -3.2D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552546 2 O s 31 0.463652 2 O s
# 39 0.029488 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.922395D+01
# MO Center= -4.8D-01, 3.1D-01, 4.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552379 1 O s 2 0.463741 1 O s
# 10 0.028175 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.220853D+00
# MO Center= 5.9D-02, -2.7D-02, -5.4D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.444932 2 O s 6 0.352856 1 O s
# 39 0.203485 2 O s 10 0.161510 1 O s
# 31 -0.144729 2 O s 2 -0.115410 1 O s
# 30 -0.093983 2 O s 37 0.081600 2 O py
# 1 -0.075073 1 O s 7 0.067710 1 O px
#
# Vector 4 Occ=1.000000D+00 E=-8.809115D-01
# MO Center= 5.6D-02, 3.8D-02, -5.7D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.467027 1 O s 35 -0.365385 2 O s
# 10 0.328563 1 O s 39 -0.269841 2 O s
# 2 -0.149513 1 O s 31 0.117063 2 O s
# 36 -0.106886 2 O px 38 0.104029 2 O pz
# 59 -0.099478 3 H s 1 -0.096324 1 O s
#
# Vector 5 Occ=1.000000D+00 E=-5.791793D-01
# MO Center= 7.8D-02, 2.9D-02, -7.7D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.213304 1 O s 8 0.197282 1 O py
# 38 -0.196567 2 O pz 36 0.189537 2 O px
# 60 0.184647 3 H s 6 0.181204 1 O s
# 37 0.162145 2 O py 39 -0.161452 2 O s
# 35 -0.145043 2 O s 4 0.134184 1 O py
#
# Vector 6 Occ=1.000000D+00 E=-5.125171D-01
# MO Center= -9.7D-04, -4.5D-02, 5.1D-03, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.239778 2 O pz 36 0.229788 2 O px
# 9 0.216435 1 O pz 7 0.207418 1 O px
# 42 0.183561 2 O pz 40 0.175914 2 O px
# 34 0.162614 2 O pz 13 0.160106 1 O pz
# 32 0.155839 2 O px 11 0.153436 1 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.988880D-01
# MO Center= 4.1D-03, -1.8D-01, 1.2D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.307942 2 O py 41 0.225662 2 O py
# 33 0.210096 2 O py 7 0.199245 1 O px
# 9 -0.190682 1 O pz 39 -0.173024 2 O s
# 10 -0.166247 1 O s 11 0.136372 1 O px
# 3 0.134844 1 O px 13 -0.131657 1 O pz
#
# Vector 8 Occ=1.000000D+00 E=-3.144909D-01
# MO Center= -8.9D-02, 2.1D-02, 8.3D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.270677 1 O pz 7 0.259400 1 O px
# 13 0.246904 1 O pz 38 -0.242878 2 O pz
# 11 0.236618 1 O px 36 -0.232759 2 O px
# 42 -0.224947 2 O pz 40 -0.215576 2 O px
# 5 0.186363 1 O pz 3 0.178598 1 O px
#
# Vector 9 Occ=1.000000D+00 E=-3.095759D-01
# MO Center= -2.8D-01, 1.9D-01, 2.5D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.382001 1 O py 12 0.344998 1 O py
# 4 0.263679 1 O py 37 -0.179286 2 O py
# 60 -0.150296 3 H s 9 -0.148381 1 O pz
# 39 0.148791 2 O s 41 -0.148248 2 O py
# 13 -0.142454 1 O pz 33 -0.124991 2 O py
#
# Vector 10 Occ=0.000000D+00 E=-2.776369D-02
# MO Center= 1.1D+00, 5.9D-01, -1.1D+00, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.042339 3 H s 43 -0.747500 2 O s
# 61 0.667843 3 H s 39 -0.193181 2 O s
# 35 -0.191962 2 O s 45 -0.164278 2 O py
# 60 0.129925 3 H s 41 -0.129253 2 O py
# 37 -0.111483 2 O py 46 0.098860 2 O pz
#
# Vector 11 Occ=0.000000D+00 E= 5.395428D-02
# MO Center= -2.3D-01, 3.8D-01, 1.9D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.688838 2 O s 14 2.539070 1 O s
# 44 1.043509 2 O px 46 -0.928422 2 O pz
# 15 0.880241 1 O px 16 -0.785825 1 O py
# 45 -0.777891 2 O py 17 -0.771225 1 O pz
# 10 0.551662 1 O s 62 -0.533611 3 H s
#
# Vector 12 Occ=0.000000D+00 E= 1.014821D-01
# MO Center= 8.7D-01, -1.2D-01, -8.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.670814 3 H s 43 -1.315801 2 O s
# 62 -1.218988 3 H s 44 -0.456842 2 O px
# 46 0.457460 2 O pz 41 -0.370325 2 O py
# 39 -0.320843 2 O s 16 0.271251 1 O py
# 60 0.236810 3 H s 45 -0.213460 2 O py
#
# Vector 13 Occ=0.000000D+00 E= 1.292207D-01
# MO Center= 1.7D-01, -1.7D-01, -1.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.667499 2 O pz 44 0.639690 2 O px
# 17 0.294942 1 O pz 15 0.282655 1 O px
# 42 -0.265835 2 O pz 40 -0.254759 2 O px
# 13 -0.173900 1 O pz 11 -0.166655 1 O px
# 38 -0.077953 2 O pz 36 -0.074706 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.378022D-01
# MO Center= 1.9D-01, -3.7D-01, -1.5D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.767371 1 O s 61 1.347634 3 H s
# 62 -1.278647 3 H s 39 -1.092434 2 O s
# 10 -0.986837 1 O s 45 -0.967616 2 O py
# 16 -0.165679 1 O py 46 0.145499 2 O pz
# 11 0.141377 1 O px 13 -0.141042 1 O pz
#
# Vector 15 Occ=0.000000D+00 E= 1.701487D-01
# MO Center= 2.8D-02, 3.9D-01, -6.3D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.401912 2 O s 14 -1.700780 1 O s
# 61 -1.372346 3 H s 45 1.155500 2 O py
# 16 0.925555 1 O py 39 -0.814348 2 O s
# 44 -0.716555 2 O px 46 0.580327 2 O pz
# 12 -0.516540 1 O py 40 0.471672 2 O px
#
# Vector 16 Occ=0.000000D+00 E= 1.886121D-01
# MO Center= -5.0D-01, 2.7D-02, 4.8D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.594612 2 O s 15 -1.346907 1 O px
# 17 1.258244 1 O pz 14 -0.999506 1 O s
# 45 0.884794 2 O py 46 -0.847583 2 O pz
# 44 0.799435 2 O px 61 -0.691229 3 H s
# 62 -0.588562 3 H s 39 -0.431689 2 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.020075D-01
# MO Center= -2.7D-01, 1.6D-01, 2.4D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.297928 1 O pz 15 1.243821 1 O px
# 46 -1.141583 2 O pz 44 -1.094048 2 O px
# 13 -0.278766 1 O pz 11 -0.267144 1 O px
# 42 0.218611 2 O pz 40 0.209510 2 O px
# 16 0.119470 1 O py 45 -0.105070 2 O py
#
# Vector 18 Occ=0.000000D+00 E= 2.020501D-01
# MO Center= -6.0D-02, -1.5D-01, 7.1D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.930926 1 O s 45 -1.405471 2 O py
# 43 -1.175058 2 O s 17 -1.029959 1 O pz
# 15 0.989693 1 O px 44 0.953613 2 O px
# 16 0.885723 1 O py 46 -0.784532 2 O pz
# 62 -0.780808 3 H s 10 -0.574553 1 O s
#
# Vector 19 Occ=0.000000D+00 E= 2.192726D-01
# MO Center= 3.2D-01, -1.1D-01, -3.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.296801 2 O s 61 -5.074666 3 H s
# 45 3.399832 2 O py 14 -1.667189 1 O s
# 39 -1.333492 2 O s 46 -1.201488 2 O pz
# 44 0.927129 2 O px 16 -0.870683 1 O py
# 10 -0.808515 1 O s 62 -0.521340 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.142731D-01
# MO Center= -2.0D-01, -2.4D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.884811 2 O s 14 18.221310 1 O s
# 15 4.196906 1 O px 44 4.049034 2 O px
# 17 -3.713010 1 O pz 45 -3.639186 2 O py
# 46 -3.545321 2 O pz 16 -3.357006 1 O py
# 10 -2.391618 1 O s 39 2.140854 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.671147D-01
# MO Center= 9.7D-01, 4.2D-01, -9.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 4.881820 3 H s 14 -1.922212 1 O s
# 60 -1.755965 3 H s 46 1.172704 2 O pz
# 44 -1.155212 2 O px 62 -0.977159 3 H s
# 45 -0.712807 2 O py 16 0.598191 1 O py
# 39 -0.565120 2 O s 15 -0.459447 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.374483D-01
# MO Center= 7.7D-01, 2.2D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.846029 3 H pz 66 0.810782 3 H px
# 46 -0.273424 2 O pz 44 -0.262033 2 O px
# 42 -0.246871 2 O pz 40 -0.236586 2 O px
# 25 0.088663 1 O dxy 17 0.086667 1 O pz
# 28 0.086227 1 O dyz 15 0.083056 1 O px
#
# Vector 23 Occ=0.000000D+00 E= 6.778865D-01
# MO Center= 6.2D-01, 2.9D-01, -6.2D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.744403 1 O s 43 1.608111 2 O s
# 14 -1.433051 1 O s 39 -1.256317 2 O s
# 41 -0.951261 2 O py 66 -0.782905 3 H px
# 68 0.693111 3 H pz 15 -0.689251 1 O px
# 17 0.667320 1 O pz 60 0.651834 3 H s
#
# Vector 24 Occ=0.000000D+00 E= 8.375772D-01
# MO Center= -1.0D-01, -5.0D-01, 1.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.521741 1 O s 14 -2.968585 1 O s
# 60 2.147026 3 H s 43 1.805377 2 O s
# 41 -1.708590 2 O py 6 -1.338561 1 O s
# 42 1.322156 2 O pz 40 -1.215504 2 O px
# 67 -1.054251 3 H py 45 0.911886 2 O py
#
# Vector 25 Occ=0.000000D+00 E= 8.821409D-01
# MO Center= -3.2D-01, 1.5D-01, 2.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.635473 2 O s 41 2.738178 2 O py
# 60 -2.467317 3 H s 43 -1.961468 2 O s
# 10 1.476567 1 O s 45 -1.281607 2 O py
# 11 -1.247168 1 O px 13 1.129729 1 O pz
# 6 -1.040810 1 O s 61 1.037263 3 H s
#
# Vector 26 Occ=0.000000D+00 E= 9.021219D-01
# MO Center= 6.8D-01, -4.3D-01, -6.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.234063 2 O s 43 -4.913409 2 O s
# 35 -1.750931 2 O s 40 1.662284 2 O px
# 42 -1.602460 2 O pz 60 -1.575283 3 H s
# 14 1.416174 1 O s 61 1.415585 3 H s
# 10 1.401621 1 O s 45 -0.957050 2 O py
#
# Vector 27 Occ=0.000000D+00 E= 9.395386D-01
# MO Center= 2.0D-02, -1.3D-01, -7.4D-03, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 0.882283 2 O pz 40 0.845525 2 O px
# 13 0.626461 1 O pz 11 0.600361 1 O px
# 38 -0.458209 2 O pz 36 -0.439119 2 O px
# 9 -0.385935 1 O pz 46 -0.376541 2 O pz
# 7 -0.369856 1 O px 44 -0.360853 2 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.012065D+00
# MO Center= -1.6D-01, 2.4D-02, 1.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 41 1.203863 2 O py 43 -1.183428 2 O s
# 61 1.188100 3 H s 45 -1.136145 2 O py
# 11 0.774010 1 O px 39 0.774704 2 O s
# 12 -0.715867 1 O py 13 -0.675860 1 O pz
# 14 0.641730 1 O s 60 -0.644682 3 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.016042D+00
# MO Center= -1.5D-01, 3.1D-02, 1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.132493 1 O pz 11 1.085311 1 O px
# 42 -1.037197 2 O pz 40 -0.993985 2 O px
# 17 -0.776482 1 O pz 15 -0.744133 1 O px
# 46 0.707120 2 O pz 44 0.677660 2 O px
# 9 -0.443717 1 O pz 7 -0.425231 1 O px
#
# Vector 30 Occ=0.000000D+00 E= 1.027568D+00
# MO Center= -3.6D-01, 5.8D-01, 2.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.787119 1 O s 43 -3.373507 2 O s
# 10 -2.775129 1 O s 39 2.642771 2 O s
# 13 1.113548 1 O pz 15 1.089120 1 O px
# 12 -1.078376 1 O py 11 -1.058367 1 O px
# 17 -1.063491 1 O pz 45 -1.011836 2 O py
#
# Vector 31 Occ=0.000000D+00 E= 1.078162D+00
# MO Center= -2.0D-01, -3.0D-01, 2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -11.141001 2 O s 14 10.560584 1 O s
# 39 8.223150 2 O s 10 -8.065425 1 O s
# 44 2.303045 2 O px 15 2.232467 1 O px
# 16 -2.060240 1 O py 35 -2.066649 2 O s
# 6 2.022858 1 O s 46 -2.024444 2 O pz
#
# Vector 32 Occ=0.000000D+00 E= 1.219196D+00
# MO Center= 6.0D-01, 2.6D-01, -6.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.202907 3 H s 67 -1.356097 3 H py
# 10 -1.224011 1 O s 43 -1.136619 2 O s
# 68 0.974077 3 H pz 66 -0.886155 3 H px
# 60 0.802615 3 H s 39 -0.723769 2 O s
# 45 -0.699417 2 O py 37 -0.559707 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.254785D+00
# MO Center= -5.8D-02, -2.5D-02, 5.8D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.544409 2 O dyz 24 0.492604 1 O dxx
# 29 -0.471439 1 O dzz 54 0.447477 2 O dxy
# 53 -0.425368 2 O dxx 58 0.378458 2 O dzz
# 28 -0.273313 1 O dyz 25 -0.173013 1 O dxy
# 13 -0.171399 1 O pz 11 -0.164258 1 O px
#
# Vector 34 Occ=0.000000D+00 E= 1.404461D+00
# MO Center= -2.8D-01, 2.3D-01, 2.5D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 0.995397 1 O dxy 28 0.978775 1 O dyz
# 29 -0.360032 1 O dzz 68 -0.349000 3 H pz
# 54 0.340163 2 O dxy 66 -0.334460 3 H px
# 57 0.303635 2 O dyz 58 -0.282677 2 O dzz
# 42 0.270770 2 O pz 24 0.266875 1 O dxx
#
# Vector 35 Occ=0.000000D+00 E= 1.473181D+00
# MO Center= 1.3D-03, 3.8D-02, -4.8D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.319981 3 H s 39 1.226136 2 O s
# 67 0.960131 3 H py 42 -0.842507 2 O pz
# 40 0.835546 2 O px 27 0.646215 1 O dyy
# 56 -0.558338 2 O dyy 10 0.520725 1 O s
# 41 0.453742 2 O py 29 -0.396825 1 O dzz
#
# Vector 36 Occ=0.000000D+00 E= 1.540313D+00
# MO Center= -8.7D-02, 3.3D-01, 5.3D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.726603 2 O s 61 -1.711976 3 H s
# 26 -1.082039 1 O dxz 28 -0.717701 1 O dyz
# 66 0.691193 3 H px 68 -0.682523 3 H pz
# 41 0.623258 2 O py 14 0.542076 1 O s
# 25 0.533761 1 O dxy 10 -0.526588 1 O s
#
# Vector 37 Occ=0.000000D+00 E= 1.746401D+00
# MO Center= 3.0D-01, -1.5D-01, -2.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.110078 2 O dxy 57 1.053104 2 O dyz
# 58 -0.600428 2 O dzz 68 -0.542482 3 H pz
# 66 -0.519881 3 H px 53 0.498391 2 O dxx
# 25 -0.459869 1 O dxy 28 -0.437606 1 O dyz
# 42 0.320767 2 O pz 40 0.307403 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.952819D+00
# MO Center= 6.7D-02, -4.8D-02, -6.0D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.963253 2 O s 55 -1.185749 2 O dxz
# 35 -0.861236 2 O s 40 -0.668116 2 O px
# 54 -0.654451 2 O dxy 14 0.634599 1 O s
# 25 -0.596223 1 O dxy 42 0.596202 2 O pz
# 43 -0.598567 2 O s 61 -0.589550 3 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.131520D+00
# MO Center= 2.6D-01, -2.1D-01, -2.3D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.336234 2 O s 60 -5.518390 3 H s
# 41 3.430363 2 O py 43 -2.151594 2 O s
# 61 1.457302 3 H s 42 -1.383728 2 O pz
# 68 -1.370709 3 H pz 10 -1.360610 1 O s
# 66 1.316570 3 H px 67 1.183916 3 H py
#
# Vector 40 Occ=0.000000D+00 E= 2.139631D+00
# MO Center= -7.0D-02, -8.4D-03, 6.8D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.825615 1 O dxx 53 0.784897 2 O dxx
# 57 -0.770901 2 O dyz 29 -0.763865 1 O dzz
# 28 -0.741086 1 O dyz 58 -0.720031 2 O dzz
# 54 -0.599861 2 O dxy 25 -0.563509 1 O dxy
# 42 -0.546615 2 O pz 13 0.522044 1 O pz
#
# Vector 41 Occ=0.000000D+00 E= 2.230765D+00
# MO Center= 1.7D-01, -9.3D-02, -1.5D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.079455 2 O s 60 -4.653409 3 H s
# 41 1.798949 2 O py 43 -1.735571 2 O s
# 67 1.638339 3 H py 55 -1.602096 2 O dxz
# 57 -1.258284 2 O dyz 54 1.241101 2 O dxy
# 68 -1.022829 3 H pz 42 -1.011774 2 O pz
#
# Vector 42 Occ=0.000000D+00 E= 2.455359D+00
# MO Center= -2.2D-02, 1.9D-01, 3.9D-03, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.058006 2 O s 10 5.650971 1 O s
# 14 -3.897583 1 O s 43 3.818214 2 O s
# 11 2.065529 1 O px 13 -1.838144 1 O pz
# 40 1.783811 2 O px 26 -1.728039 1 O dxz
# 42 -1.568725 2 O pz 12 -1.535214 1 O py
#
# Vector 43 Occ=0.000000D+00 E= 2.618484D+00
# MO Center= 5.1D-01, -4.7D-02, -4.8D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.524605 1 O s 54 1.489224 2 O dxy
# 40 1.464750 2 O px 57 -1.407785 2 O dyz
# 42 -1.318762 2 O pz 60 1.111177 3 H s
# 59 -1.103044 3 H s 11 1.085205 1 O px
# 61 -1.009052 3 H s 13 -0.959599 1 O pz
#
# Vector 44 Occ=0.000000D+00 E= 2.895883D+00
# MO Center= -3.5D-01, 2.3D-01, 3.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.183407 1 O s 14 -2.967096 1 O s
# 39 2.343911 2 O s 24 -2.095661 1 O dxx
# 29 -2.102530 1 O dzz 27 -2.083147 1 O dyy
# 43 0.918115 2 O s 60 -0.848741 3 H s
# 56 -0.807274 2 O dyy 58 -0.806658 2 O dzz
#
# Vector 45 Occ=0.000000D+00 E= 3.041259D+00
# MO Center= 2.8D-01, -2.4D-01, -2.4D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.018144 2 O s 43 -6.105752 2 O s
# 10 -4.691927 1 O s 14 4.647379 1 O s
# 58 -2.215580 2 O dzz 53 -2.200836 2 O dxx
# 56 -2.210646 2 O dyy 61 1.361504 3 H s
# 27 1.174571 1 O dyy 60 -1.138806 3 H s
#
# Vector 46 Occ=0.000000D+00 E= 3.671728D+00
# MO Center= 8.2D-01, 3.1D-01, -8.2D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.889795 3 H pz 63 0.852724 3 H px
# 68 -0.498093 3 H pz 66 -0.477342 3 H px
# 46 0.143513 2 O pz 54 -0.143798 2 O dxy
# 44 0.137534 2 O px 57 -0.129527 2 O dyz
# 38 0.119867 2 O pz 36 0.114873 2 O px
#
# Vector 47 Occ=0.000000D+00 E= 3.830316D+00
# MO Center= 7.7D-01, 2.9D-01, -7.7D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 1.002859 3 H py 67 -0.596233 3 H py
# 63 -0.589648 3 H px 39 -0.525910 2 O s
# 65 0.472759 3 H pz 43 0.465546 2 O s
# 14 -0.364929 1 O s 55 -0.354493 2 O dxz
# 66 0.352909 3 H px 12 0.322037 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.018958D+00
# MO Center= 6.9D-01, 1.1D-01, -6.7D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 -1.318056 3 H s 39 1.275569 2 O s
# 14 1.088389 1 O s 10 -0.766345 1 O s
# 57 0.762621 2 O dyz 60 0.743449 3 H s
# 64 -0.738025 3 H py 65 0.720267 3 H pz
# 54 -0.704040 2 O dxy 63 -0.680684 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.697390D+00
# MO Center= -3.7D-02, -3.8D-02, 3.9D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.728112 2 O py 7 0.718524 1 O px
# 41 -0.685301 2 O py 36 -0.652750 2 O px
# 9 -0.641808 1 O pz 33 -0.610195 2 O py
# 3 -0.579217 1 O px 38 0.558525 2 O pz
# 5 0.516915 1 O pz 8 -0.508158 1 O py
#
# Vector 50 Occ=0.000000D+00 E= 4.757170D+00
# MO Center= -6.7D-02, -6.4D-03, 6.5D-02, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.788150 1 O pz 7 0.755314 1 O px
# 38 0.752881 2 O pz 36 0.721514 2 O px
# 5 -0.657042 1 O pz 3 -0.629668 1 O px
# 34 -0.627563 2 O pz 32 -0.601417 2 O px
# 13 -0.406169 1 O pz 42 -0.399811 2 O pz
#
# Vector 51 Occ=0.000000D+00 E= 4.905341D+00
# MO Center= -4.5D-01, 3.0D-01, 4.1D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.348288 1 O py 4 -1.111036 1 O py
# 12 -0.798344 1 O py 9 -0.557129 1 O pz
# 5 0.455913 1 O pz 7 0.451831 1 O px
# 3 -0.369006 1 O px 39 -0.349681 2 O s
# 16 0.343232 1 O py 13 0.302716 1 O pz
#
# Vector 52 Occ=0.000000D+00 E= 4.936375D+00
# MO Center= -3.6D-02, -3.2D-02, 3.7D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 -0.807710 2 O pz 9 0.780190 1 O pz
# 36 -0.774059 2 O px 7 0.747686 1 O px
# 34 0.659550 2 O pz 5 -0.638344 1 O pz
# 32 0.632072 2 O px 3 -0.611749 1 O px
# 42 0.546690 2 O pz 40 0.523914 2 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.638254D+00
# MO Center= 4.0D-01, -1.2D-01, -3.7D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.593982 2 O py 60 -1.475931 3 H s
# 33 -1.041367 2 O py 55 -0.796556 2 O dxz
# 56 0.669705 2 O dyy 57 -0.656537 2 O dyz
# 38 -0.594674 2 O pz 54 0.558066 2 O dxy
# 64 0.531098 3 H py 65 -0.482521 3 H pz
#
# Vector 54 Occ=0.000000D+00 E= 6.233700D+00
# MO Center= 3.5D-03, -3.0D-02, -5.8D-04, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.194572 2 O px 38 -1.111090 2 O pz
# 54 1.071933 2 O dxy 57 -1.018649 2 O dyz
# 7 0.969893 1 O px 26 -0.892711 1 O dxz
# 9 -0.856675 1 O pz 8 -0.790894 1 O py
# 25 -0.779101 1 O dxy 32 -0.714276 2 O px
#
# Vector 55 Occ=0.000000D+00 E= 6.598363D+00
# MO Center= -3.3D-01, 2.0D-01, 2.9D-01, r^2= 5.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 1.042124 1 O dxy 22 0.990973 1 O dyz
# 23 -0.551587 1 O dzz 48 0.523186 2 O dxy
# 51 0.512327 2 O dyz 25 -0.471885 1 O dxy
# 18 0.455684 1 O dxx 28 -0.449312 1 O dyz
# 29 0.246718 1 O dzz 54 -0.238156 2 O dxy
#
# Vector 56 Occ=0.000000D+00 E= 6.654721D+00
# MO Center= -4.7D-01, 3.1D-01, 4.2D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.221944 1 O dxz 21 -0.775986 1 O dyy
# 22 0.627975 1 O dyz 26 -0.619803 1 O dxz
# 23 0.395614 1 O dzz 18 0.387497 1 O dxx
# 27 0.353844 1 O dyy 60 -0.330582 3 H s
# 19 -0.312139 1 O dxy 39 0.301599 2 O s
#
# Vector 57 Occ=0.000000D+00 E= 6.719903D+00
# MO Center= 4.3D-02, -9.6D-02, -3.3D-02, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.925215 2 O dyz 48 0.801836 2 O dxy
# 22 -0.709959 1 O dyz 19 -0.609378 1 O dxy
# 47 -0.499409 2 O dxx 57 -0.461280 2 O dyz
# 52 0.417775 2 O dzz 18 0.415143 1 O dxx
# 54 -0.405454 2 O dxy 23 -0.352774 1 O dzz
#
# Vector 58 Occ=0.000000D+00 E= 6.771041D+00
# MO Center= 2.5D-01, -2.7D-01, -2.2D-01, r^2= 5.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.868518 2 O dzz 47 0.818381 2 O dxx
# 48 0.600542 2 O dxy 58 0.551038 2 O dzz
# 22 -0.521875 1 O dyz 53 -0.522988 2 O dxx
# 19 -0.507434 1 O dxy 51 0.464662 2 O dyz
# 28 0.372416 1 O dyz 25 0.348324 1 O dxy
#
# Vector 59 Occ=0.000000D+00 E= 6.798808D+00
# MO Center= -1.8D-01, 8.3D-02, 1.7D-01, r^2= 7.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 -0.826811 2 O dyz 18 0.773641 1 O dxx
# 48 -0.759553 2 O dxy 23 -0.736398 1 O dzz
# 57 0.606383 2 O dyz 24 -0.538893 1 O dxx
# 54 0.541292 2 O dxy 29 0.511204 1 O dzz
# 22 -0.472349 1 O dyz 28 0.347825 1 O dyz
#
# Vector 60 Occ=0.000000D+00 E= 6.837450D+00
# MO Center= -3.1D-01, 2.0D-01, 2.8D-01, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.979204 1 O dxz 21 0.710004 1 O dyy
# 19 -0.660006 1 O dxy 26 -0.554628 1 O dxz
# 22 0.524961 1 O dyz 50 -0.476831 2 O dyy
# 27 -0.432222 1 O dyy 23 -0.367484 1 O dzz
# 18 -0.353302 1 O dxx 25 0.352364 1 O dxy
#
# Vector 61 Occ=0.000000D+00 E= 6.928065D+00
# MO Center= 1.0D-01, -1.3D-01, -8.6D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.658727 1 O s 39 -1.492316 2 O s
# 14 -0.996869 1 O s 49 -0.969358 2 O dxz
# 43 0.927064 2 O s 55 0.902693 2 O dxz
# 25 -0.821857 1 O dxy 19 0.798282 1 O dxy
# 56 0.779345 2 O dyy 50 -0.755211 2 O dyy
#
# Vector 62 Occ=0.000000D+00 E= 6.956731D+00
# MO Center= 2.3D-01, -2.5D-01, -2.0D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.450801 2 O s 10 -2.567333 1 O s
# 43 -1.576743 2 O s 14 1.498881 1 O s
# 41 1.308330 2 O py 49 1.142851 2 O dxz
# 55 -1.055897 2 O dxz 11 -0.892299 1 O px
# 54 -0.869134 2 O dxy 60 -0.862171 3 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.069102D+00
# MO Center= 2.4D-02, -7.7D-02, -1.6D-02, r^2= 8.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.350575 2 O dxz 60 -1.099587 3 H s
# 19 0.812151 1 O dxy 39 0.815142 2 O s
# 10 0.799437 1 O s 55 -0.789159 2 O dxz
# 22 -0.734960 1 O dyz 20 0.701132 1 O dxz
# 26 -0.656496 1 O dxz 25 -0.600179 1 O dxy
#
# Vector 64 Occ=0.000000D+00 E= 7.386081D+00
# MO Center= 1.3D-01, -1.7D-01, -1.1D-01, r^2= 7.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.274206 2 O s 60 -1.781336 3 H s
# 51 1.213491 2 O dyz 48 -1.171601 2 O dxy
# 57 -1.152512 2 O dyz 54 1.093530 2 O dxy
# 41 0.949254 2 O py 20 -0.830003 1 O dxz
# 43 -0.803402 2 O s 42 -0.683212 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.718771D+01
# MO Center= -1.5D-01, 5.9D-02, 1.4D-01, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.345227 1 O s 35 5.016505 2 O s
# 10 3.462470 1 O s 39 2.720757 2 O s
# 18 -2.561121 1 O dxx 21 -2.561504 1 O dyy
# 23 -2.558461 1 O dzz 47 -2.017934 2 O dxx
# 50 -2.026046 2 O dyy 52 -2.015787 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.749337D+01
# MO Center= 4.4D-02, -1.0D-01, -3.3D-02, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.159697 2 O s 6 -4.846043 1 O s
# 39 4.713694 2 O s 10 -3.897442 1 O s
# 43 -3.213593 2 O s 14 2.798316 1 O s
# 47 -2.605384 2 O dxx 50 -2.606129 2 O dyy
# 52 -2.605417 2 O dzz 18 2.057286 1 O dxx
#
# Vector 67 Occ=0.000000D+00 E= 6.494285D+01
# MO Center= -1.8D-01, 8.6D-02, 1.7D-01, r^2= 8.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.312783 1 O s 2 -3.366501 1 O s
# 10 3.296708 1 O s 35 3.152968 2 O s
# 31 -2.446506 2 O s 39 2.334089 2 O s
# 1 2.164282 1 O s 18 -1.737561 1 O dxx
# 21 -1.741998 1 O dyy 23 -1.738248 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.647358D+01
# MO Center= 7.8D-02, -1.3D-01, -6.2D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.725552 2 O s 35 4.332815 2 O s
# 10 -3.690934 1 O s 31 -3.480102 2 O s
# 43 -3.466096 2 O s 6 -3.122642 1 O s
# 14 2.966262 1 O s 2 2.528218 1 O s
# 30 2.188325 2 O s 47 -1.874359 2 O dxx
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.926043D+01
# MO Center= 3.7D-01, -3.5D-01, -3.2D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552740 2 O s 31 0.463833 2 O s
# 39 0.027620 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.920327D+01
# MO Center= -4.8D-01, 3.1D-01, 4.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552834 1 O s 2 0.464155 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.193433D+00
# MO Center= 8.8D-02, -4.1D-02, -8.1D-02, r^2= 5.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.451701 2 O s 6 0.321092 1 O s
# 39 0.220242 2 O s 10 0.149767 1 O s
# 31 -0.147987 2 O s 2 -0.106770 1 O s
# 30 -0.096091 2 O s 37 0.084680 2 O py
# 1 -0.069603 1 O s 7 0.068032 1 O px
#
# Vector 4 Occ=1.000000D+00 E=-8.394071D-01
# MO Center= 7.6D-02, 3.4D-02, -7.6D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.453789 1 O s 35 -0.337303 2 O s
# 10 0.328773 1 O s 39 -0.255535 2 O s
# 2 -0.146973 1 O s 36 -0.120548 2 O px
# 38 0.116925 2 O pz 31 0.108324 2 O s
# 59 -0.106208 3 H s 60 -0.097384 3 H s
#
# Vector 5 Occ=1.000000D+00 E=-5.640304D-01
# MO Center= 7.7D-02, 2.0D-02, -7.6D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.227297 1 O s 6 0.192246 1 O s
# 8 0.188633 1 O py 60 0.188751 3 H s
# 38 -0.184605 2 O pz 39 -0.185180 2 O s
# 37 0.179852 2 O py 36 0.175354 2 O px
# 35 -0.168528 2 O s 59 0.129956 3 H s
#
# Vector 6 Occ=1.000000D+00 E=-4.827810D-01
# MO Center= -2.6D-02, -1.6D-01, 4.0D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.299186 2 O py 41 0.222786 2 O py
# 33 0.203448 2 O py 7 0.197818 1 O px
# 10 -0.196243 1 O s 9 -0.187934 1 O pz
# 39 -0.167372 2 O s 6 -0.146876 1 O s
# 11 0.136660 1 O px 3 0.134239 1 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.335509D-01
# MO Center= 1.4D-01, -1.5D-01, -1.2D-01, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.265844 2 O pz 36 0.254768 2 O px
# 42 0.227978 2 O pz 40 0.218479 2 O px
# 34 0.180419 2 O pz 32 0.172902 2 O px
# 9 0.152664 1 O pz 7 0.146303 1 O px
# 13 0.127195 1 O pz 11 0.121896 1 O px
#
# Vector 8 Occ=1.000000D+00 E=-2.905186D-01
# MO Center= -2.9D-01, 1.9D-01, 2.6D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.377153 1 O py 12 0.349918 1 O py
# 4 0.261044 1 O py 37 -0.172681 2 O py
# 60 -0.152520 3 H s 39 0.149526 2 O s
# 9 -0.148122 1 O pz 13 -0.146691 1 O pz
# 41 -0.144694 2 O py 33 -0.120531 2 O py
#
# Vector 9 Occ=0.000000D+00 E=-1.328416D-01
# MO Center= -2.3D-01, 1.3D-01, 2.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 0.289379 1 O pz 11 0.277322 1 O px
# 9 0.273937 1 O pz 7 0.262524 1 O px
# 42 -0.198383 2 O pz 38 -0.192913 2 O pz
# 40 -0.190118 2 O px 5 0.188463 1 O pz
# 36 -0.184876 2 O px 3 0.180611 1 O px
#
# Vector 10 Occ=0.000000D+00 E=-2.598060D-02
# MO Center= 1.1D+00, 6.0D-01, -1.1D+00, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.066446 3 H s 43 -0.742127 2 O s
# 61 0.666146 3 H s 35 -0.185094 2 O s
# 39 -0.176404 2 O s 45 -0.159221 2 O py
# 14 -0.127565 1 O s 41 -0.122556 2 O py
# 60 0.122716 3 H s 46 0.111713 2 O pz
#
# Vector 11 Occ=0.000000D+00 E= 6.466399D-02
# MO Center= -2.5D-01, 4.2D-01, 2.0D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -3.111391 2 O s 14 2.883146 1 O s
# 44 1.150623 2 O px 46 -1.020815 2 O pz
# 15 0.987883 1 O px 45 -0.889323 2 O py
# 16 -0.874986 1 O py 17 -0.866175 1 O pz
# 62 -0.561475 3 H s 10 0.552485 1 O s
#
# Vector 12 Occ=0.000000D+00 E= 1.028173D-01
# MO Center= 9.0D-01, -1.4D-01, -8.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.670518 3 H s 62 -1.206685 3 H s
# 43 -1.183078 2 O s 44 -0.511571 2 O px
# 46 0.506729 2 O pz 41 -0.377136 2 O py
# 39 -0.334230 2 O s 16 0.313296 1 O py
# 60 0.227813 3 H s 42 0.200480 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.369766D-01
# MO Center= 2.4D-01, -2.3D-01, -2.1D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.728813 2 O pz 44 0.698450 2 O px
# 42 -0.287526 2 O pz 40 -0.275547 2 O px
# 17 0.234406 1 O pz 15 0.224641 1 O px
# 13 -0.188834 1 O pz 11 -0.180967 1 O px
# 38 -0.078716 2 O pz 36 -0.075436 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.398911D-01
# MO Center= 1.9D-01, -4.3D-01, -1.5D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.813987 1 O s 61 1.411797 3 H s
# 62 -1.258401 3 H s 39 -1.068288 2 O s
# 45 -1.029643 2 O py 10 -0.997105 1 O s
# 43 -0.243923 2 O s 16 -0.188108 1 O py
# 41 0.161420 2 O py 46 0.148495 2 O pz
#
# Vector 15 Occ=0.000000D+00 E= 1.804151D-01
# MO Center= 1.1D-01, 4.4D-01, -1.4D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.929192 2 O s 61 -1.553613 3 H s
# 14 -0.990678 1 O s 45 0.934089 2 O py
# 39 -0.848806 2 O s 16 0.797176 1 O py
# 44 -0.607363 2 O px 12 -0.502628 1 O py
# 46 0.496068 2 O pz 40 0.460353 2 O px
#
# Vector 16 Occ=0.000000D+00 E= 1.896923D-01
# MO Center= -5.5D-01, 6.5D-02, 5.2D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.177414 2 O s 15 -1.314112 1 O px
# 17 1.208345 1 O pz 61 -1.030769 3 H s
# 14 -1.009351 1 O s 45 0.999360 2 O py
# 46 -0.821817 2 O pz 44 0.761544 2 O px
# 62 -0.686812 3 H s 39 -0.652821 2 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.048940D-01
# MO Center= -1.2D-01, -2.6D-01, 1.4D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.155323 1 O s 43 -2.257349 2 O s
# 45 -1.853529 2 O py 17 -1.131322 1 O pz
# 15 1.096382 1 O px 16 0.875706 1 O py
# 44 0.840428 2 O px 62 -0.662688 3 H s
# 46 -0.634779 2 O pz 10 -0.500859 1 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.146820D-01
# MO Center= -3.4D-01, 2.1D-01, 3.0D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.321616 1 O pz 15 1.266555 1 O px
# 46 -1.111553 2 O pz 44 -1.065240 2 O px
# 13 -0.343405 1 O pz 11 -0.329099 1 O px
# 42 0.231054 2 O pz 40 0.221426 2 O px
# 16 0.121666 1 O py 45 -0.102325 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.212398D-01
# MO Center= 3.3D-01, -6.4D-02, -3.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.005506 2 O s 61 -4.975309 3 H s
# 45 3.190107 2 O py 14 -1.400439 1 O s
# 39 -1.256622 2 O s 46 -1.257367 2 O pz
# 44 1.005585 2 O px 10 -0.864603 1 O s
# 16 -0.826542 1 O py 62 -0.569649 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.169130D-01
# MO Center= -2.0D-01, -2.2D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.881145 2 O s 14 18.255929 1 O s
# 15 4.198838 1 O px 44 4.053446 2 O px
# 17 -3.714778 1 O pz 45 -3.635018 2 O py
# 46 -3.549933 2 O pz 16 -3.357902 1 O py
# 10 -2.457603 1 O s 39 2.170087 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.687585D-01
# MO Center= 9.7D-01, 4.2D-01, -9.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 4.870365 3 H s 14 -1.962431 1 O s
# 60 -1.753260 3 H s 46 1.179162 2 O pz
# 44 -1.162705 2 O px 62 -0.972367 3 H s
# 45 -0.704953 2 O py 16 0.605823 1 O py
# 39 -0.566795 2 O s 15 -0.465295 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.413673D-01
# MO Center= 7.7D-01, 2.2D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.850938 3 H pz 66 0.815486 3 H px
# 42 -0.265389 2 O pz 46 -0.261675 2 O pz
# 40 -0.254332 2 O px 44 -0.250773 2 O px
# 25 0.085341 1 O dxy 28 0.082855 1 O dyz
# 13 0.080828 1 O pz 17 0.081216 1 O pz
#
# Vector 23 Occ=0.000000D+00 E= 6.780415D-01
# MO Center= 6.2D-01, 2.9D-01, -6.2D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.737485 1 O s 43 1.582125 2 O s
# 14 -1.413059 1 O s 39 -1.239838 2 O s
# 41 -0.947817 2 O py 66 -0.783360 3 H px
# 68 0.693120 3 H pz 15 -0.683624 1 O px
# 17 0.661530 1 O pz 60 0.646916 3 H s
#
# Vector 24 Occ=0.000000D+00 E= 8.418073D-01
# MO Center= -6.8D-02, -5.4D-01, 1.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.327472 1 O s 14 -2.705700 1 O s
# 60 2.249095 3 H s 41 -1.793082 2 O py
# 43 1.659216 2 O s 42 1.369581 2 O pz
# 6 -1.263662 1 O s 40 -1.256876 2 O px
# 67 -1.094768 3 H py 45 0.910862 2 O py
#
# Vector 25 Occ=0.000000D+00 E= 8.880791D-01
# MO Center= -3.2D-01, 1.7D-01, 2.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.847390 2 O s 41 2.722240 2 O py
# 60 -2.436755 3 H s 43 -2.168064 2 O s
# 10 1.528562 1 O s 45 -1.314157 2 O py
# 11 -1.246131 1 O px 13 1.129836 1 O pz
# 61 1.085756 3 H s 6 -1.078107 1 O s
#
# Vector 26 Occ=0.000000D+00 E= 9.070998D-01
# MO Center= 6.8D-01, -4.3D-01, -6.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.129852 2 O s 43 -4.817138 2 O s
# 35 -1.731984 2 O s 40 1.664202 2 O px
# 42 -1.599789 2 O pz 60 -1.530950 3 H s
# 10 1.405881 1 O s 14 1.379234 1 O s
# 61 1.378034 3 H s 45 -0.918787 2 O py
#
# Vector 27 Occ=0.000000D+00 E= 9.729701D-01
# MO Center= 1.9D-01, -2.7D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 1.060991 2 O pz 40 1.016788 2 O px
# 38 -0.529984 2 O pz 36 -0.507904 2 O px
# 46 -0.503676 2 O pz 44 -0.482692 2 O px
# 13 0.391032 1 O pz 11 0.374741 1 O px
# 9 -0.308862 1 O pz 7 -0.295994 1 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.018557D+00
# MO Center= -1.8D-01, 3.6D-02, 1.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -1.233452 2 O s 41 1.195818 2 O py
# 61 1.201234 3 H s 45 -1.135804 2 O py
# 11 0.796203 1 O px 39 0.750787 2 O s
# 14 0.720107 1 O s 12 -0.702281 1 O py
# 13 -0.698380 1 O pz 60 -0.640078 3 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.036013D+00
# MO Center= -3.6D-01, 5.8D-01, 2.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.694972 1 O s 43 -3.262283 2 O s
# 10 -2.723024 1 O s 39 2.555070 2 O s
# 12 -1.109032 1 O py 13 1.079213 1 O pz
# 15 1.056959 1 O px 17 -1.035067 1 O pz
# 11 -1.019595 1 O px 45 -0.997191 2 O py
#
# Vector 30 Occ=0.000000D+00 E= 1.061404D+00
# MO Center= -3.1D-01, 1.8D-01, 2.8D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.214796 1 O pz 11 1.164186 1 O px
# 42 -0.843314 2 O pz 40 -0.808179 2 O px
# 17 -0.787468 1 O pz 15 -0.754661 1 O px
# 46 0.608322 2 O pz 44 0.582977 2 O px
# 9 -0.533983 1 O pz 7 -0.511736 1 O px
#
# Vector 31 Occ=0.000000D+00 E= 1.087274D+00
# MO Center= -2.1D-01, -3.0D-01, 2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -11.127890 2 O s 14 10.596240 1 O s
# 39 8.219691 2 O s 10 -8.169537 1 O s
# 44 2.301819 2 O px 15 2.239088 1 O px
# 6 2.065955 1 O s 16 -2.059044 1 O py
# 35 -2.051263 2 O s 46 -2.024020 2 O pz
#
# Vector 32 Occ=0.000000D+00 E= 1.226925D+00
# MO Center= 6.2D-01, 2.7D-01, -6.2D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.248944 3 H s 67 -1.376636 3 H py
# 10 -1.340432 1 O s 43 -1.258198 2 O s
# 68 1.003311 3 H pz 66 -0.914687 3 H px
# 60 0.845342 3 H s 39 -0.724820 2 O s
# 45 -0.713174 2 O py 37 -0.556657 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.280004D+00
# MO Center= -5.2D-02, -3.0D-02, 5.2D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.557180 2 O dyz 24 0.481186 1 O dxx
# 29 -0.460336 1 O dzz 54 0.458264 2 O dxy
# 53 -0.433784 2 O dxx 58 0.385760 2 O dzz
# 28 -0.268857 1 O dyz 13 -0.179429 1 O pz
# 11 -0.171953 1 O px 25 -0.170820 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.434757D+00
# MO Center= -2.6D-01, 2.2D-01, 2.3D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 0.981089 1 O dxy 28 0.964619 1 O dyz
# 54 0.377053 2 O dxy 68 -0.361261 3 H pz
# 29 -0.355308 1 O dzz 66 -0.346210 3 H px
# 57 0.338559 2 O dyz 58 -0.303009 2 O dzz
# 42 0.276151 2 O pz 53 0.269273 2 O dxx
#
# Vector 35 Occ=0.000000D+00 E= 1.480180D+00
# MO Center= 4.8D-02, 2.5D-02, -4.9D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.295997 3 H s 39 -1.046047 2 O s
# 67 -0.908491 3 H py 40 -0.852945 2 O px
# 42 0.852534 2 O pz 27 -0.601466 1 O dyy
# 56 0.569470 2 O dyy 10 -0.501812 1 O s
# 55 0.385686 2 O dxz 41 -0.381542 2 O py
#
# Vector 36 Occ=0.000000D+00 E= 1.571040D+00
# MO Center= -1.7D-01, 3.4D-01, 1.3D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.933577 2 O s 61 -1.615121 3 H s
# 26 -1.047664 1 O dxz 28 -0.729906 1 O dyz
# 41 0.688387 2 O py 10 -0.660816 1 O s
# 66 0.638991 3 H px 68 -0.640023 3 H pz
# 14 0.628505 1 O s 25 0.520042 1 O dxy
#
# Vector 37 Occ=0.000000D+00 E= 1.766006D+00
# MO Center= 2.7D-01, -1.4D-01, -2.5D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.097927 2 O dxy 57 1.041736 2 O dyz
# 58 -0.593033 2 O dzz 68 -0.529338 3 H pz
# 66 -0.507285 3 H px 25 -0.492011 1 O dxy
# 53 0.492106 2 O dxx 28 -0.468717 1 O dyz
# 42 0.313537 2 O pz 40 0.300475 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.965920D+00
# MO Center= 8.0D-02, -4.8D-02, -7.2D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.690748 2 O s 55 -1.147960 2 O dxz
# 60 0.870332 3 H s 35 -0.831304 2 O s
# 40 -0.731988 2 O px 54 -0.692271 2 O dxy
# 61 -0.686780 3 H s 42 0.670795 2 O pz
# 14 0.595831 1 O s 25 -0.574010 1 O dxy
#
# Vector 39 Occ=0.000000D+00 E= 2.139711D+00
# MO Center= 2.5D-01, -2.0D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.223960 2 O s 60 -5.385438 3 H s
# 41 3.383068 2 O py 43 -2.082338 2 O s
# 61 1.417635 3 H s 42 -1.350979 2 O pz
# 68 -1.344553 3 H pz 66 1.293441 3 H px
# 10 -1.269542 1 O s 67 1.140560 3 H py
#
# Vector 40 Occ=0.000000D+00 E= 2.171323D+00
# MO Center= -8.0D-02, -1.1D-04, 7.7D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.833545 1 O dxx 53 0.780178 2 O dxx
# 29 -0.771166 1 O dzz 57 -0.765600 2 O dyz
# 28 -0.748583 1 O dyz 58 -0.715764 2 O dzz
# 54 -0.595611 2 O dxy 25 -0.569288 1 O dxy
# 42 -0.543091 2 O pz 13 0.518278 1 O pz
#
# Vector 41 Occ=0.000000D+00 E= 2.235731D+00
# MO Center= 1.7D-01, -9.8D-02, -1.6D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.168065 2 O s 60 -4.760543 3 H s
# 41 1.856156 2 O py 43 -1.738013 2 O s
# 67 1.658348 3 H py 55 -1.620373 2 O dxz
# 57 -1.275195 2 O dyz 54 1.249204 2 O dxy
# 42 -1.046418 2 O pz 68 -1.050326 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.469414D+00
# MO Center= -3.0D-02, 1.9D-01, 1.1D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.048641 2 O s 10 5.601817 1 O s
# 14 -3.856234 1 O s 43 3.796527 2 O s
# 11 2.052114 1 O px 13 -1.826478 1 O pz
# 26 -1.747566 1 O dxz 40 1.742653 2 O px
# 41 -1.543249 2 O py 12 -1.522276 1 O py
#
# Vector 43 Occ=0.000000D+00 E= 2.621891D+00
# MO Center= 5.0D-01, -4.6D-02, -4.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.548996 1 O s 54 1.501207 2 O dxy
# 40 1.481227 2 O px 57 -1.416514 2 O dyz
# 42 -1.332014 2 O pz 60 1.126721 3 H s
# 11 1.104697 1 O px 59 -1.101767 3 H s
# 61 -1.016125 3 H s 13 -0.976969 1 O pz
#
# Vector 44 Occ=0.000000D+00 E= 2.920092D+00
# MO Center= -3.1D-01, 2.0D-01, 2.8D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.914412 1 O s 39 2.737826 2 O s
# 14 -2.700850 1 O s 24 -2.025210 1 O dxx
# 29 -2.033370 1 O dzz 27 -2.013444 1 O dyy
# 56 -0.927767 2 O dyy 58 -0.925096 2 O dzz
# 53 -0.898344 2 O dxx 60 -0.874042 3 H s
#
# Vector 45 Occ=0.000000D+00 E= 3.053918D+00
# MO Center= 2.4D-01, -2.1D-01, -2.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.886292 2 O s 43 -6.133175 2 O s
# 10 -4.988443 1 O s 14 4.781533 1 O s
# 58 -2.174596 2 O dzz 53 -2.161771 2 O dxx
# 56 -2.168248 2 O dyy 61 1.324292 3 H s
# 27 1.278100 1 O dyy 24 1.235605 1 O dxx
#
# Vector 46 Occ=0.000000D+00 E= 3.672024D+00
# MO Center= 8.2D-01, 3.1D-01, -8.2D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890239 3 H pz 63 0.853150 3 H px
# 68 -0.498284 3 H pz 66 -0.477525 3 H px
# 54 -0.144741 2 O dxy 46 0.142402 2 O pz
# 44 0.136470 2 O px 57 -0.130330 2 O dyz
# 38 0.115029 2 O pz 58 0.114426 2 O dzz
#
# Vector 47 Occ=0.000000D+00 E= 3.828384D+00
# MO Center= 7.7D-01, 2.9D-01, -7.7D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 1.001629 3 H py 67 -0.595698 3 H py
# 63 -0.590827 3 H px 39 -0.525173 2 O s
# 65 0.474003 3 H pz 43 0.462889 2 O s
# 14 -0.359074 1 O s 55 -0.353687 2 O dxz
# 66 0.353537 3 H px 12 0.321722 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.020390D+00
# MO Center= 6.9D-01, 1.1D-01, -6.7D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 -1.318014 3 H s 39 1.281666 2 O s
# 14 1.095469 1 O s 10 -0.779172 1 O s
# 57 0.764022 2 O dyz 60 0.739235 3 H s
# 64 -0.740937 3 H py 65 0.720146 3 H pz
# 54 -0.706021 2 O dxy 63 -0.680278 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.706669D+00
# MO Center= -3.5D-02, -3.9D-02, 3.7D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.732023 2 O py 7 0.713786 1 O px
# 41 -0.680104 2 O py 36 -0.655305 2 O px
# 9 -0.637663 1 O pz 33 -0.612826 2 O py
# 3 -0.577544 1 O px 38 0.560614 2 O pz
# 5 0.515490 1 O pz 32 0.509661 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.816937D+00
# MO Center= 5.3D-02, -1.0D-01, -4.2D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.856537 2 O pz 36 0.820852 2 O px
# 34 -0.715415 2 O pz 32 -0.685609 2 O px
# 9 0.666097 1 O pz 7 0.638346 1 O px
# 5 -0.562908 1 O pz 3 -0.539456 1 O px
# 42 -0.469769 2 O pz 40 -0.450197 2 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.921965D+00
# MO Center= -4.5D-01, 3.0D-01, 4.1D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.347120 1 O py 4 -1.111643 1 O py
# 12 -0.796448 1 O py 9 -0.555950 1 O pz
# 5 0.455502 1 O pz 7 0.450713 1 O px
# 3 -0.368518 1 O px 39 -0.346980 2 O s
# 16 0.342228 1 O py 13 0.301750 1 O pz
#
# Vector 52 Occ=0.000000D+00 E= 5.003179D+00
# MO Center= -1.6D-01, 6.2D-02, 1.4D-01, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.877758 1 O pz 7 0.841188 1 O px
# 5 -0.726450 1 O pz 3 -0.696184 1 O px
# 38 -0.692375 2 O pz 36 -0.663529 2 O px
# 34 0.565865 2 O pz 13 -0.561027 1 O pz
# 32 0.542290 2 O px 11 -0.537653 1 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.646540D+00
# MO Center= 4.0D-01, -1.2D-01, -3.7D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.591685 2 O py 60 -1.472466 3 H s
# 33 -1.039926 2 O py 55 -0.794004 2 O dxz
# 56 0.667861 2 O dyy 57 -0.658038 2 O dyz
# 38 -0.598711 2 O pz 54 0.559998 2 O dxy
# 64 0.531516 3 H py 65 -0.482165 3 H pz
#
# Vector 54 Occ=0.000000D+00 E= 6.247765D+00
# MO Center= 8.1D-04, -2.8D-02, 1.8D-03, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.191214 2 O px 38 -1.107611 2 O pz
# 54 1.070810 2 O dxy 57 -1.016167 2 O dyz
# 7 0.973619 1 O px 26 -0.893087 1 O dxz
# 9 -0.860008 1 O pz 8 -0.793481 1 O py
# 25 -0.779257 1 O dxy 32 -0.711840 2 O px
#
# Vector 55 Occ=0.000000D+00 E= 6.665419D+00
# MO Center= -2.5D-01, 1.3D-01, 2.2D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 0.969890 1 O dxy 22 0.919129 1 O dyz
# 48 0.657892 2 O dxy 51 0.647538 2 O dyz
# 23 -0.529687 1 O dzz 18 0.440584 1 O dxx
# 25 -0.430665 1 O dxy 28 -0.409509 1 O dyz
# 54 -0.316445 2 O dxy 57 -0.309416 2 O dyz
#
# Vector 56 Occ=0.000000D+00 E= 6.738702D+00
# MO Center= -4.6D-01, 3.0D-01, 4.2D-01, r^2= 3.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.029999 1 O dxz 21 -0.830533 1 O dyy
# 22 0.698700 1 O dyz 39 0.567935 2 O s
# 26 -0.451161 1 O dxz 18 0.420684 1 O dxx
# 23 0.413683 1 O dzz 27 0.394500 1 O dyy
# 19 -0.389032 1 O dxy 28 -0.382311 1 O dyz
#
# Vector 57 Occ=0.000000D+00 E= 6.765422D+00
# MO Center= 2.1D-01, -2.2D-01, -1.8D-01, r^2= 5.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.952819 2 O dyz 48 0.798076 2 O dxy
# 47 -0.663918 2 O dxx 52 0.581127 2 O dzz
# 22 -0.568065 1 O dyz 19 -0.508073 1 O dxy
# 57 -0.510269 2 O dyz 54 -0.429131 2 O dxy
# 53 0.346186 2 O dxx 58 -0.301768 2 O dzz
#
# Vector 58 Occ=0.000000D+00 E= 6.813031D+00
# MO Center= 1.7D-01, -2.0D-01, -1.5D-01, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.762521 2 O dzz 48 0.728041 2 O dxy
# 47 0.699034 2 O dxx 22 -0.649514 1 O dyz
# 19 -0.643552 1 O dxy 51 0.619424 2 O dyz
# 58 0.485488 2 O dzz 53 -0.448953 2 O dxx
# 54 -0.423458 2 O dxy 28 0.409773 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.851825D+00
# MO Center= -3.2D-01, 2.0D-01, 2.9D-01, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.049177 1 O dxz 19 -0.712984 1 O dxy
# 21 0.645434 1 O dyy 22 0.599684 1 O dyz
# 26 -0.583033 1 O dxz 50 -0.462320 2 O dyy
# 27 -0.404038 1 O dyy 25 0.381874 1 O dxy
# 23 -0.338932 1 O dzz 18 -0.321744 1 O dxx
#
# Vector 60 Occ=0.000000D+00 E= 6.867793D+00
# MO Center= -3.5D-01, 2.1D-01, 3.1D-01, r^2= 5.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 18 0.853536 1 O dxx 23 -0.802670 1 O dzz
# 22 -0.626421 1 O dyz 24 -0.562076 1 O dxx
# 51 -0.554366 2 O dyz 29 0.527916 1 O dzz
# 48 -0.504569 2 O dxy 57 0.461708 2 O dyz
# 19 -0.447516 1 O dxy 28 0.419671 1 O dyz
#
# Vector 61 Occ=0.000000D+00 E= 6.939133D+00
# MO Center= 1.4D-01, -1.6D-01, -1.2D-01, r^2= 7.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.249215 1 O s 39 -0.987772 2 O s
# 49 -0.870197 2 O dxz 50 -0.835610 2 O dyy
# 56 0.801428 2 O dyy 55 0.785695 2 O dxz
# 14 -0.768172 1 O s 25 -0.709274 1 O dxy
# 43 0.695361 2 O s 19 0.683442 1 O dxy
#
# Vector 62 Occ=0.000000D+00 E= 6.985748D+00
# MO Center= 1.9D-01, -2.2D-01, -1.6D-01, r^2= 7.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.455278 2 O s 10 -2.821229 1 O s
# 43 -1.699982 2 O s 14 1.647508 1 O s
# 41 1.227279 2 O py 49 1.139932 2 O dxz
# 55 -1.087296 2 O dxz 11 -0.962420 1 O px
# 54 -0.952816 2 O dxy 26 0.906459 1 O dxz
#
# Vector 63 Occ=0.000000D+00 E= 7.096654D+00
# MO Center= 5.4D-02, -9.7D-02, -4.2D-02, r^2= 8.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.416621 2 O dxz 60 -1.232146 3 H s
# 39 1.153157 2 O s 55 -0.852287 2 O dxz
# 19 0.766050 1 O dxy 20 0.732585 1 O dxz
# 22 -0.671702 1 O dyz 10 0.619643 1 O s
# 26 -0.622717 1 O dxz 42 -0.567012 2 O pz
#
# Vector 64 Occ=0.000000D+00 E= 7.399914D+00
# MO Center= 1.0D-01, -1.5D-01, -8.3D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.348463 2 O s 60 -1.765982 3 H s
# 51 1.187567 2 O dyz 48 -1.141738 2 O dxy
# 57 -1.123954 2 O dyz 54 1.061223 2 O dxy
# 41 0.966412 2 O py 20 -0.900032 1 O dxz
# 43 -0.868358 2 O s 42 -0.648927 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.721359D+01
# MO Center= -1.2D-01, 3.7D-02, 1.1D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.181507 1 O s 35 5.217236 2 O s
# 10 3.331244 1 O s 39 2.875003 2 O s
# 18 -2.491959 1 O dxx 21 -2.491681 1 O dyy
# 23 -2.489311 1 O dzz 47 -2.102956 2 O dxx
# 50 -2.110937 2 O dyy 52 -2.100838 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.751654D+01
# MO Center= 1.6D-02, -8.2D-02, -7.9D-03, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 5.990526 2 O s 6 -5.052656 1 O s
# 39 4.620378 2 O s 10 -4.008778 1 O s
# 43 -3.201006 2 O s 14 2.829185 1 O s
# 47 -2.537352 2 O dxx 50 -2.537597 2 O dyy
# 52 -2.537477 2 O dzz 18 2.140863 1 O dxx
#
# Vector 67 Occ=0.000000D+00 E= 6.495498D+01
# MO Center= -1.8D-01, 8.4D-02, 1.6D-01, r^2= 8.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.304073 1 O s 2 -3.359429 1 O s
# 10 3.286153 1 O s 35 3.165126 2 O s
# 31 -2.456284 2 O s 39 2.347310 2 O s
# 1 2.159751 1 O s 18 -1.733692 1 O dxx
# 21 -1.738173 1 O dyy 23 -1.734382 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.648349D+01
# MO Center= 7.5D-02, -1.3D-01, -6.0D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.718914 2 O s 35 4.324025 2 O s
# 10 -3.700174 1 O s 31 -3.473246 2 O s
# 43 -3.465484 2 O s 6 -3.134966 1 O s
# 14 2.969260 1 O s 2 2.537743 1 O s
# 30 2.183874 2 O s 47 -1.870832 2 O dxx
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 7 6 9 8 10
# overlap 1.000 1.000 0.999 0.998 0.997 0.984 0.998 0.981 1.000 1.000
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 18 17 19 20
# overlap 0.996 0.999 0.997 0.999 0.969 0.978 0.995 0.987 0.993 1.000
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 30 29
# overlap 1.000 1.000 1.000 0.999 0.999 1.000 0.981 0.999 0.980 1.000
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 39 40
# overlap 1.000 0.999 1.000 0.999 0.990 0.989 0.999 0.999 0.999 1.000
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 50
# overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.990
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 51 52 53 54 55 56 57 58 60 59
# overlap 1.000 0.990 1.000 1.000 0.993 0.991 0.965 0.981 0.973 0.996
#
#
# alpha 61 62 63 64 65 66 67 68
# beta 61 62 63 64 65 66 67 68
# overlap 0.987 0.984 0.993 0.999 0.999 0.999 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.04805552 y = -0.01962026 z = 0.04785965
#
# moments of inertia (a.u.)
# ------------------
# 32.024831120579 14.962391955517 20.966798054013
# 14.962391955517 42.200202152438 -13.129342932813
# 20.966798054013 -13.129342932813 36.455843507414
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -8.000000 17.000000
#
# 1 1 0 0 0.599258 0.523481 0.075778 0.000000
# 1 0 1 0 0.298849 0.032616 0.266233 0.000000
# 1 0 0 1 -0.601804 -0.504674 -0.097130 0.000000
#
# 2 2 0 0 -7.685759 -11.036400 -9.617370 12.968011
# 2 1 1 0 0.720057 4.133866 3.536347 -6.950156
# 2 1 0 1 -0.636952 5.775333 5.375623 -11.787908
# 2 0 2 0 -8.743093 -8.101553 -7.431536 6.789996
# 2 0 1 1 -0.647539 -3.640475 -3.042578 6.035514
# 2 0 0 2 -7.611204 -9.812467 -8.539908 10.741171
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 3
# No. of electrons : 17
# Alpha electrons : 9
# Beta electrons : 8
# 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: 68
# number of shells: 28
# 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.
# --- ---------- --------- --------- ---------
# O 0.60 49 10.0 434
# H 0.35 45 9.0 434
# Grid pruning is: on
# Number of quadrature shells: 143
# 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=H1O2 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 O -0.900366 0.588526 0.808675 0.010510 -0.005318 -0.009583
# 2 O 0.700459 -0.670145 -0.609583 -0.015678 -0.007538 0.015719
# 3 H 1.599251 0.652947 -1.592732 0.005168 0.012857 -0.006136
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 1.64 |
# ----------------------------------------
# | WALL | 0.01 | 1.64 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
#@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
#@ ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 0 -150.96505357 0.0D+00 0.01495 0.01229 0.00000 0.00000 13.8
#
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.31321 -0.01495
# 2 Stretch 2 3 0.99353 0.01475
# 3 Bend 1 2 3 104.51603 -0.00346
#
# 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=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 3
# No. of electrons : 17
# Alpha electrons : 9
# Beta electrons : 8
# 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: 68
# number of shells: 28
# 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.
# --- ---------- --------- --------- ---------
# O 0.60 49 10.0 434
# H 0.35 45 9.0 434
# Grid pruning is: on
# Number of quadrature shells: 143
# 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=H1O2 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 13.9
# Time prior to 1st pass: 13.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256826
# Stack Space remaining (MW): 62.26 62258492
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -150.9647963228 -1.83D+02 3.50D-04 1.32D-03 14.9
# 3.62D-04 1.33D-03
# d= 0,ls=0.0,diis 2 -150.9654311395 -6.35D-04 1.55D-04 1.63D-04 15.9
# 1.72D-04 1.37D-04
# d= 0,ls=0.0,diis 3 -150.9652900375 1.41D-04 9.21D-05 5.61D-04 17.0
# 1.19D-04 5.80D-04
# d= 0,ls=0.0,diis 4 -150.9654849984 -1.95D-04 1.20D-05 3.09D-06 18.0
# 1.04D-05 2.10D-06
# d= 0,ls=0.0,diis 5 -150.9654857916 -7.93D-07 5.68D-06 5.38D-07 19.0
# 5.26D-06 3.59D-07
#
#
# Total DFT energy = -150.965485791646
# One electron energy = -270.752691445794
# Coulomb energy = 105.199660933548
# Exchange-Corr. energy = -17.421549015800
# Nuclear repulsion energy = 32.009093736400
#
# Numeric. integr. density = 17.000000537761
#
# Total iterative time = 5.1s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.926613D+01
# MO Center= 3.8D-01, -3.4D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552551 2 O s 31 0.463639 2 O s
# 39 0.028861 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.922905D+01
# MO Center= -4.9D-01, 3.1D-01, 4.4D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552380 1 O s 2 0.463758 1 O s
# 10 0.027834 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.209358D+00
# MO Center= 7.1D-02, -2.2D-02, -6.6D-02, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.448575 2 O s 6 0.349788 1 O s
# 39 0.209058 2 O s 10 0.162021 1 O s
# 31 -0.145966 2 O s 2 -0.114107 1 O s
# 30 -0.094807 2 O s 37 0.079810 2 O py
# 1 -0.074198 1 O s 7 0.065503 1 O px
#
# Vector 4 Occ=1.000000D+00 E=-8.909625D-01
# MO Center= 4.2D-02, 5.6D-02, -4.6D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.472667 1 O s 35 -0.356278 2 O s
# 10 0.327630 1 O s 39 -0.258686 2 O s
# 2 -0.151255 1 O s 31 0.114544 2 O s
# 36 -0.105750 2 O px 38 0.103312 2 O pz
# 59 -0.103011 3 H s 1 -0.097509 1 O s
#
# Vector 5 Occ=1.000000D+00 E=-5.788362D-01
# MO Center= 6.6D-02, 3.1D-02, -6.6D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.216469 1 O s 38 -0.198301 2 O pz
# 36 0.191966 2 O px 8 0.189812 1 O py
# 60 0.188339 3 H s 6 0.186425 1 O s
# 39 -0.166861 2 O s 37 0.155690 2 O py
# 35 -0.147529 2 O s 34 -0.134232 2 O pz
#
# Vector 6 Occ=1.000000D+00 E=-5.071562D-01
# MO Center= -9.1D-03, -3.3D-02, 1.2D-02, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.237500 2 O pz 36 0.227605 2 O px
# 9 0.218872 1 O pz 7 0.209753 1 O px
# 42 0.182919 2 O pz 40 0.175298 2 O px
# 13 0.163261 1 O pz 34 0.161103 2 O pz
# 11 0.156459 1 O px 32 0.154391 2 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.944496D-01
# MO Center= 2.2D-02, -1.8D-01, -4.5D-03, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.312125 2 O py 41 0.229361 2 O py
# 33 0.213338 2 O py 7 0.196102 1 O px
# 9 -0.189003 1 O pz 39 -0.178517 2 O s
# 10 -0.153467 1 O s 11 0.136087 1 O px
# 3 0.132388 1 O px 13 -0.132305 1 O pz
#
# Vector 8 Occ=1.000000D+00 E=-3.203081D-01
# MO Center= -8.5D-02, 2.2D-02, 8.0D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.268812 1 O pz 7 0.257613 1 O px
# 13 0.242838 1 O pz 38 -0.243728 2 O pz
# 11 0.232721 1 O px 36 -0.233573 2 O px
# 42 -0.223709 2 O pz 40 -0.214389 2 O px
# 5 0.185218 1 O pz 3 0.177502 1 O px
#
# Vector 9 Occ=1.000000D+00 E=-3.141178D-01
# MO Center= -3.0D-01, 1.9D-01, 2.7D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.388997 1 O py 12 0.349281 1 O py
# 4 0.268772 1 O py 37 -0.179143 2 O py
# 39 0.149433 2 O s 41 -0.146425 2 O py
# 60 -0.143390 3 H s 9 -0.140499 1 O pz
# 13 -0.134347 1 O pz 33 -0.125209 2 O py
#
# Vector 10 Occ=0.000000D+00 E=-2.566774D-02
# MO Center= 1.1D+00, 5.5D-01, -1.1D+00, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.062283 3 H s 43 -0.810265 2 O s
# 61 0.646325 3 H s 39 -0.202066 2 O s
# 35 -0.200779 2 O s 45 -0.173157 2 O py
# 41 -0.127805 2 O py 60 0.116743 3 H s
# 10 0.110478 1 O s 37 -0.110815 2 O py
#
# Vector 11 Occ=0.000000D+00 E= 4.281453D-02
# MO Center= -2.2D-01, 3.7D-01, 1.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.237556 2 O s 14 2.176740 1 O s
# 44 0.929063 2 O px 46 -0.830435 2 O pz
# 15 0.784136 1 O px 17 -0.690455 1 O pz
# 16 -0.662747 1 O py 45 -0.650905 2 O py
# 62 -0.570151 3 H s 10 0.536070 1 O s
#
# Vector 12 Occ=0.000000D+00 E= 1.069227D-01
# MO Center= 7.9D-01, -2.0D-01, -7.4D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.709283 3 H s 43 -1.406422 2 O s
# 62 -1.092236 3 H s 44 -0.476753 2 O px
# 46 0.470194 2 O pz 41 -0.397530 2 O py
# 39 -0.305230 2 O s 16 0.286099 1 O py
# 60 0.239052 3 H s 42 0.217578 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.299119D-01
# MO Center= 1.7D-01, -1.6D-01, -1.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.666864 2 O pz 44 0.639081 2 O px
# 17 0.298556 1 O pz 15 0.286118 1 O px
# 42 -0.269299 2 O pz 40 -0.258079 2 O px
# 13 -0.175193 1 O pz 11 -0.167894 1 O px
# 38 -0.078621 2 O pz 36 -0.075346 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.398318D-01
# MO Center= 2.2D-01, -2.1D-01, -1.9D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.468983 3 H s 14 1.369927 1 O s
# 62 -1.350701 3 H s 39 -1.221489 2 O s
# 10 -1.006476 1 O s 45 -0.779320 2 O py
# 43 0.306458 2 O s 46 0.291922 2 O pz
# 44 -0.229750 2 O px 11 0.181699 1 O px
#
# Vector 15 Occ=0.000000D+00 E= 1.606812D-01
# MO Center= 3.0D-02, 3.4D-01, -6.0D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.407273 2 O s 14 -2.183588 1 O s
# 61 -1.408667 3 H s 45 1.271282 2 O py
# 16 0.955894 1 O py 44 -0.832648 2 O px
# 46 0.680925 2 O pz 15 -0.639126 1 O px
# 17 0.524500 1 O pz 39 -0.518529 2 O s
#
# Vector 16 Occ=0.000000D+00 E= 1.882477D-01
# MO Center= -5.2D-01, 2.2D-02, 4.9D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.166987 2 O s 15 -1.314118 1 O px
# 17 1.235325 1 O pz 14 -0.860741 1 O s
# 46 -0.841601 2 O pz 44 0.802895 2 O px
# 45 0.783800 2 O py 61 -0.579714 3 H s
# 62 -0.501867 3 H s 10 0.372174 1 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.009599D-01
# MO Center= -9.6D-03, -6.6D-02, 1.5D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.671022 1 O s 45 -1.100334 2 O py
# 44 1.009043 2 O px 17 -0.928545 1 O pz
# 16 0.912080 1 O py 15 0.881298 1 O px
# 62 -0.873108 3 H s 46 -0.865709 2 O pz
# 61 -0.813811 3 H s 10 -0.599673 1 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.012239D-01
# MO Center= -2.8D-01, 1.6D-01, 2.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.281474 1 O pz 15 1.228084 1 O px
# 46 -1.125203 2 O pz 44 -1.078325 2 O px
# 13 -0.276510 1 O pz 11 -0.264989 1 O px
# 42 0.217603 2 O pz 40 0.208538 2 O px
# 16 0.117971 1 O py 45 -0.103584 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.195201D-01
# MO Center= 3.1D-01, -1.5D-01, -2.8D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.621744 2 O s 61 -5.411964 3 H s
# 45 3.555771 2 O py 14 -1.699643 1 O s
# 39 -1.356932 2 O s 46 -1.285263 2 O pz
# 44 0.999565 2 O px 16 -0.945036 1 O py
# 10 -0.715843 1 O s 62 -0.529951 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.135617D-01
# MO Center= -2.1D-01, -2.2D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.145034 2 O s 14 17.413503 1 O s
# 15 4.128932 1 O px 44 3.938921 2 O px
# 17 -3.668705 1 O pz 45 -3.441115 2 O py
# 46 -3.458029 2 O pz 16 -3.130655 1 O py
# 10 -2.375333 1 O s 39 2.120078 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.792567D-01
# MO Center= 9.7D-01, 4.1D-01, -9.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 5.052875 3 H s 60 -1.760733 3 H s
# 14 -1.730874 1 O s 46 1.187812 2 O pz
# 44 -1.162134 2 O px 62 -0.924879 3 H s
# 45 -0.804863 2 O py 39 -0.593056 2 O s
# 16 0.562651 1 O py 43 -0.473646 2 O s
#
# Vector 22 Occ=0.000000D+00 E= 6.451235D-01
# MO Center= 7.7D-01, 2.1D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.859063 3 H pz 66 0.823273 3 H px
# 46 -0.271312 2 O pz 42 -0.269701 2 O pz
# 44 -0.260009 2 O px 40 -0.258464 2 O px
# 17 0.095688 1 O pz 15 0.091701 1 O px
# 25 0.088040 1 O dxy 28 0.086787 1 O dyz
#
# Vector 23 Occ=0.000000D+00 E= 6.815915D-01
# MO Center= 6.4D-01, 2.7D-01, -6.4D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.733818 1 O s 39 -1.141280 2 O s
# 43 1.095911 2 O s 41 -0.953309 2 O py
# 14 -0.901792 1 O s 66 -0.786288 3 H px
# 60 0.715256 3 H s 68 0.693277 3 H pz
# 61 -0.666013 3 H s 67 0.654493 3 H py
#
# Vector 24 Occ=0.000000D+00 E= 8.361133D-01
# MO Center= -9.8D-02, -5.2D-01, 1.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.363495 1 O s 14 -2.982457 1 O s
# 60 2.503574 3 H s 43 2.230816 2 O s
# 41 -1.849043 2 O py 42 1.472742 2 O pz
# 40 -1.359145 2 O px 39 -1.305025 2 O s
# 6 -1.281976 1 O s 67 -1.096585 3 H py
#
# Vector 25 Occ=0.000000D+00 E= 8.806899D-01
# MO Center= -2.6D-01, 2.0D-01, 2.3D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.358394 2 O s 60 -2.731704 3 H s
# 43 -2.664855 2 O s 41 2.563714 2 O py
# 10 2.064888 1 O s 45 -1.348889 2 O py
# 61 1.336475 3 H s 35 -1.242702 2 O s
# 6 -1.162936 1 O s 11 -1.051142 1 O px
#
# Vector 26 Occ=0.000000D+00 E= 9.014609D-01
# MO Center= 5.7D-01, -4.2D-01, -5.1D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.284225 2 O s 39 4.088129 2 O s
# 35 -1.563754 2 O s 40 1.525642 2 O px
# 42 -1.416904 2 O pz 14 1.299014 1 O s
# 61 1.207396 3 H s 10 1.165552 1 O s
# 60 -0.967593 3 H s 11 0.903331 1 O px
#
# Vector 27 Occ=0.000000D+00 E= 9.377122D-01
# MO Center= 5.8D-03, -1.0D-01, 3.8D-03, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 0.865291 2 O pz 40 0.829241 2 O px
# 13 0.642286 1 O pz 11 0.615527 1 O px
# 38 -0.453220 2 O pz 36 -0.434338 2 O px
# 9 -0.390889 1 O pz 7 -0.374604 1 O px
# 46 -0.367116 2 O pz 44 -0.351821 2 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.016254D+00
# MO Center= -1.4D-01, 2.4D-02, 1.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.114435 1 O pz 11 1.068009 1 O px
# 42 -1.043396 2 O pz 40 -0.999927 2 O px
# 17 -0.763169 1 O pz 15 -0.731375 1 O px
# 46 0.701941 2 O pz 44 0.672697 2 O px
# 9 -0.437918 1 O pz 7 -0.419675 1 O px
#
# Vector 29 Occ=0.000000D+00 E= 1.017424D+00
# MO Center= -1.5D-01, 1.6D-02, 1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.160559 3 H s 41 1.115348 2 O py
# 45 -0.976580 2 O py 11 0.845655 1 O px
# 13 -0.757969 1 O pz 43 -0.617739 2 O s
# 16 0.575987 1 O py 12 -0.569837 1 O py
# 60 -0.513997 3 H s 15 -0.485534 1 O px
#
# Vector 30 Occ=0.000000D+00 E= 1.027615D+00
# MO Center= -3.7D-01, 5.7D-01, 3.1D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.705130 1 O s 43 -3.510343 2 O s
# 39 2.788017 2 O s 10 -2.645018 1 O s
# 12 -1.183041 1 O py 45 -1.152908 2 O py
# 41 1.065332 2 O py 15 1.045845 1 O px
# 17 -1.031886 1 O pz 13 1.026561 1 O pz
#
# Vector 31 Occ=0.000000D+00 E= 1.077040D+00
# MO Center= -1.9D-01, -2.9D-01, 2.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.708753 2 O s 14 10.082861 1 O s
# 39 8.020357 2 O s 10 -7.870692 1 O s
# 44 2.232437 2 O px 15 2.196686 1 O px
# 35 -2.055756 2 O s 6 2.004482 1 O s
# 46 -1.965397 2 O pz 16 -1.922584 1 O py
#
# Vector 32 Occ=0.000000D+00 E= 1.234602D+00
# MO Center= 5.8D-01, 2.6D-01, -5.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.156794 3 H s 67 -1.403712 3 H py
# 10 -1.068999 1 O s 60 1.001041 3 H s
# 68 1.002752 3 H pz 43 -0.983256 2 O s
# 39 -0.929535 2 O s 66 -0.911502 3 H px
# 45 -0.634184 2 O py 37 -0.558409 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.248678D+00
# MO Center= -5.9D-02, -2.3D-02, 5.9D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.552980 2 O dyz 24 0.499817 1 O dxx
# 29 -0.481113 1 O dzz 54 0.456104 2 O dxy
# 53 -0.423512 2 O dxx 58 0.375790 2 O dzz
# 28 -0.247465 1 O dyz 13 -0.180983 1 O pz
# 11 -0.173443 1 O px 25 -0.146696 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.406113D+00
# MO Center= -3.1D-01, 2.4D-01, 2.7D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 1.017895 1 O dxy 28 1.006311 1 O dyz
# 29 -0.340152 1 O dzz 68 -0.341751 3 H pz
# 66 -0.327513 3 H px 54 0.321080 2 O dxy
# 57 0.284520 2 O dyz 58 -0.277591 2 O dzz
# 42 0.273704 2 O pz 40 0.262301 2 O px
#
# Vector 35 Occ=0.000000D+00 E= 1.475449D+00
# MO Center= 2.4D-02, 3.2D-02, -2.6D-02, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.447088 3 H s 39 -1.060641 2 O s
# 67 -0.967518 3 H py 40 -0.959376 2 O px
# 42 0.956105 2 O pz 10 -0.685716 1 O s
# 27 -0.598450 1 O dyy 56 0.548087 2 O dyy
# 25 0.405480 1 O dxy 41 -0.398646 2 O py
#
# Vector 36 Occ=0.000000D+00 E= 1.532176D+00
# MO Center= -1.1D-01, 3.4D-01, 7.6D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 -1.835793 3 H s 39 1.805667 2 O s
# 26 -1.036339 1 O dxz 66 0.716824 3 H px
# 68 -0.719646 3 H pz 28 -0.691960 1 O dyz
# 41 0.643407 2 O py 43 0.520860 2 O s
# 25 0.487938 1 O dxy 10 -0.460463 1 O s
#
# Vector 37 Occ=0.000000D+00 E= 1.753411D+00
# MO Center= 3.2D-01, -1.5D-01, -2.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.131599 2 O dxy 57 1.075756 2 O dyz
# 58 -0.600500 2 O dzz 68 -0.572185 3 H pz
# 66 -0.548346 3 H px 53 0.496378 2 O dxx
# 25 -0.432165 1 O dxy 28 -0.408786 1 O dyz
# 42 0.354355 2 O pz 40 0.339591 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.923890D+00
# MO Center= 5.4D-02, -3.9D-02, -4.8D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.659970 2 O s 55 -1.120419 2 O dxz
# 35 -0.791571 2 O s 54 -0.656148 2 O dxy
# 61 -0.649212 3 H s 60 0.640405 3 H s
# 40 -0.635360 2 O px 25 -0.606897 1 O dxy
# 28 0.574030 1 O dyz 42 0.572510 2 O pz
#
# Vector 39 Occ=0.000000D+00 E= 2.118786D+00
# MO Center= -7.2D-02, -2.2D-03, 6.9D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.815898 1 O dxx 53 0.781714 2 O dxx
# 29 -0.757641 1 O dzz 57 -0.722542 2 O dyz
# 58 -0.721310 2 O dzz 28 -0.702566 1 O dyz
# 54 -0.553709 2 O dxy 25 -0.528077 1 O dxy
# 42 -0.519939 2 O pz 13 0.501205 1 O pz
#
# Vector 40 Occ=0.000000D+00 E= 2.128274D+00
# MO Center= 2.4D-01, -1.9D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.161079 2 O s 60 -5.532430 3 H s
# 41 3.361087 2 O py 43 -2.028034 2 O s
# 61 1.479674 3 H s 42 -1.407444 2 O pz
# 68 -1.374196 3 H pz 66 1.330607 3 H px
# 10 -1.297904 1 O s 40 1.145760 2 O px
#
# Vector 41 Occ=0.000000D+00 E= 2.214126D+00
# MO Center= 2.2D-01, -8.7D-02, -2.0D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -5.361247 3 H s 39 5.222055 2 O s
# 41 1.938191 2 O py 43 -1.810339 2 O s
# 67 1.735133 3 H py 55 -1.552293 2 O dxz
# 57 -1.304549 2 O dyz 54 1.280745 2 O dxy
# 42 -1.262710 2 O pz 40 1.131419 2 O px
#
# Vector 42 Occ=0.000000D+00 E= 2.452902D+00
# MO Center= -2.5D-02, 1.6D-01, 9.2D-03, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.572071 2 O s 10 -5.536842 1 O s
# 43 -3.869053 2 O s 14 3.836141 1 O s
# 11 -2.037960 1 O px 13 1.816868 1 O pz
# 55 -1.704051 2 O dxz 26 1.672325 1 O dxz
# 40 -1.679132 2 O px 41 1.644646 2 O py
#
# Vector 43 Occ=0.000000D+00 E= 2.629051D+00
# MO Center= 5.0D-01, -5.2D-02, -4.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.804565 1 O s 54 1.479654 2 O dxy
# 40 1.465483 2 O px 57 -1.399724 2 O dyz
# 42 -1.323132 2 O pz 11 1.120673 1 O px
# 14 -1.103293 1 O s 59 -1.079131 3 H s
# 60 1.023203 3 H s 13 -0.999770 1 O pz
#
# Vector 44 Occ=0.000000D+00 E= 2.893365D+00
# MO Center= -3.9D-01, 2.5D-01, 3.5D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.207626 1 O s 14 -3.006293 1 O s
# 24 -2.130281 1 O dxx 29 -2.135072 1 O dzz
# 27 -2.100011 1 O dyy 39 2.077461 2 O s
# 43 1.025991 2 O s 60 -0.839392 3 H s
# 6 -0.727021 1 O s 56 -0.721293 2 O dyy
#
# Vector 45 Occ=0.000000D+00 E= 3.050901D+00
# MO Center= 2.9D-01, -2.5D-01, -2.6D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.826664 2 O s 43 -5.838930 2 O s
# 10 -4.382271 1 O s 14 4.309926 1 O s
# 56 -2.214266 2 O dyy 58 -2.219774 2 O dzz
# 53 -2.200820 2 O dxx 61 1.385004 3 H s
# 27 1.112553 1 O dyy 35 -1.094938 2 O s
#
# Vector 46 Occ=0.000000D+00 E= 3.671762D+00
# MO Center= 8.2D-01, 2.9D-01, -8.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890383 3 H pz 63 0.853288 3 H px
# 68 -0.492042 3 H pz 66 -0.471542 3 H px
# 54 -0.157783 2 O dxy 46 0.142786 2 O pz
# 57 -0.140141 2 O dyz 44 0.136837 2 O px
# 58 0.134735 2 O dzz 38 0.120845 2 O pz
#
# Vector 47 Occ=0.000000D+00 E= 3.834337D+00
# MO Center= 7.7D-01, 2.8D-01, -7.6D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.989868 3 H py 63 -0.601677 3 H px
# 67 -0.588548 3 H py 43 0.533211 2 O s
# 65 0.485483 3 H pz 39 -0.430610 2 O s
# 14 -0.421590 1 O s 55 -0.382879 2 O dxz
# 12 0.345744 1 O py 66 0.343472 3 H px
#
# Vector 48 Occ=0.000000D+00 E= 4.059504D+00
# MO Center= 7.1D-01, 1.1D-01, -6.9D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.389237 3 H s 39 -1.055597 2 O s
# 14 -0.938087 1 O s 60 -0.819943 3 H s
# 57 -0.780594 2 O dyz 64 0.769865 3 H py
# 54 0.723131 2 O dxy 65 -0.720177 3 H pz
# 63 0.677531 3 H px 10 0.652963 1 O s
#
# Vector 49 Occ=0.000000D+00 E= 4.694874D+00
# MO Center= -3.6D-02, -3.0D-02, 3.7D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.739564 1 O px 37 0.715402 2 O py
# 41 -0.691222 2 O py 9 -0.664759 1 O pz
# 36 -0.662968 2 O px 33 -0.602060 2 O py
# 3 -0.589939 1 O px 38 0.569487 2 O pz
# 5 0.529965 1 O pz 32 0.508788 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.764399D+00
# MO Center= -9.6D-02, 2.0D-02, 9.0D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.812354 1 O pz 7 0.778510 1 O px
# 38 0.729002 2 O pz 36 0.698630 2 O px
# 5 -0.675929 1 O pz 3 -0.647768 1 O px
# 34 -0.606906 2 O pz 32 -0.581621 2 O px
# 13 -0.423252 1 O pz 11 -0.405618 1 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.903906D+00
# MO Center= -4.8D-01, 3.0D-01, 4.3D-01, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.373482 1 O py 4 -1.131208 1 O py
# 12 -0.815709 1 O py 9 -0.532830 1 O pz
# 5 0.437094 1 O pz 7 0.424055 1 O px
# 16 0.349859 1 O py 3 -0.347430 1 O px
# 13 0.293919 1 O pz 39 -0.265256 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.930029D+00
# MO Center= -1.1D-02, -4.5D-02, 1.5D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.828764 2 O pz 36 0.794235 2 O px
# 9 -0.754800 1 O pz 7 -0.723353 1 O px
# 34 -0.677474 2 O pz 32 -0.649249 2 O px
# 5 0.617910 1 O pz 3 0.592166 1 O px
# 42 -0.561807 2 O pz 40 -0.538401 2 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.637662D+00
# MO Center= 3.7D-01, -1.2D-01, -3.4D-01, r^2= 7.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.694328 3 H s 37 1.664315 2 O py
# 33 -1.069283 2 O py 55 -0.896283 2 O dxz
# 56 0.678084 2 O dyy 57 -0.650851 2 O dyz
# 54 0.550197 2 O dxy 38 -0.535037 2 O pz
# 67 0.495492 3 H py 64 0.489234 3 H py
#
# Vector 54 Occ=0.000000D+00 E= 6.187746D+00
# MO Center= 4.5D-02, -4.1D-02, -3.9D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.211972 2 O px 38 -1.150638 2 O pz
# 54 1.071094 2 O dxy 57 -1.045010 2 O dyz
# 7 0.885991 1 O px 60 -0.814039 3 H s
# 26 -0.790827 1 O dxz 9 -0.785307 1 O pz
# 32 -0.736777 2 O px 34 0.696657 2 O pz
#
# Vector 55 Occ=0.000000D+00 E= 6.594830D+00
# MO Center= -3.4D-01, 2.0D-01, 3.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 1.054418 1 O dxy 22 1.005078 1 O dyz
# 23 -0.545600 1 O dzz 48 0.524116 2 O dxy
# 51 0.519006 2 O dyz 25 -0.479564 1 O dxy
# 28 -0.458186 1 O dyz 18 0.448450 1 O dxx
# 29 0.242645 1 O dzz 54 -0.237633 2 O dxy
#
# Vector 56 Occ=0.000000D+00 E= 6.648672D+00
# MO Center= -4.8D-01, 3.1D-01, 4.4D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.230550 1 O dxz 21 -0.776484 1 O dyy
# 26 -0.623472 1 O dxz 22 0.618161 1 O dyz
# 23 0.395951 1 O dzz 18 0.386482 1 O dxx
# 27 0.354787 1 O dyy 43 0.303588 2 O s
# 60 -0.304922 3 H s 19 -0.301033 1 O dxy
#
# Vector 57 Occ=0.000000D+00 E= 6.708365D+00
# MO Center= 5.9D-03, -6.0D-02, -1.1D-04, r^2= 7.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.871138 2 O dyz 48 0.749786 2 O dxy
# 22 -0.733833 1 O dyz 19 -0.626279 1 O dxy
# 47 -0.498242 2 O dxx 18 0.448513 1 O dxx
# 52 0.421619 2 O dzz 57 -0.421727 2 O dyz
# 23 -0.384213 1 O dzz 54 -0.368726 2 O dxy
#
# Vector 58 Occ=0.000000D+00 E= 6.781625D+00
# MO Center= 2.8D-01, -2.7D-01, -2.4D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.853992 2 O dzz 47 0.795592 2 O dxx
# 48 0.684370 2 O dxy 51 0.555756 2 O dyz
# 58 0.537559 2 O dzz 53 -0.503466 2 O dxx
# 22 -0.469434 1 O dyz 19 -0.464112 1 O dxy
# 54 -0.403275 2 O dxy 28 0.333380 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.800629D+00
# MO Center= -1.6D-01, 6.7D-02, 1.5D-01, r^2= 7.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 -0.823490 2 O dyz 18 0.756821 1 O dxx
# 48 -0.739755 2 O dxy 23 -0.720773 1 O dzz
# 57 0.591067 2 O dyz 24 -0.531816 1 O dxx
# 54 0.517875 2 O dxy 29 0.504761 1 O dzz
# 22 -0.457926 1 O dyz 28 0.340350 1 O dyz
#
# Vector 60 Occ=0.000000D+00 E= 6.821577D+00
# MO Center= -2.6D-01, 1.5D-01, 2.3D-01, r^2= 6.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.912938 1 O dxz 21 0.677218 1 O dyy
# 19 -0.639808 1 O dxy 50 -0.566390 2 O dyy
# 22 0.508443 1 O dyz 26 -0.505660 1 O dxz
# 27 -0.394570 1 O dyy 23 -0.352342 1 O dzz
# 18 -0.337070 1 O dxx 25 0.315101 1 O dxy
#
# Vector 61 Occ=0.000000D+00 E= 6.930223D+00
# MO Center= -3.8D-03, -4.4D-02, 7.7D-03, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.892217 1 O s 39 -1.693336 2 O s
# 14 -1.114342 1 O s 43 1.040649 2 O s
# 25 -0.974688 1 O dxy 19 0.952276 1 O dxy
# 55 0.950661 2 O dxz 49 -0.909451 2 O dxz
# 28 0.843099 1 O dyz 22 -0.827773 1 O dyz
#
# Vector 62 Occ=0.000000D+00 E= 6.958579D+00
# MO Center= 2.1D-01, -2.3D-01, -1.8D-01, r^2= 7.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.242134 2 O s 10 -2.377914 1 O s
# 43 -1.402516 2 O s 14 1.318218 1 O s
# 41 1.266146 2 O py 49 1.066808 2 O dxz
# 55 -1.003546 2 O dxz 60 -0.891186 3 H s
# 26 0.879065 1 O dxz 54 -0.871342 2 O dxy
#
# Vector 63 Occ=0.000000D+00 E= 7.107113D+00
# MO Center= 7.4D-02, -1.0D-01, -6.2D-02, r^2= 8.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.447001 2 O dxz 60 -1.094517 3 H s
# 39 1.041750 2 O s 55 -0.866627 2 O dxz
# 20 0.728197 1 O dxz 19 0.705426 1 O dxy
# 22 -0.644793 1 O dyz 26 -0.643596 1 O dxz
# 10 0.586251 1 O s 51 0.548069 2 O dyz
#
# Vector 64 Occ=0.000000D+00 E= 7.405113D+00
# MO Center= 1.5D-01, -1.7D-01, -1.2D-01, r^2= 7.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.368653 2 O s 60 -1.885755 3 H s
# 51 1.224497 2 O dyz 48 -1.179850 2 O dxy
# 57 -1.121266 2 O dyz 54 1.061400 2 O dxy
# 41 0.970770 2 O py 43 -0.821831 2 O s
# 20 -0.817117 1 O dxz 42 -0.707826 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.717221D+01
# MO Center= -1.6D-01, 6.9D-02, 1.5D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.382306 1 O s 35 4.973472 2 O s
# 10 3.490032 1 O s 39 2.669108 2 O s
# 18 -2.575740 1 O dxx 21 -2.577465 1 O dyy
# 23 -2.574127 1 O dzz 47 -1.994853 2 O dxx
# 50 -2.003607 2 O dyy 52 -1.993922 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.751322D+01
# MO Center= 5.1D-02, -1.0D-01, -4.0D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.215670 2 O s 6 -4.804734 1 O s
# 39 4.653457 2 O s 10 -3.809241 1 O s
# 43 -3.089469 2 O s 14 2.655872 1 O s
# 47 -2.624480 2 O dxx 50 -2.623508 2 O dyy
# 52 -2.623723 2 O dzz 53 -2.053164 2 O dxx
#
# Vector 67 Occ=0.000000D+00 E= 6.501966D+01
# MO Center= -2.2D-01, 1.1D-01, 2.0D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.435160 1 O s 2 -3.463863 1 O s
# 10 3.430317 1 O s 35 3.003230 2 O s
# 31 -2.316457 2 O s 1 2.224554 1 O s
# 39 2.144376 2 O s 18 -1.790401 1 O dxx
# 21 -1.795711 1 O dyy 23 -1.791463 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.643590D+01
# MO Center= 1.1D-01, -1.5D-01, -9.3D-02, r^2= 7.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.710637 2 O s 35 4.470300 2 O s
# 31 -3.572844 2 O s 10 -3.480147 1 O s
# 43 -3.324791 2 O s 6 -2.955490 1 O s
# 14 2.762788 1 O s 2 2.391719 1 O s
# 30 2.247602 2 O s 47 -1.923483 2 O dxx
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.925738D+01
# MO Center= 3.8D-01, -3.4D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552737 2 O s 31 0.463813 2 O s
# 39 0.027086 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.920814D+01
# MO Center= -4.9D-01, 3.1D-01, 4.4D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552841 1 O s 2 0.464175 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.182111D+00
# MO Center= 1.0D-01, -3.7D-02, -9.7D-02, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.456704 2 O s 6 0.315725 1 O s
# 39 0.226929 2 O s 31 -0.149670 2 O s
# 10 0.148877 1 O s 2 -0.104701 1 O s
# 30 -0.097219 2 O s 37 0.082934 2 O py
# 1 -0.068235 1 O s 59 0.068307 3 H s
#
# Vector 4 Occ=1.000000D+00 E=-8.489733D-01
# MO Center= 5.7D-02, 5.3D-02, -6.0D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.460474 1 O s 10 0.329571 1 O s
# 35 -0.325923 2 O s 39 -0.243185 2 O s
# 2 -0.149148 1 O s 36 -0.119463 2 O px
# 38 0.116233 2 O pz 59 -0.109285 3 H s
# 31 0.105077 2 O s 60 -0.098593 3 H s
#
# Vector 5 Occ=1.000000D+00 E=-5.634100D-01
# MO Center= 6.3D-02, 2.4D-02, -6.3D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.232542 1 O s 6 0.198970 1 O s
# 60 0.192245 3 H s 39 -0.189631 2 O s
# 38 -0.187102 2 O pz 8 0.181966 1 O py
# 36 0.178657 2 O px 37 0.172583 2 O py
# 35 -0.170069 2 O s 59 0.131469 3 H s
#
# Vector 6 Occ=1.000000D+00 E=-4.791438D-01
# MO Center= -3.7D-03, -1.7D-01, 1.9D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.304812 2 O py 41 0.227905 2 O py
# 33 0.207769 2 O py 7 0.194605 1 O px
# 9 -0.186202 1 O pz 10 -0.182375 1 O s
# 39 -0.172758 2 O s 6 -0.136394 1 O s
# 11 0.136370 1 O px 3 0.131728 1 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.283666D-01
# MO Center= 1.5D-01, -1.4D-01, -1.3D-01, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.267247 2 O pz 36 0.256113 2 O px
# 42 0.230348 2 O pz 40 0.220751 2 O px
# 34 0.181525 2 O pz 32 0.173962 2 O px
# 9 0.149951 1 O pz 7 0.143704 1 O px
# 13 0.126186 1 O pz 11 0.120929 1 O px
#
# Vector 8 Occ=1.000000D+00 E=-2.948210D-01
# MO Center= -3.1D-01, 2.0D-01, 2.8D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.383999 1 O py 12 0.354446 1 O py
# 4 0.266068 1 O py 37 -0.172471 2 O py
# 39 0.149285 2 O s 60 -0.144871 3 H s
# 41 -0.142785 2 O py 9 -0.140721 1 O pz
# 13 -0.138889 1 O pz 33 -0.120656 2 O py
#
# Vector 9 Occ=0.000000D+00 E=-1.383795D-01
# MO Center= -2.5D-01, 1.4D-01, 2.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 0.288484 1 O pz 9 0.275188 1 O pz
# 11 0.276465 1 O px 7 0.263723 1 O px
# 42 -0.193050 2 O pz 5 0.189454 1 O pz
# 38 -0.189841 2 O pz 40 -0.185007 2 O px
# 3 0.181561 1 O px 36 -0.181931 2 O px
#
# Vector 10 Occ=0.000000D+00 E=-2.373780D-02
# MO Center= 1.2D+00, 5.8D-01, -1.2D+00, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.092485 3 H s 43 -0.793102 2 O s
# 61 0.645604 3 H s 35 -0.191425 2 O s
# 39 -0.180599 2 O s 45 -0.164075 2 O py
# 41 -0.118377 2 O py 60 0.109319 3 H s
# 37 -0.103013 2 O py 10 0.093601 1 O s
#
# Vector 11 Occ=0.000000D+00 E= 5.509959D-02
# MO Center= -2.5D-01, 4.0D-01, 2.0D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.659428 2 O s 14 2.510506 1 O s
# 44 1.041361 2 O px 46 -0.928027 2 O pz
# 15 0.896739 1 O px 17 -0.790003 1 O pz
# 45 -0.759820 2 O py 16 -0.753600 1 O py
# 62 -0.576858 3 H s 10 0.548602 1 O s
#
# Vector 12 Occ=0.000000D+00 E= 1.082605D-01
# MO Center= 8.2D-01, -2.1D-01, -7.7D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.711376 3 H s 43 -1.282796 2 O s
# 62 -1.086407 3 H s 44 -0.528735 2 O px
# 46 0.517076 2 O pz 41 -0.405462 2 O py
# 16 0.324710 1 O py 39 -0.323248 2 O s
# 60 0.230438 3 H s 42 0.206714 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.377636D-01
# MO Center= 2.5D-01, -2.2D-01, -2.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.731204 2 O pz 44 0.700741 2 O px
# 42 -0.291557 2 O pz 40 -0.279410 2 O px
# 17 0.234222 1 O pz 15 0.224464 1 O px
# 13 -0.190007 1 O pz 11 -0.182091 1 O px
# 38 -0.079505 2 O pz 36 -0.076193 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.422364D-01
# MO Center= 2.4D-01, -2.9D-01, -2.0D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.573505 3 H s 14 1.529037 1 O s
# 62 -1.345365 3 H s 39 -1.187902 2 O s
# 10 -1.016110 1 O s 45 -0.896591 2 O py
# 46 0.255614 2 O pz 44 -0.180598 2 O px
# 11 0.154998 1 O px 13 -0.152875 1 O pz
#
# Vector 15 Occ=0.000000D+00 E= 1.703684D-01
# MO Center= 5.4D-02, 3.8D-01, -8.7D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.338501 2 O s 14 -1.739839 1 O s
# 61 -1.532019 3 H s 45 1.166898 2 O py
# 16 0.880930 1 O py 44 -0.729313 2 O px
# 39 -0.669753 2 O s 46 0.591505 2 O pz
# 12 -0.494080 1 O py 40 0.474880 2 O px
#
# Vector 16 Occ=0.000000D+00 E= 1.889814D-01
# MO Center= -5.5D-01, 3.9D-02, 5.3D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.417240 2 O s 15 -1.314523 1 O px
# 17 1.226582 1 O pz 14 -0.854420 1 O s
# 46 -0.834653 2 O pz 45 0.814296 2 O py
# 44 0.792716 2 O px 61 -0.701143 3 H s
# 62 -0.558929 3 H s 39 -0.400024 2 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.032244D-01
# MO Center= -5.9D-02, -1.1D-01, 6.7D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.798385 1 O s 45 -1.341128 2 O py
# 17 -1.006367 1 O pz 15 0.961841 1 O px
# 43 -0.958486 2 O s 44 0.939487 2 O px
# 16 0.918955 1 O py 62 -0.817192 3 H s
# 46 -0.776882 2 O pz 10 -0.585441 1 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.138345D-01
# MO Center= -3.5D-01, 2.1D-01, 3.1D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.306574 1 O pz 15 1.252139 1 O px
# 46 -1.092567 2 O pz 44 -1.047047 2 O px
# 13 -0.341559 1 O pz 11 -0.327329 1 O px
# 42 0.227353 2 O pz 40 0.217881 2 O px
# 16 0.120282 1 O py 45 -0.100580 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.207733D-01
# MO Center= 3.2D-01, -1.3D-01, -3.0D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.548088 2 O s 61 -5.389232 3 H s
# 45 3.469732 2 O py 14 -1.578684 1 O s
# 39 -1.340028 2 O s 46 -1.322216 2 O pz
# 44 1.046390 2 O px 16 -0.917866 1 O py
# 10 -0.757112 1 O s 62 -0.570815 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.161750D-01
# MO Center= -2.1D-01, -2.0D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.141106 2 O s 14 17.447983 1 O s
# 15 4.130248 1 O px 44 3.942308 2 O px
# 17 -3.669918 1 O pz 46 -3.461663 2 O pz
# 45 -3.436906 2 O py 16 -3.131181 1 O py
# 10 -2.439008 1 O s 39 2.145518 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.809904D-01
# MO Center= 9.6D-01, 4.1D-01, -9.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 5.040841 3 H s 14 -1.770735 1 O s
# 60 -1.757589 3 H s 46 1.194185 2 O pz
# 44 -1.169577 2 O px 62 -0.919826 3 H s
# 45 -0.796607 2 O py 39 -0.595585 2 O s
# 16 0.570199 1 O py 15 -0.437800 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.492595D-01
# MO Center= 7.7D-01, 2.1D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.863978 3 H pz 66 0.827983 3 H px
# 42 -0.288114 2 O pz 40 -0.276111 2 O px
# 46 -0.259373 2 O pz 44 -0.248567 2 O px
# 17 0.089121 1 O pz 15 0.085408 1 O px
# 25 0.084643 1 O dxy 28 0.083263 1 O dyz
#
# Vector 23 Occ=0.000000D+00 E= 6.818198D-01
# MO Center= 6.4D-01, 2.7D-01, -6.4D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.725061 1 O s 39 -1.125070 2 O s
# 43 1.067441 2 O s 41 -0.950793 2 O py
# 14 -0.877343 1 O s 66 -0.786559 3 H px
# 60 0.711176 3 H s 68 0.693095 3 H pz
# 61 -0.664856 3 H s 67 0.659290 3 H py
#
# Vector 24 Occ=0.000000D+00 E= 8.402417D-01
# MO Center= -5.9D-02, -5.6D-01, 1.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.150024 1 O s 14 -2.718332 1 O s
# 60 2.620822 3 H s 43 2.106597 2 O s
# 41 -1.939861 2 O py 42 1.526258 2 O pz
# 39 -1.451105 2 O s 40 -1.406264 2 O px
# 6 -1.200151 1 O s 67 -1.137709 3 H py
#
# Vector 25 Occ=0.000000D+00 E= 8.867806D-01
# MO Center= -2.4D-01, 2.1D-01, 2.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.573674 2 O s 43 -2.883732 2 O s
# 60 -2.677969 3 H s 41 2.518648 2 O py
# 10 2.130324 1 O s 61 1.383609 3 H s
# 45 -1.371571 2 O py 35 -1.347791 2 O s
# 6 -1.201011 1 O s 11 -1.037567 1 O px
#
# Vector 26 Occ=0.000000D+00 E= 9.064396D-01
# MO Center= 5.5D-01, -4.3D-01, -4.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.134097 2 O s 39 3.876571 2 O s
# 40 1.530217 2 O px 35 -1.515387 2 O s
# 42 -1.414288 2 O pz 14 1.273285 1 O s
# 61 1.144118 3 H s 10 1.123732 1 O s
# 11 0.933350 1 O px 60 -0.893818 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 9.717234D-01
# MO Center= 1.8D-01, -2.5D-01, -1.5D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 1.050747 2 O pz 40 1.006970 2 O px
# 38 -0.527871 2 O pz 36 -0.505878 2 O px
# 46 -0.497009 2 O pz 44 -0.476303 2 O px
# 13 0.402453 1 O pz 11 0.385685 1 O px
# 9 -0.312783 1 O pz 7 -0.299752 1 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.023729D+00
# MO Center= -1.6D-01, 2.5D-02, 1.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.186132 3 H s 41 1.130726 2 O py
# 45 -1.007308 2 O py 11 0.839575 1 O px
# 43 -0.798598 2 O s 13 -0.752466 1 O pz
# 12 -0.566268 1 O py 16 0.546079 1 O py
# 39 0.521652 2 O s 60 -0.523929 3 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.036180D+00
# MO Center= -3.8D-01, 5.8D-01, 3.1D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.634423 1 O s 43 -3.407096 2 O s
# 39 2.702235 2 O s 10 -2.623267 1 O s
# 12 -1.197642 1 O py 45 -1.123015 2 O py
# 41 1.039769 2 O py 15 1.025971 1 O px
# 17 -1.013748 1 O pz 13 1.007539 1 O pz
#
# Vector 30 Occ=0.000000D+00 E= 1.061260D+00
# MO Center= -3.1D-01, 1.7D-01, 2.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.201525 1 O pz 11 1.151467 1 O px
# 42 -0.847115 2 O pz 40 -0.811822 2 O px
# 17 -0.777156 1 O pz 15 -0.744778 1 O px
# 46 0.603172 2 O pz 44 0.578042 2 O px
# 9 -0.530876 1 O pz 7 -0.508758 1 O px
#
# Vector 31 Occ=0.000000D+00 E= 1.086006D+00
# MO Center= -2.1D-01, -2.9D-01, 2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.695573 2 O s 14 10.122145 1 O s
# 10 -7.980659 1 O s 39 8.010879 2 O s
# 44 2.231232 2 O px 15 2.205924 1 O px
# 6 2.050044 1 O s 35 -2.037431 2 O s
# 46 -1.965341 2 O pz 17 -1.936770 1 O pz
#
# Vector 32 Occ=0.000000D+00 E= 1.243225D+00
# MO Center= 6.1D-01, 2.7D-01, -6.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.216582 3 H s 67 -1.429228 3 H py
# 10 -1.178724 1 O s 43 -1.105046 2 O s
# 60 1.052453 3 H s 68 1.037905 3 H pz
# 39 -0.947534 2 O s 66 -0.945732 3 H px
# 45 -0.649155 2 O py 37 -0.556506 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.273377D+00
# MO Center= -5.4D-02, -2.7D-02, 5.4D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.566025 2 O dyz 24 0.487827 1 O dxx
# 29 -0.469300 1 O dzz 54 0.467051 2 O dxy
# 53 -0.432496 2 O dxx 58 0.383639 2 O dzz
# 28 -0.244453 1 O dyz 13 -0.193411 1 O pz
# 11 -0.185353 1 O px 25 -0.146003 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.437315D+00
# MO Center= -2.9D-01, 2.3D-01, 2.5D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 1.004441 1 O dxy 28 0.992844 1 O dyz
# 54 0.358243 2 O dxy 68 -0.354694 3 H pz
# 66 -0.339916 3 H px 29 -0.336516 1 O dzz
# 57 0.319787 2 O dyz 58 -0.297630 2 O dzz
# 42 0.279111 2 O pz 40 0.267483 2 O px
#
# Vector 35 Occ=0.000000D+00 E= 1.480785D+00
# MO Center= 6.2D-02, 2.6D-02, -6.2D-02, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.410409 3 H s 40 -0.966164 2 O px
# 42 0.956900 2 O pz 67 -0.909125 3 H py
# 39 -0.902010 2 O s 10 -0.669146 1 O s
# 56 0.556296 2 O dyy 27 -0.548788 1 O dyy
# 61 -0.512581 3 H s 25 0.453794 1 O dxy
#
# Vector 36 Occ=0.000000D+00 E= 1.564712D+00
# MO Center= -1.9D-01, 3.4D-01, 1.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.967669 2 O s 61 -1.694493 3 H s
# 26 -0.994594 1 O dxz 28 -0.697165 1 O dyz
# 41 0.695419 2 O py 68 -0.665224 3 H pz
# 66 0.654756 3 H px 10 -0.590528 1 O s
# 27 0.559589 1 O dyy 14 0.503715 1 O s
#
# Vector 37 Occ=0.000000D+00 E= 1.772155D+00
# MO Center= 2.9D-01, -1.4D-01, -2.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.119413 2 O dxy 57 1.064124 2 O dyz
# 58 -0.594280 2 O dzz 68 -0.559350 3 H pz
# 66 -0.536047 3 H px 53 0.491281 2 O dxx
# 25 -0.465000 1 O dxy 28 -0.440868 1 O dyz
# 42 0.346530 2 O pz 40 0.332093 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.936941D+00
# MO Center= 6.7D-02, -4.1D-02, -6.1D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.436687 2 O s 55 -1.089895 2 O dxz
# 60 0.901797 3 H s 35 -0.772304 2 O s
# 61 -0.743924 3 H s 40 -0.696348 2 O px
# 54 -0.692320 2 O dxy 42 0.641934 2 O pz
# 25 -0.585214 1 O dxy 57 0.571781 2 O dyz
#
# Vector 39 Occ=0.000000D+00 E= 2.135870D+00
# MO Center= 2.3D-01, -1.9D-01, -2.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.002176 2 O s 60 -5.374253 3 H s
# 41 3.299383 2 O py 43 -1.941612 2 O s
# 61 1.435117 3 H s 42 -1.372940 2 O pz
# 68 -1.341812 3 H pz 66 1.301506 3 H px
# 10 -1.210601 1 O s 40 1.115683 2 O px
#
# Vector 40 Occ=0.000000D+00 E= 2.150572D+00
# MO Center= -8.3D-02, 6.5D-03, 7.9D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.824449 1 O dxx 53 0.776010 2 O dxx
# 29 -0.765566 1 O dzz 57 -0.717829 2 O dyz
# 58 -0.715995 2 O dzz 28 -0.710095 1 O dyz
# 54 -0.550210 2 O dxy 25 -0.533771 1 O dxy
# 42 -0.517108 2 O pz 13 0.497821 1 O pz
#
# Vector 41 Occ=0.000000D+00 E= 2.218956D+00
# MO Center= 2.2D-01, -9.2D-02, -2.0D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -5.471025 3 H s 39 5.344768 2 O s
# 41 2.006825 2 O py 43 -1.827439 2 O s
# 67 1.753752 3 H py 55 -1.576893 2 O dxz
# 57 -1.317475 2 O dyz 42 -1.292040 2 O pz
# 54 1.283311 2 O dxy 68 -1.164467 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.467112D+00
# MO Center= -3.1D-02, 1.7D-01, 1.4D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.558887 2 O s 10 -5.484413 1 O s
# 43 -3.848631 2 O s 14 3.794267 1 O s
# 11 -2.023538 1 O px 13 1.804403 1 O pz
# 55 -1.704409 2 O dxz 26 1.691215 1 O dxz
# 41 1.656376 2 O py 40 -1.640281 2 O px
#
# Vector 43 Occ=0.000000D+00 E= 2.632822D+00
# MO Center= 4.9D-01, -5.1D-02, -4.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.803727 1 O s 54 1.491986 2 O dxy
# 40 1.480352 2 O px 57 -1.408780 2 O dyz
# 42 -1.334765 2 O pz 11 1.139768 1 O px
# 14 -1.127149 1 O s 59 -1.080298 3 H s
# 60 1.045520 3 H s 13 -1.016860 1 O pz
#
# Vector 44 Occ=0.000000D+00 E= 2.918048D+00
# MO Center= -3.5D-01, 2.2D-01, 3.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.981487 1 O s 14 -2.778375 1 O s
# 39 2.436595 2 O s 24 -2.068262 1 O dxx
# 29 -2.074777 1 O dzz 27 -2.039901 1 O dyy
# 60 -0.854973 3 H s 56 -0.836491 2 O dyy
# 58 -0.817974 2 O dzz 53 -0.783573 2 O dxx
#
# Vector 45 Occ=0.000000D+00 E= 3.062747D+00
# MO Center= 2.6D-01, -2.3D-01, -2.3D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.718207 2 O s 43 -5.869485 2 O s
# 10 -4.657634 1 O s 14 4.436481 1 O s
# 58 -2.186843 2 O dzz 53 -2.170045 2 O dxx
# 56 -2.179747 2 O dyy 61 1.350214 3 H s
# 27 1.209241 1 O dyy 24 1.154286 1 O dxx
#
# Vector 46 Occ=0.000000D+00 E= 3.672590D+00
# MO Center= 8.2D-01, 2.9D-01, -8.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890887 3 H pz 63 0.853771 3 H px
# 68 -0.492257 3 H pz 66 -0.471748 3 H px
# 54 -0.158495 2 O dxy 46 0.141627 2 O pz
# 57 -0.140686 2 O dyz 44 0.135726 2 O px
# 58 0.135793 2 O dzz 53 -0.121691 2 O dxx
#
# Vector 47 Occ=0.000000D+00 E= 3.832647D+00
# MO Center= 7.7D-01, 2.8D-01, -7.6D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.989314 3 H py 63 -0.602233 3 H px
# 67 -0.588235 3 H py 43 0.531001 2 O s
# 65 0.486067 3 H pz 39 -0.430249 2 O s
# 14 -0.416672 1 O s 55 -0.382821 2 O dxz
# 12 0.345294 1 O py 66 0.343863 3 H px
#
# Vector 48 Occ=0.000000D+00 E= 4.061255D+00
# MO Center= 7.1D-01, 1.2D-01, -6.9D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.389360 3 H s 39 -1.059769 2 O s
# 14 -0.943366 1 O s 60 -0.814949 3 H s
# 57 -0.781600 2 O dyz 64 0.771726 3 H py
# 54 0.724787 2 O dxy 65 -0.720446 3 H pz
# 63 0.677633 3 H px 10 0.664677 1 O s
#
# Vector 49 Occ=0.000000D+00 E= 4.704140D+00
# MO Center= -3.4D-02, -3.2D-02, 3.5D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.734329 1 O px 37 0.719770 2 O py
# 41 -0.686512 2 O py 36 -0.665786 2 O px
# 9 -0.660076 1 O pz 33 -0.604988 2 O py
# 3 -0.587806 1 O px 38 0.571786 2 O pz
# 5 0.528059 1 O pz 32 0.510848 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.825070D+00
# MO Center= 4.6D-02, -8.5D-02, -3.6D-02, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.849988 2 O pz 36 0.814576 2 O px
# 34 -0.708878 2 O pz 9 0.676461 1 O pz
# 32 -0.679344 2 O px 7 0.648278 1 O px
# 5 -0.570477 1 O pz 3 -0.546709 1 O px
# 42 -0.465902 2 O pz 40 -0.446491 2 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.920802D+00
# MO Center= -4.7D-01, 3.0D-01, 4.3D-01, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.372131 1 O py 4 -1.131686 1 O py
# 12 -0.813658 1 O py 9 -0.532111 1 O pz
# 5 0.437026 1 O pz 7 0.423434 1 O px
# 3 -0.347314 1 O px 16 0.348761 1 O py
# 13 0.293202 1 O pz 39 -0.262476 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.995725D+00
# MO Center= -1.5D-01, 6.0D-02, 1.4D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.869572 1 O pz 7 0.833344 1 O px
# 5 -0.720218 1 O pz 38 -0.699926 2 O pz
# 3 -0.690212 1 O px 36 -0.670765 2 O px
# 34 0.572678 2 O pz 13 -0.560020 1 O pz
# 32 0.548819 2 O px 11 -0.536688 1 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.646361D+00
# MO Center= 3.7D-01, -1.2D-01, -3.4D-01, r^2= 7.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.693512 3 H s 37 1.662439 2 O py
# 33 -1.067787 2 O py 55 -0.894741 2 O dxz
# 56 0.676796 2 O dyy 57 -0.654247 2 O dyz
# 54 0.553886 2 O dxy 38 -0.541123 2 O pz
# 67 0.494848 3 H py 64 0.490799 3 H py
#
# Vector 54 Occ=0.000000D+00 E= 6.201394D+00
# MO Center= 4.1D-02, -3.9D-02, -3.6D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.208306 2 O px 38 -1.146634 2 O pz
# 54 1.069533 2 O dxy 57 -1.041576 2 O dyz
# 7 0.890893 1 O px 26 -0.794015 1 O dxz
# 60 -0.797418 3 H s 9 -0.789704 1 O pz
# 32 -0.734206 2 O px 8 -0.695992 1 O py
#
# Vector 55 Occ=0.000000D+00 E= 6.662566D+00
# MO Center= -2.6D-01, 1.4D-01, 2.4D-01, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 0.979422 1 O dxy 22 0.929631 1 O dyz
# 48 0.665784 2 O dxy 51 0.664049 2 O dyz
# 23 -0.527287 1 O dzz 18 0.437237 1 O dxx
# 25 -0.438065 1 O dxy 28 -0.417992 1 O dyz
# 54 -0.319421 2 O dxy 57 -0.316543 2 O dyz
#
# Vector 56 Occ=0.000000D+00 E= 6.734640D+00
# MO Center= -4.8D-01, 3.1D-01, 4.3D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.045267 1 O dxz 21 -0.831974 1 O dyy
# 22 0.689090 1 O dyz 39 0.536242 2 O s
# 26 -0.449881 1 O dxz 18 0.419629 1 O dxx
# 23 0.414283 1 O dzz 27 0.393513 1 O dyy
# 19 -0.377291 1 O dxy 28 -0.375377 1 O dyz
#
# Vector 57 Occ=0.000000D+00 E= 6.756228D+00
# MO Center= 1.6D-01, -1.7D-01, -1.4D-01, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.914859 2 O dyz 48 0.766301 2 O dxy
# 22 -0.646642 1 O dyz 47 -0.637360 2 O dxx
# 19 -0.577817 1 O dxy 52 0.557867 2 O dzz
# 57 -0.476432 2 O dyz 54 -0.401394 2 O dxy
# 53 0.319344 2 O dxx 58 -0.277839 2 O dzz
#
# Vector 58 Occ=0.000000D+00 E= 6.821564D+00
# MO Center= 2.1D-01, -2.2D-01, -1.8D-01, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.779416 2 O dzz 48 0.746109 2 O dxy
# 47 0.714335 2 O dxx 51 0.635189 2 O dyz
# 19 -0.584735 1 O dxy 22 -0.584711 1 O dyz
# 58 0.492468 2 O dzz 53 -0.454083 2 O dxx
# 54 -0.443204 2 O dxy 28 0.373322 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.835480D+00
# MO Center= -2.6D-01, 1.5D-01, 2.4D-01, r^2= 6.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.988105 1 O dxz 19 -0.681450 1 O dxy
# 21 0.611770 1 O dyy 22 0.573066 1 O dyz
# 50 -0.559692 2 O dyy 26 -0.540253 1 O dxz
# 27 -0.366471 1 O dyy 25 0.333567 1 O dxy
# 23 -0.322546 1 O dzz 18 -0.305498 1 O dxx
#
# Vector 60 Occ=0.000000D+00 E= 6.868549D+00
# MO Center= -3.3D-01, 1.9D-01, 3.0D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 18 0.843196 1 O dxx 23 -0.795103 1 O dzz
# 22 -0.595606 1 O dyz 51 -0.577935 2 O dyz
# 24 -0.557572 1 O dxx 29 0.525036 1 O dzz
# 48 -0.515225 2 O dxy 57 0.463084 2 O dyz
# 19 -0.419646 1 O dxy 28 0.401760 1 O dyz
#
# Vector 61 Occ=0.000000D+00 E= 6.942898D+00
# MO Center= 3.2D-02, -7.2D-02, -2.4D-02, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.494155 1 O s 39 -1.178858 2 O s
# 14 -0.903396 1 O s 25 -0.878487 1 O dxy
# 19 0.864130 1 O dxy 43 0.823810 2 O s
# 55 0.825999 2 O dxz 49 -0.802683 2 O dxz
# 56 0.767497 2 O dyy 50 -0.752715 2 O dyy
#
# Vector 62 Occ=0.000000D+00 E= 6.985869D+00
# MO Center= 1.9D-01, -2.1D-01, -1.6D-01, r^2= 7.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.305338 2 O s 10 -2.655569 1 O s
# 43 -1.539957 2 O s 14 1.479316 1 O s
# 41 1.208739 2 O py 49 1.093353 2 O dxz
# 55 -1.066689 2 O dxz 26 0.974524 1 O dxz
# 54 -0.962623 2 O dxy 11 -0.938374 1 O px
#
# Vector 63 Occ=0.000000D+00 E= 7.132938D+00
# MO Center= 8.9D-02, -1.1D-01, -7.5D-02, r^2= 8.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.487523 2 O dxz 39 1.273700 2 O s
# 60 -1.206498 3 H s 55 -0.902525 2 O dxz
# 20 0.759477 1 O dxz 19 0.684494 1 O dxy
# 26 -0.624844 1 O dxz 22 -0.607150 1 O dyz
# 51 0.540492 2 O dyz 42 -0.518215 2 O pz
#
# Vector 64 Occ=0.000000D+00 E= 7.418495D+00
# MO Center= 1.2D-01, -1.5D-01, -1.0D-01, r^2= 8.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.437546 2 O s 60 -1.871454 3 H s
# 51 1.199392 2 O dyz 48 -1.150881 2 O dxy
# 57 -1.093700 2 O dyz 54 1.030046 2 O dxy
# 41 0.987089 2 O py 20 -0.885736 1 O dxz
# 43 -0.881593 2 O s 42 -0.674626 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.719838D+01
# MO Center= -1.3D-01, 4.8D-02, 1.2D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.230469 1 O s 35 5.163272 2 O s
# 10 3.369915 1 O s 39 2.811760 2 O s
# 18 -2.511672 1 O dxx 21 -2.512757 1 O dyy
# 23 -2.510104 1 O dzz 47 -2.075113 2 O dxx
# 50 -2.083685 2 O dyy 52 -2.074184 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.753605D+01
# MO Center= 2.4D-02, -8.2D-02, -1.6D-02, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.058812 2 O s 6 -4.999463 1 O s
# 39 4.567814 2 O s 10 -3.914437 1 O s
# 43 -3.078699 2 O s 14 2.685732 1 O s
# 47 -2.561585 2 O dxx 50 -2.560116 2 O dyy
# 52 -2.560879 2 O dzz 18 2.117141 1 O dxx
#
# Vector 67 Occ=0.000000D+00 E= 6.503219D+01
# MO Center= -2.2D-01, 1.1D-01, 2.0D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.426071 1 O s 2 -3.456479 1 O s
# 10 3.419336 1 O s 35 3.017075 2 O s
# 31 -2.327536 2 O s 1 2.219821 1 O s
# 39 2.158939 2 O s 18 -1.786357 1 O dxx
# 21 -1.791720 1 O dyy 23 -1.787424 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.644536D+01
# MO Center= 1.1D-01, -1.5D-01, -9.1D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.703896 2 O s 35 4.461045 2 O s
# 31 -3.565672 2 O s 10 -3.490763 1 O s
# 43 -3.324516 2 O s 6 -2.969448 1 O s
# 14 2.766443 1 O s 2 2.402526 1 O s
# 30 2.242951 2 O s 47 -1.919798 2 O dxx
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 7 6 9 8 10
# overlap 1.000 1.000 0.999 0.997 0.997 0.981 0.998 0.977 1.000 0.999
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.996 0.999 0.997 0.997 0.989 0.996 0.996 0.994 0.998 1.000
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 30 28 29
# overlap 1.000 1.000 1.000 0.999 0.998 1.000 0.980 0.979 0.999 1.000
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 40 39
# overlap 1.000 0.999 1.000 0.999 0.992 0.991 0.999 0.999 1.000 0.999
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 50
# overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.987
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 51 52 53 54 55 56 57 58 60 59
# overlap 1.000 0.987 1.000 1.000 0.993 0.991 0.971 0.990 0.976 0.996
#
#
# alpha 61 62 63 64 65 66 67 68
# beta 61 62 63 64 65 66 67 68
# overlap 0.985 0.985 0.995 0.999 1.000 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.05247449 y = -0.00865524 z = 0.05108508
#
# moments of inertia (a.u.)
# ------------------
# 32.521649202829 15.117443113300 22.082902679797
# 15.117443113300 44.430949530445 -13.328972904268
# 22.082902679797 -13.328972904268 37.080954175919
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -8.000000 17.000000
#
# 1 1 0 0 0.591891 0.568514 0.091483 -0.068106
# 1 0 1 0 0.307752 -0.057810 0.196567 0.168995
# 1 0 0 1 -0.595563 -0.539506 -0.105768 0.049711
#
# 2 2 0 0 -7.642709 -11.343797 -9.879683 13.580771
# 2 1 1 0 0.704406 4.177173 3.579117 -7.051884
# 2 1 0 1 -0.684653 6.063612 5.617508 -12.365773
# 2 0 2 0 -8.774151 -7.958066 -7.308324 6.492240
# 2 0 1 1 -0.630438 -3.695411 -3.095443 6.160415
# 2 0 0 2 -7.575293 -10.086104 -8.772653 11.283463
#
# Line search:
# step= 1.00 grad=-1.5D-03 hess= 1.1D-03 energy= -150.965486 mode=downhill
# new step= 0.70 predicted energy= -150.965578
# 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 O 8.0000 -0.48642331 0.31120710 0.43750829
# 2 O 8.0000 0.37699080 -0.34539701 -0.32948748
# 3 H 1.0000 0.84993369 0.33652403 -0.84550375
#
# Atomic Mass
# -----------
#
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 32.1100946625
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.0482378774 0.1190617014 0.0352674302
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 3
# No. of electrons : 17
# Alpha electrons : 9
# Beta electrons : 8
# 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: 68
# number of shells: 28
# 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.
# --- ---------- --------- --------- ---------
# O 0.60 49 10.0 434
# H 0.35 45 9.0 434
# Grid pruning is: on
# Number of quadrature shells: 143
# 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=H1O2 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 19.4
# Time prior to 1st pass: 19.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256826
# Stack Space remaining (MW): 62.26 62258492
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -150.9655193516 -1.83D+02 1.02D-04 1.13D-04 20.4
# 1.05D-04 1.14D-04
# d= 0,ls=0.0,diis 2 -150.9655726569 -5.33D-05 4.64D-05 1.55D-05 21.4
# 5.28D-05 1.37D-05
# d= 0,ls=0.0,diis 3 -150.9655599119 1.27D-05 2.81D-05 5.22D-05 22.5
# 3.57D-05 5.32D-05
# d= 0,ls=0.0,diis 4 -150.9655778401 -1.79D-05 2.95D-06 1.94D-07 23.5
# 2.69D-06 1.43D-07
# d= 0,ls=0.0,diis 5 -150.9655778917 -5.16D-08 1.44D-06 3.12D-08 24.5
# 1.33D-06 2.07D-08
#
#
# Total DFT energy = -150.965577891741
# One electron energy = -270.957333241841
# Coulomb energy = 105.304833645446
# Exchange-Corr. energy = -17.423172957825
# Nuclear repulsion energy = 32.110094662480
#
# Numeric. integr. density = 17.000000042218
#
# Total iterative time = 5.1s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.926697D+01
# MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552550 2 O s 31 0.463643 2 O s
# 39 0.029043 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.922750D+01
# MO Center= -4.9D-01, 3.1D-01, 4.4D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552380 1 O s 2 0.463752 1 O s
# 10 0.027935 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.212575D+00
# MO Center= 6.7D-02, -2.3D-02, -6.2D-02, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.447353 2 O s 6 0.350900 1 O s
# 39 0.207337 2 O s 10 0.161986 1 O s
# 31 -0.145552 2 O s 2 -0.114553 1 O s
# 30 -0.094531 2 O s 37 0.080293 2 O py
# 1 -0.074495 1 O s 7 0.066184 1 O px
#
# Vector 4 Occ=1.000000D+00 E=-8.879543D-01
# MO Center= 4.7D-02, 5.1D-02, -4.9D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.470928 1 O s 35 -0.359137 2 O s
# 10 0.327846 1 O s 39 -0.262061 2 O s
# 2 -0.150714 1 O s 31 0.115343 2 O s
# 36 -0.106030 2 O px 38 0.103478 2 O pz
# 59 -0.102005 3 H s 1 -0.097142 1 O s
#
# Vector 5 Occ=1.000000D+00 E=-5.788384D-01
# MO Center= 6.9D-02, 3.0D-02, -6.9D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.215666 1 O s 38 -0.197815 2 O pz
# 8 0.192149 1 O py 36 0.191290 2 O px
# 60 0.187253 3 H s 6 0.184958 1 O s
# 39 -0.165133 2 O s 37 0.157453 2 O py
# 35 -0.146622 2 O s 34 -0.133726 2 O pz
#
# Vector 6 Occ=1.000000D+00 E=-5.086426D-01
# MO Center= -7.0D-03, -3.6D-02, 1.0D-02, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.238044 2 O pz 36 0.228127 2 O px
# 9 0.218275 1 O pz 7 0.209182 1 O px
# 42 0.183039 2 O pz 40 0.175414 2 O px
# 13 0.162440 1 O pz 34 0.161462 2 O pz
# 11 0.155672 1 O px 32 0.154735 2 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.957041D-01
# MO Center= 1.7D-02, -1.8D-01, 3.4D-04, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.310921 2 O py 41 0.228307 2 O py
# 33 0.212396 2 O py 7 0.197089 1 O px
# 9 -0.189572 1 O pz 39 -0.177062 2 O s
# 10 -0.157032 1 O s 11 0.136245 1 O px
# 3 0.133144 1 O px 13 -0.132195 1 O pz
#
# Vector 8 Occ=1.000000D+00 E=-3.185753D-01
# MO Center= -8.6D-02, 2.2D-02, 8.0D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.269285 1 O pz 7 0.258066 1 O px
# 13 0.243952 1 O pz 38 -0.243553 2 O pz
# 11 0.233788 1 O px 36 -0.233406 2 O px
# 42 -0.224157 2 O pz 40 -0.214818 2 O px
# 5 0.185502 1 O pz 3 0.177774 1 O px
#
# Vector 9 Occ=1.000000D+00 E=-3.128025D-01
# MO Center= -2.9D-01, 1.9D-01, 2.6D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.386990 1 O py 12 0.348059 1 O py
# 4 0.267307 1 O py 37 -0.179216 2 O py
# 39 0.149356 2 O s 41 -0.146960 2 O py
# 60 -0.145462 3 H s 9 -0.142805 1 O pz
# 13 -0.136704 1 O pz 33 -0.125169 2 O py
#
# Vector 10 Occ=0.000000D+00 E=-2.619521D-02
# MO Center= 1.1D+00, 5.6D-01, -1.1D+00, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.058247 3 H s 43 -0.789884 2 O s
# 61 0.652347 3 H s 35 -0.197816 2 O s
# 39 -0.198804 2 O s 45 -0.169922 2 O py
# 41 -0.127884 2 O py 60 0.120301 3 H s
# 37 -0.110699 2 O py 10 0.103244 1 O s
#
# Vector 11 Occ=0.000000D+00 E= 4.624877D-02
# MO Center= -2.3D-01, 3.7D-01, 1.8D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.370054 2 O s 14 2.281185 1 O s
# 44 0.963010 2 O px 46 -0.859574 2 O pz
# 15 0.813009 1 O px 17 -0.714839 1 O pz
# 16 -0.698447 1 O py 45 -0.687763 2 O py
# 62 -0.556951 3 H s 10 0.542282 1 O s
#
# Vector 12 Occ=0.000000D+00 E= 1.053882D-01
# MO Center= 8.2D-01, -1.7D-01, -7.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.703849 3 H s 43 -1.381326 2 O s
# 62 -1.131983 3 H s 44 -0.472081 2 O px
# 46 0.467769 2 O pz 41 -0.389719 2 O py
# 39 -0.311461 2 O s 16 0.282134 1 O py
# 60 0.237964 3 H s 42 0.215215 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.297240D-01
# MO Center= 1.7D-01, -1.7D-01, -1.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.666941 2 O pz 44 0.639154 2 O px
# 17 0.297636 1 O pz 15 0.285236 1 O px
# 42 -0.268319 2 O pz 40 -0.257140 2 O px
# 13 -0.174827 1 O pz 11 -0.167543 1 O px
# 38 -0.078431 2 O pz 36 -0.075163 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.392854D-01
# MO Center= 2.1D-01, -2.7D-01, -1.8D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.517622 1 O s 61 1.446115 3 H s
# 62 -1.335026 3 H s 39 -1.180865 2 O s
# 10 -1.001093 1 O s 45 -0.851206 2 O py
# 46 0.238926 2 O pz 44 -0.167545 2 O px
# 11 0.166530 1 O px 13 -0.162303 1 O pz
#
# Vector 15 Occ=0.000000D+00 E= 1.632479D-01
# MO Center= 2.0D-02, 3.6D-01, -5.2D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.426200 2 O s 14 -2.054424 1 O s
# 61 -1.370102 3 H s 45 1.236760 2 O py
# 16 0.949957 1 O py 44 -0.807683 2 O px
# 46 0.660178 2 O pz 39 -0.621127 2 O s
# 15 -0.598145 1 O px 12 -0.492175 1 O py
#
# Vector 16 Occ=0.000000D+00 E= 1.883408D-01
# MO Center= -5.1D-01, 2.4D-02, 4.9D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.279514 2 O s 15 -1.325128 1 O px
# 17 1.243841 1 O pz 14 -0.901219 1 O s
# 46 -0.843071 2 O pz 45 0.810548 2 O py
# 44 0.801860 2 O px 61 -0.603257 3 H s
# 62 -0.525748 3 H s 10 0.359352 1 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.012429D-01
# MO Center= -2.3D-02, -8.5D-02, 3.0D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.737238 1 O s 45 -1.175701 2 O py
# 44 0.994331 2 O px 17 -0.955429 1 O pz
# 15 0.909887 1 O px 16 0.906785 1 O py
# 62 -0.850246 3 H s 46 -0.844696 2 O pz
# 61 -0.726204 3 H s 10 -0.595431 1 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.014575D-01
# MO Center= -2.7D-01, 1.6D-01, 2.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.286237 1 O pz 15 1.232629 1 O px
# 46 -1.130047 2 O pz 44 -1.082986 2 O px
# 13 -0.277129 1 O pz 11 -0.265578 1 O px
# 42 0.217934 2 O pz 40 0.208859 2 O px
# 16 0.118398 1 O py 45 -0.104018 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.194042D-01
# MO Center= 3.1D-01, -1.4D-01, -2.8D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.538961 2 O s 61 -5.311260 3 H s
# 45 3.517640 2 O py 14 -1.701672 1 O s
# 39 -1.356353 2 O s 46 -1.257653 2 O pz
# 44 0.974418 2 O px 16 -0.923344 1 O py
# 10 -0.741975 1 O s 62 -0.527931 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.137761D-01
# MO Center= -2.0D-01, -2.3D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.360949 2 O s 14 17.648238 1 O s
# 15 4.149328 1 O px 44 3.971407 2 O px
# 17 -3.682238 1 O pz 45 -3.499196 2 O py
# 46 -3.483816 2 O pz 16 -3.195974 1 O py
# 10 -2.379675 1 O s 39 2.126328 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.756132D-01
# MO Center= 9.7D-01, 4.2D-01, -9.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 5.000674 3 H s 14 -1.788495 1 O s
# 60 -1.759562 3 H s 46 1.183501 2 O pz
# 44 -1.160274 2 O px 62 -0.940620 3 H s
# 45 -0.777392 2 O py 39 -0.585911 2 O s
# 16 0.573310 1 O py 15 -0.440126 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.428737D-01
# MO Center= 7.7D-01, 2.1D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.855160 3 H pz 66 0.819532 3 H px
# 46 -0.272071 2 O pz 42 -0.262781 2 O pz
# 44 -0.260735 2 O px 40 -0.251833 2 O px
# 17 0.093035 1 O pz 15 0.089159 1 O px
# 25 0.088253 1 O dxy 28 0.086645 1 O dyz
#
# Vector 23 Occ=0.000000D+00 E= 6.802705D-01
# MO Center= 6.3D-01, 2.7D-01, -6.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.738958 1 O s 43 1.243526 2 O s
# 39 -1.178667 2 O s 14 -1.055231 1 O s
# 41 -0.954094 2 O py 66 -0.785598 3 H px
# 60 0.697611 3 H s 68 0.693582 3 H pz
# 67 0.643999 3 H py 61 -0.636819 3 H s
#
# Vector 24 Occ=0.000000D+00 E= 8.366408D-01
# MO Center= -1.0D-01, -5.1D-01, 1.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.417646 1 O s 14 -2.987657 1 O s
# 60 2.392746 3 H s 43 2.104242 2 O s
# 41 -1.805198 2 O py 42 1.426449 2 O pz
# 40 -1.315052 2 O px 6 -1.301647 1 O s
# 39 -1.120553 2 O s 67 -1.083721 3 H py
#
# Vector 25 Occ=0.000000D+00 E= 8.813003D-01
# MO Center= -2.8D-01, 1.8D-01, 2.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.178982 2 O s 60 -2.675939 3 H s
# 41 2.631824 2 O py 43 -2.486976 2 O s
# 10 1.890299 1 O s 45 -1.341485 2 O py
# 61 1.255655 3 H s 35 -1.163399 2 O s
# 6 -1.126785 1 O s 11 -1.113744 1 O px
#
# Vector 26 Occ=0.000000D+00 E= 9.014966D-01
# MO Center= 6.1D-01, -4.3D-01, -5.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.477667 2 O s 39 4.431841 2 O s
# 35 -1.622019 2 O s 40 1.576277 2 O px
# 42 -1.480885 2 O pz 14 1.324147 1 O s
# 61 1.277259 3 H s 10 1.252597 1 O s
# 60 -1.154027 3 H s 53 -0.853713 2 O dxx
#
# Vector 27 Occ=0.000000D+00 E= 9.383349D-01
# MO Center= 9.2D-03, -1.1D-01, 1.2D-03, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 0.869534 2 O pz 40 0.833308 2 O px
# 13 0.638603 1 O pz 11 0.611998 1 O px
# 38 -0.454457 2 O pz 36 -0.435523 2 O px
# 9 -0.389842 1 O pz 7 -0.373600 1 O px
# 46 -0.369200 2 O pz 44 -0.353819 2 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.015909D+00
# MO Center= -1.5D-01, 1.6D-02, 1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.176784 3 H s 41 1.154477 2 O py
# 45 -1.036466 2 O py 11 0.815922 1 O px
# 43 -0.819977 2 O s 13 -0.724461 1 O pz
# 12 -0.624065 1 O py 16 0.579856 1 O py
# 39 0.572907 2 O s 60 -0.566336 3 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.016208D+00
# MO Center= -1.4D-01, 2.5D-02, 1.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.119194 1 O pz 11 1.072554 1 O px
# 42 -1.042244 2 O pz 40 -0.998818 2 O px
# 17 -0.766844 1 O pz 15 -0.734890 1 O px
# 46 0.703730 2 O pz 44 0.674410 2 O px
# 9 -0.439304 1 O pz 7 -0.420996 1 O px
#
# Vector 30 Occ=0.000000D+00 E= 1.027564D+00
# MO Center= -3.7D-01, 5.8D-01, 3.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.740860 1 O s 43 -3.474580 2 O s
# 39 2.747060 2 O s 10 -2.692162 1 O s
# 12 -1.148358 1 O py 45 -1.104896 2 O py
# 15 1.065411 1 O px 13 1.059737 1 O pz
# 17 -1.047160 1 O pz 41 1.012074 2 O py
#
# Vector 31 Occ=0.000000D+00 E= 1.077350D+00
# MO Center= -2.0D-01, -2.9D-01, 2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.836701 2 O s 14 10.223070 1 O s
# 39 8.081196 2 O s 10 -7.927174 1 O s
# 44 2.253464 2 O px 15 2.207690 1 O px
# 35 -2.059466 2 O s 6 2.009910 1 O s
# 46 -1.983011 2 O pz 16 -1.962750 1 O py
#
# Vector 32 Occ=0.000000D+00 E= 1.230067D+00
# MO Center= 5.9D-01, 2.6D-01, -5.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.171742 3 H s 67 -1.390199 3 H py
# 10 -1.112094 1 O s 43 -1.025970 2 O s
# 68 0.994170 3 H pz 60 0.940932 3 H s
# 66 -0.903845 3 H px 39 -0.870719 2 O s
# 45 -0.653172 2 O py 37 -0.559097 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.250385D+00
# MO Center= -5.9D-02, -2.3D-02, 5.9D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.550405 2 O dyz 24 0.497903 1 O dxx
# 29 -0.478491 1 O dzz 54 0.453534 2 O dxy
# 53 -0.423955 2 O dxx 58 0.376475 2 O dzz
# 28 -0.254909 1 O dyz 13 -0.178251 1 O pz
# 11 -0.170825 1 O px 25 -0.154245 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.405623D+00
# MO Center= -3.0D-01, 2.4D-01, 2.7D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 1.011566 1 O dxy 28 0.998521 1 O dyz
# 29 -0.345971 1 O dzz 68 -0.343787 3 H pz
# 66 -0.329464 3 H px 54 0.326512 2 O dxy
# 57 0.289953 2 O dyz 58 -0.279079 2 O dzz
# 42 0.272845 2 O pz 40 0.261478 2 O px
#
# Vector 35 Occ=0.000000D+00 E= 1.474941D+00
# MO Center= 1.7D-02, 3.4D-02, -1.9D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.411862 3 H s 39 -1.113788 2 O s
# 67 -0.968110 3 H py 40 -0.922959 2 O px
# 42 0.922830 2 O pz 10 -0.637839 1 O s
# 27 -0.614737 1 O dyy 56 0.551168 2 O dyy
# 41 -0.416299 2 O py 29 0.391242 1 O dzz
#
# Vector 36 Occ=0.000000D+00 E= 1.534275D+00
# MO Center= -1.0D-01, 3.4D-01, 6.9D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 -1.801787 3 H s 39 1.780024 2 O s
# 26 -1.051432 1 O dxz 66 0.708960 3 H px
# 68 -0.708048 3 H pz 28 -0.701605 1 O dyz
# 41 0.636819 2 O py 25 0.503808 1 O dxy
# 10 -0.485109 1 O s 43 0.460757 2 O s
#
# Vector 37 Occ=0.000000D+00 E= 1.751411D+00
# MO Center= 3.1D-01, -1.5D-01, -2.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.125293 2 O dxy 57 1.069086 2 O dyz
# 58 -0.600646 2 O dzz 68 -0.563437 3 H pz
# 66 -0.539963 3 H px 53 0.497136 2 O dxx
# 25 -0.440354 1 O dxy 28 -0.417400 1 O dyz
# 42 0.344222 2 O pz 40 0.329881 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.932481D+00
# MO Center= 5.8D-02, -4.2D-02, -5.2D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.740891 2 O s 55 -1.138099 2 O dxz
# 35 -0.811406 2 O s 54 -0.656481 2 O dxy
# 40 -0.646276 2 O px 61 -0.631877 3 H s
# 60 0.628572 3 H s 25 -0.603992 1 O dxy
# 42 0.581016 2 O pz 28 0.572323 1 O dyz
#
# Vector 39 Occ=0.000000D+00 E= 2.124968D+00
# MO Center= -7.1D-02, -4.0D-03, 6.9D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.818851 1 O dxx 53 0.782474 2 O dxx
# 29 -0.759592 1 O dzz 57 -0.737092 2 O dyz
# 58 -0.720723 2 O dzz 28 -0.713617 1 O dyz
# 54 -0.567634 2 O dxy 25 -0.538211 1 O dxy
# 42 -0.528017 2 O pz 13 0.507331 1 O pz
#
# Vector 40 Occ=0.000000D+00 E= 2.129329D+00
# MO Center= 2.5D-01, -2.0D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.220484 2 O s 60 -5.539397 3 H s
# 41 3.385135 2 O py 43 -2.069505 2 O s
# 61 1.477590 3 H s 42 -1.403534 2 O pz
# 68 -1.375151 3 H pz 66 1.328228 3 H px
# 10 -1.315933 1 O s 40 1.139368 2 O px
#
# Vector 41 Occ=0.000000D+00 E= 2.219553D+00
# MO Center= 2.0D-01, -8.8D-02, -1.8D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.174246 2 O s 60 -5.147978 3 H s
# 41 1.894065 2 O py 43 -1.782705 2 O s
# 67 1.707250 3 H py 55 -1.568786 2 O dxz
# 57 -1.290395 2 O dyz 54 1.268863 2 O dxy
# 42 -1.186571 2 O pz 68 -1.100711 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.453207D+00
# MO Center= -2.4D-02, 1.7D-01, 7.2D-03, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.424461 2 O s 10 -5.570965 1 O s
# 14 3.855509 1 O s 43 -3.854250 2 O s
# 11 -2.045707 1 O px 13 1.822702 1 O pz
# 40 -1.709893 2 O px 26 1.687263 1 O dxz
# 55 -1.651472 2 O dxz 41 1.611016 2 O py
#
# Vector 43 Occ=0.000000D+00 E= 2.625878D+00
# MO Center= 5.0D-01, -5.2D-02, -4.8D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.726064 1 O s 54 1.485820 2 O dxy
# 40 1.468949 2 O px 57 -1.405322 2 O dyz
# 42 -1.325408 2 O pz 11 1.113085 1 O px
# 59 -1.085841 3 H s 14 -1.055984 1 O s
# 60 1.043572 3 H s 61 -1.002671 3 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.893999D+00
# MO Center= -3.8D-01, 2.5D-01, 3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.206336 1 O s 14 -3.000080 1 O s
# 39 2.152958 2 O s 24 -2.121318 1 O dxx
# 29 -2.126777 1 O dzz 27 -2.096923 1 O dyy
# 43 0.999356 2 O s 60 -0.841171 3 H s
# 56 -0.746372 2 O dyy 58 -0.733736 2 O dzz
#
# Vector 45 Occ=0.000000D+00 E= 3.048093D+00
# MO Center= 2.9D-01, -2.5D-01, -2.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.887506 2 O s 43 -5.917470 2 O s
# 10 -4.469003 1 O s 14 4.406951 1 O s
# 56 -2.214503 2 O dyy 58 -2.219699 2 O dzz
# 53 -2.202004 2 O dxx 61 1.378914 3 H s
# 27 1.129680 1 O dyy 35 -1.102113 2 O s
#
# Vector 46 Occ=0.000000D+00 E= 3.671717D+00
# MO Center= 8.2D-01, 3.0D-01, -8.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890180 3 H pz 63 0.853093 3 H px
# 68 -0.493887 3 H pz 66 -0.473311 3 H px
# 54 -0.153574 2 O dxy 46 0.143046 2 O pz
# 44 0.137087 2 O px 57 -0.136941 2 O dyz
# 58 0.128351 2 O dzz 38 0.120710 2 O pz
#
# Vector 47 Occ=0.000000D+00 E= 3.833275D+00
# MO Center= 7.7D-01, 2.8D-01, -7.7D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.993390 3 H py 63 -0.598470 3 H px
# 67 -0.590533 3 H py 43 0.515525 2 O s
# 65 0.482085 3 H pz 39 -0.459402 2 O s
# 14 -0.406593 1 O s 55 -0.374272 2 O dxz
# 66 0.346438 3 H px 12 0.338973 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.046815D+00
# MO Center= 7.0D-01, 1.1D-01, -6.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.367916 3 H s 39 -1.120294 2 O s
# 14 -0.981200 1 O s 60 -0.797180 3 H s
# 57 -0.775542 2 O dyz 64 0.760947 3 H py
# 54 0.717725 2 O dxy 65 -0.719801 3 H pz
# 10 0.686340 1 O s 63 0.677995 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.695170D+00
# MO Center= -3.6D-02, -3.3D-02, 3.8D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.733597 1 O px 37 0.719143 2 O py
# 41 -0.689694 2 O py 9 -0.658200 1 O pz
# 36 -0.659934 2 O px 33 -0.604489 2 O py
# 3 -0.586930 1 O px 38 0.566236 2 O pz
# 5 0.526258 1 O pz 32 0.508514 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.762315D+00
# MO Center= -8.7D-02, 1.2D-02, 8.2D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.805284 1 O pz 7 0.771734 1 O px
# 38 0.736106 2 O pz 36 0.705438 2 O px
# 5 -0.670402 1 O pz 3 -0.642472 1 O px
# 34 -0.613075 2 O pz 32 -0.587533 2 O px
# 13 -0.418246 1 O pz 11 -0.400821 1 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.904383D+00
# MO Center= -4.7D-01, 3.0D-01, 4.2D-01, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.366436 1 O py 4 -1.125574 1 O py
# 12 -0.810764 1 O py 9 -0.540007 1 O pz
# 5 0.442660 1 O pz 7 0.432221 1 O px
# 3 -0.353780 1 O px 16 0.347837 1 O py
# 13 0.296512 1 O pz 39 -0.289675 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.931881D+00
# MO Center= -1.8D-02, -4.1D-02, 2.1D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.822542 2 O pz 36 0.788273 2 O px
# 9 -0.762356 1 O pz 7 -0.730594 1 O px
# 34 -0.672236 2 O pz 32 -0.644229 2 O px
# 5 0.624015 1 O pz 3 0.598018 1 O px
# 42 -0.557439 2 O pz 40 -0.534214 2 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.639118D+00
# MO Center= 3.8D-01, -1.2D-01, -3.5D-01, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.646420 2 O py 60 -1.632617 3 H s
# 33 -1.062481 2 O py 55 -0.869582 2 O dxz
# 56 0.676755 2 O dyy 57 -0.654962 2 O dyz
# 38 -0.554374 2 O pz 54 0.554601 2 O dxy
# 64 0.503162 3 H py 65 -0.473479 3 H pz
#
# Vector 54 Occ=0.000000D+00 E= 6.200817D+00
# MO Center= 3.1D-02, -3.8D-02, -2.6D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.205776 2 O px 38 -1.137662 2 O pz
# 54 1.068212 2 O dxy 57 -1.034182 2 O dyz
# 7 0.911773 1 O px 26 -0.821332 1 O dxz
# 9 -0.807300 1 O pz 32 -0.730672 2 O px
# 8 -0.722212 1 O py 60 -0.716229 3 H s
#
# Vector 55 Occ=0.000000D+00 E= 6.595860D+00
# MO Center= -3.4D-01, 2.0D-01, 3.0D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 1.051431 1 O dxy 22 1.001619 1 O dyz
# 23 -0.547225 1 O dzz 48 0.523283 2 O dxy
# 51 0.516464 2 O dyz 25 -0.477631 1 O dxy
# 28 -0.455928 1 O dyz 18 0.450379 1 O dxx
# 29 0.243798 1 O dzz 54 -0.237519 2 O dxy
#
# Vector 56 Occ=0.000000D+00 E= 6.650430D+00
# MO Center= -4.8D-01, 3.1D-01, 4.3D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.228179 1 O dxz 21 -0.776475 1 O dyy
# 22 0.620791 1 O dyz 26 -0.622476 1 O dxz
# 23 0.395905 1 O dzz 18 0.386800 1 O dxx
# 27 0.354542 1 O dyy 60 -0.313462 3 H s
# 19 -0.303982 1 O dxy 43 0.296178 2 O s
#
# Vector 57 Occ=0.000000D+00 E= 6.712024D+00
# MO Center= 1.6D-02, -7.0D-02, -8.6D-03, r^2= 7.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.886230 2 O dyz 48 0.764478 2 O dxy
# 22 -0.727724 1 O dyz 19 -0.621862 1 O dxy
# 47 -0.497673 2 O dxx 18 0.440473 1 O dxx
# 57 -0.432493 2 O dyz 52 0.419644 2 O dzz
# 54 -0.378856 2 O dxy 23 -0.376671 1 O dzz
#
# Vector 58 Occ=0.000000D+00 E= 6.778623D+00
# MO Center= 2.7D-01, -2.7D-01, -2.3D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.861823 2 O dzz 47 0.806729 2 O dxx
# 48 0.651030 2 O dxy 58 0.544570 2 O dzz
# 51 0.519129 2 O dyz 53 -0.512848 2 O dxx
# 22 -0.488675 1 O dyz 19 -0.479033 1 O dxy
# 54 -0.379492 2 O dxy 28 0.348000 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.800045D+00
# MO Center= -1.7D-01, 7.1D-02, 1.5D-01, r^2= 7.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 -0.833336 2 O dyz 18 0.761716 1 O dxx
# 48 -0.755590 2 O dxy 23 -0.725889 1 O dzz
# 57 0.600709 2 O dyz 24 -0.533421 1 O dxx
# 54 0.530669 2 O dxy 29 0.506554 1 O dzz
# 22 -0.455998 1 O dyz 28 0.338483 1 O dyz
#
# Vector 60 Occ=0.000000D+00 E= 6.826409D+00
# MO Center= -2.7D-01, 1.6D-01, 2.5D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.933508 1 O dxz 21 0.685768 1 O dyy
# 19 -0.643905 1 O dxy 50 -0.543873 2 O dyy
# 26 -0.520509 1 O dxz 22 0.511909 1 O dyz
# 27 -0.404965 1 O dyy 23 -0.356310 1 O dzz
# 18 -0.341557 1 O dxx 25 0.323726 1 O dxy
#
# Vector 61 Occ=0.000000D+00 E= 6.929160D+00
# MO Center= 2.1D-02, -6.4D-02, -1.4D-02, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.878589 1 O s 39 -1.702581 2 O s
# 14 -1.111984 1 O s 43 1.040459 2 O s
# 55 0.955019 2 O dxz 25 -0.944737 1 O dxy
# 49 -0.942241 2 O dxz 19 0.919722 1 O dxy
# 28 0.813986 1 O dyz 22 -0.796597 1 O dyz
#
# Vector 62 Occ=0.000000D+00 E= 6.957745D+00
# MO Center= 2.2D-01, -2.3D-01, -1.9D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.272869 2 O s 10 -2.405425 1 O s
# 43 -1.437019 2 O s 14 1.353440 1 O s
# 41 1.275921 2 O py 49 1.065759 2 O dxz
# 55 -1.000215 2 O dxz 60 -0.882094 3 H s
# 54 -0.869385 2 O dxy 11 -0.859565 1 O px
#
# Vector 63 Occ=0.000000D+00 E= 7.095571D+00
# MO Center= 6.4D-02, -9.7D-02, -5.3D-02, r^2= 8.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.428344 2 O dxz 60 -1.104466 3 H s
# 39 1.000675 2 O s 55 -0.852094 2 O dxz
# 19 0.732344 1 O dxy 20 0.716190 1 O dxz
# 22 -0.667486 1 O dyz 26 -0.644588 1 O dxz
# 10 0.630434 1 O s 51 0.560365 2 O dyz
#
# Vector 64 Occ=0.000000D+00 E= 7.400107D+00
# MO Center= 1.4D-01, -1.7D-01, -1.2D-01, r^2= 7.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.338455 2 O s 60 -1.853962 3 H s
# 51 1.220381 2 O dyz 48 -1.176871 2 O dxy
# 57 -1.131048 2 O dyz 54 1.071542 2 O dxy
# 41 0.963854 2 O py 20 -0.822767 1 O dxz
# 43 -0.817311 2 O s 42 -0.700532 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.717645D+01
# MO Center= -1.6D-01, 6.6D-02, 1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.371360 1 O s 35 4.985747 2 O s
# 10 3.482063 1 O s 39 2.684347 2 O s
# 18 -2.571414 1 O dxx 21 -2.572714 1 O dyy
# 23 -2.569502 1 O dzz 47 -2.001538 2 O dxx
# 50 -2.010064 2 O dyy 52 -2.000260 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.750747D+01
# MO Center= 4.9D-02, -1.0D-01, -3.8D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.199314 2 O s 6 -4.816940 1 O s
# 39 4.671414 2 O s 10 -3.834955 1 O s
# 43 -3.125919 2 O s 14 2.697333 1 O s
# 47 -2.618970 2 O dxx 50 -2.618543 2 O dyy
# 52 -2.618439 2 O dzz 58 -2.055299 2 O dzz
#
# Vector 67 Occ=0.000000D+00 E= 6.499713D+01
# MO Center= -2.1D-01, 1.1D-01, 1.9D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.396395 1 O s 2 -3.433094 1 O s
# 10 3.388206 1 O s 35 3.052344 2 O s
# 31 -2.358879 2 O s 1 2.205491 1 O s
# 39 2.205129 2 O s 18 -1.773642 1 O dxx
# 21 -1.778715 1 O dyy 23 -1.774608 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.644568D+01
# MO Center= 1.0D-01, -1.4D-01, -8.3D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.713308 2 O s 35 4.426766 2 O s
# 10 -3.546061 1 O s 31 -3.543411 2 O s
# 43 -3.366355 2 O s 6 -3.010136 1 O s
# 14 2.823661 1 O s 2 2.436078 1 O s
# 30 2.228824 2 O s 47 -1.907925 2 O dxx
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.925816D+01
# MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552737 2 O s 31 0.463819 2 O s
# 39 0.027247 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.920663D+01
# MO Center= -4.9D-01, 3.1D-01, 4.4D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552839 1 O s 2 0.464169 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.185282D+00
# MO Center= 9.9D-02, -3.8D-02, -9.2D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.455202 2 O s 6 0.317406 1 O s
# 39 0.224935 2 O s 10 0.149201 1 O s
# 31 -0.149158 2 O s 2 -0.105341 1 O s
# 30 -0.096875 2 O s 37 0.083420 2 O py
# 1 -0.068657 1 O s 7 0.066386 1 O px
#
# Vector 4 Occ=1.000000D+00 E=-8.461087D-01
# MO Center= 6.3D-02, 4.8D-02, -6.4D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.458453 1 O s 10 0.329305 1 O s
# 35 -0.329406 2 O s 39 -0.246896 2 O s
# 2 -0.148493 1 O s 36 -0.119771 2 O px
# 38 0.116432 2 O pz 59 -0.108398 3 H s
# 31 0.106074 2 O s 60 -0.098238 3 H s
#
# Vector 5 Occ=1.000000D+00 E=-5.634937D-01
# MO Center= 6.7D-02, 2.3D-02, -6.7D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.231156 1 O s 6 0.197075 1 O s
# 60 0.191193 3 H s 39 -0.188242 2 O s
# 38 -0.186403 2 O pz 8 0.184032 1 O py
# 36 0.177726 2 O px 37 0.174688 2 O py
# 35 -0.169511 2 O s 59 0.131016 3 H s
#
# Vector 6 Occ=1.000000D+00 E=-4.801844D-01
# MO Center= -1.0D-02, -1.6D-01, 2.5D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.303205 2 O py 41 0.226438 2 O py
# 33 0.206523 2 O py 7 0.195601 1 O px
# 9 -0.186772 1 O pz 10 -0.186379 1 O s
# 39 -0.171260 2 O s 6 -0.139416 1 O s
# 11 0.136520 1 O px 3 0.132494 1 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.298278D-01
# MO Center= 1.5D-01, -1.5D-01, -1.3D-01, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.266879 2 O pz 36 0.255760 2 O px
# 42 0.229700 2 O pz 40 0.220130 2 O px
# 34 0.181231 2 O pz 32 0.173680 2 O px
# 9 0.150678 1 O pz 7 0.144400 1 O px
# 13 0.126439 1 O pz 11 0.121171 1 O px
#
# Vector 8 Occ=1.000000D+00 E=-2.935573D-01
# MO Center= -3.0D-01, 2.0D-01, 2.7D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.382026 1 O py 12 0.353166 1 O py
# 4 0.264616 1 O py 37 -0.172563 2 O py
# 39 0.149385 2 O s 60 -0.147095 3 H s
# 9 -0.142900 1 O pz 41 -0.143352 2 O py
# 13 -0.141184 1 O pz 33 -0.120641 2 O py
#
# Vector 9 Occ=0.000000D+00 E=-1.367100D-01
# MO Center= -2.4D-01, 1.4D-01, 2.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 0.288773 1 O pz 11 0.276742 1 O px
# 9 0.274830 1 O pz 7 0.263380 1 O px
# 42 -0.194568 2 O pz 38 -0.190696 2 O pz
# 5 0.189167 1 O pz 40 -0.186461 2 O px
# 36 -0.182752 2 O px 3 0.181286 1 O px
#
# Vector 10 Occ=0.000000D+00 E=-2.432635D-02
# MO Center= 1.1D+00, 5.9D-01, -1.2D+00, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.086083 3 H s 43 -0.776819 2 O s
# 61 0.651247 3 H s 35 -0.189333 2 O s
# 39 -0.178985 2 O s 45 -0.162216 2 O py
# 41 -0.119367 2 O py 60 0.113022 3 H s
# 37 -0.103657 2 O py 14 -0.101671 1 O s
#
# Vector 11 Occ=0.000000D+00 E= 5.809006D-02
# MO Center= -2.5D-01, 4.0D-01, 2.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.793369 2 O s 14 2.619471 1 O s
# 44 1.074588 2 O px 46 -0.956380 2 O pz
# 15 0.924713 1 O px 17 -0.813510 1 O pz
# 45 -0.797736 2 O py 16 -0.789454 1 O py
# 62 -0.570394 3 H s 10 0.551390 1 O s
#
# Vector 12 Occ=0.000000D+00 E= 1.067249D-01
# MO Center= 8.5D-01, -1.9D-01, -7.9D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.705041 3 H s 43 -1.256600 2 O s
# 62 -1.124132 3 H s 44 -0.524202 2 O px
# 46 0.514740 2 O pz 41 -0.397267 2 O py
# 39 -0.327895 2 O s 16 0.321257 1 O py
# 60 0.229234 3 H s 42 0.204841 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.375452D-01
# MO Center= 2.5D-01, -2.2D-01, -2.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.730565 2 O pz 44 0.700128 2 O px
# 42 -0.290382 2 O pz 40 -0.278284 2 O px
# 17 0.234215 1 O pz 15 0.224458 1 O px
# 13 -0.189689 1 O pz 11 -0.181786 1 O px
# 38 -0.079261 2 O pz 36 -0.075959 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.415640D-01
# MO Center= 2.3D-01, -3.3D-01, -1.9D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.630966 1 O s 61 1.532908 3 H s
# 62 -1.322255 3 H s 39 -1.149727 2 O s
# 10 -1.010228 1 O s 45 -0.945908 2 O py
# 46 0.218063 2 O pz 11 0.145015 1 O px
# 13 -0.144454 1 O pz 44 -0.136678 2 O px
#
# Vector 15 Occ=0.000000D+00 E= 1.732988D-01
# MO Center= 6.4D-02, 4.0D-01, -9.8D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.294267 2 O s 14 -1.564302 1 O s
# 61 -1.532677 3 H s 45 1.122109 2 O py
# 16 0.866005 1 O py 39 -0.746070 2 O s
# 44 -0.692282 2 O px 46 0.560139 2 O pz
# 12 -0.501660 1 O py 40 0.473497 2 O px
#
# Vector 16 Occ=0.000000D+00 E= 1.891345D-01
# MO Center= -5.5D-01, 4.3D-02, 5.3D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.589035 2 O s 15 -1.323019 1 O px
# 17 1.231075 1 O pz 14 -0.901231 1 O s
# 45 0.856298 2 O py 46 -0.833355 2 O pz
# 44 0.787326 2 O px 61 -0.760660 3 H s
# 62 -0.589957 3 H s 39 -0.455671 2 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.036269D-01
# MO Center= -7.6D-02, -1.5D-01, 8.7D-02, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.889736 1 O s 45 -1.461851 2 O py
# 43 -1.263508 2 O s 17 -1.040846 1 O pz
# 15 0.998657 1 O px 44 0.917014 2 O px
# 16 0.910235 1 O py 62 -0.781881 3 H s
# 46 -0.744233 2 O pz 10 -0.570199 1 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.140906D-01
# MO Center= -3.4D-01, 2.1D-01, 3.1D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.310966 1 O pz 15 1.256347 1 O px
# 46 -1.098071 2 O pz 44 -1.052321 2 O px
# 13 -0.342127 1 O pz 11 -0.327873 1 O px
# 42 0.228407 2 O pz 40 0.218891 2 O px
# 16 0.120686 1 O py 45 -0.101084 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.208076D-01
# MO Center= 3.3D-01, -1.1D-01, -3.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.424867 2 O s 61 -5.276093 3 H s
# 45 3.407551 2 O py 14 -1.549969 1 O s
# 39 -1.328443 2 O s 46 -1.299820 2 O pz
# 44 1.028996 2 O px 16 -0.892589 1 O py
# 10 -0.787436 1 O s 62 -0.571388 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.163954D-01
# MO Center= -2.1D-01, -2.1D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.357082 2 O s 14 17.682772 1 O s
# 15 4.150806 1 O px 44 3.975065 2 O px
# 17 -3.683597 1 O pz 45 -3.494971 2 O py
# 46 -3.487710 2 O pz 16 -3.196596 1 O py
# 10 -2.443967 1 O s 39 2.152725 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.773317D-01
# MO Center= 9.6D-01, 4.1D-01, -9.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 4.988726 3 H s 14 -1.828559 1 O s
# 60 -1.756555 3 H s 46 1.189896 2 O pz
# 44 -1.167738 2 O px 62 -0.935641 3 H s
# 45 -0.769159 2 O py 39 -0.588331 2 O s
# 16 0.580895 1 O py 15 -0.446586 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.469579D-01
# MO Center= 7.7D-01, 2.1D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.860059 3 H pz 66 0.824227 3 H px
# 42 -0.281189 2 O pz 40 -0.269474 2 O px
# 46 -0.260201 2 O pz 44 -0.249361 2 O px
# 17 0.086812 1 O pz 25 0.084875 1 O dxy
# 15 0.083195 1 O px 28 0.083163 1 O dyz
#
# Vector 23 Occ=0.000000D+00 E= 6.804862D-01
# MO Center= 6.3D-01, 2.7D-01, -6.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.730823 1 O s 43 1.215735 2 O s
# 39 -1.162407 2 O s 14 -1.032089 1 O s
# 41 -0.951304 2 O py 66 -0.785928 3 H px
# 60 0.693315 3 H s 68 0.693464 3 H pz
# 67 0.648714 3 H py 61 -0.634904 3 H s
#
# Vector 24 Occ=0.000000D+00 E= 8.408080D-01
# MO Center= -6.3D-02, -5.6D-01, 1.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.209350 1 O s 14 -2.723411 1 O s
# 60 2.506269 3 H s 43 1.973627 2 O s
# 41 -1.894912 2 O py 42 1.478508 2 O pz
# 40 -1.360756 2 O px 39 -1.258900 2 O s
# 6 -1.221650 1 O s 67 -1.124996 3 H py
#
# Vector 25 Occ=0.000000D+00 E= 8.873505D-01
# MO Center= -2.7D-01, 2.0D-01, 2.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.398397 2 O s 43 -2.705077 2 O s
# 60 -2.631009 3 H s 41 2.596607 2 O py
# 10 1.954432 1 O s 45 -1.368152 2 O py
# 61 1.304744 3 H s 35 -1.265781 2 O s
# 6 -1.165752 1 O s 11 -1.104123 1 O px
#
# Vector 26 Occ=0.000000D+00 E= 9.064503D-01
# MO Center= 6.0D-01, -4.3D-01, -5.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.343175 2 O s 39 4.250684 2 O s
# 35 -1.582548 2 O s 40 1.580409 2 O px
# 42 -1.478402 2 O pz 14 1.294410 1 O s
# 10 1.225449 1 O s 61 1.221439 3 H s
# 60 -1.087718 3 H s 11 0.867704 1 O px
#
# Vector 27 Occ=0.000000D+00 E= 9.721764D-01
# MO Center= 1.9D-01, -2.6D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 1.053929 2 O pz 40 1.010020 2 O px
# 38 -0.528555 2 O pz 36 -0.506534 2 O px
# 46 -0.498937 2 O pz 44 -0.478151 2 O px
# 13 0.399045 1 O pz 11 0.382420 1 O px
# 9 -0.311667 1 O pz 7 -0.298682 1 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.022268D+00
# MO Center= -1.6D-01, 2.6D-02, 1.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.196935 3 H s 41 1.159091 2 O py
# 45 -1.054260 2 O py 43 -0.952063 2 O s
# 11 0.821112 1 O px 13 -0.730396 1 O pz
# 12 -0.613809 1 O py 39 0.612819 2 O s
# 60 -0.568506 3 H s 16 0.550323 1 O py
#
# Vector 29 Occ=0.000000D+00 E= 1.036108D+00
# MO Center= -3.7D-01, 5.8D-01, 3.0D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.660955 1 O s 43 -3.368230 2 O s
# 10 -2.658326 1 O s 39 2.660543 2 O s
# 12 -1.169169 1 O py 45 -1.081884 2 O py
# 15 1.039810 1 O px 13 1.033661 1 O pz
# 17 -1.024153 1 O pz 41 0.995194 2 O py
#
# Vector 30 Occ=0.000000D+00 E= 1.061329D+00
# MO Center= -3.1D-01, 1.7D-01, 2.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.205401 1 O pz 11 1.155181 1 O px
# 42 -0.845843 2 O pz 40 -0.810603 2 O px
# 17 -0.780167 1 O pz 15 -0.747664 1 O px
# 46 0.604622 2 O pz 44 0.579432 2 O px
# 9 -0.531848 1 O pz 7 -0.509690 1 O px
#
# Vector 31 Occ=0.000000D+00 E= 1.086358D+00
# MO Center= -2.1D-01, -2.9D-01, 2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.823074 2 O s 14 10.260985 1 O s
# 10 -8.035412 1 O s 39 8.072969 2 O s
# 44 2.252187 2 O px 15 2.216086 1 O px
# 6 2.054773 1 O s 35 -2.041855 2 O s
# 46 -1.982796 2 O pz 16 -1.964396 1 O py
#
# Vector 32 Occ=0.000000D+00 E= 1.238412D+00
# MO Center= 6.2D-01, 2.7D-01, -6.2D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.227126 3 H s 67 -1.414216 3 H py
# 10 -1.223725 1 O s 43 -1.147205 2 O s
# 68 1.027502 3 H pz 60 0.989721 3 H s
# 66 -0.936319 3 H px 39 -0.883876 2 O s
# 45 -0.667592 2 O py 37 -0.556778 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.275235D+00
# MO Center= -5.3D-02, -2.8D-02, 5.4D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.563413 2 O dyz 24 0.486030 1 O dxx
# 29 -0.466838 1 O dzz 54 0.464468 2 O dxy
# 53 -0.432813 2 O dxx 58 0.384202 2 O dzz
# 28 -0.251458 1 O dyz 13 -0.189400 1 O pz
# 11 -0.181509 1 O px 25 -0.153107 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.436582D+00
# MO Center= -2.8D-01, 2.3D-01, 2.5D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 0.997821 1 O dxy 28 0.984807 1 O dyz
# 54 0.363667 2 O dxy 68 -0.356572 3 H pz
# 29 -0.342028 1 O dzz 66 -0.341717 3 H px
# 57 0.325188 2 O dyz 58 -0.299240 2 O dzz
# 42 0.278247 2 O pz 40 0.266655 2 O px
#
# Vector 35 Occ=0.000000D+00 E= 1.480751D+00
# MO Center= 5.8D-02, 2.5D-02, -5.8D-02, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.377994 3 H s 39 -0.944163 2 O s
# 40 -0.933422 2 O px 42 0.926720 2 O pz
# 67 -0.910472 3 H py 10 -0.621696 1 O s
# 27 -0.565314 1 O dyy 56 0.560285 2 O dyy
# 61 -0.443672 3 H s 25 0.432512 1 O dxy
#
# Vector 36 Occ=0.000000D+00 E= 1.566345D+00
# MO Center= -1.8D-01, 3.4D-01, 1.4D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.957411 2 O s 61 -1.672896 3 H s
# 26 -1.011139 1 O dxz 28 -0.708073 1 O dyz
# 41 0.693416 2 O py 68 -0.657220 3 H pz
# 66 0.649630 3 H px 10 -0.614272 1 O s
# 27 0.540608 1 O dyy 14 0.537896 1 O s
#
# Vector 37 Occ=0.000000D+00 E= 1.770380D+00
# MO Center= 2.9D-01, -1.4D-01, -2.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.113108 2 O dxy 57 1.057530 2 O dyz
# 58 -0.594035 2 O dzz 68 -0.550500 3 H pz
# 66 -0.527565 3 H px 53 0.491645 2 O dxx
# 25 -0.473049 1 O dxy 28 -0.449255 1 O dyz
# 42 0.336577 2 O pz 40 0.322554 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.945534D+00
# MO Center= 7.1D-02, -4.3D-02, -6.4D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.505316 2 O s 55 -1.105753 2 O dxz
# 60 0.897291 3 H s 35 -0.789352 2 O s
# 61 -0.726975 3 H s 40 -0.707949 2 O px
# 54 -0.693057 2 O dxy 42 0.651709 2 O pz
# 25 -0.582092 1 O dxy 57 0.571264 2 O dyz
#
# Vector 39 Occ=0.000000D+00 E= 2.137087D+00
# MO Center= 2.4D-01, -1.9D-01, -2.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.075271 2 O s 60 -5.389711 3 H s
# 41 3.327807 2 O py 43 -1.987966 2 O s
# 61 1.434788 3 H s 42 -1.370014 2 O pz
# 68 -1.344776 3 H pz 66 1.301046 3 H px
# 10 -1.227524 1 O s 40 1.109900 2 O px
#
# Vector 40 Occ=0.000000D+00 E= 2.156729D+00
# MO Center= -8.3D-02, 4.6D-03, 7.9D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.827236 1 O dxx 53 0.777053 2 O dxx
# 29 -0.767349 1 O dzz 57 -0.732142 2 O dyz
# 28 -0.721164 1 O dyz 58 -0.715718 2 O dzz
# 54 -0.563851 2 O dxy 25 -0.543955 1 O dxy
# 42 -0.524971 2 O pz 13 0.503830 1 O pz
#
# Vector 41 Occ=0.000000D+00 E= 2.224400D+00
# MO Center= 2.1D-01, -9.3D-02, -1.9D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.287072 2 O s 60 -5.256089 3 H s
# 41 1.959195 2 O py 43 -1.796019 2 O s
# 67 1.726125 3 H py 55 -1.591546 2 O dxz
# 57 -1.304278 2 O dyz 54 1.272856 2 O dxy
# 42 -1.217093 2 O pz 68 -1.129552 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.467405D+00
# MO Center= -3.0D-02, 1.7D-01, 1.3D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.411993 2 O s 10 -5.519184 1 O s
# 43 -3.833498 2 O s 14 3.813710 1 O s
# 11 -2.031480 1 O px 13 1.810389 1 O pz
# 26 1.706382 1 O dxz 40 -1.670319 2 O px
# 55 -1.652933 2 O dxz 41 1.623346 2 O py
#
# Vector 43 Occ=0.000000D+00 E= 2.629540D+00
# MO Center= 5.0D-01, -5.1D-02, -4.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.732702 1 O s 54 1.497846 2 O dxy
# 40 1.484112 2 O px 57 -1.414085 2 O dyz
# 42 -1.337348 2 O pz 11 1.132185 1 O px
# 14 -1.084304 1 O s 59 -1.086239 3 H s
# 60 1.064020 3 H s 13 -1.007633 1 O pz
#
# Vector 44 Occ=0.000000D+00 E= 2.918583D+00
# MO Center= -3.4D-01, 2.2D-01, 3.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.967478 1 O s 14 -2.760880 1 O s
# 39 2.522550 2 O s 24 -2.056815 1 O dxx
# 29 -2.063871 1 O dzz 27 -2.033905 1 O dyy
# 56 -0.863191 2 O dyy 60 -0.859822 3 H s
# 58 -0.849100 2 O dzz 53 -0.816918 2 O dxx
#
# Vector 45 Occ=0.000000D+00 E= 3.060160D+00
# MO Center= 2.5D-01, -2.3D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.772425 2 O s 43 -5.947475 2 O s
# 10 -4.751134 1 O s 14 4.536140 1 O s
# 58 -2.184432 2 O dzz 53 -2.168831 2 O dxx
# 56 -2.177690 2 O dyy 61 1.343524 3 H s
# 27 1.228559 1 O dyy 24 1.177196 1 O dxx
#
# Vector 46 Occ=0.000000D+00 E= 3.672425D+00
# MO Center= 8.2D-01, 3.0D-01, -8.2D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890664 3 H pz 63 0.853557 3 H px
# 68 -0.494091 3 H pz 66 -0.473506 3 H px
# 54 -0.154351 2 O dxy 46 0.141904 2 O pz
# 57 -0.137559 2 O dyz 44 0.135992 2 O px
# 58 0.129388 2 O dzz 38 0.115766 2 O pz
#
# Vector 47 Occ=0.000000D+00 E= 3.831549D+00
# MO Center= 7.7D-01, 2.8D-01, -7.7D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.992660 3 H py 63 -0.599176 3 H px
# 67 -0.590170 3 H py 43 0.513209 2 O s
# 65 0.482830 3 H pz 39 -0.459001 2 O s
# 14 -0.401439 1 O s 55 -0.373987 2 O dxz
# 66 0.346871 3 H px 12 0.338545 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.048484D+00
# MO Center= 7.0D-01, 1.1D-01, -6.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.367991 3 H s 39 -1.124901 2 O s
# 14 -0.986965 1 O s 60 -0.792402 3 H s
# 57 -0.776630 2 O dyz 64 0.763059 3 H py
# 54 0.719442 2 O dxy 65 -0.719965 3 H pz
# 10 0.698363 1 O s 63 0.677964 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.704435D+00
# MO Center= -3.4D-02, -3.4D-02, 3.6D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.728476 1 O px 37 0.723414 2 O py
# 41 -0.684817 2 O py 36 -0.662703 2 O px
# 9 -0.653650 1 O pz 33 -0.607346 2 O py
# 3 -0.584921 1 O px 38 0.568496 2 O pz
# 5 0.524486 1 O pz 32 0.510513 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.822693D+00
# MO Center= 4.8D-02, -9.0D-02, -3.8D-02, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.852093 2 O pz 36 0.816593 2 O px
# 34 -0.710971 2 O pz 32 -0.681350 2 O px
# 9 0.673179 1 O pz 7 0.645133 1 O px
# 5 -0.568049 1 O pz 3 -0.544383 1 O px
# 42 -0.467213 2 O pz 40 -0.447748 2 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.921227D+00
# MO Center= -4.7D-01, 3.0D-01, 4.2D-01, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.365146 1 O py 4 -1.126100 1 O py
# 12 -0.808761 1 O py 9 -0.539137 1 O pz
# 5 0.442479 1 O pz 7 0.431437 1 O px
# 3 -0.353540 1 O px 16 0.346769 1 O py
# 13 0.295715 1 O pz 39 -0.286881 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.997930D+00
# MO Center= -1.5D-01, 6.1D-02, 1.4D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.872147 1 O pz 7 0.835811 1 O px
# 5 -0.722225 1 O pz 38 -0.697413 2 O pz
# 3 -0.692135 1 O px 36 -0.668357 2 O px
# 34 0.570474 2 O pz 13 -0.560465 1 O pz
# 32 0.546707 2 O px 11 -0.537115 1 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.647655D+00
# MO Center= 3.8D-01, -1.2D-01, -3.5D-01, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.644329 2 O py 60 -1.630861 3 H s
# 33 -1.060947 2 O py 55 -0.867647 2 O dxz
# 56 0.675261 2 O dyy 57 -0.657798 2 O dyz
# 38 -0.559853 2 O pz 54 0.557781 2 O dxy
# 64 0.504394 3 H py 65 -0.473654 3 H pz
#
# Vector 54 Occ=0.000000D+00 E= 6.214599D+00
# MO Center= 2.8D-02, -3.5D-02, -2.3D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.202149 2 O px 38 -1.133763 2 O pz
# 54 1.066755 2 O dxy 57 -1.030990 2 O dyz
# 7 0.916333 1 O px 26 -0.823786 1 O dxz
# 9 -0.811386 1 O pz 8 -0.725288 1 O py
# 32 -0.728086 2 O px 60 -0.701167 3 H s
#
# Vector 55 Occ=0.000000D+00 E= 6.663455D+00
# MO Center= -2.6D-01, 1.4D-01, 2.3D-01, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 0.977363 1 O dxy 22 0.927366 1 O dyz
# 48 0.663213 2 O dxy 51 0.658891 2 O dyz
# 23 -0.527789 1 O dzz 18 0.437943 1 O dxx
# 25 -0.436255 1 O dxy 28 -0.415900 1 O dyz
# 54 -0.318498 2 O dxy 57 -0.314382 2 O dyz
#
# Vector 56 Occ=0.000000D+00 E= 6.735914D+00
# MO Center= -4.8D-01, 3.1D-01, 4.3D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.039984 1 O dxz 21 -0.831914 1 O dyy
# 22 0.691952 1 O dyz 39 0.548035 2 O s
# 26 -0.449162 1 O dxz 18 0.420157 1 O dxx
# 23 0.414289 1 O dzz 27 0.393967 1 O dyy
# 19 -0.380750 1 O dxy 28 -0.378047 1 O dyz
#
# Vector 57 Occ=0.000000D+00 E= 6.759179D+00
# MO Center= 1.7D-01, -1.9D-01, -1.5D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.927745 2 O dyz 48 0.777515 2 O dxy
# 47 -0.644065 2 O dxx 22 -0.624954 1 O dyz
# 52 0.563432 2 O dzz 19 -0.558646 1 O dxy
# 57 -0.487133 2 O dyz 54 -0.410438 2 O dxy
# 53 0.326368 2 O dxx 58 -0.283929 2 O dzz
#
# Vector 58 Occ=0.000000D+00 E= 6.819073D+00
# MO Center= 2.0D-01, -2.1D-01, -1.7D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.776802 2 O dzz 48 0.737005 2 O dxy
# 47 0.712580 2 O dxx 51 0.626106 2 O dyz
# 19 -0.602422 1 O dxy 22 -0.604716 1 O dyz
# 58 0.492114 2 O dzz 53 -0.454527 2 O dxx
# 54 -0.434947 2 O dxy 28 0.385111 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.840477D+00
# MO Center= -2.8D-01, 1.7D-01, 2.5D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.007871 1 O dxz 19 -0.688794 1 O dxy
# 21 0.619454 1 O dyy 22 0.579796 1 O dyz
# 26 -0.553268 1 O dxz 50 -0.535740 2 O dyy
# 27 -0.376186 1 O dyy 25 0.345306 1 O dxy
# 23 -0.326313 1 O dzz 18 -0.309445 1 O dxx
#
# Vector 60 Occ=0.000000D+00 E= 6.868309D+00
# MO Center= -3.3D-01, 2.0D-01, 3.0D-01, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 18 0.846870 1 O dxx 23 -0.798128 1 O dzz
# 22 -0.602942 1 O dyz 51 -0.573912 2 O dyz
# 24 -0.559133 1 O dxx 29 0.526225 1 O dzz
# 48 -0.515359 2 O dxy 57 0.464543 2 O dyz
# 19 -0.426056 1 O dxy 28 0.405911 1 O dyz
#
# Vector 61 Occ=0.000000D+00 E= 6.941542D+00
# MO Center= 5.9D-02, -9.4D-02, -4.8D-02, r^2= 8.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.461365 1 O s 39 -1.167605 2 O s
# 14 -0.887137 1 O s 25 -0.842222 1 O dxy
# 49 -0.831440 2 O dxz 19 0.823693 1 O dxy
# 55 0.826353 2 O dxz 43 0.809748 2 O s
# 56 0.775818 2 O dyy 50 -0.769372 2 O dyy
#
# Vector 62 Occ=0.000000D+00 E= 6.985247D+00
# MO Center= 1.9D-01, -2.1D-01, -1.6D-01, r^2= 7.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.336349 2 O s 10 -2.692738 1 O s
# 43 -1.579754 2 O s 14 1.520705 1 O s
# 41 1.215036 2 O py 49 1.092236 2 O dxz
# 55 -1.062646 2 O dxz 26 0.957442 1 O dxz
# 54 -0.961772 2 O dxy 11 -0.943501 1 O px
#
# Vector 63 Occ=0.000000D+00 E= 7.121880D+00
# MO Center= 8.2D-02, -1.1D-01, -6.8D-02, r^2= 8.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.473974 2 O dxz 39 1.257361 2 O s
# 60 -1.221442 3 H s 55 -0.893886 2 O dxz
# 20 0.747221 1 O dxz 19 0.705697 1 O dxy
# 22 -0.623944 1 O dyz 26 -0.621783 1 O dxz
# 51 0.549114 2 O dyz 42 -0.531868 2 O pz
#
# Vector 64 Occ=0.000000D+00 E= 7.413616D+00
# MO Center= 1.1D-01, -1.5D-01, -9.5D-02, r^2= 8.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.408419 2 O s 60 -1.839029 3 H s
# 51 1.194955 2 O dyz 48 -1.147614 2 O dxy
# 57 -1.103085 2 O dyz 54 1.039831 2 O dxy
# 41 0.980227 2 O py 20 -0.891947 1 O dxz
# 43 -0.878499 2 O s 42 -0.666920 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.720254D+01
# MO Center= -1.3D-01, 4.5D-02, 1.2D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.215680 1 O s 35 5.179235 2 O s
# 10 3.358438 1 O s 39 2.830726 2 O s
# 18 -2.505700 1 O dxx 21 -2.506353 1 O dyy
# 23 -2.503824 1 O dzz 47 -2.083398 2 O dxx
# 50 -2.091758 2 O dyy 52 -2.082130 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.753038D+01
# MO Center= 2.2D-02, -8.2D-02, -1.3D-02, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.038489 2 O s 6 -5.015636 1 O s
# 39 4.583330 2 O s 10 -3.942222 1 O s
# 43 -3.114603 2 O s 14 2.727584 1 O s
# 47 -2.554426 2 O dxx 50 -2.553502 2 O dyy
# 52 -2.553958 2 O dzz 18 2.124361 1 O dxx
#
# Vector 67 Occ=0.000000D+00 E= 6.500954D+01
# MO Center= -2.0D-01, 1.0D-01, 1.9D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.387335 1 O s 2 -3.425736 1 O s
# 10 3.377260 1 O s 35 3.065757 2 O s
# 31 -2.369628 2 O s 39 2.219380 2 O s
# 1 2.200776 1 O s 18 -1.769614 1 O dxx
# 21 -1.774737 1 O dyy 23 -1.770585 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.645528D+01
# MO Center= 9.8D-02, -1.4D-01, -8.1D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.706530 2 O s 35 4.417567 2 O s
# 10 -3.556317 1 O s 31 -3.536267 2 O s
# 43 -3.365963 2 O s 6 -3.023678 1 O s
# 14 2.827133 1 O s 2 2.446558 1 O s
# 30 2.224191 2 O s 47 -1.904254 2 O dxx
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 7 6 9 8 10
# overlap 1.000 1.000 0.999 0.997 0.997 0.982 0.998 0.978 1.000 0.999
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.996 0.999 0.997 0.998 0.987 0.994 0.995 0.994 0.997 1.000
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 30 29
# overlap 1.000 1.000 1.000 0.999 0.998 1.000 0.980 0.999 0.980 1.000
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 40 39
# overlap 1.000 0.999 1.000 0.999 0.992 0.990 0.999 0.999 1.000 0.999
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 50
# overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.988
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 51 52 53 54 55 56 57 58 60 59
# overlap 1.000 0.988 1.000 1.000 0.993 0.991 0.969 0.987 0.974 0.996
#
#
# alpha 61 62 63 64 65 66 67 68
# beta 61 62 63 64 65 66 67 68
# overlap 0.984 0.984 0.995 0.999 0.999 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.05118538 y = -0.01189508 z = 0.05014793
#
# moments of inertia (a.u.)
# ------------------
# 32.373212854908 15.074782251889 21.752278047411
# 15.074782251889 43.770150753455 -13.273059187624
# 21.752278047411 -13.273059187624 36.895124426361
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -8.000000 17.000000
#
# 1 1 0 0 0.594340 0.555648 0.086930 -0.048238
# 1 0 1 0 0.305109 -0.031382 0.217429 0.119062
# 1 0 0 1 -0.597667 -0.529610 -0.103324 0.035267
#
# 2 2 0 0 -7.655583 -11.253066 -9.801953 13.399436
# 2 1 1 0 0.709083 4.165009 3.567272 -7.023198
# 2 1 0 1 -0.670785 5.978237 5.545613 -12.194634
# 2 0 2 0 -8.765664 -8.000338 -7.344798 6.579472
# 2 0 1 1 -0.635514 -3.679818 -3.080589 6.124893
# 2 0 0 2 -7.586070 -10.005246 -8.703548 11.122725
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 3
# No. of electrons : 17
# Alpha electrons : 9
# Beta electrons : 8
# 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: 68
# number of shells: 28
# 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.
# --- ---------- --------- --------- ---------
# O 0.60 49 10.0 434
# H 0.35 45 9.0 434
# Grid pruning is: on
# Number of quadrature shells: 143
# 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=H1O2 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 O -0.919207 0.588096 0.826771 -0.000252 -0.000813 0.000316
# 2 O 0.712409 -0.652706 -0.622641 -0.001274 0.000444 0.001181
# 3 H 1.606142 0.635938 -1.597770 0.001526 0.000369 -0.001497
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.00 | 1.63 |
# ----------------------------------------
# | WALL | 0.01 | 1.63 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 1 -150.96557789 -5.2D-04 0.00179 0.00124 0.01351 0.01859 27.8
#
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.32849 -0.00006
# 2 Stretch 2 3 0.97722 0.00179
# 3 Bend 1 2 3 105.93270 0.00120
#
# 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=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 3
# No. of electrons : 17
# Alpha electrons : 9
# Beta electrons : 8
# 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: 68
# number of shells: 28
# 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.
# --- ---------- --------- --------- ---------
# O 0.60 49 10.0 434
# H 0.35 45 9.0 434
# Grid pruning is: on
# Number of quadrature shells: 143
# 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=H1O2 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 27.9
# Time prior to 1st pass: 27.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256826
# Stack Space remaining (MW): 62.26 62258492
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -150.9655747962 -1.83D+02 7.68D-05 2.82D-05 28.9
# 8.18D-05 2.89D-05
# d= 0,ls=0.0,diis 2 -150.9655898911 -1.51D-05 2.46D-05 6.43D-06 29.9
# 2.89D-05 6.24D-06
# d= 0,ls=0.0,diis 3 -150.9655869849 2.91D-06 1.63D-05 1.51D-05 31.0
# 2.02D-05 1.52D-05
# d= 0,ls=0.0,diis 4 -150.9655920243 -5.04D-06 3.31D-06 1.97D-07 32.0
# 3.54D-06 1.72D-07
# d= 0,ls=0.0,diis 5 -150.9655920853 -6.10D-08 9.61D-07 1.37D-08 33.0
# 9.94D-07 1.13D-08
#
#
# Total DFT energy = -150.965592085310
# One electron energy = -270.982564478151
# Coulomb energy = 105.316627058877
# Exchange-Corr. energy = -17.424724774759
# Nuclear repulsion energy = 32.125070108723
#
# Numeric. integr. density = 17.000000236479
#
# Total iterative time = 5.1s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.926691D+01
# MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552549 2 O s 31 0.463641 2 O s
# 39 0.029039 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.922750D+01
# MO Center= -4.8D-01, 3.1D-01, 4.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552380 1 O s 2 0.463751 1 O s
# 10 0.027941 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.213049D+00
# MO Center= 7.1D-02, -2.4D-02, -6.6D-02, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.447523 2 O s 6 0.350055 1 O s
# 39 0.207323 2 O s 10 0.161582 1 O s
# 31 -0.145635 2 O s 2 -0.114290 1 O s
# 30 -0.094588 2 O s 37 0.080853 2 O py
# 1 -0.074329 1 O s 7 0.065992 1 O px
#
# Vector 4 Occ=1.000000D+00 E=-8.882540D-01
# MO Center= 4.6D-02, 5.2D-02, -4.9D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.471852 1 O s 35 -0.358210 2 O s
# 10 0.328595 1 O s 39 -0.261539 2 O s
# 2 -0.151025 1 O s 31 0.115078 2 O s
# 36 -0.105885 2 O px 38 0.103358 2 O pz
# 59 -0.102226 3 H s 1 -0.097342 1 O s
#
# Vector 5 Occ=1.000000D+00 E=-5.791341D-01
# MO Center= 7.5D-02, 2.5D-02, -7.4D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.213591 1 O s 38 -0.197271 2 O pz
# 8 0.192383 1 O py 36 0.190469 2 O px
# 60 0.188250 3 H s 6 0.183065 1 O s
# 39 -0.167829 2 O s 37 0.160095 2 O py
# 35 -0.148475 2 O s 34 -0.133439 2 O pz
#
# Vector 6 Occ=1.000000D+00 E=-5.087103D-01
# MO Center= -4.7D-03, -3.7D-02, 7.9D-03, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.238099 2 O pz 36 0.228179 2 O px
# 9 0.218172 1 O pz 7 0.209083 1 O px
# 42 0.183079 2 O pz 40 0.175452 2 O px
# 13 0.162435 1 O pz 34 0.161490 2 O pz
# 11 0.155667 1 O px 32 0.154762 2 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.961734D-01
# MO Center= 1.7D-02, -1.8D-01, -7.3D-05, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.309506 2 O py 41 0.226996 2 O py
# 33 0.211417 2 O py 7 0.197662 1 O px
# 9 -0.189750 1 O pz 39 -0.177252 2 O s
# 10 -0.158794 1 O s 11 0.136572 1 O px
# 3 0.133559 1 O px 13 -0.132241 1 O pz
#
# Vector 8 Occ=1.000000D+00 E=-3.188220D-01
# MO Center= -8.4D-02, 2.2D-02, 7.8D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.269333 1 O pz 7 0.258112 1 O px
# 13 0.243987 1 O pz 38 -0.243507 2 O pz
# 11 0.233822 1 O px 36 -0.233362 2 O px
# 42 -0.224039 2 O pz 40 -0.214705 2 O px
# 5 0.185530 1 O pz 3 0.177800 1 O px
#
# Vector 9 Occ=1.000000D+00 E=-3.131091D-01
# MO Center= -2.9D-01, 1.9D-01, 2.6D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.386292 1 O py 12 0.347402 1 O py
# 4 0.266837 1 O py 37 -0.178434 2 O py
# 39 0.148491 2 O s 41 -0.145935 2 O py
# 9 -0.144611 1 O pz 60 -0.144802 3 H s
# 13 -0.138349 1 O pz 33 -0.124691 2 O py
#
# Vector 10 Occ=0.000000D+00 E=-2.564720D-02
# MO Center= 1.1D+00, 5.7D-01, -1.1D+00, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.066498 3 H s 43 -0.784390 2 O s
# 61 0.646492 3 H s 35 -0.196855 2 O s
# 39 -0.196792 2 O s 45 -0.167725 2 O py
# 41 -0.126043 2 O py 60 0.118192 3 H s
# 37 -0.109210 2 O py 10 0.101649 1 O s
#
# Vector 11 Occ=0.000000D+00 E= 4.602468D-02
# MO Center= -2.2D-01, 3.6D-01, 1.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.342235 2 O s 14 2.260762 1 O s
# 44 0.959497 2 O px 46 -0.856709 2 O pz
# 15 0.806316 1 O px 17 -0.708177 1 O pz
# 16 -0.701131 1 O py 45 -0.682311 2 O py
# 10 0.543915 1 O s 62 -0.540059 3 H s
#
# Vector 12 Occ=0.000000D+00 E= 1.058109D-01
# MO Center= 8.0D-01, -1.7D-01, -7.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.708003 3 H s 43 -1.437379 2 O s
# 62 -1.127560 3 H s 44 -0.451560 2 O px
# 46 0.449112 2 O pz 41 -0.393061 2 O py
# 39 -0.312981 2 O s 16 0.266915 1 O py
# 60 0.241175 3 H s 42 0.216141 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.297036D-01
# MO Center= 1.7D-01, -1.7D-01, -1.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.665273 2 O pz 44 0.637557 2 O px
# 17 0.299663 1 O pz 15 0.287178 1 O px
# 42 -0.267993 2 O pz 40 -0.256828 2 O px
# 13 -0.175357 1 O pz 11 -0.168052 1 O px
# 38 -0.078362 2 O pz 36 -0.075097 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.393360D-01
# MO Center= 2.2D-01, -2.8D-01, -1.9D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.564194 1 O s 61 1.507636 3 H s
# 62 -1.338007 3 H s 39 -1.166863 2 O s
# 10 -1.000521 1 O s 45 -0.886632 2 O py
# 46 0.243484 2 O pz 44 -0.168898 2 O px
# 11 0.162840 1 O px 13 -0.158911 1 O pz
#
# Vector 15 Occ=0.000000D+00 E= 1.629725D-01
# MO Center= 1.4D-02, 3.5D-01, -4.6D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.462483 2 O s 14 -2.076616 1 O s
# 61 -1.364055 3 H s 45 1.251570 2 O py
# 16 0.957474 1 O py 44 -0.813697 2 O px
# 46 0.664578 2 O pz 39 -0.625790 2 O s
# 15 -0.615767 1 O px 17 0.501969 1 O pz
#
# Vector 16 Occ=0.000000D+00 E= 1.883486D-01
# MO Center= -4.9D-01, 2.0D-02, 4.7D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.362053 2 O s 15 -1.327891 1 O px
# 17 1.247794 1 O pz 14 -0.914123 1 O s
# 46 -0.854643 2 O pz 45 0.844172 2 O py
# 44 0.810705 2 O px 61 -0.627175 3 H s
# 62 -0.551990 3 H s 39 -0.366307 2 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.012392D-01
# MO Center= -2.6D-02, -7.9D-02, 3.2D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.732263 1 O s 45 -1.191852 2 O py
# 44 0.978424 2 O px 17 -0.953889 1 O pz
# 16 0.917279 1 O py 15 0.907261 1 O px
# 62 -0.849234 3 H s 46 -0.827955 2 O pz
# 61 -0.706468 3 H s 43 -0.605685 2 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.014804D-01
# MO Center= -2.7D-01, 1.6D-01, 2.4D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.285403 1 O pz 15 1.231837 1 O px
# 46 -1.130836 2 O pz 44 -1.083735 2 O px
# 13 -0.276747 1 O pz 11 -0.265214 1 O px
# 42 0.218223 2 O pz 40 0.209134 2 O px
# 16 0.118326 1 O py 45 -0.104095 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.188803D-01
# MO Center= 3.1D-01, -1.3D-01, -2.9D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.582495 2 O s 61 -5.326019 3 H s
# 45 3.512828 2 O py 14 -1.719271 1 O s
# 39 -1.364734 2 O s 46 -1.221482 2 O pz
# 44 0.937137 2 O px 16 -0.894145 1 O py
# 10 -0.757873 1 O s 62 -0.532124 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.137403D-01
# MO Center= -2.0D-01, -2.5D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.333695 2 O s 14 17.627854 1 O s
# 15 4.136275 1 O px 44 3.970934 2 O px
# 17 -3.667713 1 O pz 45 -3.510014 2 O py
# 46 -3.482366 2 O pz 16 -3.217871 1 O py
# 10 -2.377931 1 O s 39 2.124666 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.774462D-01
# MO Center= 9.6D-01, 4.2D-01, -9.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 5.016607 3 H s 60 -1.772066 3 H s
# 14 -1.727764 1 O s 46 1.169915 2 O pz
# 44 -1.144436 2 O px 62 -0.937542 3 H s
# 45 -0.794689 2 O py 16 0.561019 1 O py
# 39 -0.561081 2 O s 15 -0.423735 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.427798D-01
# MO Center= 7.7D-01, 2.1D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.856378 3 H pz 66 0.820700 3 H px
# 42 -0.267925 2 O pz 46 -0.266436 2 O pz
# 40 -0.256762 2 O px 44 -0.255336 2 O px
# 17 0.088309 1 O pz 25 0.088647 1 O dxy
# 28 0.086724 1 O dyz 15 0.084630 1 O px
#
# Vector 23 Occ=0.000000D+00 E= 6.806789D-01
# MO Center= 6.3D-01, 2.8D-01, -6.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.735898 1 O s 43 1.382352 2 O s
# 39 -1.221696 2 O s 14 -1.187261 1 O s
# 41 -0.969665 2 O py 66 -0.790786 3 H px
# 60 0.701780 3 H s 68 0.699526 3 H pz
# 67 0.633440 3 H py 15 -0.628603 1 O px
#
# Vector 24 Occ=0.000000D+00 E= 8.356028D-01
# MO Center= -8.2D-02, -5.4D-01, 1.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.355820 1 O s 14 -2.948074 1 O s
# 60 2.500882 3 H s 43 2.179675 2 O s
# 41 -1.900485 2 O py 42 1.446931 2 O pz
# 39 -1.356387 2 O s 40 -1.327271 2 O px
# 6 -1.263944 1 O s 67 -1.118485 3 H py
#
# Vector 25 Occ=0.000000D+00 E= 8.802133D-01
# MO Center= -3.0D-01, 2.0D-01, 2.7D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.153584 2 O s 60 -2.631454 3 H s
# 41 2.605073 2 O py 43 -2.441687 2 O s
# 10 1.987062 1 O s 45 -1.324618 2 O py
# 61 1.262871 3 H s 6 -1.167312 1 O s
# 35 -1.172315 2 O s 11 -1.111397 1 O px
#
# Vector 26 Occ=0.000000D+00 E= 9.014687D-01
# MO Center= 6.2D-01, -4.3D-01, -5.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.468702 2 O s 43 -4.486463 2 O s
# 35 -1.631966 2 O s 40 1.561863 2 O px
# 42 -1.467502 2 O pz 14 1.303185 1 O s
# 10 1.278630 1 O s 61 1.283469 3 H s
# 60 -1.153685 3 H s 53 -0.857148 2 O dxx
#
# Vector 27 Occ=0.000000D+00 E= 9.382064D-01
# MO Center= 1.2D-02, -1.1D-01, -8.9D-04, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 0.870725 2 O pz 40 0.834448 2 O px
# 13 0.638076 1 O pz 11 0.611492 1 O px
# 38 -0.454540 2 O pz 36 -0.435603 2 O px
# 9 -0.389612 1 O pz 7 -0.373380 1 O px
# 46 -0.369979 2 O pz 44 -0.354565 2 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.015769D+00
# MO Center= -1.5D-01, 1.8D-02, 1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.200783 3 H s 41 1.168809 2 O py
# 45 -1.073603 2 O py 43 -0.967366 2 O s
# 11 0.794787 1 O px 13 -0.700767 1 O pz
# 12 -0.661379 1 O py 39 0.658671 2 O s
# 60 -0.598416 3 H s 16 0.579980 1 O py
#
# Vector 29 Occ=0.000000D+00 E= 1.015904D+00
# MO Center= -1.4D-01, 2.5D-02, 1.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.118830 1 O pz 11 1.072203 1 O px
# 42 -1.041446 2 O pz 40 -0.998052 2 O px
# 17 -0.767210 1 O pz 15 -0.735239 1 O px
# 46 0.704436 2 O pz 44 0.675086 2 O px
# 9 -0.439534 1 O pz 7 -0.421215 1 O px
#
# Vector 30 Occ=0.000000D+00 E= 1.027915D+00
# MO Center= -3.7D-01, 5.8D-01, 3.0D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.729455 1 O s 43 -3.431803 2 O s
# 10 -2.724024 1 O s 39 2.714919 2 O s
# 12 -1.119866 1 O py 13 1.087142 1 O pz
# 15 1.075907 1 O px 45 -1.073721 2 O py
# 17 -1.055057 1 O pz 11 -1.026827 1 O px
#
# Vector 31 Occ=0.000000D+00 E= 1.076984D+00
# MO Center= -2.0D-01, -2.9D-01, 2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.840536 2 O s 14 10.214685 1 O s
# 39 8.074668 2 O s 10 -7.908379 1 O s
# 44 2.252045 2 O px 15 2.199662 1 O px
# 35 -2.060271 2 O s 6 2.006451 1 O s
# 16 -1.976623 1 O py 46 -1.980675 2 O pz
#
# Vector 32 Occ=0.000000D+00 E= 1.232916D+00
# MO Center= 5.8D-01, 2.6D-01, -5.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.158487 3 H s 67 -1.405309 3 H py
# 10 -1.112473 1 O s 43 -1.015275 2 O s
# 68 0.994512 3 H pz 60 0.967353 3 H s
# 66 -0.902751 3 H px 39 -0.889503 2 O s
# 45 -0.645015 2 O py 37 -0.562179 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.249945D+00
# MO Center= -5.7D-02, -2.3D-02, 5.7D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.545364 2 O dyz 24 0.496251 1 O dxx
# 29 -0.475949 1 O dzz 54 0.448177 2 O dxy
# 53 -0.426570 2 O dxx 58 0.379580 2 O dzz
# 28 -0.264344 1 O dyz 13 -0.179472 1 O pz
# 11 -0.171996 1 O px 25 -0.163670 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.407087D+00
# MO Center= -3.0D-01, 2.4D-01, 2.7D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 1.011166 1 O dxy 28 0.996486 1 O dyz
# 29 -0.354323 1 O dzz 68 -0.343948 3 H pz
# 66 -0.329619 3 H px 54 0.325213 2 O dxy
# 57 0.289547 2 O dyz 58 -0.274101 2 O dzz
# 42 0.272030 2 O pz 24 0.259585 1 O dxx
#
# Vector 35 Occ=0.000000D+00 E= 1.474513D+00
# MO Center= 2.8D-03, 4.1D-02, -6.5D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.429905 3 H s 39 -1.219149 2 O s
# 67 -0.988904 3 H py 42 0.902103 2 O pz
# 40 -0.897503 2 O px 27 -0.637562 1 O dyy
# 10 -0.583467 1 O s 56 0.545015 2 O dyy
# 41 -0.456141 2 O py 29 0.399819 1 O dzz
#
# Vector 36 Occ=0.000000D+00 E= 1.538080D+00
# MO Center= -8.3D-02, 3.3D-01, 4.9D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 -1.821724 3 H s 39 1.695628 2 O s
# 26 -1.060839 1 O dxz 28 -0.711655 1 O dyz
# 66 0.711451 3 H px 68 -0.706200 3 H pz
# 41 0.603183 2 O py 25 0.524715 1 O dxy
# 10 -0.487387 1 O s 43 0.470616 2 O s
#
# Vector 37 Occ=0.000000D+00 E= 1.751929D+00
# MO Center= 3.2D-01, -1.5D-01, -2.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.128327 2 O dxy 57 1.071589 2 O dyz
# 58 -0.604233 2 O dzz 68 -0.567324 3 H pz
# 66 -0.543688 3 H px 53 0.500462 2 O dxx
# 25 -0.435364 1 O dxy 28 -0.413137 1 O dyz
# 42 0.345893 2 O pz 40 0.331482 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.931330D+00
# MO Center= 6.0D-02, -4.3D-02, -5.3D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.707105 2 O s 55 -1.136405 2 O dxz
# 35 -0.808611 2 O s 40 -0.656193 2 O px
# 54 -0.656309 2 O dxy 60 0.657932 3 H s
# 61 -0.634117 3 H s 25 -0.597073 1 O dxy
# 42 0.592198 2 O pz 28 0.567231 1 O dyz
#
# Vector 39 Occ=0.000000D+00 E= 2.124571D+00
# MO Center= -6.9D-02, -4.5D-03, 6.7D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.817190 1 O dxx 53 0.779170 2 O dxx
# 29 -0.757615 1 O dzz 57 -0.743643 2 O dyz
# 28 -0.716900 1 O dyz 58 -0.716792 2 O dzz
# 54 -0.574570 2 O dxy 25 -0.541694 1 O dxy
# 42 -0.529699 2 O pz 13 0.507136 1 O pz
#
# Vector 40 Occ=0.000000D+00 E= 2.128383D+00
# MO Center= 2.5D-01, -2.0D-01, -2.3D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.263146 2 O s 60 -5.603919 3 H s
# 41 3.415601 2 O py 43 -2.101602 2 O s
# 61 1.505218 3 H s 42 -1.389618 2 O pz
# 68 -1.374577 3 H pz 66 1.325507 3 H px
# 10 -1.285690 1 O s 67 1.132887 3 H py
#
# Vector 41 Occ=0.000000D+00 E= 2.219761D+00
# MO Center= 1.9D-01, -9.3D-02, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.247358 2 O s 60 -5.155873 3 H s
# 41 1.926775 2 O py 43 -1.788913 2 O s
# 67 1.722177 3 H py 55 -1.574056 2 O dxz
# 57 -1.292865 2 O dyz 54 1.268223 2 O dxy
# 42 -1.166965 2 O pz 68 -1.096162 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.453148D+00
# MO Center= -2.4D-02, 1.7D-01, 7.5D-03, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.400712 2 O s 10 -5.590347 1 O s
# 14 3.859932 1 O s 43 -3.855585 2 O s
# 11 -2.050644 1 O px 13 1.827195 1 O pz
# 40 -1.719897 2 O px 26 1.697773 1 O dxz
# 55 -1.632386 2 O dxz 41 1.618193 2 O py
#
# Vector 43 Occ=0.000000D+00 E= 2.628374D+00
# MO Center= 5.0D-01, -5.3D-02, -4.8D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.659742 1 O s 54 1.480143 2 O dxy
# 40 1.460717 2 O px 57 -1.404540 2 O dyz
# 42 -1.320723 2 O pz 11 1.088600 1 O px
# 59 -1.086761 3 H s 60 1.016699 3 H s
# 14 -1.008044 1 O s 61 -0.993311 3 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.893827D+00
# MO Center= -3.8D-01, 2.5D-01, 3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.214796 1 O s 14 -2.996316 1 O s
# 39 2.147120 2 O s 24 -2.122098 1 O dxx
# 29 -2.127472 1 O dzz 27 -2.101419 1 O dyy
# 43 0.988476 2 O s 60 -0.833111 3 H s
# 56 -0.747810 2 O dyy 58 -0.732093 2 O dzz
#
# Vector 45 Occ=0.000000D+00 E= 3.049534D+00
# MO Center= 2.9D-01, -2.5D-01, -2.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.877564 2 O s 43 -5.915599 2 O s
# 10 -4.457486 1 O s 14 4.401902 1 O s
# 56 -2.219232 2 O dyy 58 -2.214165 2 O dzz
# 53 -2.195598 2 O dxx 61 1.381925 3 H s
# 27 1.123209 1 O dyy 35 -1.102023 2 O s
#
# Vector 46 Occ=0.000000D+00 E= 3.671387D+00
# MO Center= 8.2D-01, 3.0D-01, -8.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890214 3 H pz 63 0.853126 3 H px
# 68 -0.492238 3 H pz 66 -0.471730 3 H px
# 54 -0.159545 2 O dxy 46 0.142707 2 O pz
# 57 -0.143224 2 O dyz 44 0.136761 2 O px
# 58 0.128383 2 O dzz 38 0.121083 2 O pz
#
# Vector 47 Occ=0.000000D+00 E= 3.834502D+00
# MO Center= 7.7D-01, 2.8D-01, -7.6D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.990633 3 H py 63 -0.602160 3 H px
# 67 -0.585076 3 H py 43 0.488763 2 O s
# 65 0.485876 3 H pz 39 -0.470239 2 O s
# 14 -0.379254 1 O s 55 -0.371540 2 O dxz
# 66 0.351608 3 H px 12 0.335557 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.053098D+00
# MO Center= 7.0D-01, 1.1D-01, -6.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.370312 3 H s 39 -1.107336 2 O s
# 14 -0.983052 1 O s 60 -0.801174 3 H s
# 57 -0.780531 2 O dyz 64 0.766984 3 H py
# 54 0.720775 2 O dxy 65 -0.719260 3 H pz
# 10 0.693118 1 O s 63 0.676851 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.694344D+00
# MO Center= -3.6D-02, -3.3D-02, 3.7D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.732177 1 O px 37 0.716606 2 O py
# 41 -0.688429 2 O py 36 -0.661164 2 O px
# 9 -0.656162 1 O pz 33 -0.602260 2 O py
# 3 -0.585715 1 O px 38 0.567649 2 O pz
# 5 0.524526 1 O pz 32 0.509361 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.762568D+00
# MO Center= -8.7D-02, 1.3D-02, 8.2D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.806901 1 O pz 7 0.773283 1 O px
# 38 0.734532 2 O pz 36 0.703930 2 O px
# 5 -0.671705 1 O pz 3 -0.643721 1 O px
# 34 -0.611665 2 O pz 32 -0.586181 2 O px
# 13 -0.419476 1 O pz 11 -0.402000 1 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.904110D+00
# MO Center= -4.7D-01, 3.0D-01, 4.2D-01, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.362260 1 O py 4 -1.122308 1 O py
# 12 -0.807986 1 O py 9 -0.544321 1 O pz
# 5 0.446065 1 O pz 7 0.437124 1 O px
# 3 -0.357647 1 O px 16 0.346599 1 O py
# 13 0.299006 1 O pz 39 -0.291526 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.931931D+00
# MO Center= -1.4D-02, -4.2D-02, 1.8D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.823927 2 O pz 36 0.789601 2 O px
# 9 -0.760598 1 O pz 7 -0.728910 1 O px
# 34 -0.673367 2 O pz 32 -0.645313 2 O px
# 5 0.622626 1 O pz 3 0.596686 1 O px
# 42 -0.557854 2 O pz 40 -0.534613 2 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.651425D+00
# MO Center= 3.8D-01, -1.2D-01, -3.5D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.682963 3 H s 37 1.658012 2 O py
# 33 -1.063786 2 O py 55 -0.865156 2 O dxz
# 56 0.694864 2 O dyy 57 -0.672506 2 O dyz
# 54 0.568871 2 O dxy 38 -0.561131 2 O pz
# 64 0.508845 3 H py 67 0.489821 3 H py
#
# Vector 54 Occ=0.000000D+00 E= 6.196945D+00
# MO Center= 3.2D-02, -3.9D-02, -2.8D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.205247 2 O px 38 -1.137408 2 O pz
# 54 1.072368 2 O dxy 57 -1.038874 2 O dyz
# 7 0.908979 1 O px 26 -0.813792 1 O dxz
# 9 -0.804126 1 O pz 60 -0.737305 3 H s
# 8 -0.727600 1 O py 32 -0.730258 2 O px
#
# Vector 55 Occ=0.000000D+00 E= 6.596816D+00
# MO Center= -3.4D-01, 2.1D-01, 3.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 1.054168 1 O dxy 22 1.003928 1 O dyz
# 23 -0.550192 1 O dzz 48 0.513028 2 O dxy
# 51 0.505659 2 O dyz 25 -0.479453 1 O dxy
# 28 -0.457476 1 O dyz 18 0.453108 1 O dxx
# 29 0.245719 1 O dzz 54 -0.232951 2 O dxy
#
# Vector 56 Occ=0.000000D+00 E= 6.650793D+00
# MO Center= -4.8D-01, 3.1D-01, 4.3D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.223594 1 O dxz 21 -0.778739 1 O dyy
# 26 -0.624172 1 O dxz 22 0.620324 1 O dyz
# 23 0.397302 1 O dzz 18 0.388334 1 O dxx
# 27 0.356202 1 O dyy 60 -0.324787 3 H s
# 19 -0.303218 1 O dxy 43 0.292909 2 O s
#
# Vector 57 Occ=0.000000D+00 E= 6.711900D+00
# MO Center= 1.7D-02, -7.0D-02, -9.6D-03, r^2= 7.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.874993 2 O dyz 48 0.751990 2 O dxy
# 22 -0.719469 1 O dyz 19 -0.612400 1 O dxy
# 47 -0.506468 2 O dxx 18 0.448487 1 O dxx
# 52 0.429557 2 O dzz 57 -0.425509 2 O dyz
# 23 -0.385520 1 O dzz 54 -0.371256 2 O dxy
#
# Vector 58 Occ=0.000000D+00 E= 6.777752D+00
# MO Center= 2.7D-01, -2.7D-01, -2.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.859124 2 O dzz 47 0.803880 2 O dxx
# 48 0.652310 2 O dxy 58 0.544816 2 O dzz
# 51 0.520998 2 O dyz 53 -0.513212 2 O dxx
# 22 -0.502111 1 O dyz 19 -0.488469 1 O dxy
# 54 -0.378291 2 O dxy 28 0.355445 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.800796D+00
# MO Center= -1.6D-01, 6.4D-02, 1.4D-01, r^2= 7.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.851086 2 O dyz 48 0.774430 2 O dxy
# 18 -0.755972 1 O dxx 23 0.720687 1 O dzz
# 57 -0.611764 2 O dyz 54 -0.542661 2 O dxy
# 24 0.529903 1 O dxx 29 -0.503345 1 O dzz
# 22 0.449627 1 O dyz 28 -0.334824 1 O dyz
#
# Vector 60 Occ=0.000000D+00 E= 6.829520D+00
# MO Center= -2.9D-01, 1.8D-01, 2.6D-01, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.953599 1 O dxz 21 0.688912 1 O dyy
# 19 -0.652850 1 O dxy 26 -0.538887 1 O dxz
# 22 0.521440 1 O dyz 50 -0.522098 2 O dyy
# 27 -0.410284 1 O dyy 23 -0.358019 1 O dzz
# 18 -0.343253 1 O dxx 25 0.329418 1 O dxy
#
# Vector 61 Occ=0.000000D+00 E= 6.928369D+00
# MO Center= 3.4D-02, -7.4D-02, -2.6D-02, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.961843 1 O s 39 -1.824394 2 O s
# 14 -1.151258 1 O s 43 1.082784 2 O s
# 49 -1.009153 2 O dxz 55 1.003878 2 O dxz
# 25 -0.943972 1 O dxy 19 0.904555 1 O dxy
# 28 0.812969 1 O dyz 22 -0.783035 1 O dyz
#
# Vector 62 Occ=0.000000D+00 E= 6.959467D+00
# MO Center= 2.3D-01, -2.4D-01, -2.0D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.209706 2 O s 10 -2.328007 1 O s
# 43 -1.406942 2 O s 14 1.315581 1 O s
# 41 1.275463 2 O py 49 1.009109 2 O dxz
# 55 -0.952702 2 O dxz 60 -0.893177 3 H s
# 54 -0.861032 2 O dxy 11 -0.834723 1 O px
#
# Vector 63 Occ=0.000000D+00 E= 7.093843D+00
# MO Center= 5.7D-02, -9.0D-02, -4.7D-02, r^2= 8.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.421544 2 O dxz 60 -1.103283 3 H s
# 39 0.994697 2 O s 55 -0.837951 2 O dxz
# 19 0.744158 1 O dxy 20 0.726120 1 O dxz
# 22 -0.677521 1 O dyz 26 -0.650365 1 O dxz
# 10 0.636648 1 O s 51 0.552601 2 O dyz
#
# Vector 64 Occ=0.000000D+00 E= 7.402791D+00
# MO Center= 1.5D-01, -1.7D-01, -1.2D-01, r^2= 7.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.358115 2 O s 60 -1.864416 3 H s
# 51 1.223647 2 O dyz 48 -1.178720 2 O dxy
# 57 -1.127435 2 O dyz 54 1.067167 2 O dxy
# 41 0.973228 2 O py 43 -0.817554 2 O s
# 20 -0.809727 1 O dxz 42 -0.698322 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.717690D+01
# MO Center= -1.6D-01, 6.7D-02, 1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.378042 1 O s 35 4.975636 2 O s
# 10 3.491152 1 O s 39 2.680428 2 O s
# 18 -2.574664 1 O dxx 21 -2.576131 1 O dyy
# 23 -2.572782 1 O dzz 47 -1.997341 2 O dxx
# 50 -2.005968 2 O dyy 52 -1.996068 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.750819D+01
# MO Center= 5.2D-02, -1.0D-01, -4.1D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.208106 2 O s 6 -4.806974 1 O s
# 39 4.673333 2 O s 10 -3.827261 1 O s
# 43 -3.125495 2 O s 14 2.694125 1 O s
# 47 -2.622434 2 O dxx 50 -2.621690 2 O dyy
# 52 -2.621861 2 O dzz 53 -2.052161 2 O dxx
#
# Vector 67 Occ=0.000000D+00 E= 6.500542D+01
# MO Center= -2.1D-01, 1.1D-01, 1.9D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.405794 1 O s 2 -3.441220 1 O s
# 10 3.402562 1 O s 35 3.039502 2 O s
# 31 -2.348182 2 O s 1 2.210465 1 O s
# 39 2.194106 2 O s 18 -1.778167 1 O dxx
# 21 -1.783225 1 O dyy 23 -1.779145 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.644692D+01
# MO Center= 1.1D-01, -1.5D-01, -8.7D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.717689 2 O s 35 4.437922 2 O s
# 31 -3.551268 2 O s 10 -3.532281 1 O s
# 43 -3.366004 2 O s 6 -2.995896 1 O s
# 14 2.817800 1 O s 2 2.424823 1 O s
# 30 2.233738 2 O s 47 -1.912221 2 O dxx
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.925811D+01
# MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552737 2 O s 31 0.463816 2 O s
# 39 0.027242 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.920662D+01
# MO Center= -4.8D-01, 3.1D-01, 4.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552839 1 O s 2 0.464169 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.185820D+00
# MO Center= 1.0D-01, -3.9D-02, -9.5D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.455304 2 O s 6 0.316552 1 O s
# 39 0.224955 2 O s 10 0.148777 1 O s
# 31 -0.149225 2 O s 2 -0.105072 1 O s
# 30 -0.096922 2 O s 37 0.083997 2 O py
# 1 -0.068487 1 O s 59 0.067501 3 H s
#
# Vector 4 Occ=1.000000D+00 E=-8.463203D-01
# MO Center= 6.2D-02, 4.9D-02, -6.4D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.459398 1 O s 10 0.330129 1 O s
# 35 -0.328478 2 O s 39 -0.246272 2 O s
# 2 -0.148817 1 O s 36 -0.119616 2 O px
# 38 0.116301 2 O pz 59 -0.108544 3 H s
# 31 0.105803 2 O s 60 -0.098015 3 H s
#
# Vector 5 Occ=1.000000D+00 E=-5.639229D-01
# MO Center= 7.3D-02, 1.7D-02, -7.2D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.228833 1 O s 6 0.195032 1 O s
# 60 0.192126 3 H s 39 -0.190907 2 O s
# 38 -0.185793 2 O pz 8 0.184034 1 O py
# 36 0.176849 2 O px 37 0.177188 2 O py
# 35 -0.171270 2 O s 59 0.131477 3 H s
#
# Vector 6 Occ=1.000000D+00 E=-4.805662D-01
# MO Center= -1.0D-02, -1.6D-01, 2.5D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.301617 2 O py 41 0.224916 2 O py
# 33 0.205411 2 O py 7 0.196044 1 O px
# 10 -0.188192 1 O s 9 -0.186843 1 O pz
# 39 -0.171452 2 O s 6 -0.140976 1 O s
# 11 0.136768 1 O px 3 0.132820 1 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.299424D-01
# MO Center= 1.5D-01, -1.5D-01, -1.3D-01, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.266966 2 O pz 36 0.255844 2 O px
# 42 0.229733 2 O pz 40 0.220161 2 O px
# 34 0.181280 2 O pz 32 0.173728 2 O px
# 9 0.150499 1 O pz 7 0.144229 1 O px
# 13 0.126359 1 O pz 11 0.121095 1 O px
#
# Vector 8 Occ=1.000000D+00 E=-2.938379D-01
# MO Center= -3.0D-01, 2.0D-01, 2.7D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.381292 1 O py 12 0.352461 1 O py
# 4 0.264122 1 O py 37 -0.171889 2 O py
# 39 0.148365 2 O s 60 -0.146301 3 H s
# 9 -0.144668 1 O pz 13 -0.142838 1 O pz
# 41 -0.142467 2 O py 33 -0.120238 2 O py
#
# Vector 9 Occ=0.000000D+00 E=-1.369082D-01
# MO Center= -2.4D-01, 1.4D-01, 2.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 0.288855 1 O pz 11 0.276821 1 O px
# 9 0.274877 1 O pz 7 0.263425 1 O px
# 42 -0.194454 2 O pz 38 -0.190613 2 O pz
# 5 0.189201 1 O pz 40 -0.186352 2 O px
# 36 -0.182672 2 O px 3 0.181318 1 O px
#
# Vector 10 Occ=0.000000D+00 E=-2.381038D-02
# MO Center= 1.1D+00, 5.9D-01, -1.2D+00, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.093880 3 H s 43 -0.771406 2 O s
# 61 0.645474 3 H s 35 -0.188458 2 O s
# 39 -0.177167 2 O s 45 -0.159984 2 O py
# 41 -0.117581 2 O py 60 0.111138 3 H s
# 14 -0.107952 1 O s 37 -0.102217 2 O py
#
# Vector 11 Occ=0.000000D+00 E= 5.795172D-02
# MO Center= -2.5D-01, 3.9D-01, 2.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.763402 2 O s 14 2.599648 1 O s
# 44 1.072628 2 O px 46 -0.955008 2 O pz
# 15 0.918097 1 O px 17 -0.806760 1 O pz
# 16 -0.793903 1 O py 45 -0.792221 2 O py
# 10 0.553412 1 O s 62 -0.551415 3 H s
#
# Vector 12 Occ=0.000000D+00 E= 1.071390D-01
# MO Center= 8.3D-01, -1.8D-01, -7.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.711014 3 H s 43 -1.321380 2 O s
# 62 -1.121565 3 H s 44 -0.500796 2 O px
# 46 0.493527 2 O pz 41 -0.400615 2 O py
# 39 -0.329714 2 O s 16 0.303855 1 O py
# 60 0.232729 3 H s 42 0.206102 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.375426D-01
# MO Center= 2.5D-01, -2.2D-01, -2.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.729248 2 O pz 44 0.698866 2 O px
# 42 -0.290052 2 O pz 40 -0.277967 2 O px
# 17 0.235930 1 O pz 15 0.226101 1 O px
# 13 -0.190312 1 O pz 11 -0.182383 1 O px
# 38 -0.079167 2 O pz 36 -0.075869 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.415769D-01
# MO Center= 2.3D-01, -3.4D-01, -1.9D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.677454 1 O s 61 1.593919 3 H s
# 62 -1.323537 3 H s 39 -1.134505 2 O s
# 10 -1.009126 1 O s 45 -0.981905 2 O py
# 46 0.223054 2 O pz 43 -0.172968 2 O s
# 11 0.141382 1 O px 13 -0.141104 1 O pz
#
# Vector 15 Occ=0.000000D+00 E= 1.730573D-01
# MO Center= 5.6D-02, 3.9D-01, -9.0D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.349627 2 O s 14 -1.604621 1 O s
# 61 -1.528128 3 H s 45 1.144507 2 O py
# 16 0.876074 1 O py 39 -0.751220 2 O s
# 44 -0.699133 2 O px 46 0.564643 2 O pz
# 12 -0.503377 1 O py 40 0.473680 2 O px
#
# Vector 16 Occ=0.000000D+00 E= 1.891119D-01
# MO Center= -5.3D-01, 4.0D-02, 5.1D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.645720 2 O s 15 -1.328293 1 O px
# 17 1.238099 1 O pz 14 -0.915342 1 O s
# 45 0.883322 2 O py 46 -0.842592 2 O pz
# 44 0.794368 2 O px 61 -0.762963 3 H s
# 62 -0.613414 3 H s 39 -0.481512 2 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.035588D-01
# MO Center= -7.7D-02, -1.4D-01, 8.7D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.883907 1 O s 45 -1.477494 2 O py
# 43 -1.273649 2 O s 17 -1.034809 1 O pz
# 15 0.991051 1 O px 16 0.923839 1 O py
# 44 0.903885 2 O px 62 -0.781010 3 H s
# 46 -0.730211 2 O pz 10 -0.563705 1 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.140933D-01
# MO Center= -3.4D-01, 2.1D-01, 3.1D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.310305 1 O pz 15 1.255714 1 O px
# 46 -1.098730 2 O pz 44 -1.052953 2 O px
# 13 -0.341772 1 O pz 11 -0.327533 1 O px
# 42 0.228610 2 O pz 40 0.219085 2 O px
# 16 0.120625 1 O py 45 -0.101146 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.203041D-01
# MO Center= 3.3D-01, -1.0D-01, -3.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.468178 2 O s 61 -5.291041 3 H s
# 45 3.400400 2 O py 14 -1.566189 1 O s
# 39 -1.336110 2 O s 46 -1.264440 2 O pz
# 44 0.992764 2 O px 16 -0.861517 1 O py
# 10 -0.803233 1 O s 62 -0.576208 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.163574D-01
# MO Center= -2.1D-01, -2.3D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.328292 2 O s 14 17.662145 1 O s
# 15 4.137742 1 O px 44 3.974739 2 O px
# 17 -3.669054 1 O pz 45 -3.505112 2 O py
# 46 -3.486464 2 O pz 16 -3.218580 1 O py
# 10 -2.442367 1 O s 39 2.150996 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.792059D-01
# MO Center= 9.6D-01, 4.1D-01, -9.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 5.004694 3 H s 14 -1.765879 1 O s
# 60 -1.769182 3 H s 46 1.175966 2 O pz
# 44 -1.151519 2 O px 62 -0.932613 3 H s
# 45 -0.786684 2 O py 16 0.568192 1 O py
# 39 -0.562990 2 O s 15 -0.429659 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.468419D-01
# MO Center= 7.7D-01, 2.1D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.861285 3 H pz 66 0.825402 3 H px
# 42 -0.286287 2 O pz 40 -0.274359 2 O px
# 46 -0.254698 2 O pz 44 -0.244087 2 O px
# 25 0.085244 1 O dxy 28 0.083234 1 O dyz
# 17 0.082431 1 O pz 13 0.079427 1 O pz
#
# Vector 23 Occ=0.000000D+00 E= 6.809074D-01
# MO Center= 6.3D-01, 2.8D-01, -6.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.727874 1 O s 43 1.355252 2 O s
# 39 -1.205568 2 O s 14 -1.165076 1 O s
# 41 -0.966685 2 O py 66 -0.791237 3 H px
# 60 0.697366 3 H s 68 0.699532 3 H pz
# 67 0.638068 3 H py 15 -0.622539 1 O px
#
# Vector 24 Occ=0.000000D+00 E= 8.396783D-01
# MO Center= -4.6D-02, -5.8D-01, 9.7D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.148291 1 O s 14 -2.687043 1 O s
# 60 2.611037 3 H s 43 2.051081 2 O s
# 41 -1.987815 2 O py 39 -1.493290 2 O s
# 42 1.495915 2 O pz 40 -1.369995 2 O px
# 6 -1.183995 1 O s 67 -1.158215 3 H py
#
# Vector 25 Occ=0.000000D+00 E= 8.863426D-01
# MO Center= -2.9D-01, 2.2D-01, 2.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.359501 2 O s 43 -2.657648 2 O s
# 41 2.569636 2 O py 60 -2.582344 3 H s
# 10 2.038238 1 O s 45 -1.351324 2 O py
# 61 1.309938 3 H s 35 -1.270078 2 O s
# 6 -1.202044 1 O s 11 -1.103453 1 O px
#
# Vector 26 Occ=0.000000D+00 E= 9.064089D-01
# MO Center= 6.1D-01, -4.4D-01, -5.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.361923 2 O s 39 4.305651 2 O s
# 35 -1.596226 2 O s 40 1.566757 2 O px
# 42 -1.466384 2 O pz 14 1.274886 1 O s
# 10 1.253705 1 O s 61 1.231041 3 H s
# 60 -1.094096 3 H s 11 0.849176 1 O px
#
# Vector 27 Occ=0.000000D+00 E= 9.720194D-01
# MO Center= 1.9D-01, -2.6D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 1.055282 2 O pz 40 1.011316 2 O px
# 38 -0.528782 2 O pz 36 -0.506751 2 O px
# 46 -0.500188 2 O pz 44 -0.479349 2 O px
# 13 0.397952 1 O pz 11 0.381372 1 O px
# 9 -0.311098 1 O pz 7 -0.298137 1 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.022163D+00
# MO Center= -1.7D-01, 3.0D-02, 1.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.219237 3 H s 41 1.170212 2 O py
# 43 -1.087756 2 O s 45 -1.087825 2 O py
# 11 0.803590 1 O px 13 -0.710450 1 O pz
# 39 0.689430 2 O s 12 -0.648064 1 O py
# 60 -0.598065 3 H s 16 0.549573 1 O py
#
# Vector 29 Occ=0.000000D+00 E= 1.036459D+00
# MO Center= -3.7D-01, 5.9D-01, 3.0D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.644871 1 O s 43 -3.323508 2 O s
# 10 -2.683866 1 O s 39 2.627332 2 O s
# 12 -1.143599 1 O py 13 1.058830 1 O pz
# 15 1.048144 1 O px 45 -1.053134 2 O py
# 17 -1.030258 1 O pz 11 -0.995005 1 O px
#
# Vector 30 Occ=0.000000D+00 E= 1.061067D+00
# MO Center= -3.1D-01, 1.7D-01, 2.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.205130 1 O pz 11 1.154922 1 O px
# 42 -0.844301 2 O pz 40 -0.809125 2 O px
# 17 -0.780373 1 O pz 15 -0.747861 1 O px
# 46 0.604789 2 O pz 44 0.579592 2 O px
# 9 -0.532227 1 O pz 7 -0.510053 1 O px
#
# Vector 31 Occ=0.000000D+00 E= 1.085992D+00
# MO Center= -2.1D-01, -2.9D-01, 2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.825893 2 O s 14 10.252628 1 O s
# 39 8.065835 2 O s 10 -8.018108 1 O s
# 44 2.250707 2 O px 15 2.208297 1 O px
# 6 2.051744 1 O s 35 -2.042366 2 O s
# 16 -1.978119 1 O py 46 -1.980422 2 O pz
#
# Vector 32 Occ=0.000000D+00 E= 1.241309D+00
# MO Center= 6.1D-01, 2.7D-01, -6.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.214175 3 H s 67 -1.430744 3 H py
# 10 -1.224378 1 O s 43 -1.134644 2 O s
# 68 1.028102 3 H pz 60 1.018184 3 H s
# 66 -0.935357 3 H px 39 -0.905637 2 O s
# 45 -0.659227 2 O py 37 -0.560177 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.274809D+00
# MO Center= -5.2D-02, -2.7D-02, 5.2D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.558215 2 O dyz 24 0.484410 1 O dxx
# 29 -0.464350 1 O dzz 54 0.458942 2 O dxy
# 53 -0.435523 2 O dxx 58 0.387417 2 O dzz
# 28 -0.260651 1 O dyz 13 -0.190716 1 O pz
# 11 -0.182771 1 O px 25 -0.162292 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.438187D+00
# MO Center= -2.8D-01, 2.3D-01, 2.5D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 0.997659 1 O dxy 28 0.983013 1 O dyz
# 54 0.362473 2 O dxy 68 -0.356827 3 H pz
# 29 -0.350430 1 O dzz 66 -0.341960 3 H px
# 57 0.324899 2 O dyz 58 -0.294232 2 O dzz
# 42 0.277579 2 O pz 40 0.266014 2 O px
#
# Vector 35 Occ=0.000000D+00 E= 1.481171D+00
# MO Center= 4.9D-02, 2.9D-02, -5.0D-02, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.398477 3 H s 39 -1.039922 2 O s
# 67 -0.929180 3 H py 40 -0.913628 2 O px
# 42 0.911110 2 O pz 27 -0.590652 1 O dyy
# 10 -0.562628 1 O s 56 0.557547 2 O dyy
# 25 0.409582 1 O dxy 54 -0.390459 2 O dxy
#
# Vector 36 Occ=0.000000D+00 E= 1.569206D+00
# MO Center= -1.7D-01, 3.4D-01, 1.3D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.892080 2 O s 61 -1.704056 3 H s
# 26 -1.025363 1 O dxz 28 -0.720634 1 O dyz
# 41 0.666958 2 O py 68 -0.657990 3 H pz
# 66 0.653747 3 H px 10 -0.614899 1 O s
# 14 0.548929 1 O s 25 0.507344 1 O dxy
#
# Vector 37 Occ=0.000000D+00 E= 1.770753D+00
# MO Center= 2.9D-01, -1.4D-01, -2.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.116472 2 O dxy 57 1.060398 2 O dyz
# 58 -0.597532 2 O dzz 68 -0.554402 3 H pz
# 66 -0.531304 3 H px 53 0.494848 2 O dxx
# 25 -0.467879 1 O dxy 28 -0.444750 1 O dyz
# 42 0.338388 2 O pz 40 0.324290 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.944323D+00
# MO Center= 7.3D-02, -4.4D-02, -6.6D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.465151 2 O s 55 -1.103765 2 O dxz
# 60 0.932462 3 H s 35 -0.786093 2 O s
# 61 -0.730857 3 H s 40 -0.717789 2 O px
# 54 -0.692574 2 O dxy 42 0.663168 2 O pz
# 25 -0.574942 1 O dxy 57 0.573044 2 O dyz
#
# Vector 39 Occ=0.000000D+00 E= 2.136232D+00
# MO Center= 2.4D-01, -2.0D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.120108 2 O s 60 -5.450219 3 H s
# 41 3.357811 2 O py 43 -2.022013 2 O s
# 61 1.460789 3 H s 42 -1.354171 2 O pz
# 68 -1.343907 3 H pz 66 1.298145 3 H px
# 10 -1.200332 1 O s 40 1.090484 2 O px
#
# Vector 40 Occ=0.000000D+00 E= 2.156332D+00
# MO Center= -8.1D-02, 4.2D-03, 7.7D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.825544 1 O dxx 53 0.773867 2 O dxx
# 29 -0.765329 1 O dzz 57 -0.738431 2 O dyz
# 28 -0.724543 1 O dyz 58 -0.711920 2 O dzz
# 54 -0.570520 2 O dxy 25 -0.547533 1 O dxy
# 42 -0.526554 2 O pz 13 0.503625 1 O pz
#
# Vector 41 Occ=0.000000D+00 E= 2.224663D+00
# MO Center= 2.0D-01, -9.8D-02, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.358252 2 O s 60 -5.267596 3 H s
# 41 1.992383 2 O py 43 -1.801507 2 O s
# 67 1.741833 3 H py 55 -1.595840 2 O dxz
# 57 -1.307481 2 O dyz 54 1.272941 2 O dxy
# 42 -1.198694 2 O pz 68 -1.125438 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.467409D+00
# MO Center= -3.1D-02, 1.8D-01, 1.4D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.389992 2 O s 10 -5.540394 1 O s
# 14 3.819292 1 O s 43 -3.836166 2 O s
# 11 -2.037256 1 O px 13 1.815598 1 O pz
# 26 1.717380 1 O dxz 40 -1.681645 2 O px
# 41 1.631049 2 O py 55 -1.634859 2 O dxz
#
# Vector 43 Occ=0.000000D+00 E= 2.632043D+00
# MO Center= 5.0D-01, -5.1D-02, -4.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.663193 1 O s 54 1.491966 2 O dxy
# 40 1.475017 2 O px 57 -1.413246 2 O dyz
# 42 -1.331951 2 O pz 11 1.106277 1 O px
# 59 -1.087814 3 H s 14 -1.034450 1 O s
# 60 1.037106 3 H s 61 -1.002866 3 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.918439D+00
# MO Center= -3.4D-01, 2.2D-01, 3.0D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.978253 1 O s 14 -2.759113 1 O s
# 39 2.513415 2 O s 24 -2.058237 1 O dxx
# 29 -2.065197 1 O dzz 27 -2.039016 1 O dyy
# 56 -0.863862 2 O dyy 60 -0.851806 3 H s
# 58 -0.846329 2 O dzz 53 -0.813856 2 O dxx
#
# Vector 45 Occ=0.000000D+00 E= 3.061546D+00
# MO Center= 2.5D-01, -2.3D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.764332 2 O s 43 -5.944973 2 O s
# 10 -4.737306 1 O s 14 4.529801 1 O s
# 56 -2.182773 2 O dyy 58 -2.179599 2 O dzz
# 53 -2.163139 2 O dxx 61 1.346612 3 H s
# 27 1.221529 1 O dyy 24 1.173668 1 O dxx
#
# Vector 46 Occ=0.000000D+00 E= 3.672145D+00
# MO Center= 8.2D-01, 3.0D-01, -8.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890707 3 H pz 63 0.853598 3 H px
# 68 -0.492444 3 H pz 66 -0.471928 3 H px
# 54 -0.160356 2 O dxy 57 -0.143887 2 O dyz
# 46 0.141553 2 O pz 44 0.135655 2 O px
# 58 0.129372 2 O dzz 38 0.116102 2 O pz
#
# Vector 47 Occ=0.000000D+00 E= 3.832805D+00
# MO Center= 7.7D-01, 2.8D-01, -7.6D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.989786 3 H py 63 -0.602963 3 H px
# 67 -0.584712 3 H py 43 0.486354 2 O s
# 65 0.486723 3 H pz 39 -0.469786 2 O s
# 14 -0.373995 1 O s 55 -0.371013 2 O dxz
# 66 0.352032 3 H px 12 0.335135 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.054800D+00
# MO Center= 7.0D-01, 1.1D-01, -6.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.370365 3 H s 39 -1.112097 2 O s
# 14 -0.988822 1 O s 60 -0.796257 3 H s
# 57 -0.781614 2 O dyz 64 0.769232 3 H py
# 54 0.722511 2 O dxy 65 -0.719344 3 H pz
# 10 0.705148 1 O s 63 0.676723 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.703623D+00
# MO Center= -3.4D-02, -3.4D-02, 3.6D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.727139 1 O px 37 0.720828 2 O py
# 41 -0.683481 2 O py 36 -0.663944 2 O px
# 9 -0.651707 1 O pz 33 -0.605070 2 O py
# 3 -0.583764 1 O px 38 0.569924 2 O pz
# 5 0.522823 1 O pz 32 0.511371 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.823041D+00
# MO Center= 4.9D-02, -9.0D-02, -3.8D-02, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.851130 2 O pz 36 0.815670 2 O px
# 34 -0.710055 2 O pz 32 -0.680473 2 O px
# 9 0.674569 1 O pz 7 0.646465 1 O px
# 5 -0.569169 1 O pz 3 -0.545457 1 O px
# 42 -0.466700 2 O pz 40 -0.447256 2 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.920941D+00
# MO Center= -4.6D-01, 3.0D-01, 4.2D-01, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.361021 1 O py 4 -1.122874 1 O py
# 12 -0.806045 1 O py 9 -0.543375 1 O pz
# 5 0.445827 1 O pz 7 0.436255 1 O px
# 3 -0.357344 1 O px 16 0.345571 1 O py
# 13 0.298157 1 O pz 39 -0.288673 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.997882D+00
# MO Center= -1.5D-01, 6.0D-02, 1.4D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.871028 1 O pz 7 0.834739 1 O px
# 5 -0.721353 1 O pz 38 -0.698577 2 O pz
# 3 -0.691300 1 O px 36 -0.669472 2 O px
# 34 0.571440 2 O pz 13 -0.559732 1 O pz
# 32 0.547633 2 O px 11 -0.536412 1 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.659937D+00
# MO Center= 3.8D-01, -1.2D-01, -3.5D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.681141 3 H s 37 1.655916 2 O py
# 33 -1.062250 2 O py 55 -0.863103 2 O dxz
# 56 0.693332 2 O dyy 57 -0.675463 2 O dyz
# 54 0.572195 2 O dxy 38 -0.566686 2 O pz
# 64 0.510139 3 H py 67 0.488971 3 H py
#
# Vector 54 Occ=0.000000D+00 E= 6.210744D+00
# MO Center= 2.9D-02, -3.6D-02, -2.4D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.201585 2 O px 38 -1.133448 2 O pz
# 54 1.070887 2 O dxy 57 -1.035615 2 O dyz
# 7 0.913584 1 O px 26 -0.817008 1 O dxz
# 9 -0.808253 1 O pz 8 -0.730712 1 O py
# 32 -0.727626 2 O px 60 -0.722013 3 H s
#
# Vector 55 Occ=0.000000D+00 E= 6.664700D+00
# MO Center= -2.6D-01, 1.5D-01, 2.4D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 0.981890 1 O dxy 22 0.931428 1 O dyz
# 48 0.651487 2 O dxy 51 0.646253 2 O dyz
# 23 -0.531439 1 O dzz 18 0.441188 1 O dxx
# 25 -0.438857 1 O dxy 28 -0.418161 1 O dyz
# 54 -0.313219 2 O dxy 57 -0.308683 2 O dyz
#
# Vector 56 Occ=0.000000D+00 E= 6.736000D+00
# MO Center= -4.7D-01, 3.1D-01, 4.2D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.030403 1 O dxz 21 -0.835204 1 O dyy
# 22 0.689618 1 O dyz 39 0.551837 2 O s
# 26 -0.447393 1 O dxz 18 0.422263 1 O dxx
# 23 0.416216 1 O dzz 27 0.395932 1 O dyy
# 19 -0.378215 1 O dxy 28 -0.377032 1 O dyz
#
# Vector 57 Occ=0.000000D+00 E= 6.759003D+00
# MO Center= 1.8D-01, -1.9D-01, -1.5D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.918739 2 O dyz 48 0.766958 2 O dxy
# 47 -0.654077 2 O dxx 22 -0.610584 1 O dyz
# 52 0.574367 2 O dzz 19 -0.543080 1 O dxy
# 57 -0.481505 2 O dyz 54 -0.404012 2 O dxy
# 53 0.331694 2 O dxx 58 -0.289824 2 O dzz
#
# Vector 58 Occ=0.000000D+00 E= 6.818333D+00
# MO Center= 2.0D-01, -2.1D-01, -1.7D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.768321 2 O dzz 48 0.751790 2 O dxy
# 47 0.702586 2 O dxx 51 0.643316 2 O dyz
# 22 -0.613044 1 O dyz 19 -0.608797 1 O dxy
# 58 0.487752 2 O dzz 53 -0.449356 2 O dxx
# 54 -0.442864 2 O dxy 28 0.387885 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.843638D+00
# MO Center= -2.9D-01, 1.8D-01, 2.6D-01, r^2= 6.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.027365 1 O dxz 19 -0.701533 1 O dxy
# 21 0.619185 1 O dyy 22 0.593894 1 O dyz
# 26 -0.568562 1 O dxz 50 -0.513231 2 O dyy
# 27 -0.378796 1 O dyy 25 0.355209 1 O dxy
# 23 -0.326308 1 O dzz 18 -0.309009 1 O dxx
#
# Vector 60 Occ=0.000000D+00 E= 6.868666D+00
# MO Center= -3.3D-01, 1.9D-01, 3.0D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 18 0.843406 1 O dxx 23 -0.794612 1 O dzz
# 22 -0.603179 1 O dyz 51 -0.584520 2 O dyz
# 24 -0.557583 1 O dxx 29 0.524584 1 O dzz
# 48 -0.525580 2 O dxy 57 0.471663 2 O dyz
# 19 -0.426927 1 O dxy 54 0.409467 2 O dxy
#
# Vector 61 Occ=0.000000D+00 E= 6.941103D+00
# MO Center= 7.3D-02, -1.0D-01, -6.0D-02, r^2= 8.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.524372 1 O s 39 -1.250324 2 O s
# 14 -0.913964 1 O s 49 -0.889140 2 O dxz
# 55 0.865934 2 O dxz 25 -0.837946 1 O dxy
# 43 0.837236 2 O s 19 0.805861 1 O dxy
# 56 0.777355 2 O dyy 50 -0.759892 2 O dyy
#
# Vector 62 Occ=0.000000D+00 E= 6.986306D+00
# MO Center= 2.0D-01, -2.2D-01, -1.7D-01, r^2= 7.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.305351 2 O s 10 -2.650588 1 O s
# 43 -1.568206 2 O s 14 1.501888 1 O s
# 41 1.220891 2 O py 49 1.052212 2 O dxz
# 55 -1.031509 2 O dxz 54 -0.960649 2 O dxy
# 26 0.945802 1 O dxz 11 -0.930262 1 O px
#
# Vector 63 Occ=0.000000D+00 E= 7.120810D+00
# MO Center= 7.6D-02, -1.0D-01, -6.4D-02, r^2= 8.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.466412 2 O dxz 39 1.257976 2 O s
# 60 -1.222077 3 H s 55 -0.880318 2 O dxz
# 20 0.758796 1 O dxz 19 0.714247 1 O dxy
# 22 -0.630511 1 O dyz 26 -0.627306 1 O dxz
# 51 0.538989 2 O dyz 42 -0.524674 2 O pz
#
# Vector 64 Occ=0.000000D+00 E= 7.416142D+00
# MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.428007 2 O s 60 -1.850000 3 H s
# 51 1.198810 2 O dyz 48 -1.150033 2 O dxy
# 57 -1.099961 2 O dyz 54 1.035938 2 O dxy
# 41 0.989697 2 O py 20 -0.878001 1 O dxz
# 43 -0.878363 2 O s 42 -0.665357 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.720303D+01
# MO Center= -1.3D-01, 4.6D-02, 1.2D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.222705 1 O s 35 5.169369 2 O s
# 10 3.367792 1 O s 39 2.826827 2 O s
# 18 -2.509091 1 O dxx 21 -2.509914 1 O dyy
# 23 -2.507246 1 O dzz 47 -2.079297 2 O dxx
# 50 -2.087746 2 O dyy 52 -2.078032 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.753106D+01
# MO Center= 2.5D-02, -8.4D-02, -1.7D-02, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.047629 2 O s 6 -5.005846 1 O s
# 39 4.585391 2 O s 10 -3.934799 1 O s
# 43 -3.114109 2 O s 14 2.724447 1 O s
# 47 -2.558034 2 O dxx 50 -2.556790 2 O dyy
# 52 -2.557524 2 O dzz 18 2.120368 1 O dxx
#
# Vector 67 Occ=0.000000D+00 E= 6.501787D+01
# MO Center= -2.0D-01, 1.1D-01, 1.9D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.396745 1 O s 2 -3.433869 1 O s
# 10 3.391619 1 O s 35 3.052999 2 O s
# 31 -2.358994 2 O s 1 2.205754 1 O s
# 39 2.208422 2 O s 18 -1.774143 1 O dxx
# 21 -1.779250 1 O dyy 23 -1.775125 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.645648D+01
# MO Center= 1.0D-01, -1.4D-01, -8.5D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.710920 2 O s 35 4.428728 2 O s
# 10 -3.542620 1 O s 31 -3.544130 2 O s
# 43 -3.365620 2 O s 6 -3.009516 1 O s
# 14 2.821306 1 O s 2 2.435367 1 O s
# 30 2.229109 2 O s 47 -1.908552 2 O dxx
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 7 6 9 8 10
# overlap 1.000 1.000 0.999 0.997 0.997 0.982 0.998 0.978 1.000 0.999
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.996 0.999 0.997 0.998 0.988 0.995 0.995 0.994 0.997 1.000
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 30 29
# overlap 1.000 1.000 1.000 0.999 0.998 1.000 0.980 0.999 0.979 1.000
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 40 39
# overlap 1.000 0.999 1.000 0.999 0.990 0.989 0.999 0.999 1.000 0.999
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 50
# overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.988
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 51 52 53 54 55 56 57 58 60 59
# overlap 1.000 0.988 1.000 1.000 0.993 0.991 0.969 0.986 0.973 0.996
#
#
# alpha 61 62 63 64 65 66 67 68
# beta 61 62 63 64 65 66 67 68
# overlap 0.982 0.982 0.995 0.999 1.000 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.04756569 y = -0.01250391 z = 0.04673510
#
# moments of inertia (a.u.)
# ------------------
# 32.435769758347 15.162770611652 21.657927765785
# 15.162770611652 43.583319719814 -13.342708570753
# 21.657927765785 -13.342708570753 36.964512933671
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -8.000000 17.000000
#
# 1 1 0 0 0.591712 0.524541 0.059621 0.007549
# 1 0 1 0 0.305314 -0.027448 0.223084 0.109678
# 1 0 0 1 -0.595167 -0.500161 -0.077674 -0.017332
#
# 2 2 0 0 -7.662490 -11.222002 -9.776346 13.335858
# 2 1 1 0 0.709601 4.188926 3.589564 -7.068890
# 2 1 0 1 -0.662371 5.947175 5.519952 -12.129499
# 2 0 2 0 -8.759880 -8.040464 -7.379699 6.660283
# 2 0 1 1 -0.636365 -3.698958 -3.098650 6.161242
# 2 0 0 2 -7.592132 -9.972766 -8.676323 11.056956
#
# Line search:
# step= 1.00 grad=-3.7D-05 hess= 2.3D-05 energy= -150.965592 mode=downhill
# new step= 0.81 predicted energy= -150.965593
# 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 O 8.0000 -0.48430648 0.31260562 0.43535090
# 2 O 8.0000 0.37828367 -0.34737115 -0.33054475
# 3 H 1.0000 0.84652398 0.33709965 -0.84228909
#
# Atomic Mass
# -----------
#
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 32.1221848286
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.0031340145 0.1114473690 -0.0072563340
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 3
# No. of electrons : 17
# Alpha electrons : 9
# Beta electrons : 8
# 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: 68
# number of shells: 28
# 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.
# --- ---------- --------- --------- ---------
# O 0.60 49 10.0 434
# H 0.35 45 9.0 434
# Grid pruning is: on
# Number of quadrature shells: 143
# 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=H1O2 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 33.4
# Time prior to 1st pass: 33.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256826
# Stack Space remaining (MW): 62.26 62258492
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -150.9655923084 -1.83D+02 1.46D-05 1.04D-06 34.4
# 1.55D-05 1.06D-06
# d= 0,ls=0.0,diis 2 -150.9655928425 -5.34D-07 4.73D-06 2.38D-07 35.4
# 5.60D-06 2.32D-07
#
#
# Total DFT energy = -150.965592842499
# One electron energy = -270.976176624415
# Coulomb energy = 105.312625499848
# Exchange-Corr. energy = -17.424226546527
# Nuclear repulsion energy = 32.122184828596
#
# Numeric. integr. density = 17.000000173609
#
# Total iterative time = 2.0s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.926719D+01
# MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552550 2 O s 31 0.463642 2 O s
# 39 0.029037 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.922736D+01
# MO Center= -4.8D-01, 3.1D-01, 4.4D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552379 1 O s 2 0.463751 1 O s
# 10 0.027941 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.213005D+00
# MO Center= 7.0D-02, -2.4D-02, -6.5D-02, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.447602 2 O s 6 0.350095 1 O s
# 39 0.207389 2 O s 10 0.161580 1 O s
# 31 -0.145651 2 O s 2 -0.114302 1 O s
# 30 -0.094597 2 O s 37 0.080753 2 O py
# 1 -0.074337 1 O s 7 0.066025 1 O px
#
# Vector 4 Occ=1.000000D+00 E=-8.882196D-01
# MO Center= 4.6D-02, 5.2D-02, -4.9D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.471695 1 O s 35 -0.358311 2 O s
# 10 0.328446 1 O s 39 -0.261586 2 O s
# 2 -0.150975 1 O s 31 0.115100 2 O s
# 36 -0.105967 2 O px 38 0.103430 2 O pz
# 59 -0.102181 3 H s 1 -0.097310 1 O s
#
# Vector 5 Occ=1.000000D+00 E=-5.791185D-01
# MO Center= 7.4D-02, 2.6D-02, -7.3D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.214003 1 O s 38 -0.197363 2 O pz
# 8 0.192257 1 O py 36 0.190597 2 O px
# 60 0.188077 3 H s 6 0.183465 1 O s
# 39 -0.167448 2 O s 37 0.159743 2 O py
# 35 -0.148236 2 O s 34 -0.133488 2 O pz
#
# Vector 6 Occ=1.000000D+00 E=-5.087310D-01
# MO Center= -4.7D-03, -3.7D-02, 8.0D-03, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.238218 2 O pz 36 0.228293 2 O px
# 9 0.218056 1 O pz 7 0.208972 1 O px
# 42 0.183167 2 O pz 40 0.175536 2 O px
# 13 0.162325 1 O pz 34 0.161576 2 O pz
# 11 0.155563 1 O px 32 0.154845 2 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.961266D-01
# MO Center= 1.7D-02, -1.8D-01, 4.1D-05, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.309796 2 O py 41 0.227252 2 O py
# 33 0.211619 2 O py 7 0.197537 1 O px
# 9 -0.189687 1 O pz 39 -0.177124 2 O s
# 10 -0.158611 1 O s 11 0.136482 1 O px
# 3 0.133469 1 O px 13 -0.132195 1 O pz
#
# Vector 8 Occ=1.000000D+00 E=-3.187920D-01
# MO Center= -8.5D-02, 2.2D-02, 7.9D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.269420 1 O pz 7 0.258195 1 O px
# 13 0.244067 1 O pz 38 -0.243415 2 O pz
# 11 0.233898 1 O px 36 -0.233274 2 O px
# 42 -0.223958 2 O pz 40 -0.214627 2 O px
# 5 0.185588 1 O pz 3 0.177856 1 O px
#
# Vector 9 Occ=1.000000D+00 E=-3.130195D-01
# MO Center= -2.9D-01, 1.9D-01, 2.6D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.386438 1 O py 12 0.347551 1 O py
# 4 0.266932 1 O py 37 -0.178506 2 O py
# 39 0.148551 2 O s 41 -0.146063 2 O py
# 9 -0.144308 1 O pz 60 -0.144880 3 H s
# 13 -0.138082 1 O pz 33 -0.124729 2 O py
#
# Vector 10 Occ=0.000000D+00 E=-2.576781D-02
# MO Center= 1.1D+00, 5.6D-01, -1.1D+00, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.064735 3 H s 43 -0.785410 2 O s
# 61 0.647702 3 H s 35 -0.197066 2 O s
# 39 -0.197244 2 O s 45 -0.168154 2 O py
# 41 -0.126392 2 O py 60 0.118671 3 H s
# 37 -0.109503 2 O py 10 0.101924 1 O s
#
# Vector 11 Occ=0.000000D+00 E= 4.605985D-02
# MO Center= -2.3D-01, 3.7D-01, 1.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.347228 2 O s 14 2.264617 1 O s
# 44 0.960156 2 O px 46 -0.857249 2 O pz
# 15 0.807490 1 O px 17 -0.709356 1 O pz
# 16 -0.700552 1 O py 45 -0.683310 2 O py
# 10 0.543573 1 O s 62 -0.543316 3 H s
#
# Vector 12 Occ=0.000000D+00 E= 1.057052D-01
# MO Center= 8.1D-01, -1.7D-01, -7.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.707254 3 H s 43 -1.426751 2 O s
# 62 -1.128764 3 H s 44 -0.455328 2 O px
# 46 0.452538 2 O pz 41 -0.392390 2 O py
# 39 -0.312856 2 O s 16 0.269640 1 O py
# 60 0.240657 3 H s 42 0.215959 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.296971D-01
# MO Center= 1.7D-01, -1.7D-01, -1.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.665834 2 O pz 44 0.638094 2 O px
# 17 0.298991 1 O pz 15 0.286535 1 O px
# 42 -0.268064 2 O pz 40 -0.256896 2 O px
# 13 -0.175217 1 O pz 11 -0.167917 1 O px
# 38 -0.078382 2 O pz 36 -0.075116 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.393214D-01
# MO Center= 2.2D-01, -2.7D-01, -1.8D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.555271 1 O s 61 1.495460 3 H s
# 62 -1.337307 3 H s 39 -1.169327 2 O s
# 10 -1.000680 1 O s 45 -0.880098 2 O py
# 46 0.242552 2 O pz 44 -0.168552 2 O px
# 11 0.163408 1 O px 13 -0.159440 1 O pz
#
# Vector 15 Occ=0.000000D+00 E= 1.630137D-01
# MO Center= 1.6D-02, 3.5D-01, -4.8D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.455464 2 O s 14 -2.073258 1 O s
# 61 -1.364194 3 H s 45 1.248789 2 O py
# 16 0.955693 1 O py 44 -0.813462 2 O px
# 46 0.664609 2 O pz 39 -0.625010 2 O s
# 15 -0.612466 1 O px 17 0.498969 1 O pz
#
# Vector 16 Occ=0.000000D+00 E= 1.883470D-01
# MO Center= -5.0D-01, 2.0D-02, 4.7D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.348296 2 O s 15 -1.327335 1 O px
# 17 1.246981 1 O pz 14 -0.911232 1 O s
# 46 -0.852789 2 O pz 45 0.838324 2 O py
# 44 0.809332 2 O px 61 -0.624284 3 H s
# 62 -0.547331 3 H s 39 -0.360447 2 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.012389D-01
# MO Center= -2.6D-02, -7.9D-02, 3.2D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.732009 1 O s 45 -1.187502 2 O py
# 44 0.981088 2 O px 17 -0.954281 1 O pz
# 16 0.915390 1 O py 15 0.907859 1 O px
# 62 -0.849284 3 H s 46 -0.830915 2 O pz
# 61 -0.712001 3 H s 43 -0.600763 2 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.014777D-01
# MO Center= -2.7D-01, 1.6D-01, 2.4D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.285639 1 O pz 15 1.232057 1 O px
# 46 -1.130523 2 O pz 44 -1.083440 2 O px
# 13 -0.276878 1 O pz 11 -0.265338 1 O px
# 42 0.218086 2 O pz 40 0.209004 2 O px
# 16 0.118345 1 O py 45 -0.104063 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.189698D-01
# MO Center= 3.1D-01, -1.3D-01, -2.9D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.575019 2 O s 61 -5.322993 3 H s
# 45 3.514151 2 O py 14 -1.717529 1 O s
# 39 -1.363048 2 O s 46 -1.227847 2 O pz
# 44 0.943652 2 O px 16 -0.899876 1 O py
# 10 -0.754675 1 O s 62 -0.531004 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.137467D-01
# MO Center= -2.0D-01, -2.5D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.338657 2 O s 14 17.631832 1 O s
# 15 4.138797 1 O px 44 3.971027 2 O px
# 17 -3.670509 1 O pz 45 -3.507894 2 O py
# 46 -3.482650 2 O pz 16 -3.213751 1 O py
# 10 -2.378414 1 O s 39 2.124793 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.770607D-01
# MO Center= 9.6D-01, 4.2D-01, -9.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 5.013587 3 H s 60 -1.769592 3 H s
# 14 -1.739734 1 O s 46 1.172572 2 O pz
# 44 -1.147538 2 O px 62 -0.938191 3 H s
# 45 -0.791257 2 O py 16 0.563448 1 O py
# 39 -0.565938 2 O s 15 -0.426958 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.427642D-01
# MO Center= 7.7D-01, 2.1D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.856130 3 H pz 66 0.820462 3 H px
# 42 -0.266900 2 O pz 46 -0.267544 2 O pz
# 40 -0.255780 2 O px 44 -0.256397 2 O px
# 17 0.089223 1 O pz 25 0.088561 1 O dxy
# 28 0.086698 1 O dyz 15 0.085506 1 O px
#
# Vector 23 Occ=0.000000D+00 E= 6.805657D-01
# MO Center= 6.3D-01, 2.8D-01, -6.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.736462 1 O s 43 1.356138 2 O s
# 39 -1.213591 2 O s 14 -1.162181 1 O s
# 41 -0.966684 2 O py 66 -0.789794 3 H px
# 60 0.701033 3 H s 68 0.698388 3 H pz
# 67 0.635466 3 H py 61 -0.628918 3 H s
#
# Vector 24 Occ=0.000000D+00 E= 8.357861D-01
# MO Center= -8.6D-02, -5.3D-01, 1.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.366377 1 O s 14 -2.954397 1 O s
# 60 2.481418 3 H s 43 2.165484 2 O s
# 41 -1.883482 2 O py 42 1.443484 2 O pz
# 40 -1.325306 2 O px 39 -1.313498 2 O s
# 6 -1.270556 1 O s 67 -1.112190 3 H py
#
# Vector 25 Occ=0.000000D+00 E= 8.804166D-01
# MO Center= -2.9D-01, 2.0D-01, 2.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.161285 2 O s 60 -2.639742 3 H s
# 41 2.609738 2 O py 43 -2.452893 2 O s
# 10 1.970460 1 O s 45 -1.328274 2 O py
# 61 1.262476 3 H s 35 -1.171970 2 O s
# 6 -1.160312 1 O s 11 -1.111454 1 O px
#
# Vector 26 Occ=0.000000D+00 E= 9.014312D-01
# MO Center= 6.2D-01, -4.3D-01, -5.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.483672 2 O s 39 4.458630 2 O s
# 35 -1.629438 2 O s 40 1.564634 2 O px
# 42 -1.469934 2 O pz 14 1.307788 1 O s
# 61 1.281424 3 H s 10 1.272463 1 O s
# 60 -1.152400 3 H s 53 -0.856214 2 O dxx
#
# Vector 27 Occ=0.000000D+00 E= 9.382072D-01
# MO Center= 1.2D-02, -1.1D-01, -1.0D-03, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 0.871193 2 O pz 40 0.834897 2 O px
# 13 0.637434 1 O pz 11 0.610876 1 O px
# 38 -0.454743 2 O pz 36 -0.435797 2 O px
# 9 -0.389382 1 O pz 7 -0.373159 1 O px
# 46 -0.370310 2 O pz 44 -0.354882 2 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.015791D+00
# MO Center= -1.5D-01, 1.8D-02, 1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.196936 3 H s 41 1.166598 2 O py
# 45 -1.067871 2 O py 43 -0.945130 2 O s
# 11 0.798211 1 O px 13 -0.704624 1 O pz
# 12 -0.655388 1 O py 39 0.646033 2 O s
# 60 -0.592932 3 H s 16 0.579907 1 O py
#
# Vector 29 Occ=0.000000D+00 E= 1.015958D+00
# MO Center= -1.4D-01, 2.6D-02, 1.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.119293 1 O pz 11 1.072663 1 O px
# 42 -1.041048 2 O pz 40 -0.997676 2 O px
# 17 -0.767305 1 O pz 15 -0.735339 1 O px
# 46 0.704072 2 O pz 44 0.674739 2 O px
# 9 -0.439750 1 O pz 7 -0.421430 1 O px
#
# Vector 30 Occ=0.000000D+00 E= 1.027877D+00
# MO Center= -3.7D-01, 5.8D-01, 3.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.734813 1 O s 43 -3.442758 2 O s
# 10 -2.720517 1 O s 39 2.723020 2 O s
# 12 -1.124397 1 O py 13 1.082815 1 O pz
# 15 1.074956 1 O px 45 -1.079329 2 O py
# 17 -1.054455 1 O pz 11 -1.021877 1 O px
#
# Vector 31 Occ=0.000000D+00 E= 1.077045D+00
# MO Center= -2.0D-01, -2.9D-01, 2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.838730 2 O s 14 10.215559 1 O s
# 39 8.074718 2 O s 10 -7.911615 1 O s
# 44 2.252144 2 O px 15 2.201020 1 O px
# 35 -2.059766 2 O s 6 2.007097 1 O s
# 16 -1.974201 1 O py 46 -1.980999 2 O pz
#
# Vector 32 Occ=0.000000D+00 E= 1.232333D+00
# MO Center= 5.8D-01, 2.6D-01, -5.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.161199 3 H s 67 -1.402461 3 H py
# 10 -1.112878 1 O s 43 -1.017754 2 O s
# 68 0.994551 3 H pz 60 0.962349 3 H s
# 66 -0.903065 3 H px 39 -0.885808 2 O s
# 45 -0.646629 2 O py 37 -0.561541 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.250012D+00
# MO Center= -5.8D-02, -2.3D-02, 5.7D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.546365 2 O dyz 24 0.496503 1 O dxx
# 29 -0.476367 1 O dzz 54 0.449228 2 O dxy
# 53 -0.426126 2 O dxx 58 0.379040 2 O dzz
# 28 -0.262581 1 O dyz 13 -0.179354 1 O pz
# 11 -0.171882 1 O px 25 -0.161919 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.406830D+00
# MO Center= -3.0D-01, 2.4D-01, 2.7D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 1.011189 1 O dxy 28 0.996815 1 O dyz
# 29 -0.352745 1 O dzz 68 -0.343972 3 H pz
# 66 -0.329641 3 H px 54 0.325620 2 O dxy
# 57 0.289782 2 O dyz 58 -0.275104 2 O dzz
# 42 0.272196 2 O pz 40 0.260856 2 O px
#
# Vector 35 Occ=0.000000D+00 E= 1.474606D+00
# MO Center= 5.4D-03, 4.0D-02, -8.9D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.426699 3 H s 39 -1.199625 2 O s
# 67 -0.985122 3 H py 40 -0.902427 2 O px
# 42 0.906137 2 O pz 27 -0.633451 1 O dyy
# 10 -0.593690 1 O s 56 0.546308 2 O dyy
# 41 -0.448697 2 O py 29 0.398295 1 O dzz
#
# Vector 36 Occ=0.000000D+00 E= 1.537355D+00
# MO Center= -8.7D-02, 3.3D-01, 5.3D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 -1.818211 3 H s 39 1.711765 2 O s
# 26 -1.059287 1 O dxz 28 -0.709935 1 O dyz
# 66 0.710940 3 H px 68 -0.706493 3 H pz
# 41 0.609683 2 O py 25 0.520924 1 O dxy
# 10 -0.487466 1 O s 43 0.469138 2 O s
#
# Vector 37 Occ=0.000000D+00 E= 1.751780D+00
# MO Center= 3.2D-01, -1.5D-01, -2.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.127692 2 O dxy 57 1.071055 2 O dyz
# 58 -0.603535 2 O dzz 68 -0.566560 3 H pz
# 66 -0.542956 3 H px 53 0.499819 2 O dxx
# 25 -0.436435 1 O dxy 28 -0.414067 1 O dyz
# 42 0.345550 2 O pz 40 0.331154 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.931519D+00
# MO Center= 5.9D-02, -4.2D-02, -5.3D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.714306 2 O s 55 -1.136882 2 O dxz
# 35 -0.809257 2 O s 40 -0.654467 2 O px
# 54 -0.656410 2 O dxy 60 0.652179 3 H s
# 61 -0.633625 3 H s 25 -0.598271 1 O dxy
# 42 0.590203 2 O pz 28 0.568098 1 O dyz
#
# Vector 39 Occ=0.000000D+00 E= 2.124633D+00
# MO Center= -7.0D-02, -4.3D-03, 6.7D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.817543 1 O dxx 53 0.779765 2 O dxx
# 29 -0.758026 1 O dzz 57 -0.742371 2 O dyz
# 28 -0.716295 1 O dyz 58 -0.717505 2 O dzz
# 54 -0.573234 2 O dxy 25 -0.541042 1 O dxy
# 42 -0.529387 2 O pz 13 0.507167 1 O pz
#
# Vector 40 Occ=0.000000D+00 E= 2.128527D+00
# MO Center= 2.5D-01, -2.0D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.256917 2 O s 60 -5.593403 3 H s
# 41 3.410515 2 O py 43 -2.096285 2 O s
# 61 1.500386 3 H s 42 -1.392732 2 O pz
# 68 -1.375064 3 H pz 66 1.326364 3 H px
# 10 -1.291812 1 O s 40 1.125660 2 O px
#
# Vector 41 Occ=0.000000D+00 E= 2.219696D+00
# MO Center= 1.9D-01, -9.2D-02, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.231422 2 O s 60 -5.152489 3 H s
# 41 1.919410 2 O py 43 -1.787109 2 O s
# 67 1.718966 3 H py 55 -1.572824 2 O dxz
# 57 -1.292156 2 O dyz 54 1.268232 2 O dxy
# 42 -1.170258 2 O pz 68 -1.096612 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.453137D+00
# MO Center= -2.4D-02, 1.7D-01, 7.4D-03, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.405257 2 O s 10 -5.586358 1 O s
# 14 3.858957 1 O s 43 -3.855281 2 O s
# 11 -2.049572 1 O px 13 1.826223 1 O pz
# 40 -1.717772 2 O px 26 1.695720 1 O dxz
# 55 -1.635831 2 O dxz 41 1.616768 2 O py
#
# Vector 43 Occ=0.000000D+00 E= 2.627836D+00
# MO Center= 5.0D-01, -5.3D-02, -4.8D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.673251 1 O s 54 1.481345 2 O dxy
# 40 1.462567 2 O px 57 -1.404779 2 O dyz
# 42 -1.321858 2 O pz 11 1.093548 1 O px
# 59 -1.086500 3 H s 14 -1.017804 1 O s
# 60 1.021825 3 H s 61 -0.995079 3 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.893887D+00
# MO Center= -3.8D-01, 2.5D-01, 3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.211664 1 O s 14 -2.995548 1 O s
# 39 2.150840 2 O s 24 -2.121607 1 O dxx
# 29 -2.127001 1 O dzz 27 -2.100196 1 O dyy
# 43 0.988609 2 O s 60 -0.835063 3 H s
# 56 -0.748236 2 O dyy 58 -0.733099 2 O dzz
#
# Vector 45 Occ=0.000000D+00 E= 3.049193D+00
# MO Center= 2.9D-01, -2.5D-01, -2.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.878969 2 O s 43 -5.916413 2 O s
# 10 -4.461639 1 O s 14 4.403881 1 O s
# 56 -2.218094 2 O dyy 58 -2.215027 2 O dzz
# 53 -2.196637 2 O dxx 61 1.381269 3 H s
# 27 1.125114 1 O dyy 35 -1.102039 2 O s
#
# Vector 46 Occ=0.000000D+00 E= 3.671400D+00
# MO Center= 8.2D-01, 3.0D-01, -8.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890205 3 H pz 63 0.853117 3 H px
# 68 -0.492555 3 H pz 66 -0.472034 3 H px
# 54 -0.158396 2 O dxy 46 0.142777 2 O pz
# 57 -0.142015 2 O dyz 44 0.136829 2 O px
# 58 0.128378 2 O dzz 38 0.121030 2 O pz
#
# Vector 47 Occ=0.000000D+00 E= 3.834232D+00
# MO Center= 7.7D-01, 2.8D-01, -7.6D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.991217 3 H py 63 -0.601403 3 H px
# 67 -0.586155 3 H py 43 0.493908 2 O s
# 65 0.485097 3 H pz 39 -0.468330 2 O s
# 14 -0.384531 1 O s 55 -0.372098 2 O dxz
# 66 0.350576 3 H px 12 0.336213 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.051809D+00
# MO Center= 7.0D-01, 1.1D-01, -6.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.369873 3 H s 39 -1.109788 2 O s
# 14 -0.982732 1 O s 60 -0.800419 3 H s
# 57 -0.779557 2 O dyz 64 0.765737 3 H py
# 54 0.720170 2 O dxy 65 -0.719385 3 H pz
# 10 0.691925 1 O s 63 0.677101 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.694464D+00
# MO Center= -3.6D-02, -3.3D-02, 3.7D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.732363 1 O px 37 0.717192 2 O py
# 41 -0.688665 2 O py 36 -0.660992 2 O px
# 9 -0.656472 1 O pz 33 -0.602739 2 O py
# 3 -0.585901 1 O px 38 0.567430 2 O pz
# 5 0.524813 1 O pz 32 0.509225 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.762496D+00
# MO Center= -8.6D-02, 1.3D-02, 8.2D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.806047 1 O pz 7 0.772466 1 O px
# 38 0.735423 2 O pz 36 0.704783 2 O px
# 5 -0.671015 1 O pz 3 -0.643059 1 O px
# 34 -0.612409 2 O pz 32 -0.586895 2 O px
# 13 -0.418875 1 O pz 11 -0.401424 1 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.904238D+00
# MO Center= -4.7D-01, 3.0D-01, 4.2D-01, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.363045 1 O py 4 -1.122932 1 O py
# 12 -0.808513 1 O py 9 -0.543499 1 O pz
# 5 0.445419 1 O pz 7 0.436190 1 O px
# 3 -0.356912 1 O px 16 0.346828 1 O py
# 13 0.298524 1 O pz 39 -0.291250 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.931876D+00
# MO Center= -1.6D-02, -4.2D-02, 1.9D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.823145 2 O pz 36 0.788851 2 O px
# 9 -0.761504 1 O pz 7 -0.729778 1 O px
# 34 -0.672712 2 O pz 32 -0.644685 2 O px
# 5 0.623370 1 O pz 3 0.597399 1 O px
# 42 -0.557509 2 O pz 40 -0.534282 2 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.648956D+00
# MO Center= 3.8D-01, -1.2D-01, -3.5D-01, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.673364 3 H s 37 1.655726 2 O py
# 33 -1.063483 2 O py 55 -0.866029 2 O dxz
# 56 0.691376 2 O dyy 57 -0.669202 2 O dyz
# 54 0.566196 2 O dxy 38 -0.559901 2 O pz
# 64 0.507780 3 H py 67 0.486260 3 H py
#
# Vector 54 Occ=0.000000D+00 E= 6.197637D+00
# MO Center= 3.2D-02, -3.8D-02, -2.7D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.205305 2 O px 38 -1.137413 2 O pz
# 54 1.071594 2 O dxy 57 -1.037997 2 O dyz
# 7 0.909566 1 O px 26 -0.815210 1 O dxz
# 9 -0.804779 1 O pz 32 -0.730296 2 O px
# 60 -0.733222 3 H s 8 -0.726618 1 O py
#
# Vector 55 Occ=0.000000D+00 E= 6.596680D+00
# MO Center= -3.4D-01, 2.0D-01, 3.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 1.053352 1 O dxy 22 1.003193 1 O dyz
# 23 -0.549544 1 O dzz 48 0.515644 2 O dxy
# 51 0.508382 2 O dyz 25 -0.478947 1 O dxy
# 28 -0.457027 1 O dyz 18 0.452533 1 O dxx
# 29 0.245280 1 O dzz 54 -0.234213 2 O dxy
#
# Vector 56 Occ=0.000000D+00 E= 6.650811D+00
# MO Center= -4.8D-01, 3.1D-01, 4.3D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.224429 1 O dxz 21 -0.778355 1 O dyy
# 26 -0.623850 1 O dxz 22 0.620378 1 O dyz
# 23 0.397060 1 O dzz 18 0.388063 1 O dxx
# 27 0.355906 1 O dyy 60 -0.322540 3 H s
# 19 -0.303317 1 O dxy 43 0.293549 2 O s
#
# Vector 57 Occ=0.000000D+00 E= 6.711868D+00
# MO Center= 1.8D-02, -7.0D-02, -1.0D-02, r^2= 7.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.877766 2 O dyz 48 0.754840 2 O dxy
# 22 -0.720550 1 O dyz 19 -0.613914 1 O dxy
# 47 -0.505548 2 O dxx 18 0.445951 1 O dxx
# 52 0.428372 2 O dzz 57 -0.427375 2 O dyz
# 23 -0.382863 1 O dzz 54 -0.373111 2 O dxy
#
# Vector 58 Occ=0.000000D+00 E= 6.777794D+00
# MO Center= 2.7D-01, -2.7D-01, -2.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.859315 2 O dzz 47 0.804051 2 O dxx
# 48 0.652535 2 O dxy 58 0.544598 2 O dzz
# 51 0.521199 2 O dyz 53 -0.512941 2 O dxx
# 22 -0.500174 1 O dyz 19 -0.487312 1 O dxy
# 54 -0.378824 2 O dxy 28 0.354269 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.800647D+00
# MO Center= -1.6D-01, 6.6D-02, 1.5D-01, r^2= 7.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.846360 2 O dyz 48 0.769601 2 O dxy
# 18 -0.757736 1 O dxx 23 0.722280 1 O dzz
# 57 -0.609000 2 O dyz 54 -0.539755 2 O dxy
# 24 0.530855 1 O dxx 29 -0.504204 1 O dzz
# 22 0.451640 1 O dyz 28 -0.335916 1 O dyz
#
# Vector 60 Occ=0.000000D+00 E= 6.828961D+00
# MO Center= -2.8D-01, 1.7D-01, 2.6D-01, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.949786 1 O dxz 21 0.687946 1 O dyy
# 19 -0.650662 1 O dxy 26 -0.535287 1 O dxz
# 50 -0.527129 2 O dyy 22 0.519265 1 O dyz
# 27 -0.408977 1 O dyy 23 -0.357489 1 O dzz
# 18 -0.342766 1 O dxx 25 0.327865 1 O dxy
#
# Vector 61 Occ=0.000000D+00 E= 6.928480D+00
# MO Center= 3.1D-02, -7.2D-02, -2.4D-02, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.946477 1 O s 39 -1.802490 2 O s
# 14 -1.144084 1 O s 43 1.074957 2 O s
# 49 -0.997319 2 O dxz 55 0.995272 2 O dxz
# 25 -0.944259 1 O dxy 19 0.907627 1 O dxy
# 28 0.813266 1 O dyz 22 -0.785745 1 O dyz
#
# Vector 62 Occ=0.000000D+00 E= 6.959019D+00
# MO Center= 2.3D-01, -2.4D-01, -2.0D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.221797 2 O s 10 -2.342269 1 O s
# 43 -1.412411 2 O s 14 1.322492 1 O s
# 41 1.275741 2 O py 49 1.020628 2 O dxz
# 55 -0.962055 2 O dxz 60 -0.891466 3 H s
# 54 -0.862568 2 O dxy 11 -0.839289 1 O px
#
# Vector 63 Occ=0.000000D+00 E= 7.094101D+00
# MO Center= 5.8D-02, -9.1D-02, -4.8D-02, r^2= 8.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.422126 2 O dxz 60 -1.103613 3 H s
# 39 0.994369 2 O s 55 -0.839951 2 O dxz
# 19 0.742202 1 O dxy 20 0.724391 1 O dxz
# 22 -0.675882 1 O dyz 26 -0.649655 1 O dxz
# 10 0.637067 1 O s 51 0.554685 2 O dyz
#
# Vector 64 Occ=0.000000D+00 E= 7.402187D+00
# MO Center= 1.4D-01, -1.7D-01, -1.2D-01, r^2= 7.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.354666 2 O s 60 -1.862284 3 H s
# 51 1.222825 2 O dyz 48 -1.178181 2 O dxy
# 57 -1.127955 2 O dyz 54 1.067823 2 O dxy
# 41 0.971515 2 O py 43 -0.817853 2 O s
# 20 -0.812541 1 O dxz 42 -0.698543 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.717681D+01
# MO Center= -1.6D-01, 6.6D-02, 1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.375122 1 O s 35 4.979694 2 O s
# 10 3.488100 1 O s 39 2.682799 2 O s
# 18 -2.573344 1 O dxx 21 -2.574780 1 O dyy
# 23 -2.571457 1 O dzz 47 -1.999040 2 O dxx
# 50 -2.007651 2 O dyy 52 -1.997767 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.750798D+01
# MO Center= 5.1D-02, -1.0D-01, -4.0D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.204709 2 O s 6 -4.811067 1 O s
# 39 4.672042 2 O s 10 -3.829939 1 O s
# 43 -3.125490 2 O s 14 2.695102 1 O s
# 47 -2.621084 2 O dxx 50 -2.620399 2 O dyy
# 52 -2.620520 2 O dzz 56 -2.053936 2 O dyy
#
# Vector 67 Occ=0.000000D+00 E= 6.500387D+01
# MO Center= -2.1D-01, 1.1D-01, 1.9D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.403648 1 O s 2 -3.439382 1 O s
# 10 3.399390 1 O s 35 3.042491 2 O s
# 31 -2.350652 2 O s 1 2.209335 1 O s
# 39 2.196809 2 O s 18 -1.777147 1 O dxx
# 21 -1.782209 1 O dyy 23 -1.778123 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.644656D+01
# MO Center= 1.0D-01, -1.4D-01, -8.6D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.716606 2 O s 35 4.435431 2 O s
# 10 -3.535330 1 O s 31 -3.549491 2 O s
# 43 -3.366085 2 O s 6 -2.999140 1 O s
# 14 2.819082 1 O s 2 2.427384 1 O s
# 30 2.232621 2 O s 47 -1.911260 2 O dxx
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.925838D+01
# MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552737 2 O s 31 0.463817 2 O s
# 39 0.027240 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.920648D+01
# MO Center= -4.8D-01, 3.1D-01, 4.4D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552839 1 O s 2 0.464168 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.185771D+00
# MO Center= 1.0D-01, -3.9D-02, -9.4D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.455382 2 O s 6 0.316610 1 O s
# 39 0.225005 2 O s 10 0.148787 1 O s
# 31 -0.149240 2 O s 2 -0.105091 1 O s
# 30 -0.096930 2 O s 37 0.083893 2 O py
# 1 -0.068498 1 O s 59 0.067336 3 H s
#
# Vector 4 Occ=1.000000D+00 E=-8.463042D-01
# MO Center= 6.2D-02, 4.9D-02, -6.4D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.459211 1 O s 10 0.329947 1 O s
# 35 -0.328585 2 O s 39 -0.246338 2 O s
# 2 -0.148756 1 O s 36 -0.119703 2 O px
# 38 0.116379 2 O pz 59 -0.108514 3 H s
# 31 0.105828 2 O s 60 -0.098058 3 H s
#
# Vector 5 Occ=1.000000D+00 E=-5.638821D-01
# MO Center= 7.2D-02, 1.8D-02, -7.1D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.229274 1 O s 6 0.195447 1 O s
# 60 0.191960 3 H s 39 -0.190533 2 O s
# 38 -0.185884 2 O pz 8 0.183948 1 O py
# 36 0.176974 2 O px 37 0.176875 2 O py
# 35 -0.171043 2 O s 59 0.131396 3 H s
#
# Vector 6 Occ=1.000000D+00 E=-4.805330D-01
# MO Center= -1.1D-02, -1.6D-01, 2.5D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.301917 2 O py 41 0.225197 2 O py
# 33 0.205622 2 O py 7 0.195945 1 O px
# 10 -0.188020 1 O s 9 -0.186802 1 O pz
# 39 -0.171301 2 O s 6 -0.140828 1 O s
# 11 0.136693 1 O px 3 0.132748 1 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.299818D-01
# MO Center= 1.5D-01, -1.5D-01, -1.3D-01, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.267007 2 O pz 36 0.255883 2 O px
# 42 0.229758 2 O pz 40 0.220186 2 O px
# 34 0.181313 2 O pz 32 0.173759 2 O px
# 9 0.150467 1 O pz 7 0.144198 1 O px
# 13 0.126313 1 O pz 11 0.121050 1 O px
#
# Vector 8 Occ=1.000000D+00 E=-2.937529D-01
# MO Center= -3.0D-01, 2.0D-01, 2.7D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.381437 1 O py 12 0.352613 1 O py
# 4 0.264217 1 O py 37 -0.171951 2 O py
# 39 0.148452 2 O s 60 -0.146404 3 H s
# 9 -0.144369 1 O pz 13 -0.142569 1 O pz
# 41 -0.142577 2 O py 33 -0.120270 2 O py
#
# Vector 9 Occ=0.000000D+00 E=-1.368620D-01
# MO Center= -2.4D-01, 1.4D-01, 2.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 0.288870 1 O pz 11 0.276835 1 O px
# 9 0.274888 1 O pz 7 0.263435 1 O px
# 42 -0.194416 2 O pz 38 -0.190585 2 O pz
# 5 0.189207 1 O pz 40 -0.186316 2 O px
# 36 -0.182645 2 O px 3 0.181324 1 O px
#
# Vector 10 Occ=0.000000D+00 E=-2.392412D-02
# MO Center= 1.1D+00, 5.9D-01, -1.2D+00, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.092208 3 H s 43 -0.772424 2 O s
# 61 0.646663 3 H s 35 -0.188652 2 O s
# 39 -0.177584 2 O s 45 -0.160420 2 O py
# 41 -0.117919 2 O py 60 0.111575 3 H s
# 14 -0.106647 1 O s 37 -0.102498 2 O py
#
# Vector 11 Occ=0.000000D+00 E= 5.797304D-02
# MO Center= -2.5D-01, 4.0D-01, 2.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.768843 2 O s 14 2.603482 1 O s
# 44 1.073039 2 O px 46 -0.955307 2 O pz
# 15 0.919268 1 O px 17 -0.807965 1 O pz
# 16 -0.793009 1 O py 45 -0.793261 2 O py
# 10 0.552992 1 O s 62 -0.555102 3 H s
#
# Vector 12 Occ=0.000000D+00 E= 1.070353D-01
# MO Center= 8.4D-01, -1.8D-01, -7.8D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.709904 3 H s 43 -1.309169 2 O s
# 62 -1.122373 3 H s 44 -0.505094 2 O px
# 46 0.497421 2 O pz 41 -0.399939 2 O py
# 39 -0.329494 2 O s 16 0.306976 1 O py
# 60 0.232154 3 H s 42 0.205864 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.375316D-01
# MO Center= 2.5D-01, -2.2D-01, -2.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.729723 2 O pz 44 0.699321 2 O px
# 42 -0.290118 2 O pz 40 -0.278031 2 O px
# 17 0.235324 1 O pz 15 0.225520 1 O px
# 13 -0.190150 1 O pz 11 -0.182228 1 O px
# 38 -0.079189 2 O pz 36 -0.075890 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.415688D-01
# MO Center= 2.3D-01, -3.4D-01, -1.9D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.668288 1 O s 61 1.581805 3 H s
# 62 -1.323176 3 H s 39 -1.137249 2 O s
# 10 -1.009378 1 O s 45 -0.975137 2 O py
# 46 0.222124 2 O pz 43 -0.152123 2 O s
# 11 0.141968 1 O px 13 -0.141648 1 O pz
#
# Vector 15 Occ=0.000000D+00 E= 1.730925D-01
# MO Center= 5.8D-02, 3.9D-01, -9.2D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.338786 2 O s 14 -1.598308 1 O s
# 61 -1.527995 3 H s 45 1.140429 2 O py
# 16 0.873673 1 O py 39 -0.750108 2 O s
# 44 -0.698965 2 O px 46 0.564858 2 O pz
# 12 -0.502901 1 O py 40 0.473820 2 O px
#
# Vector 16 Occ=0.000000D+00 E= 1.891170D-01
# MO Center= -5.4D-01, 4.0D-02, 5.1D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.637684 2 O s 15 -1.327392 1 O px
# 17 1.236826 1 O pz 14 -0.912814 1 O s
# 45 0.879081 2 O py 46 -0.840994 2 O pz
# 44 0.793108 2 O px 61 -0.764438 3 H s
# 62 -0.609226 3 H s 39 -0.477299 2 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.035695D-01
# MO Center= -7.8D-02, -1.4D-01, 8.7D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.883834 1 O s 45 -1.473087 2 O py
# 43 -1.268677 2 O s 17 -1.036011 1 O pz
# 15 0.992536 1 O px 16 0.921438 1 O py
# 44 0.906128 2 O px 62 -0.781108 3 H s
# 46 -0.732766 2 O pz 10 -0.565183 1 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.140963D-01
# MO Center= -3.4D-01, 2.1D-01, 3.1D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.310486 1 O pz 15 1.255887 1 O px
# 46 -1.098440 2 O pz 44 -1.052675 2 O px
# 13 -0.341900 1 O pz 11 -0.327656 1 O px
# 42 0.228488 2 O pz 40 0.218969 2 O px
# 16 0.120642 1 O py 45 -0.101119 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.203896D-01
# MO Center= 3.3D-01, -1.0D-01, -3.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.460712 2 O s 61 -5.288087 3 H s
# 45 3.402224 2 O py 14 -1.564648 1 O s
# 39 -1.334553 2 O s 46 -1.270677 2 O pz
# 44 0.999097 2 O px 16 -0.867656 1 O py
# 10 -0.800048 1 O s 62 -0.574939 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.163644D-01
# MO Center= -2.1D-01, -2.3D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.333586 2 O s 14 17.666166 1 O s
# 15 4.140263 1 O px 44 3.974798 2 O px
# 17 -3.671851 1 O pz 45 -3.503137 2 O py
# 46 -3.486703 2 O pz 16 -3.214440 1 O py
# 10 -2.442811 1 O s 39 2.151150 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.788147D-01
# MO Center= 9.6D-01, 4.1D-01, -9.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 5.001643 3 H s 14 -1.778215 1 O s
# 60 -1.766685 3 H s 46 1.178679 2 O pz
# 44 -1.154686 2 O px 62 -0.933251 3 H s
# 45 -0.783197 2 O py 16 0.570695 1 O py
# 39 -0.567954 2 O s 15 -0.432982 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.468331D-01
# MO Center= 7.7D-01, 2.1D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.861036 3 H pz 66 0.825164 3 H px
# 42 -0.285273 2 O pz 40 -0.273388 2 O px
# 46 -0.255778 2 O pz 44 -0.245122 2 O px
# 25 0.085165 1 O dxy 17 0.083278 1 O pz
# 28 0.083211 1 O dyz 15 0.079808 1 O px
#
# Vector 23 Occ=0.000000D+00 E= 6.807928D-01
# MO Center= 6.3D-01, 2.8D-01, -6.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.728433 1 O s 43 1.328908 2 O s
# 39 -1.197429 2 O s 14 -1.139827 1 O s
# 41 -0.963740 2 O py 66 -0.790220 3 H px
# 60 0.696641 3 H s 68 0.698370 3 H pz
# 67 0.640110 3 H py 61 -0.626521 3 H s
#
# Vector 24 Occ=0.000000D+00 E= 8.398767D-01
# MO Center= -4.9D-02, -5.7D-01, 1.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.158765 1 O s 14 -2.692871 1 O s
# 60 2.592066 3 H s 43 2.036538 2 O s
# 41 -1.971127 2 O py 42 1.492999 2 O pz
# 39 -1.450515 2 O s 40 -1.368555 2 O px
# 6 -1.190632 1 O s 67 -1.152154 3 H py
#
# Vector 25 Occ=0.000000D+00 E= 8.865309D-01
# MO Center= -2.9D-01, 2.2D-01, 2.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.369778 2 O s 43 -2.669470 2 O s
# 60 -2.591493 3 H s 41 2.574361 2 O py
# 10 2.023808 1 O s 45 -1.355014 2 O py
# 61 1.309942 3 H s 35 -1.270591 2 O s
# 6 -1.195731 1 O s 11 -1.103149 1 O px
#
# Vector 26 Occ=0.000000D+00 E= 9.063742D-01
# MO Center= 6.1D-01, -4.4D-01, -5.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.356965 2 O s 39 4.291870 2 O s
# 35 -1.592904 2 O s 40 1.569429 2 O px
# 42 -1.468596 2 O pz 14 1.279052 1 O s
# 10 1.247140 1 O s 61 1.228285 3 H s
# 60 -1.091507 3 H s 11 0.853049 1 O px
#
# Vector 27 Occ=0.000000D+00 E= 9.720078D-01
# MO Center= 1.9D-01, -2.6D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 1.055450 2 O pz 40 1.011477 2 O px
# 38 -0.528848 2 O pz 36 -0.506815 2 O px
# 46 -0.500262 2 O pz 44 -0.479420 2 O px
# 13 0.397569 1 O pz 11 0.381005 1 O px
# 9 -0.310962 1 O pz 7 -0.298006 1 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.022179D+00
# MO Center= -1.7D-01, 2.9D-02, 1.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.215577 3 H s 41 1.168303 2 O py
# 45 -1.082417 2 O py 43 -1.066459 2 O s
# 11 0.806628 1 O px 13 -0.713878 1 O pz
# 39 0.677501 2 O s 12 -0.642456 1 O py
# 60 -0.592823 3 H s 16 0.549670 1 O py
#
# Vector 29 Occ=0.000000D+00 E= 1.036421D+00
# MO Center= -3.7D-01, 5.9D-01, 3.0D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.651033 1 O s 43 -3.334901 2 O s
# 10 -2.681395 1 O s 39 2.635737 2 O s
# 12 -1.147722 1 O py 13 1.054758 1 O pz
# 45 -1.058495 2 O py 15 1.047482 1 O px
# 17 -1.029894 1 O pz 11 -0.990360 1 O px
#
# Vector 30 Occ=0.000000D+00 E= 1.061131D+00
# MO Center= -3.1D-01, 1.7D-01, 2.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.205355 1 O pz 11 1.155137 1 O px
# 42 -0.844102 2 O pz 40 -0.808934 2 O px
# 17 -0.780372 1 O pz 15 -0.747861 1 O px
# 46 0.604524 2 O pz 44 0.579338 2 O px
# 9 -0.532315 1 O pz 7 -0.510138 1 O px
#
# Vector 31 Occ=0.000000D+00 E= 1.086055D+00
# MO Center= -2.1D-01, -2.9D-01, 2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.824311 2 O s 14 10.253482 1 O s
# 39 8.066070 2 O s 10 -8.021013 1 O s
# 44 2.250817 2 O px 15 2.209597 1 O px
# 6 2.052285 1 O s 35 -2.041935 2 O s
# 16 -1.975705 1 O py 46 -1.980750 2 O pz
#
# Vector 32 Occ=0.000000D+00 E= 1.240716D+00
# MO Center= 6.1D-01, 2.7D-01, -6.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.216783 3 H s 67 -1.427606 3 H py
# 10 -1.224726 1 O s 43 -1.137457 2 O s
# 68 1.028073 3 H pz 60 1.012764 3 H s
# 66 -0.935629 3 H px 39 -0.901322 2 O s
# 45 -0.660873 2 O py 37 -0.559474 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.274871D+00
# MO Center= -5.2D-02, -2.8D-02, 5.2D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.559244 2 O dyz 24 0.484661 1 O dxx
# 29 -0.464763 1 O dzz 54 0.460022 2 O dxy
# 53 -0.435057 2 O dxx 58 0.386852 2 O dzz
# 28 -0.258925 1 O dyz 13 -0.190574 1 O pz
# 11 -0.182634 1 O px 25 -0.160577 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.437898D+00
# MO Center= -2.8D-01, 2.3D-01, 2.5D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 0.997631 1 O dxy 28 0.983292 1 O dyz
# 54 0.362861 2 O dxy 68 -0.356836 3 H pz
# 29 -0.348835 1 O dzz 66 -0.341970 3 H px
# 57 0.325112 2 O dyz 58 -0.295247 2 O dzz
# 42 0.277724 2 O pz 40 0.266153 2 O px
#
# Vector 35 Occ=0.000000D+00 E= 1.481096D+00
# MO Center= 5.1D-02, 2.8D-02, -5.2D-02, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.394712 3 H s 39 -1.021792 2 O s
# 67 -0.925712 3 H py 40 -0.917490 2 O px
# 42 0.914168 2 O pz 27 -0.585914 1 O dyy
# 10 -0.573886 1 O s 56 0.558174 2 O dyy
# 25 0.413967 1 O dxy 54 -0.391137 2 O dxy
#
# Vector 36 Occ=0.000000D+00 E= 1.568667D+00
# MO Center= -1.7D-01, 3.4D-01, 1.3D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.904709 2 O s 61 -1.698263 3 H s
# 26 -1.022806 1 O dxz 28 -0.718355 1 O dyz
# 41 0.672121 2 O py 68 -0.657765 3 H pz
# 66 0.652888 3 H px 10 -0.615094 1 O s
# 14 0.546683 1 O s 27 0.515184 1 O dyy
#
# Vector 37 Occ=0.000000D+00 E= 1.770636D+00
# MO Center= 2.9D-01, -1.4D-01, -2.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.115768 2 O dxy 57 1.059789 2 O dyz
# 58 -0.596846 2 O dzz 68 -0.553631 3 H pz
# 66 -0.530565 3 H px 53 0.494224 2 O dxx
# 25 -0.468988 1 O dxy 28 -0.445730 1 O dyz
# 42 0.338017 2 O pz 40 0.323934 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.944524D+00
# MO Center= 7.2D-02, -4.4D-02, -6.5D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.473444 2 O s 55 -1.104276 2 O dxz
# 60 0.925674 3 H s 35 -0.786811 2 O s
# 61 -0.730069 3 H s 40 -0.716092 2 O px
# 54 -0.692747 2 O dxy 42 0.661138 2 O pz
# 25 -0.576185 1 O dxy 57 0.572770 2 O dyz
#
# Vector 39 Occ=0.000000D+00 E= 2.136361D+00
# MO Center= 2.4D-01, -2.0D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.113545 2 O s 60 -5.440501 3 H s
# 41 3.352848 2 O py 43 -2.016344 2 O s
# 61 1.456269 3 H s 42 -1.357648 2 O pz
# 68 -1.344459 3 H pz 66 1.299044 3 H px
# 10 -1.205885 1 O s 40 1.094590 2 O px
#
# Vector 40 Occ=0.000000D+00 E= 2.156395D+00
# MO Center= -8.1D-02, 4.3D-03, 7.7D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.825899 1 O dxx 53 0.774439 2 O dxx
# 29 -0.765745 1 O dzz 57 -0.737211 2 O dyz
# 28 -0.723919 1 O dyz 58 -0.712611 2 O dzz
# 54 -0.569234 2 O dxy 25 -0.546864 1 O dxy
# 42 -0.526264 2 O pz 13 0.503659 1 O pz
#
# Vector 41 Occ=0.000000D+00 E= 2.224587D+00
# MO Center= 2.0D-01, -9.7D-02, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.342770 2 O s 60 -5.263564 3 H s
# 41 1.984956 2 O py 43 -1.799890 2 O s
# 67 1.738486 3 H py 55 -1.594810 2 O dxz
# 57 -1.306645 2 O dyz 54 1.272824 2 O dxy
# 42 -1.201764 2 O pz 68 -1.125815 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.467387D+00
# MO Center= -3.1D-02, 1.7D-01, 1.4D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.394166 2 O s 10 -5.536055 1 O s
# 14 3.818098 1 O s 43 -3.835601 2 O s
# 11 -2.036020 1 O px 13 1.814486 1 O pz
# 26 1.715234 1 O dxz 40 -1.679274 2 O px
# 55 -1.638104 2 O dxz 41 1.629512 2 O py
#
# Vector 43 Occ=0.000000D+00 E= 2.631506D+00
# MO Center= 5.0D-01, -5.1D-02, -4.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.677322 1 O s 54 1.493199 2 O dxy
# 40 1.477023 2 O px 57 -1.413488 2 O dyz
# 42 -1.333214 2 O pz 11 1.111494 1 O px
# 59 -1.087429 3 H s 14 -1.044577 1 O s
# 60 1.042257 3 H s 61 -1.004530 3 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.918487D+00
# MO Center= -3.4D-01, 2.2D-01, 3.0D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.974356 1 O s 14 -2.757701 1 O s
# 39 2.518115 2 O s 24 -2.057537 1 O dxx
# 29 -2.064519 1 O dzz 27 -2.037585 1 O dyy
# 56 -0.864527 2 O dyy 60 -0.853792 3 H s
# 58 -0.847644 2 O dzz 53 -0.815217 2 O dxx
#
# Vector 45 Occ=0.000000D+00 E= 3.061222D+00
# MO Center= 2.5D-01, -2.3D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.765137 2 O s 43 -5.945838 2 O s
# 10 -4.742108 1 O s 14 4.532078 1 O s
# 56 -2.181488 2 O dyy 58 -2.180249 2 O dzz
# 53 -2.163965 2 O dxx 61 1.345899 3 H s
# 27 1.223619 1 O dyy 24 1.175066 1 O dxx
#
# Vector 46 Occ=0.000000D+00 E= 3.672154D+00
# MO Center= 8.2D-01, 3.0D-01, -8.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890696 3 H pz 63 0.853588 3 H px
# 68 -0.492760 3 H pz 66 -0.472231 3 H px
# 54 -0.159201 2 O dxy 57 -0.142669 2 O dyz
# 46 0.141625 2 O pz 44 0.135725 2 O px
# 58 0.129376 2 O dzz 38 0.116056 2 O pz
#
# Vector 47 Occ=0.000000D+00 E= 3.832532D+00
# MO Center= 7.7D-01, 2.8D-01, -7.6D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.990392 3 H py 63 -0.602189 3 H px
# 67 -0.585790 3 H py 43 0.491515 2 O s
# 65 0.485925 3 H pz 39 -0.467883 2 O s
# 14 -0.379289 1 O s 55 -0.371616 2 O dxz
# 66 0.351002 3 H px 12 0.335790 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.053507D+00
# MO Center= 7.0D-01, 1.1D-01, -6.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.369931 3 H s 39 -1.114519 2 O s
# 14 -0.988503 1 O s 60 -0.795526 3 H s
# 57 -0.780639 2 O dyz 64 0.767960 3 H py
# 54 0.721901 2 O dxy 65 -0.719483 3 H pz
# 10 0.703954 1 O s 63 0.676990 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.703739D+00
# MO Center= -3.4D-02, -3.4D-02, 3.6D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.727311 1 O px 37 0.721424 2 O py
# 41 -0.683730 2 O py 36 -0.663769 2 O px
# 9 -0.652002 1 O pz 33 -0.605557 2 O py
# 3 -0.583941 1 O px 38 0.569701 2 O pz
# 5 0.523099 1 O pz 32 0.511232 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.822914D+00
# MO Center= 4.9D-02, -9.0D-02, -3.9D-02, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.851775 2 O pz 36 0.816289 2 O px
# 34 -0.710599 2 O pz 32 -0.680994 2 O px
# 9 0.673732 1 O pz 7 0.645663 1 O px
# 5 -0.568486 1 O pz 3 -0.544802 1 O px
# 42 -0.467125 2 O pz 40 -0.447664 2 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.921070D+00
# MO Center= -4.7D-01, 3.0D-01, 4.2D-01, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.361798 1 O py 4 -1.123491 1 O py
# 12 -0.806562 1 O py 9 -0.542565 1 O pz
# 5 0.445190 1 O pz 7 0.435336 1 O px
# 3 -0.356619 1 O px 16 0.345793 1 O py
# 13 0.297682 1 O pz 39 -0.288409 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.997881D+00
# MO Center= -1.5D-01, 6.1D-02, 1.4D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.871678 1 O pz 7 0.835362 1 O px
# 5 -0.721892 1 O pz 38 -0.697803 2 O pz
# 3 -0.691816 1 O px 36 -0.668731 2 O px
# 34 0.570790 2 O pz 13 -0.560085 1 O pz
# 32 0.547009 2 O px 11 -0.536750 1 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.657474D+00
# MO Center= 3.8D-01, -1.2D-01, -3.5D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.671553 3 H s 37 1.653632 2 O py
# 33 -1.061947 2 O py 55 -0.863999 2 O dxz
# 56 0.689852 2 O dyy 57 -0.672135 2 O dyz
# 54 0.569492 2 O dxy 38 -0.565440 2 O pz
# 64 0.509062 3 H py 67 0.485414 3 H py
#
# Vector 54 Occ=0.000000D+00 E= 6.211434D+00
# MO Center= 2.9D-02, -3.6D-02, -2.4D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.201650 2 O px 38 -1.133465 2 O pz
# 54 1.070118 2 O dxy 57 -1.034752 2 O dyz
# 7 0.914161 1 O px 26 -0.818283 1 O dxz
# 9 -0.808897 1 O pz 8 -0.729724 1 O py
# 32 -0.727673 2 O px 60 -0.717974 3 H s
#
# Vector 55 Occ=0.000000D+00 E= 6.664484D+00
# MO Center= -2.6D-01, 1.4D-01, 2.4D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 0.980517 1 O dxy 22 0.930144 1 O dyz
# 48 0.654603 2 O dxy 51 0.649560 2 O dyz
# 23 -0.530606 1 O dzz 18 0.440481 1 O dxx
# 25 -0.438104 1 O dxy 28 -0.417481 1 O dyz
# 54 -0.314746 2 O dxy 57 -0.310296 2 O dyz
#
# Vector 56 Occ=0.000000D+00 E= 6.736065D+00
# MO Center= -4.7D-01, 3.1D-01, 4.3D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.032060 1 O dxz 21 -0.834683 1 O dyy
# 22 0.689978 1 O dyz 39 0.550958 2 O s
# 26 -0.447661 1 O dxz 18 0.421915 1 O dxx
# 23 0.415904 1 O dzz 27 0.395611 1 O dyy
# 19 -0.378595 1 O dxy 28 -0.377190 1 O dyz
#
# Vector 57 Occ=0.000000D+00 E= 6.758941D+00
# MO Center= 1.8D-01, -1.9D-01, -1.5D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.920268 2 O dyz 48 0.768671 2 O dxy
# 47 -0.652802 2 O dxx 22 -0.612964 1 O dyz
# 52 0.572938 2 O dzz 19 -0.545841 1 O dxy
# 57 -0.482601 2 O dyz 54 -0.405169 2 O dxy
# 53 0.331167 2 O dxx 58 -0.289190 2 O dzz
#
# Vector 58 Occ=0.000000D+00 E= 6.818370D+00
# MO Center= 2.0D-01, -2.1D-01, -1.7D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.769474 2 O dzz 48 0.749165 2 O dxy
# 47 0.704004 2 O dxx 51 0.640329 2 O dyz
# 22 -0.612225 1 O dyz 19 -0.608383 1 O dxy
# 58 0.488323 2 O dzz 53 -0.450064 2 O dxx
# 54 -0.441510 2 O dxy 28 0.387649 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.843070D+00
# MO Center= -2.9D-01, 1.8D-01, 2.6D-01, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.023845 1 O dxz 19 -0.698661 1 O dxy
# 21 0.618693 1 O dyy 22 0.590950 1 O dyz
# 26 -0.565643 1 O dxz 50 -0.518409 2 O dyy
# 27 -0.377929 1 O dyy 25 0.352844 1 O dxy
# 23 -0.326021 1 O dzz 18 -0.308846 1 O dxx
#
# Vector 60 Occ=0.000000D+00 E= 6.868635D+00
# MO Center= -3.3D-01, 1.9D-01, 3.0D-01, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 18 0.844322 1 O dxx 23 -0.795502 1 O dzz
# 22 -0.603543 1 O dyz 51 -0.581557 2 O dyz
# 24 -0.557940 1 O dxx 29 0.524943 1 O dzz
# 48 -0.522778 2 O dxy 57 0.469811 2 O dyz
# 19 -0.427109 1 O dxy 28 0.406753 1 O dyz
#
# Vector 61 Occ=0.000000D+00 E= 6.941134D+00
# MO Center= 7.0D-02, -1.0D-01, -5.8D-02, r^2= 8.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.511587 1 O s 39 -1.234189 2 O s
# 14 -0.908442 1 O s 49 -0.878261 2 O dxz
# 55 0.858423 2 O dxz 25 -0.838817 1 O dxy
# 43 0.831485 2 O s 19 0.809545 1 O dxy
# 56 0.777109 2 O dyy 50 -0.761544 2 O dyy
#
# Vector 62 Occ=0.000000D+00 E= 6.985999D+00
# MO Center= 2.0D-01, -2.2D-01, -1.7D-01, r^2= 7.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.311981 2 O s 10 -2.658836 1 O s
# 43 -1.570536 2 O s 14 1.505620 1 O s
# 41 1.219980 2 O py 49 1.060974 2 O dxz
# 55 -1.038159 2 O dxz 54 -0.960945 2 O dxy
# 26 0.947908 1 O dxz 11 -0.932819 1 O px
#
# Vector 63 Occ=0.000000D+00 E= 7.120936D+00
# MO Center= 7.7D-02, -1.0D-01, -6.4D-02, r^2= 8.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.467220 2 O dxz 39 1.256582 2 O s
# 60 -1.222146 3 H s 55 -0.882276 2 O dxz
# 20 0.756754 1 O dxz 19 0.712889 1 O dxy
# 22 -0.629499 1 O dyz 26 -0.626626 1 O dxz
# 51 0.541561 2 O dyz 42 -0.526681 2 O pz
#
# Vector 64 Occ=0.000000D+00 E= 7.415573D+00
# MO Center= 1.2D-01, -1.5D-01, -1.0D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.424542 2 O s 60 -1.847728 3 H s
# 51 1.197854 2 O dyz 48 -1.149367 2 O dxy
# 57 -1.100367 2 O dyz 54 1.036483 2 O dxy
# 41 0.987948 2 O py 20 -0.881022 1 O dxz
# 43 -0.878746 2 O s 42 -0.665435 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.720293D+01
# MO Center= -1.3D-01, 4.6D-02, 1.2D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.219630 1 O s 35 5.173351 2 O s
# 10 3.364636 1 O s 39 2.829184 2 O s
# 18 -2.507708 1 O dxx 21 -2.508499 1 O dyy
# 23 -2.505857 1 O dzz 47 -2.080967 2 O dxx
# 50 -2.089402 2 O dyy 52 -2.079702 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.753087D+01
# MO Center= 2.4D-02, -8.3D-02, -1.6D-02, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.044077 2 O s 6 -5.009880 1 O s
# 39 4.584010 2 O s 10 -3.937397 1 O s
# 43 -3.114081 2 O s 14 2.725385 1 O s
# 47 -2.556620 2 O dxx 50 -2.555435 2 O dyy
# 52 -2.556119 2 O dzz 18 2.122004 1 O dxx
#
# Vector 67 Occ=0.000000D+00 E= 6.501630D+01
# MO Center= -2.0D-01, 1.1D-01, 1.9D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.394595 1 O s 2 -3.432028 1 O s
# 10 3.388444 1 O s 35 3.055972 2 O s
# 31 -2.361452 2 O s 1 2.204622 1 O s
# 39 2.211113 2 O s 18 -1.773122 1 O dxx
# 21 -1.778233 1 O dyy 23 -1.774101 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.645613D+01
# MO Center= 1.0D-01, -1.4D-01, -8.4D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.709834 2 O s 35 4.426234 2 O s
# 10 -3.545652 1 O s 31 -3.542350 2 O s
# 43 -3.365698 2 O s 6 -3.012744 1 O s
# 14 2.822580 1 O s 2 2.437916 1 O s
# 30 2.227990 2 O s 47 -1.907590 2 O dxx
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 7 6 9 8 10
# overlap 1.000 1.000 0.999 0.997 0.997 0.982 0.998 0.978 1.000 0.999
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.996 0.999 0.997 0.998 0.988 0.995 0.995 0.994 0.997 1.000
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 30 29
# overlap 1.000 1.000 1.000 0.999 0.998 1.000 0.980 0.999 0.979 1.000
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 40 39
# overlap 1.000 0.999 1.000 0.999 0.990 0.989 0.999 0.999 1.000 0.999
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 50
# overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.988
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 51 52 53 54 55 56 57 58 60 59
# overlap 1.000 0.988 1.000 1.000 0.993 0.991 0.969 0.986 0.973 0.996
#
#
# alpha 61 62 63 64 65 66 67 68
# beta 61 62 63 64 65 66 67 68
# overlap 0.983 0.982 0.995 0.999 0.999 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.04825887 y = -0.01238913 z = 0.04738883
#
# moments of inertia (a.u.)
# ------------------
# 32.423813258193 15.146017561503 21.675941784368
# 15.146017561503 43.618991103807 -13.329455783759
# 21.675941784368 -13.329455783759 36.951260701537
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -8.000000 17.000000
#
# 1 1 0 0 0.591608 0.530354 0.064387 -0.003134
# 1 0 1 0 0.305903 -0.027992 0.222448 0.111447
# 1 0 0 1 -0.595121 -0.505682 -0.082183 -0.007256
#
# 2 2 0 0 -7.660609 -11.227673 -9.780907 13.347971
# 2 1 1 0 0.709595 4.184399 3.585373 -7.060177
# 2 1 0 1 -0.664272 5.952948 5.524689 -12.141909
# 2 0 2 0 -8.760819 -8.032711 -7.372959 6.644851
# 2 0 1 1 -0.636283 -3.695340 -3.095256 6.154313
# 2 0 0 2 -7.590422 -9.978715 -8.681195 11.069488
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 3
# No. of electrons : 17
# Alpha electrons : 9
# Beta electrons : 8
# 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: 68
# number of shells: 28
# 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.
# --- ---------- --------- --------- ---------
# O 0.60 49 10.0 434
# H 0.35 45 9.0 434
# Grid pruning is: on
# Number of quadrature shells: 143
# 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=H1O2 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 O -0.915207 0.590739 0.822694 0.000322 -0.000357 -0.000276
# 2 O 0.714852 -0.656436 -0.624639 -0.000130 0.000790 0.000052
# 3 H 1.599698 0.637026 -1.591696 -0.000192 -0.000433 0.000224
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.00 | 1.63 |
# ----------------------------------------
# | WALL | 0.01 | 1.63 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 2 -150.96559284 -1.5D-05 0.00054 0.00044 0.00399 0.00645 38.8
#
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.32899 -0.00054
# 2 Stretch 2 3 0.97449 -0.00052
# 3 Bend 1 2 3 105.40861 0.00011
#
# 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=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 3
# No. of electrons : 17
# Alpha electrons : 9
# Beta electrons : 8
# 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: 68
# number of shells: 28
# 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.
# --- ---------- --------- --------- ---------
# O 0.60 49 10.0 434
# H 0.35 45 9.0 434
# Grid pruning is: on
# Number of quadrature shells: 143
# 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=H1O2 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 38.8
# Time prior to 1st pass: 38.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256826
# Stack Space remaining (MW): 62.26 62258492
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -150.9655925798 -1.83D+02 1.63D-05 2.31D-06 39.8
# 1.74D-05 2.25D-06
# d= 0,ls=0.0,diis 2 -150.9655923010 2.79D-07 1.06D-05 3.84D-06 40.9
# 1.32D-05 3.91D-06
# d= 0,ls=0.0,diis 3 -150.9655933640 -1.06D-06 3.88D-06 7.54D-07 41.9
# 4.19D-06 7.10D-07
# d= 0,ls=0.0,diis 4 -150.9655936044 -2.40D-07 7.30D-07 1.11D-08 42.9
# 7.49D-07 1.04D-08
#
#
# Total DFT energy = -150.965593604382
# One electron energy = -270.941617461000
# Coulomb energy = 105.296428489735
# Exchange-Corr. energy = -17.423633820114
# Nuclear repulsion energy = 32.103229186997
#
# Numeric. integr. density = 17.000000214483
#
# Total iterative time = 4.1s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.926696D+01
# MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552549 2 O s 31 0.463642 2 O s
# 39 0.029034 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.922760D+01
# MO Center= -4.8D-01, 3.1D-01, 4.4D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552380 1 O s 2 0.463752 1 O s
# 10 0.027928 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.212454D+00
# MO Center= 7.0D-02, -2.4D-02, -6.5D-02, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.447518 2 O s 6 0.350239 1 O s
# 39 0.207460 2 O s 10 0.161779 1 O s
# 31 -0.145619 2 O s 2 -0.114340 1 O s
# 30 -0.094575 2 O s 37 0.080728 2 O py
# 1 -0.074360 1 O s 7 0.065926 1 O px
#
# Vector 4 Occ=1.000000D+00 E=-8.881552D-01
# MO Center= 4.5D-02, 5.2D-02, -4.8D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.471976 1 O s 35 -0.358566 2 O s
# 10 0.328678 1 O s 39 -0.261771 2 O s
# 2 -0.151061 1 O s 31 0.115181 2 O s
# 36 -0.105630 2 O px 38 0.103104 2 O pz
# 59 -0.101927 3 H s 1 -0.097367 1 O s
#
# Vector 5 Occ=1.000000D+00 E=-5.788587D-01
# MO Center= 7.5D-02, 2.5D-02, -7.4D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.213344 1 O s 38 -0.197470 2 O pz
# 8 0.192329 1 O py 36 0.190708 2 O px
# 60 0.188130 3 H s 6 0.182786 1 O s
# 39 -0.167087 2 O s 37 0.159760 2 O py
# 35 -0.147921 2 O s 34 -0.133551 2 O pz
#
# Vector 6 Occ=1.000000D+00 E=-5.084739D-01
# MO Center= -5.4D-03, -3.7D-02, 8.5D-03, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.238011 2 O pz 36 0.228095 2 O px
# 9 0.218265 1 O pz 7 0.209172 1 O px
# 42 0.183072 2 O pz 40 0.175445 2 O px
# 13 0.162552 1 O pz 34 0.161443 2 O pz
# 11 0.155780 1 O px 32 0.154717 2 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.959841D-01
# MO Center= 1.7D-02, -1.8D-01, -1.2D-04, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.309686 2 O py 41 0.227264 2 O py
# 33 0.211537 2 O py 7 0.197601 1 O px
# 9 -0.189713 1 O pz 39 -0.177161 2 O s
# 10 -0.158427 1 O s 11 0.136591 1 O px
# 3 0.133511 1 O px 13 -0.132273 1 O pz
#
# Vector 8 Occ=1.000000D+00 E=-3.189431D-01
# MO Center= -8.4D-02, 2.1D-02, 7.9D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.269253 1 O pz 7 0.258036 1 O px
# 13 0.243855 1 O pz 38 -0.243557 2 O pz
# 11 0.233696 1 O px 36 -0.233410 2 O px
# 42 -0.224052 2 O pz 40 -0.214718 2 O px
# 5 0.185480 1 O pz 3 0.177753 1 O px
#
# Vector 9 Occ=1.000000D+00 E=-3.131858D-01
# MO Center= -2.9D-01, 1.9D-01, 2.6D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.386337 1 O py 12 0.347409 1 O py
# 4 0.266877 1 O py 37 -0.178360 2 O py
# 39 0.148383 2 O s 41 -0.145899 2 O py
# 9 -0.144524 1 O pz 60 -0.144789 3 H s
# 13 -0.138238 1 O pz 33 -0.124618 2 O py
#
# Vector 10 Occ=0.000000D+00 E=-2.582122D-02
# MO Center= 1.1D+00, 5.6D-01, -1.1D+00, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.063740 3 H s 43 -0.785554 2 O s
# 61 0.647782 3 H s 35 -0.197200 2 O s
# 39 -0.197652 2 O s 45 -0.168591 2 O py
# 41 -0.126835 2 O py 60 0.119031 3 H s
# 37 -0.109859 2 O py 10 0.102089 1 O s
#
# Vector 11 Occ=0.000000D+00 E= 4.568111D-02
# MO Center= -2.2D-01, 3.6D-01, 1.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.328421 2 O s 14 2.249721 1 O s
# 44 0.955566 2 O px 46 -0.853210 2 O pz
# 15 0.803086 1 O px 17 -0.705374 1 O pz
# 16 -0.697959 1 O py 45 -0.679400 2 O py
# 10 0.543199 1 O s 62 -0.541705 3 H s
#
# Vector 12 Occ=0.000000D+00 E= 1.056091D-01
# MO Center= 8.1D-01, -1.6D-01, -7.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.708653 3 H s 43 -1.435634 2 O s
# 62 -1.132852 3 H s 44 -0.451054 2 O px
# 46 0.448943 2 O pz 41 -0.391554 2 O py
# 39 -0.312738 2 O s 16 0.266000 1 O py
# 60 0.240667 3 H s 42 0.216262 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.297270D-01
# MO Center= 1.7D-01, -1.7D-01, -1.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.665288 2 O pz 44 0.637571 2 O px
# 17 0.299713 1 O pz 15 0.287226 1 O px
# 42 -0.268059 2 O pz 40 -0.256891 2 O px
# 13 -0.175399 1 O pz 11 -0.168092 1 O px
# 38 -0.078377 2 O pz 36 -0.075112 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.392310D-01
# MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.553132 1 O s 61 1.488796 3 H s
# 62 -1.334258 3 H s 39 -1.167350 2 O s
# 10 -1.000651 1 O s 45 -0.879160 2 O py
# 46 0.242824 2 O pz 44 -0.168927 2 O px
# 11 0.163883 1 O px 13 -0.159848 1 O pz
#
# Vector 15 Occ=0.000000D+00 E= 1.626613D-01
# MO Center= 1.6D-02, 3.5D-01, -4.7D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.450277 2 O s 14 -2.083369 1 O s
# 61 -1.351851 3 H s 45 1.251308 2 O py
# 16 0.958571 1 O py 44 -0.818480 2 O px
# 46 0.669185 2 O pz 15 -0.617868 1 O px
# 39 -0.620210 2 O s 17 0.503880 1 O pz
#
# Vector 16 Occ=0.000000D+00 E= 1.883457D-01
# MO Center= -4.9D-01, 2.0D-02, 4.7D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.347506 2 O s 15 -1.327508 1 O px
# 17 1.247415 1 O pz 14 -0.913942 1 O s
# 46 -0.852359 2 O pz 45 0.840539 2 O py
# 44 0.808671 2 O px 61 -0.620951 3 H s
# 62 -0.547456 3 H s 39 -0.360363 2 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.011912D-01
# MO Center= -2.5D-02, -7.7D-02, 3.1D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.723808 1 O s 45 -1.182871 2 O py
# 44 0.979910 2 O px 17 -0.951210 1 O pz
# 16 0.916737 1 O py 15 0.904519 1 O px
# 62 -0.850057 3 H s 46 -0.830207 2 O pz
# 61 -0.715876 3 H s 10 -0.592027 1 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.014627D-01
# MO Center= -2.7D-01, 1.6D-01, 2.4D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.284884 1 O pz 15 1.231339 1 O px
# 46 -1.130236 2 O pz 44 -1.083161 2 O px
# 13 -0.276697 1 O pz 11 -0.265166 1 O px
# 42 0.218133 2 O pz 40 0.209048 2 O px
# 16 0.118278 1 O py 45 -0.104039 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.189519D-01
# MO Center= 3.1D-01, -1.3D-01, -2.9D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.565097 2 O s 61 -5.313597 3 H s
# 45 3.511728 2 O py 14 -1.715729 1 O s
# 39 -1.366256 2 O s 46 -1.222295 2 O pz
# 44 0.938091 2 O px 16 -0.896394 1 O py
# 10 -0.755694 1 O s 62 -0.530025 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.137057D-01
# MO Center= -2.0D-01, -2.5D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.307404 2 O s 14 17.600432 1 O s
# 15 4.132222 1 O px 44 3.965576 2 O px
# 17 -3.664231 1 O pz 45 -3.507629 2 O py
# 46 -3.477451 2 O pz 16 -3.213504 1 O py
# 10 -2.377118 1 O s 39 2.124649 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.767805D-01
# MO Center= 9.6D-01, 4.2D-01, -9.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 5.008277 3 H s 60 -1.769732 3 H s
# 14 -1.738743 1 O s 46 1.170676 2 O pz
# 44 -1.145724 2 O px 62 -0.939500 3 H s
# 45 -0.789550 2 O py 39 -0.565717 2 O s
# 16 0.562901 1 O py 15 -0.427008 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.426228D-01
# MO Center= 7.7D-01, 2.1D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.855824 3 H pz 66 0.820168 3 H px
# 42 -0.266348 2 O pz 46 -0.267282 2 O pz
# 40 -0.255251 2 O px 44 -0.256146 2 O px
# 17 0.088796 1 O pz 25 0.088449 1 O dxy
# 28 0.086553 1 O dyz 15 0.085097 1 O px
#
# Vector 23 Occ=0.000000D+00 E= 6.804017D-01
# MO Center= 6.3D-01, 2.8D-01, -6.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.731532 1 O s 43 1.365184 2 O s
# 39 -1.212336 2 O s 14 -1.172744 1 O s
# 41 -0.963894 2 O py 66 -0.789268 3 H px
# 60 0.696689 3 H s 68 0.697929 3 H pz
# 67 0.634984 3 H py 15 -0.625222 1 O px
#
# Vector 24 Occ=0.000000D+00 E= 8.358212D-01
# MO Center= -8.6D-02, -5.3D-01, 1.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.373956 1 O s 14 -2.951653 1 O s
# 60 2.473529 3 H s 43 2.153503 2 O s
# 41 -1.882736 2 O py 42 1.438590 2 O pz
# 40 -1.320272 2 O px 39 -1.304822 2 O s
# 6 -1.272551 1 O s 67 -1.110835 3 H py
#
# Vector 25 Occ=0.000000D+00 E= 8.804813D-01
# MO Center= -3.0D-01, 2.0D-01, 2.7D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.139037 2 O s 60 -2.633666 3 H s
# 41 2.610762 2 O py 43 -2.433729 2 O s
# 10 1.968245 1 O s 45 -1.324810 2 O py
# 61 1.254062 3 H s 35 -1.165704 2 O s
# 6 -1.159029 1 O s 11 -1.113074 1 O px
#
# Vector 26 Occ=0.000000D+00 E= 9.015727D-01
# MO Center= 6.2D-01, -4.3D-01, -5.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.485823 2 O s 43 -4.491715 2 O s
# 35 -1.634045 2 O s 40 1.563922 2 O px
# 42 -1.470305 2 O pz 14 1.306777 1 O s
# 61 1.284449 3 H s 10 1.270921 1 O s
# 60 -1.161752 3 H s 53 -0.857803 2 O dxx
#
# Vector 27 Occ=0.000000D+00 E= 9.382097D-01
# MO Center= 1.0D-02, -1.1D-01, 9.1D-05, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 0.869638 2 O pz 40 0.833407 2 O px
# 13 0.638952 1 O pz 11 0.612332 1 O px
# 38 -0.454250 2 O pz 36 -0.435325 2 O px
# 9 -0.389912 1 O pz 7 -0.373667 1 O px
# 46 -0.369275 2 O pz 44 -0.353890 2 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.015963D+00
# MO Center= -1.4D-01, 2.5D-02, 1.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.117977 1 O pz 11 1.071464 1 O px
# 42 -1.041662 2 O pz 40 -0.998288 2 O px
# 17 -0.766628 1 O pz 15 -0.734720 1 O px
# 46 0.704257 2 O pz 44 0.674923 2 O px
# 9 -0.439210 1 O pz 7 -0.420943 1 O px
#
# Vector 29 Occ=0.000000D+00 E= 1.016018D+00
# MO Center= -1.5D-01, 1.8D-02, 1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.197376 3 H s 41 1.167399 2 O py
# 45 -1.068928 2 O py 43 -0.946701 2 O s
# 11 0.797458 1 O px 13 -0.703764 1 O pz
# 12 -0.657884 1 O py 39 0.651479 2 O s
# 60 -0.595875 3 H s 16 0.580953 1 O py
#
# Vector 30 Occ=0.000000D+00 E= 1.027844D+00
# MO Center= -3.7D-01, 5.8D-01, 3.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.724624 1 O s 43 -3.429798 2 O s
# 10 -2.717468 1 O s 39 2.717410 2 O s
# 12 -1.122683 1 O py 13 1.083370 1 O pz
# 15 1.073498 1 O px 45 -1.075934 2 O py
# 17 -1.052976 1 O pz 11 -1.022621 1 O px
#
# Vector 31 Occ=0.000000D+00 E= 1.076981D+00
# MO Center= -2.0D-01, -2.9D-01, 2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.823870 2 O s 14 10.199287 1 O s
# 39 8.069337 2 O s 10 -7.901322 1 O s
# 44 2.249593 2 O px 15 2.197465 1 O px
# 35 -2.059914 2 O s 6 2.005625 1 O s
# 16 -1.973818 1 O py 46 -1.978441 2 O pz
#
# Vector 32 Occ=0.000000D+00 E= 1.232031D+00
# MO Center= 5.9D-01, 2.6D-01, -5.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.160149 3 H s 67 -1.402756 3 H py
# 10 -1.111170 1 O s 43 -1.015397 2 O s
# 68 0.993616 3 H pz 60 0.959817 3 H s
# 66 -0.902061 3 H px 39 -0.890254 2 O s
# 45 -0.646427 2 O py 37 -0.561727 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.249817D+00
# MO Center= -5.8D-02, -2.3D-02, 5.7D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.545641 2 O dyz 24 0.496368 1 O dxx
# 29 -0.476068 1 O dzz 54 0.448468 2 O dxy
# 53 -0.426450 2 O dxx 58 0.379434 2 O dzz
# 28 -0.264331 1 O dyz 13 -0.179742 1 O pz
# 11 -0.172253 1 O px 25 -0.163636 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.406926D+00
# MO Center= -3.0D-01, 2.4D-01, 2.7D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 1.011026 1 O dxy 28 0.996383 1 O dyz
# 29 -0.354094 1 O dzz 68 -0.343325 3 H pz
# 66 -0.329022 3 H px 54 0.325512 2 O dxy
# 57 0.289823 2 O dyz 58 -0.274304 2 O dzz
# 42 0.271427 2 O pz 24 0.259366 1 O dxx
#
# Vector 35 Occ=0.000000D+00 E= 1.474044D+00
# MO Center= 3.7D-03, 4.1D-02, -7.3D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.422155 3 H s 39 -1.207653 2 O s
# 67 -0.984404 3 H py 40 -0.897099 2 O px
# 42 0.901370 2 O pz 27 -0.635901 1 O dyy
# 10 -0.585966 1 O s 56 0.546237 2 O dyy
# 41 -0.452383 2 O py 29 0.399030 1 O dzz
#
# Vector 36 Occ=0.000000D+00 E= 1.537428D+00
# MO Center= -8.6D-02, 3.3D-01, 5.2D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 -1.815375 3 H s 39 1.700348 2 O s
# 26 -1.060796 1 O dxz 28 -0.711032 1 O dyz
# 66 0.709502 3 H px 68 -0.704597 3 H pz
# 41 0.605395 2 O py 25 0.523076 1 O dxy
# 10 -0.486835 1 O s 43 0.467051 2 O s
#
# Vector 37 Occ=0.000000D+00 E= 1.751399D+00
# MO Center= 3.2D-01, -1.5D-01, -2.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.127439 2 O dxy 57 1.070744 2 O dyz
# 58 -0.603766 2 O dzz 68 -0.566131 3 H pz
# 66 -0.542544 3 H px 53 0.500077 2 O dxx
# 25 -0.435718 1 O dxy 28 -0.413450 1 O dyz
# 42 0.344770 2 O pz 40 0.330406 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.930493D+00
# MO Center= 5.9D-02, -4.3D-02, -5.2D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.712232 2 O s 55 -1.136692 2 O dxz
# 35 -0.808002 2 O s 40 -0.652264 2 O px
# 54 -0.654256 2 O dxy 60 0.646342 3 H s
# 61 -0.630856 3 H s 25 -0.597409 1 O dxy
# 42 0.588014 2 O pz 28 0.567387 1 O dyz
#
# Vector 39 Occ=0.000000D+00 E= 2.123983D+00
# MO Center= -6.9D-02, -4.6D-03, 6.7D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.816616 1 O dxx 53 0.778748 2 O dxx
# 29 -0.757088 1 O dzz 57 -0.742907 2 O dyz
# 28 -0.716312 1 O dyz 58 -0.716427 2 O dzz
# 54 -0.573943 2 O dxy 25 -0.541230 1 O dxy
# 42 -0.528891 2 O pz 13 0.506473 1 O pz
#
# Vector 40 Occ=0.000000D+00 E= 2.128469D+00
# MO Center= 2.5D-01, -2.0D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.220617 2 O s 60 -5.559071 3 H s
# 41 3.398068 2 O py 43 -2.083052 2 O s
# 61 1.493473 3 H s 42 -1.383287 2 O pz
# 68 -1.367174 3 H pz 66 1.318857 3 H px
# 10 -1.283868 1 O s 40 1.116999 2 O px
#
# Vector 41 Occ=0.000000D+00 E= 2.219473D+00
# MO Center= 2.0D-01, -9.5D-02, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.266799 2 O s 60 -5.170151 3 H s
# 41 1.939600 2 O py 43 -1.794881 2 O s
# 67 1.724956 3 H py 55 -1.577047 2 O dxz
# 57 -1.297403 2 O dyz 54 1.270981 2 O dxy
# 42 -1.173408 2 O pz 68 -1.101883 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.452801D+00
# MO Center= -2.1D-02, 1.7D-01, 4.6D-03, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.390311 2 O s 10 -5.572230 1 O s
# 14 3.849667 1 O s 43 -3.846131 2 O s
# 11 -2.043884 1 O px 13 1.821117 1 O pz
# 40 -1.713944 2 O px 26 1.692548 1 O dxz
# 55 -1.629821 2 O dxz 41 1.611613 2 O py
#
# Vector 43 Occ=0.000000D+00 E= 2.627656D+00
# MO Center= 5.0D-01, -5.2D-02, -4.8D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.692704 1 O s 54 1.481602 2 O dxy
# 40 1.466296 2 O px 57 -1.405036 2 O dyz
# 42 -1.325255 2 O pz 11 1.097733 1 O px
# 59 -1.085150 3 H s 14 -1.032323 1 O s
# 60 1.020471 3 H s 61 -0.994484 3 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.893695D+00
# MO Center= -3.8D-01, 2.5D-01, 3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.208274 1 O s 14 -2.989114 1 O s
# 39 2.153951 2 O s 24 -2.121080 1 O dxx
# 29 -2.126452 1 O dzz 27 -2.100168 1 O dyy
# 43 0.982503 2 O s 60 -0.835091 3 H s
# 56 -0.748787 2 O dyy 58 -0.733416 2 O dzz
#
# Vector 45 Occ=0.000000D+00 E= 3.049005D+00
# MO Center= 2.9D-01, -2.5D-01, -2.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.876352 2 O s 43 -5.908159 2 O s
# 10 -4.456238 1 O s 14 4.396183 1 O s
# 56 -2.218363 2 O dyy 58 -2.214662 2 O dzz
# 53 -2.196480 2 O dxx 61 1.379975 3 H s
# 27 1.124176 1 O dyy 35 -1.100774 2 O s
#
# Vector 46 Occ=0.000000D+00 E= 3.671401D+00
# MO Center= 8.2D-01, 3.0D-01, -8.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890183 3 H pz 63 0.853096 3 H px
# 68 -0.492698 3 H pz 66 -0.472171 3 H px
# 54 -0.158127 2 O dxy 46 0.142719 2 O pz
# 57 -0.141883 2 O dyz 44 0.136773 2 O px
# 58 0.127595 2 O dzz 38 0.120988 2 O pz
#
# Vector 47 Occ=0.000000D+00 E= 3.833811D+00
# MO Center= 7.7D-01, 2.8D-01, -7.6D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.991246 3 H py 63 -0.601296 3 H px
# 67 -0.586316 3 H py 43 0.493187 2 O s
# 65 0.484991 3 H pz 39 -0.475003 2 O s
# 14 -0.384425 1 O s 55 -0.369665 2 O dxz
# 66 0.350807 3 H px 12 0.333519 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.050782D+00
# MO Center= 7.0D-01, 1.1D-01, -6.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.367929 3 H s 39 -1.114166 2 O s
# 14 -0.983221 1 O s 60 -0.799065 3 H s
# 57 -0.778897 2 O dyz 64 0.765231 3 H py
# 54 0.719298 2 O dxy 65 -0.719272 3 H pz
# 10 0.693803 1 O s 63 0.677032 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.694172D+00
# MO Center= -3.6D-02, -3.3D-02, 3.8D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.732115 1 O px 37 0.716623 2 O py
# 41 -0.688087 2 O py 36 -0.661445 2 O px
# 9 -0.656033 1 O pz 33 -0.602028 2 O py
# 3 -0.585511 1 O px 38 0.567916 2 O pz
# 5 0.524283 1 O pz 32 0.509545 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.762659D+00
# MO Center= -8.7D-02, 1.3D-02, 8.2D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.806753 1 O pz 7 0.773142 1 O px
# 38 0.734748 2 O pz 36 0.704136 2 O px
# 5 -0.671563 1 O pz 3 -0.643584 1 O px
# 34 -0.611852 2 O pz 32 -0.586361 2 O px
# 13 -0.419405 1 O pz 11 -0.401932 1 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.903935D+00
# MO Center= -4.7D-01, 3.0D-01, 4.2D-01, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.361984 1 O py 4 -1.122137 1 O py
# 12 -0.808153 1 O py 9 -0.544775 1 O pz
# 5 0.446409 1 O pz 7 0.437624 1 O px
# 3 -0.358021 1 O px 16 0.346609 1 O py
# 13 0.299144 1 O pz 39 -0.294414 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.931554D+00
# MO Center= -1.5D-02, -4.2D-02, 1.8D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.823720 2 O pz 36 0.789402 2 O px
# 9 -0.760748 1 O pz 7 -0.729053 1 O px
# 34 -0.673248 2 O pz 32 -0.645199 2 O px
# 5 0.622768 1 O pz 3 0.596822 1 O px
# 42 -0.557826 2 O pz 40 -0.534586 2 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.648616D+00
# MO Center= 3.8D-01, -1.2D-01, -3.5D-01, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.665575 3 H s 37 1.654449 2 O py
# 33 -1.063564 2 O py 55 -0.862057 2 O dxz
# 56 0.691994 2 O dyy 57 -0.668373 2 O dyz
# 54 0.565404 2 O dxy 38 -0.558941 2 O pz
# 64 0.508439 3 H py 67 0.484027 3 H py
#
# Vector 54 Occ=0.000000D+00 E= 6.193893D+00
# MO Center= 3.2D-02, -3.9D-02, -2.8D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.202357 2 O px 38 -1.134650 2 O pz
# 54 1.067262 2 O dxy 57 -1.033885 2 O dyz
# 7 0.907132 1 O px 26 -0.809621 1 O dxz
# 9 -0.802498 1 O pz 32 -0.729862 2 O px
# 60 -0.729900 3 H s 8 -0.726060 1 O py
#
# Vector 55 Occ=0.000000D+00 E= 6.596586D+00
# MO Center= -3.4D-01, 2.1D-01, 3.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 1.053551 1 O dxy 22 1.003311 1 O dyz
# 23 -0.550020 1 O dzz 48 0.514338 2 O dxy
# 51 0.506967 2 O dyz 25 -0.479086 1 O dxy
# 28 -0.457116 1 O dyz 18 0.452994 1 O dxx
# 29 0.245583 1 O dzz 54 -0.233608 2 O dxy
#
# Vector 56 Occ=0.000000D+00 E= 6.650621D+00
# MO Center= -4.8D-01, 3.1D-01, 4.3D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.224390 1 O dxz 21 -0.778352 1 O dyy
# 26 -0.624741 1 O dxz 22 0.620342 1 O dyz
# 23 0.397109 1 O dzz 18 0.388110 1 O dxx
# 27 0.356101 1 O dyy 60 -0.323724 3 H s
# 19 -0.303275 1 O dxy 43 0.292647 2 O s
#
# Vector 57 Occ=0.000000D+00 E= 6.711537D+00
# MO Center= 1.5D-02, -6.9D-02, -8.3D-03, r^2= 7.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.873741 2 O dyz 48 0.750847 2 O dxy
# 22 -0.720600 1 O dyz 19 -0.613387 1 O dxy
# 47 -0.506101 2 O dxx 18 0.449061 1 O dxx
# 52 0.429303 2 O dzz 57 -0.424504 2 O dyz
# 23 -0.385994 1 O dzz 54 -0.370356 2 O dxy
#
# Vector 58 Occ=0.000000D+00 E= 6.777681D+00
# MO Center= 2.7D-01, -2.7D-01, -2.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.856999 2 O dzz 47 0.800989 2 O dxx
# 48 0.660008 2 O dxy 58 0.542258 2 O dzz
# 51 0.529517 2 O dyz 53 -0.510121 2 O dxx
# 22 -0.498017 1 O dyz 19 -0.486085 1 O dxy
# 54 -0.383544 2 O dxy 28 0.352096 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.800844D+00
# MO Center= -1.6D-01, 6.4D-02, 1.4D-01, r^2= 7.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.846221 2 O dyz 48 0.768014 2 O dxy
# 18 -0.755434 1 O dxx 23 0.719769 1 O dzz
# 57 -0.608557 2 O dyz 54 -0.538511 2 O dxy
# 24 0.530142 1 O dxx 29 -0.503307 1 O dzz
# 22 0.453671 1 O dyz 28 -0.337830 1 O dyz
#
# Vector 60 Occ=0.000000D+00 E= 6.828696D+00
# MO Center= -2.8D-01, 1.7D-01, 2.6D-01, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.951711 1 O dxz 21 0.688088 1 O dyy
# 19 -0.649863 1 O dxy 26 -0.537457 1 O dxz
# 50 -0.526176 2 O dyy 22 0.518638 1 O dyz
# 27 -0.408978 1 O dyy 23 -0.357484 1 O dzz
# 18 -0.342910 1 O dxx 25 0.326334 1 O dxy
#
# Vector 61 Occ=0.000000D+00 E= 6.928445D+00
# MO Center= 3.2D-02, -7.2D-02, -2.4D-02, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.956644 1 O s 39 -1.821549 2 O s
# 14 -1.147456 1 O s 43 1.079220 2 O s
# 49 -1.006950 2 O dxz 55 1.003299 2 O dxz
# 25 -0.945997 1 O dxy 19 0.907155 1 O dxy
# 28 0.814774 1 O dyz 22 -0.785297 1 O dyz
#
# Vector 62 Occ=0.000000D+00 E= 6.959439D+00
# MO Center= 2.3D-01, -2.4D-01, -2.0D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.208452 2 O s 10 -2.329236 1 O s
# 43 -1.404970 2 O s 14 1.314644 1 O s
# 41 1.274206 2 O py 49 1.011322 2 O dxz
# 55 -0.955122 2 O dxz 60 -0.890523 3 H s
# 54 -0.861403 2 O dxy 26 0.841151 1 O dxz
#
# Vector 63 Occ=0.000000D+00 E= 7.093189D+00
# MO Center= 5.9D-02, -9.2D-02, -4.8D-02, r^2= 8.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.421946 2 O dxz 60 -1.109917 3 H s
# 39 0.999714 2 O s 55 -0.838914 2 O dxz
# 19 0.742477 1 O dxy 20 0.722697 1 O dxz
# 22 -0.676112 1 O dyz 26 -0.648814 1 O dxz
# 10 0.635931 1 O s 51 0.557064 2 O dyz
#
# Vector 64 Occ=0.000000D+00 E= 7.402459D+00
# MO Center= 1.4D-01, -1.7D-01, -1.2D-01, r^2= 7.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.345779 2 O s 60 -1.855904 3 H s
# 51 1.222089 2 O dyz 48 -1.177753 2 O dxy
# 57 -1.127577 2 O dyz 54 1.067607 2 O dxy
# 41 0.968850 2 O py 20 -0.812481 1 O dxz
# 43 -0.813754 2 O s 42 -0.697097 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.717584D+01
# MO Center= -1.6D-01, 6.6D-02, 1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.373678 1 O s 35 4.980690 2 O s
# 10 3.486616 1 O s 39 2.684878 2 O s
# 18 -2.572719 1 O dxx 21 -2.574253 1 O dyy
# 23 -2.570871 1 O dzz 47 -1.999575 2 O dxx
# 50 -2.008320 2 O dyy 52 -1.998352 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.750866D+01
# MO Center= 5.1D-02, -1.0D-01, -4.0D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.203693 2 O s 6 -4.813120 1 O s
# 39 4.670447 2 O s 10 -3.829046 1 O s
# 43 -3.121805 2 O s 14 2.691765 1 O s
# 47 -2.620640 2 O dxx 50 -2.619880 2 O dyy
# 52 -2.620051 2 O dzz 56 -2.053592 2 O dyy
#
# Vector 67 Occ=0.000000D+00 E= 6.500520D+01
# MO Center= -2.1D-01, 1.1D-01, 1.9D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.404671 1 O s 2 -3.440265 1 O s
# 10 3.400022 1 O s 35 3.040600 2 O s
# 31 -2.349499 2 O s 1 2.209866 1 O s
# 39 2.196110 2 O s 18 -1.777616 1 O dxx
# 21 -1.782702 1 O dyy 23 -1.778610 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.644362D+01
# MO Center= 1.0D-01, -1.5D-01, -8.7D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.715894 2 O s 35 4.436368 2 O s
# 31 -3.550123 2 O s 10 -3.531756 1 O s
# 43 -3.361811 2 O s 6 -2.997862 1 O s
# 14 2.814532 1 O s 2 2.426095 1 O s
# 30 2.233096 2 O s 47 -1.911530 2 O dxx
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.925816D+01
# MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552737 2 O s 31 0.463818 2 O s
# 39 0.027239 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.920672D+01
# MO Center= -4.8D-01, 3.1D-01, 4.4D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552839 1 O s 2 0.464169 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.185210D+00
# MO Center= 1.0D-01, -3.9D-02, -9.5D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.455356 2 O s 6 0.316668 1 O s
# 39 0.225119 2 O s 10 0.148942 1 O s
# 31 -0.149227 2 O s 2 -0.105100 1 O s
# 30 -0.096921 2 O s 37 0.083872 2 O py
# 1 -0.068504 1 O s 59 0.067305 3 H s
#
# Vector 4 Occ=1.000000D+00 E=-8.461891D-01
# MO Center= 6.1D-02, 4.9D-02, -6.3D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.459602 1 O s 10 0.330306 1 O s
# 35 -0.328812 2 O s 39 -0.246527 2 O s
# 2 -0.148881 1 O s 36 -0.119357 2 O px
# 38 0.116040 2 O pz 59 -0.108228 3 H s
# 31 0.105899 2 O s 60 -0.097788 3 H s
#
# Vector 5 Occ=1.000000D+00 E=-5.636693D-01
# MO Center= 7.4D-02, 1.7D-02, -7.2D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.228610 1 O s 6 0.194764 1 O s
# 60 0.192046 3 H s 39 -0.190163 2 O s
# 38 -0.186033 2 O pz 8 0.183982 1 O py
# 36 0.177131 2 O px 37 0.176861 2 O py
# 35 -0.170713 2 O s 59 0.131500 3 H s
#
# Vector 6 Occ=1.000000D+00 E=-4.803982D-01
# MO Center= -1.0D-02, -1.6D-01, 2.5D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.301833 2 O py 41 0.225219 2 O py
# 33 0.205560 2 O py 7 0.195975 1 O px
# 10 -0.187798 1 O s 9 -0.186797 1 O pz
# 39 -0.171380 2 O s 6 -0.140666 1 O s
# 11 0.136782 1 O px 3 0.132766 1 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.296958D-01
# MO Center= 1.5D-01, -1.5D-01, -1.3D-01, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.266981 2 O pz 36 0.255858 2 O px
# 42 0.229819 2 O pz 40 0.220245 2 O px
# 34 0.181307 2 O pz 32 0.173753 2 O px
# 9 0.150452 1 O pz 7 0.144183 1 O px
# 13 0.126364 1 O pz 11 0.121100 1 O px
#
# Vector 8 Occ=1.000000D+00 E=-2.939136D-01
# MO Center= -3.0D-01, 2.0D-01, 2.7D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.381340 1 O py 12 0.352475 1 O py
# 4 0.264164 1 O py 37 -0.171792 2 O py
# 39 0.148279 2 O s 60 -0.146311 3 H s
# 9 -0.144588 1 O pz 13 -0.142730 1 O pz
# 41 -0.142398 2 O py 33 -0.120149 2 O py
#
# Vector 9 Occ=0.000000D+00 E=-1.370348D-01
# MO Center= -2.4D-01, 1.4D-01, 2.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 0.288812 1 O pz 11 0.276780 1 O px
# 9 0.274894 1 O pz 7 0.263441 1 O px
# 42 -0.194361 2 O pz 38 -0.190555 2 O pz
# 5 0.189217 1 O pz 40 -0.186263 2 O px
# 36 -0.182616 2 O px 3 0.181334 1 O px
#
# Vector 10 Occ=0.000000D+00 E=-2.397368D-02
# MO Center= 1.1D+00, 5.9D-01, -1.2D+00, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.091304 3 H s 43 -0.772347 2 O s
# 61 0.646783 3 H s 35 -0.188747 2 O s
# 39 -0.177926 2 O s 45 -0.160778 2 O py
# 41 -0.118315 2 O py 60 0.111952 3 H s
# 14 -0.106017 1 O s 37 -0.102813 2 O py
#
# Vector 11 Occ=0.000000D+00 E= 5.765194D-02
# MO Center= -2.5D-01, 3.9D-01, 2.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.749595 2 O s 14 2.588254 1 O s
# 44 1.068574 2 O px 46 -0.951377 2 O pz
# 15 0.914948 1 O px 17 -0.804038 1 O pz
# 16 -0.790700 1 O py 45 -0.789468 2 O py
# 10 0.552930 1 O s 62 -0.553191 3 H s
#
# Vector 12 Occ=0.000000D+00 E= 1.069404D-01
# MO Center= 8.4D-01, -1.8D-01, -7.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.711606 3 H s 43 -1.318463 2 O s
# 62 -1.126595 3 H s 44 -0.500849 2 O px
# 46 0.493863 2 O pz 41 -0.399125 2 O py
# 39 -0.329422 2 O s 16 0.303409 1 O py
# 60 0.232198 3 H s 42 0.206195 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.375699D-01
# MO Center= 2.5D-01, -2.2D-01, -2.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.729314 2 O pz 44 0.698929 2 O px
# 42 -0.290143 2 O pz 40 -0.278055 2 O px
# 17 0.235908 1 O pz 15 0.226080 1 O px
# 13 -0.190349 1 O pz 11 -0.182419 1 O px
# 38 -0.079190 2 O pz 36 -0.075891 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.414792D-01
# MO Center= 2.3D-01, -3.4D-01, -1.9D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.668142 1 O s 61 1.575118 3 H s
# 62 -1.320144 3 H s 39 -1.134953 2 O s
# 10 -1.009151 1 O s 45 -0.975205 2 O py
# 46 0.221498 2 O pz 43 -0.149498 2 O s
# 11 0.142240 1 O px 13 -0.141894 1 O pz
#
# Vector 15 Occ=0.000000D+00 E= 1.727092D-01
# MO Center= 5.6D-02, 3.9D-01, -8.9D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.342109 2 O s 14 -1.616974 1 O s
# 61 -1.513204 3 H s 45 1.145616 2 O py
# 16 0.877578 1 O py 39 -0.747032 2 O s
# 44 -0.704901 2 O px 46 0.570069 2 O pz
# 12 -0.502734 1 O py 40 0.473323 2 O px
#
# Vector 16 Occ=0.000000D+00 E= 1.891067D-01
# MO Center= -5.3D-01, 4.0D-02, 5.1D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.625120 2 O s 15 -1.327667 1 O px
# 17 1.237615 1 O pz 14 -0.913535 1 O s
# 45 0.878022 2 O py 46 -0.840861 2 O pz
# 44 0.793072 2 O px 61 -0.753403 3 H s
# 62 -0.608471 3 H s 39 -0.473985 2 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.035006D-01
# MO Center= -7.6D-02, -1.3D-01, 8.5D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.872447 1 O s 45 -1.462591 2 O py
# 43 -1.239183 2 O s 17 -1.031657 1 O pz
# 15 0.987821 1 O px 16 0.923223 1 O py
# 44 0.906359 2 O px 62 -0.783186 3 H s
# 46 -0.733953 2 O pz 10 -0.565205 1 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.140742D-01
# MO Center= -3.4D-01, 2.1D-01, 3.1D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.309814 1 O pz 15 1.255243 1 O px
# 46 -1.098074 2 O pz 44 -1.052324 2 O px
# 13 -0.341728 1 O pz 11 -0.327491 1 O px
# 42 0.228463 2 O pz 40 0.218944 2 O px
# 16 0.120580 1 O py 45 -0.101085 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.203601D-01
# MO Center= 3.3D-01, -1.0D-01, -3.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.456232 2 O s 61 -5.280613 3 H s
# 45 3.402602 2 O py 14 -1.567012 1 O s
# 39 -1.338875 2 O s 46 -1.264499 2 O pz
# 44 0.992613 2 O px 16 -0.864431 1 O py
# 10 -0.800449 1 O s 62 -0.573495 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.163216D-01
# MO Center= -2.1D-01, -2.3D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.302036 2 O s 14 17.634646 1 O s
# 15 4.133661 1 O px 44 3.969319 2 O px
# 17 -3.665547 1 O pz 45 -3.502748 2 O py
# 46 -3.481487 2 O pz 16 -3.214187 1 O py
# 10 -2.441466 1 O s 39 2.150827 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.785278D-01
# MO Center= 9.6D-01, 4.1D-01, -9.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 4.996444 3 H s 14 -1.777126 1 O s
# 60 -1.766873 3 H s 46 1.176810 2 O pz
# 44 -1.152894 2 O px 62 -0.934563 3 H s
# 45 -0.781547 2 O py 16 0.570148 1 O py
# 39 -0.567680 2 O s 15 -0.433004 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.466731D-01
# MO Center= 7.7D-01, 2.1D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.860720 3 H pz 66 0.824860 3 H px
# 42 -0.284687 2 O pz 40 -0.272827 2 O px
# 46 -0.255551 2 O pz 44 -0.244904 2 O px
# 25 0.085052 1 O dxy 17 0.082906 1 O pz
# 28 0.083068 1 O dyz 13 0.079080 1 O pz
#
# Vector 23 Occ=0.000000D+00 E= 6.806255D-01
# MO Center= 6.3D-01, 2.8D-01, -6.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.723569 1 O s 43 1.338289 2 O s
# 39 -1.196322 2 O s 14 -1.150698 1 O s
# 41 -0.960967 2 O py 66 -0.789713 3 H px
# 68 0.697931 3 H pz 60 0.692331 3 H s
# 67 0.639598 3 H py 61 -0.622424 3 H s
#
# Vector 24 Occ=0.000000D+00 E= 8.399222D-01
# MO Center= -5.0D-02, -5.7D-01, 1.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.165897 1 O s 14 -2.689992 1 O s
# 60 2.584413 3 H s 43 2.024703 2 O s
# 41 -1.970812 2 O py 42 1.488171 2 O pz
# 39 -1.442311 2 O s 40 -1.363548 2 O px
# 6 -1.192424 1 O s 67 -1.151002 3 H py
#
# Vector 25 Occ=0.000000D+00 E= 8.866023D-01
# MO Center= -2.9D-01, 2.2D-01, 2.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.347960 2 O s 43 -2.650302 2 O s
# 41 2.575334 2 O py 60 -2.585394 3 H s
# 10 2.022438 1 O s 45 -1.351590 2 O py
# 61 1.301677 3 H s 35 -1.264465 2 O s
# 6 -1.194801 1 O s 11 -1.105022 1 O px
#
# Vector 26 Occ=0.000000D+00 E= 9.065091D-01
# MO Center= 6.1D-01, -4.4D-01, -5.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.366175 2 O s 39 4.320555 2 O s
# 35 -1.597954 2 O s 40 1.568564 2 O px
# 42 -1.468837 2 O pz 14 1.278387 1 O s
# 10 1.245806 1 O s 61 1.231695 3 H s
# 60 -1.101057 3 H s 11 0.846349 1 O px
#
# Vector 27 Occ=0.000000D+00 E= 9.720558D-01
# MO Center= 1.9D-01, -2.6D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 1.054425 2 O pz 40 1.010495 2 O px
# 38 -0.528615 2 O pz 36 -0.506591 2 O px
# 46 -0.499576 2 O pz 44 -0.478763 2 O px
# 13 0.398742 1 O pz 11 0.382129 1 O px
# 9 -0.311399 1 O pz 7 -0.298425 1 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.022405D+00
# MO Center= -1.7D-01, 2.9D-02, 1.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.216449 3 H s 41 1.169601 2 O py
# 45 -1.084183 2 O py 43 -1.071291 2 O s
# 11 0.805414 1 O px 13 -0.712516 1 O pz
# 39 0.685617 2 O s 12 -0.644612 1 O py
# 60 -0.596000 3 H s 16 0.550237 1 O py
#
# Vector 29 Occ=0.000000D+00 E= 1.036390D+00
# MO Center= -3.7D-01, 5.9D-01, 3.0D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.641505 1 O s 43 -3.322657 2 O s
# 10 -2.678725 1 O s 39 2.630637 2 O s
# 12 -1.145891 1 O py 13 1.055460 1 O pz
# 45 -1.055122 2 O py 15 1.046204 1 O px
# 17 -1.028575 1 O pz 11 -0.991268 1 O px
#
# Vector 30 Occ=0.000000D+00 E= 1.061101D+00
# MO Center= -3.1D-01, 1.7D-01, 2.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.204548 1 O pz 11 1.154364 1 O px
# 42 -0.844591 2 O pz 40 -0.809404 2 O px
# 17 -0.779970 1 O pz 15 -0.747475 1 O px
# 46 0.604698 2 O pz 44 0.579505 2 O px
# 9 -0.532024 1 O pz 7 -0.509859 1 O px
#
# Vector 31 Occ=0.000000D+00 E= 1.085983D+00
# MO Center= -2.1D-01, -2.9D-01, 2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.808926 2 O s 14 10.237042 1 O s
# 39 8.060184 2 O s 10 -8.010956 1 O s
# 44 2.248233 2 O px 15 2.206095 1 O px
# 6 2.050914 1 O s 35 -2.041955 2 O s
# 16 -1.975510 1 O py 46 -1.978195 2 O pz
#
# Vector 32 Occ=0.000000D+00 E= 1.240388D+00
# MO Center= 6.1D-01, 2.7D-01, -6.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.215450 3 H s 67 -1.427876 3 H py
# 10 -1.223157 1 O s 43 -1.134883 2 O s
# 68 1.026991 3 H pz 60 1.010074 3 H s
# 66 -0.934474 3 H px 39 -0.905570 2 O s
# 45 -0.660621 2 O py 37 -0.559626 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.274665D+00
# MO Center= -5.2D-02, -2.8D-02, 5.2D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.558492 2 O dyz 24 0.484520 1 O dxx
# 29 -0.464459 1 O dzz 54 0.459229 2 O dxy
# 53 -0.435417 2 O dxx 58 0.387284 2 O dzz
# 28 -0.260664 1 O dyz 13 -0.191117 1 O pz
# 11 -0.183155 1 O px 25 -0.162284 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.438023D+00
# MO Center= -2.8D-01, 2.3D-01, 2.5D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 0.997474 1 O dxy 28 0.982865 1 O dyz
# 54 0.362816 2 O dxy 68 -0.356207 3 H pz
# 29 -0.350186 1 O dzz 66 -0.341366 3 H px
# 57 0.325217 2 O dyz 58 -0.294456 2 O dzz
# 42 0.276963 2 O pz 40 0.265424 2 O px
#
# Vector 35 Occ=0.000000D+00 E= 1.480628D+00
# MO Center= 5.0D-02, 2.9D-02, -5.0D-02, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.390818 3 H s 39 -1.029646 2 O s
# 67 -0.925093 3 H py 40 -0.912644 2 O px
# 42 0.909854 2 O pz 27 -0.588745 1 O dyy
# 10 -0.565500 1 O s 56 0.558407 2 O dyy
# 25 0.411316 1 O dxy 54 -0.390239 2 O dxy
#
# Vector 36 Occ=0.000000D+00 E= 1.568678D+00
# MO Center= -1.7D-01, 3.4D-01, 1.3D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.894660 2 O s 61 -1.696897 3 H s
# 26 -1.024834 1 O dxz 28 -0.719841 1 O dyz
# 41 0.668374 2 O py 68 -0.656138 3 H pz
# 66 0.651659 3 H px 10 -0.614658 1 O s
# 14 0.547163 1 O s 27 0.511928 1 O dyy
#
# Vector 37 Occ=0.000000D+00 E= 1.770231D+00
# MO Center= 2.9D-01, -1.4D-01, -2.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.115539 2 O dxy 57 1.059508 2 O dyz
# 58 -0.597054 2 O dzz 68 -0.553209 3 H pz
# 66 -0.530161 3 H px 53 0.494457 2 O dxx
# 25 -0.468297 1 O dxy 28 -0.445128 1 O dyz
# 42 0.337267 2 O pz 40 0.323216 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.943518D+00
# MO Center= 7.2D-02, -4.4D-02, -6.5D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.473413 2 O s 55 -1.104485 2 O dxz
# 60 0.917919 3 H s 35 -0.785692 2 O s
# 61 -0.726865 3 H s 40 -0.713433 2 O px
# 54 -0.690343 2 O dxy 42 0.658434 2 O pz
# 25 -0.575323 1 O dxy 57 0.570292 2 O dyz
#
# Vector 39 Occ=0.000000D+00 E= 2.136272D+00
# MO Center= 2.4D-01, -1.9D-01, -2.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.076103 2 O s 60 -5.405527 3 H s
# 41 3.339850 2 O py 43 -2.003102 2 O s
# 61 1.449381 3 H s 42 -1.348047 2 O pz
# 68 -1.336391 3 H pz 66 1.291379 3 H px
# 10 -1.198230 1 O s 40 1.085821 2 O px
#
# Vector 40 Occ=0.000000D+00 E= 2.155746D+00
# MO Center= -8.1D-02, 4.0D-03, 7.7D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.824982 1 O dxx 53 0.773423 2 O dxx
# 29 -0.764816 1 O dzz 57 -0.737702 2 O dyz
# 28 -0.723960 1 O dyz 58 -0.711541 2 O dzz
# 54 -0.569897 2 O dxy 25 -0.547074 1 O dxy
# 42 -0.525768 2 O pz 13 0.502976 1 O pz
#
# Vector 41 Occ=0.000000D+00 E= 2.224385D+00
# MO Center= 2.0D-01, -1.0D-01, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.376765 2 O s 60 -5.281504 3 H s
# 41 2.004997 2 O py 43 -1.806874 2 O s
# 67 1.744471 3 H py 55 -1.598626 2 O dxz
# 57 -1.312010 2 O dyz 54 1.275673 2 O dxy
# 42 -1.205252 2 O pz 68 -1.131115 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.467034D+00
# MO Center= -2.8D-02, 1.8D-01, 1.1D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.379470 2 O s 10 -5.521410 1 O s
# 14 3.808671 1 O s 43 -3.826402 2 O s
# 11 -2.030066 1 O px 13 1.809141 1 O pz
# 26 1.711806 1 O dxz 40 -1.674984 2 O px
# 41 1.624309 2 O py 55 -1.632072 2 O dxz
#
# Vector 43 Occ=0.000000D+00 E= 2.631323D+00
# MO Center= 5.0D-01, -5.1D-02, -4.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.697379 1 O s 54 1.493589 2 O dxy
# 40 1.481072 2 O px 57 -1.413833 2 O dyz
# 42 -1.336887 2 O pz 11 1.116082 1 O px
# 59 -1.085876 3 H s 14 -1.059531 1 O s
# 60 1.040722 3 H s 61 -1.003820 3 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.918302D+00
# MO Center= -3.4D-01, 2.2D-01, 3.0D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.971346 1 O s 14 -2.751682 1 O s
# 39 2.521258 2 O s 24 -2.056995 1 O dxx
# 29 -2.063968 1 O dzz 27 -2.037585 1 O dyy
# 56 -0.865140 2 O dyy 60 -0.853942 3 H s
# 58 -0.848023 2 O dzz 53 -0.815516 2 O dxx
#
# Vector 45 Occ=0.000000D+00 E= 3.061036D+00
# MO Center= 2.5D-01, -2.3D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.762143 2 O s 43 -5.937268 2 O s
# 10 -4.736684 1 O s 14 4.524113 1 O s
# 56 -2.181656 2 O dyy 58 -2.179803 2 O dzz
# 53 -2.163728 2 O dxx 61 1.344618 3 H s
# 27 1.222737 1 O dyy 24 1.175341 1 O dxx
#
# Vector 46 Occ=0.000000D+00 E= 3.672135D+00
# MO Center= 8.2D-01, 3.0D-01, -8.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890672 3 H pz 63 0.853565 3 H px
# 68 -0.492902 3 H pz 66 -0.472367 3 H px
# 54 -0.158938 2 O dxy 57 -0.142545 2 O dyz
# 46 0.141571 2 O pz 44 0.135673 2 O px
# 58 0.128586 2 O dzz 38 0.116027 2 O pz
#
# Vector 47 Occ=0.000000D+00 E= 3.832106D+00
# MO Center= 7.7D-01, 2.8D-01, -7.6D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.990400 3 H py 63 -0.602099 3 H px
# 67 -0.585947 3 H py 43 0.490814 2 O s
# 65 0.485839 3 H pz 39 -0.474576 2 O s
# 14 -0.379196 1 O s 55 -0.369143 2 O dxz
# 66 0.351237 3 H px 12 0.333099 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.052468D+00
# MO Center= 7.0D-01, 1.1D-01, -6.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.367985 3 H s 39 -1.118934 2 O s
# 14 -0.989020 1 O s 60 -0.794204 3 H s
# 57 -0.779983 2 O dyz 64 0.767483 3 H py
# 54 0.721029 2 O dxy 65 -0.719357 3 H pz
# 10 0.705842 1 O s 63 0.676904 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.703450D+00
# MO Center= -3.4D-02, -3.4D-02, 3.6D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.727078 1 O px 37 0.720858 2 O py
# 41 -0.683172 2 O py 36 -0.664232 2 O px
# 9 -0.651583 1 O pz 33 -0.604850 2 O py
# 3 -0.583558 1 O px 38 0.570197 2 O pz
# 5 0.522580 1 O pz 32 0.511559 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.823107D+00
# MO Center= 4.9D-02, -9.0D-02, -3.9D-02, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.851651 2 O pz 36 0.816169 2 O px
# 34 -0.710498 2 O pz 32 -0.680897 2 O px
# 9 0.673977 1 O pz 7 0.645898 1 O px
# 5 -0.568654 1 O pz 3 -0.544963 1 O px
# 42 -0.467106 2 O pz 40 -0.447646 2 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.920770D+00
# MO Center= -4.7D-01, 3.0D-01, 4.2D-01, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.360755 1 O py 4 -1.122710 1 O py
# 12 -0.806209 1 O py 9 -0.543814 1 O pz
# 5 0.446161 1 O pz 7 0.436740 1 O px
# 3 -0.357708 1 O px 16 0.345580 1 O py
# 13 0.298289 1 O pz 39 -0.291558 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.997530D+00
# MO Center= -1.5D-01, 6.0D-02, 1.4D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.871479 1 O pz 7 0.835171 1 O px
# 5 -0.721750 1 O pz 38 -0.697922 2 O pz
# 3 -0.691680 1 O px 36 -0.668845 2 O px
# 34 0.570946 2 O pz 13 -0.560036 1 O pz
# 32 0.547159 2 O px 11 -0.536703 1 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.657122D+00
# MO Center= 3.8D-01, -1.2D-01, -3.5D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.663818 3 H s 37 1.652347 2 O py
# 33 -1.062023 2 O py 55 -0.860038 2 O dxz
# 56 0.690474 2 O dyy 57 -0.671328 2 O dyz
# 54 0.568719 2 O dxy 38 -0.564520 2 O pz
# 64 0.509730 3 H py 67 0.483193 3 H py
#
# Vector 54 Occ=0.000000D+00 E= 6.207683D+00
# MO Center= 2.9D-02, -3.6D-02, -2.4D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.198686 2 O px 38 -1.130678 2 O pz
# 54 1.065748 2 O dxy 57 -1.030595 2 O dyz
# 7 0.911742 1 O px 26 -0.812963 1 O dxz
# 9 -0.806629 1 O pz 8 -0.729178 1 O py
# 32 -0.727216 2 O px 60 -0.714684 3 H s
#
# Vector 55 Occ=0.000000D+00 E= 6.664437D+00
# MO Center= -2.6D-01, 1.4D-01, 2.4D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 0.980961 1 O dxy 22 0.930505 1 O dyz
# 48 0.653034 2 O dxy 51 0.647814 2 O dyz
# 23 -0.531153 1 O dzz 18 0.440990 1 O dxx
# 25 -0.438350 1 O dxy 28 -0.417666 1 O dyz
# 54 -0.313969 2 O dxy 57 -0.309431 2 O dyz
#
# Vector 56 Occ=0.000000D+00 E= 6.735885D+00
# MO Center= -4.7D-01, 3.1D-01, 4.3D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.031328 1 O dxz 21 -0.834990 1 O dyy
# 22 0.689579 1 O dyz 39 0.550717 2 O s
# 26 -0.447818 1 O dxz 18 0.422096 1 O dxx
# 23 0.416093 1 O dzz 27 0.395764 1 O dyy
# 19 -0.378154 1 O dxy 28 -0.376738 1 O dyz
#
# Vector 57 Occ=0.000000D+00 E= 6.758721D+00
# MO Center= 1.8D-01, -1.9D-01, -1.5D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.917665 2 O dyz 48 0.766083 2 O dxy
# 47 -0.653196 2 O dxx 22 -0.612847 1 O dyz
# 52 0.573578 2 O dzz 19 -0.545065 1 O dxy
# 57 -0.480473 2 O dyz 54 -0.403174 2 O dxy
# 53 0.330834 2 O dxx 58 -0.289052 2 O dzz
#
# Vector 58 Occ=0.000000D+00 E= 6.818233D+00
# MO Center= 2.0D-01, -2.1D-01, -1.7D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.767906 2 O dzz 48 0.752478 2 O dxy
# 47 0.702101 2 O dxx 51 0.644121 2 O dyz
# 22 -0.611200 1 O dyz 19 -0.607752 1 O dxy
# 58 0.486808 2 O dzz 53 -0.448345 2 O dxx
# 54 -0.443466 2 O dxy 28 0.386483 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.842807D+00
# MO Center= -2.9D-01, 1.8D-01, 2.6D-01, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.026076 1 O dxz 19 -0.698294 1 O dxy
# 21 0.618099 1 O dyy 22 0.590976 1 O dyz
# 26 -0.567578 1 O dxz 50 -0.517596 2 O dyy
# 27 -0.377418 1 O dyy 25 0.351767 1 O dxy
# 23 -0.325631 1 O dzz 18 -0.308566 1 O dxx
#
# Vector 60 Occ=0.000000D+00 E= 6.868708D+00
# MO Center= -3.3D-01, 1.9D-01, 3.0D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 18 0.842729 1 O dxx 23 -0.793840 1 O dzz
# 22 -0.604139 1 O dyz 51 -0.583441 2 O dyz
# 24 -0.557344 1 O dxx 29 0.524273 1 O dzz
# 48 -0.523790 2 O dxy 57 0.470630 2 O dyz
# 19 -0.427979 1 O dxy 28 0.407495 1 O dyz
#
# Vector 61 Occ=0.000000D+00 E= 6.941148D+00
# MO Center= 7.0D-02, -1.0D-01, -5.8D-02, r^2= 8.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.519439 1 O s 39 -1.248822 2 O s
# 14 -0.910554 1 O s 49 -0.886695 2 O dxz
# 55 0.865135 2 O dxz 25 -0.840088 1 O dxy
# 43 0.834237 2 O s 19 0.809077 1 O dxy
# 56 0.775748 2 O dyy 50 -0.758644 2 O dyy
#
# Vector 62 Occ=0.000000D+00 E= 6.986295D+00
# MO Center= 2.0D-01, -2.2D-01, -1.7D-01, r^2= 7.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.302988 2 O s 10 -2.651014 1 O s
# 43 -1.565569 2 O s 14 1.500349 1 O s
# 41 1.219340 2 O py 49 1.053406 2 O dxz
# 55 -1.033331 2 O dxz 54 -0.961738 2 O dxy
# 26 0.948946 1 O dxz 11 -0.930841 1 O px
#
# Vector 63 Occ=0.000000D+00 E= 7.120100D+00
# MO Center= 7.8D-02, -1.0D-01, -6.5D-02, r^2= 8.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.467476 2 O dxz 39 1.264463 2 O s
# 60 -1.228747 3 H s 55 -0.881922 2 O dxz
# 20 0.754356 1 O dxz 19 0.712516 1 O dxy
# 22 -0.629113 1 O dyz 26 -0.624863 1 O dxz
# 51 0.543375 2 O dyz 42 -0.528089 2 O pz
#
# Vector 64 Occ=0.000000D+00 E= 7.415841D+00
# MO Center= 1.2D-01, -1.5D-01, -9.9D-02, r^2= 8.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.415212 2 O s 60 -1.841148 3 H s
# 51 1.197121 2 O dyz 48 -1.148986 2 O dxy
# 57 -1.099913 2 O dyz 54 1.036220 2 O dxy
# 41 0.985129 2 O py 20 -0.881006 1 O dxz
# 43 -0.874425 2 O s 42 -0.664001 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.720196D+01
# MO Center= -1.3D-01, 4.5D-02, 1.2D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.218707 1 O s 35 5.173607 2 O s
# 10 3.363640 1 O s 39 2.830674 2 O s
# 18 -2.507307 1 O dxx 21 -2.508200 1 O dyy
# 23 -2.505498 1 O dzz 47 -2.081189 2 O dxx
# 50 -2.089755 2 O dyy 52 -2.079973 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.753154D+01
# MO Center= 2.4D-02, -8.3D-02, -1.6D-02, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.043636 2 O s 6 -5.011159 1 O s
# 39 4.582684 2 O s 10 -3.936065 1 O s
# 43 -3.110364 2 O s 14 2.721865 1 O s
# 47 -2.556403 2 O dxx 50 -2.555140 2 O dyy
# 52 -2.555874 2 O dzz 18 2.122445 1 O dxx
#
# Vector 67 Occ=0.000000D+00 E= 6.501764D+01
# MO Center= -2.1D-01, 1.1D-01, 1.9D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.395586 1 O s 2 -3.432886 1 O s
# 10 3.389046 1 O s 35 3.054136 2 O s
# 31 -2.360343 2 O s 1 2.205137 1 O s
# 39 2.210468 2 O s 18 -1.773577 1 O dxx
# 21 -1.778712 1 O dyy 23 -1.774575 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.645318D+01
# MO Center= 1.0D-01, -1.4D-01, -8.5D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.709097 2 O s 35 4.427140 2 O s
# 10 -3.542120 1 O s 31 -3.542958 2 O s
# 43 -3.361420 2 O s 6 -3.011522 1 O s
# 14 2.818041 1 O s 2 2.436669 1 O s
# 30 2.228450 2 O s 47 -1.907848 2 O dxx
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 7 6 9 8 10
# overlap 1.000 1.000 0.999 0.997 0.997 0.982 0.998 0.978 1.000 0.999
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.996 0.999 0.997 0.998 0.988 0.995 0.995 0.994 0.997 1.000
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 30 28 29
# overlap 1.000 1.000 1.000 0.999 0.998 1.000 0.980 0.979 0.999 1.000
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 40 39
# overlap 1.000 0.999 1.000 0.999 0.990 0.989 0.999 0.999 1.000 0.999
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 50
# overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.988
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 51 52 53 54 55 56 57 58 60 59
# overlap 1.000 0.988 1.000 1.000 0.993 0.991 0.969 0.986 0.974 0.996
#
#
# alpha 61 62 63 64 65 66 67 68
# beta 61 62 63 64 65 66 67 68
# overlap 0.982 0.982 0.995 0.999 1.000 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.04821550 y = -0.01272360 z = 0.04737806
#
# moments of inertia (a.u.)
# ------------------
# 32.474065198586 15.176539661693 21.686716803975
# 15.176539661693 43.641158031505 -13.354815792278
# 21.686716803975 -13.354815792278 37.007696607806
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -8.000000 17.000000
#
# 1 1 0 0 0.591842 0.530274 0.064034 -0.002466
# 1 0 1 0 0.305681 -0.025610 0.224999 0.106292
# 1 0 0 1 -0.595326 -0.505824 -0.082079 -0.007422
#
# 2 2 0 0 -7.662159 -11.231914 -9.785086 13.354841
# 2 1 1 0 0.709502 4.192047 3.592087 -7.074632
# 2 1 0 1 -0.664374 5.955622 5.527166 -12.147162
# 2 0 2 0 -8.760755 -8.044091 -7.383256 6.666592
# 2 0 1 1 -0.636353 -3.701688 -3.100829 6.166164
# 2 0 0 2 -7.591983 -9.981408 -8.684006 11.073431
#
# Line search:
# step= 1.00 grad=-1.8D-06 hess= 1.0D-06 energy= -150.965594 mode=accept
# new step= 1.00 predicted energy= -150.965594
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
# --------
# Step 3
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 O 8.0000 -0.48442987 0.31295167 0.43543729
# 2 O 8.0000 0.37845760 -0.34810689 -0.33064369
# 3 H 1.0000 0.84647345 0.33748934 -0.84227654
#
# Atomic Mass
# -----------
#
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 32.1032291870
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.0024655698 0.1062924804 -0.0074223738
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 3
# No. of electrons : 17
# Alpha electrons : 9
# Beta electrons : 8
# 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: 68
# number of shells: 28
# 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.
# --- ---------- --------- --------- ---------
# O 0.60 49 10.0 434
# H 0.35 45 9.0 434
# Grid pruning is: on
# Number of quadrature shells: 143
# 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=H1O2 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 43.3
# Time prior to 1st pass: 43.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256826
# Stack Space remaining (MW): 62.26 62258492
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -150.9655936080 -1.83D+02 3.96D-07 7.15D-10 44.3
# 3.20D-07 3.91D-10
# d= 0,ls=0.0,diis 2 -150.9655936078 1.66D-10 1.79D-07 1.12D-09 45.3
# 2.34D-07 1.26D-09
#
#
# Total DFT energy = -150.965593607811
# One electron energy = -270.941114441156
# Coulomb energy = 105.295860301453
# Exchange-Corr. energy = -17.423568655105
# Nuclear repulsion energy = 32.103229186997
#
# Numeric. integr. density = 17.000000214524
#
# Total iterative time = 2.1s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.926697D+01
# MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552549 2 O s 31 0.463642 2 O s
# 39 0.029033 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.922762D+01
# MO Center= -4.8D-01, 3.1D-01, 4.4D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552380 1 O s 2 0.463752 1 O s
# 10 0.027928 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.212459D+00
# MO Center= 7.0D-02, -2.4D-02, -6.5D-02, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.447514 2 O s 6 0.350246 1 O s
# 39 0.207458 2 O s 10 0.161782 1 O s
# 31 -0.145617 2 O s 2 -0.114342 1 O s
# 30 -0.094575 2 O s 37 0.080727 2 O py
# 1 -0.074361 1 O s 7 0.065927 1 O px
#
# Vector 4 Occ=1.000000D+00 E=-8.881585D-01
# MO Center= 4.5D-02, 5.2D-02, -4.8D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.471976 1 O s 35 -0.358575 2 O s
# 10 0.328677 1 O s 39 -0.261777 2 O s
# 2 -0.151061 1 O s 31 0.115184 2 O s
# 36 -0.105627 2 O px 38 0.103100 2 O pz
# 59 -0.101926 3 H s 1 -0.097367 1 O s
#
# Vector 5 Occ=1.000000D+00 E=-5.788621D-01
# MO Center= 7.5D-02, 2.5D-02, -7.4D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.213342 1 O s 38 -0.197472 2 O pz
# 8 0.192332 1 O py 36 0.190710 2 O px
# 60 0.188128 3 H s 6 0.182784 1 O s
# 39 -0.167079 2 O s 37 0.159757 2 O py
# 35 -0.147914 2 O s 34 -0.133552 2 O pz
#
# Vector 6 Occ=1.000000D+00 E=-5.084783D-01
# MO Center= -5.4D-03, -3.7D-02, 8.6D-03, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.238005 2 O pz 36 0.228089 2 O px
# 9 0.218273 1 O pz 7 0.209179 1 O px
# 42 0.183067 2 O pz 40 0.175440 2 O px
# 13 0.162557 1 O pz 34 0.161439 2 O pz
# 11 0.155785 1 O px 32 0.154713 2 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.959879D-01
# MO Center= 1.7D-02, -1.8D-01, -1.2D-04, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.309685 2 O py 41 0.227262 2 O py
# 33 0.211536 2 O py 7 0.197603 1 O px
# 9 -0.189715 1 O pz 39 -0.177165 2 O s
# 10 -0.158421 1 O s 11 0.136593 1 O px
# 3 0.133512 1 O px 13 -0.132275 1 O pz
#
# Vector 8 Occ=1.000000D+00 E=-3.189484D-01
# MO Center= -8.4D-02, 2.1D-02, 7.9D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.269249 1 O pz 7 0.258032 1 O px
# 13 0.243850 1 O pz 38 -0.243563 2 O pz
# 11 0.233690 1 O px 36 -0.233415 2 O px
# 42 -0.224057 2 O pz 40 -0.214722 2 O px
# 5 0.185477 1 O pz 3 0.177750 1 O px
#
# Vector 9 Occ=1.000000D+00 E=-3.131918D-01
# MO Center= -2.9D-01, 1.9D-01, 2.6D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.386337 1 O py 12 0.347407 1 O py
# 4 0.266877 1 O py 37 -0.178365 2 O py
# 39 0.148383 2 O s 41 -0.145902 2 O py
# 9 -0.144524 1 O pz 60 -0.144788 3 H s
# 13 -0.138236 1 O pz 33 -0.124621 2 O py
#
# Vector 10 Occ=0.000000D+00 E=-2.582028D-02
# MO Center= 1.1D+00, 5.6D-01, -1.1D+00, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.063745 3 H s 43 -0.785543 2 O s
# 61 0.647763 3 H s 35 -0.197202 2 O s
# 39 -0.197657 2 O s 45 -0.168589 2 O py
# 41 -0.126835 2 O py 60 0.119030 3 H s
# 37 -0.109859 2 O py 10 0.102090 1 O s
#
# Vector 11 Occ=0.000000D+00 E= 4.567810D-02
# MO Center= -2.2D-01, 3.6D-01, 1.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.328336 2 O s 14 2.249644 1 O s
# 44 0.955537 2 O px 46 -0.853184 2 O pz
# 15 0.803063 1 O px 17 -0.705354 1 O pz
# 16 -0.697938 1 O py 45 -0.679376 2 O py
# 10 0.543200 1 O s 62 -0.541691 3 H s
#
# Vector 12 Occ=0.000000D+00 E= 1.056096D-01
# MO Center= 8.1D-01, -1.6D-01, -7.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.708624 3 H s 43 -1.435707 2 O s
# 62 -1.132817 3 H s 44 -0.451027 2 O px
# 46 0.448917 2 O pz 41 -0.391554 2 O py
# 39 -0.312707 2 O s 16 0.265988 1 O py
# 60 0.240667 3 H s 42 0.216266 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.297263D-01
# MO Center= 1.7D-01, -1.7D-01, -1.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.665275 2 O pz 44 0.637558 2 O px
# 17 0.299727 1 O pz 15 0.287240 1 O px
# 42 -0.268057 2 O pz 40 -0.256889 2 O px
# 13 -0.175400 1 O pz 11 -0.168093 1 O px
# 38 -0.078376 2 O pz 36 -0.075111 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.392301D-01
# MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.553066 1 O s 61 1.488874 3 H s
# 62 -1.334276 3 H s 39 -1.167367 2 O s
# 10 -1.000644 1 O s 45 -0.879133 2 O py
# 46 0.242871 2 O pz 44 -0.168978 2 O px
# 11 0.163892 1 O px 13 -0.159856 1 O pz
#
# Vector 15 Occ=0.000000D+00 E= 1.626586D-01
# MO Center= 1.5D-02, 3.5D-01, -4.7D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.450326 2 O s 14 -2.083487 1 O s
# 61 -1.351854 3 H s 45 1.251349 2 O py
# 16 0.958600 1 O py 44 -0.818484 2 O px
# 46 0.669186 2 O pz 15 -0.617925 1 O px
# 39 -0.620163 2 O s 17 0.503933 1 O pz
#
# Vector 16 Occ=0.000000D+00 E= 1.883449D-01
# MO Center= -4.9D-01, 2.0D-02, 4.7D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.347353 2 O s 15 -1.327512 1 O px
# 17 1.247424 1 O pz 14 -0.913945 1 O s
# 46 -0.852342 2 O pz 45 0.840498 2 O py
# 44 0.808656 2 O px 61 -0.620830 3 H s
# 62 -0.547436 3 H s 39 -0.360330 2 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.011904D-01
# MO Center= -2.5D-02, -7.7D-02, 3.1D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.723793 1 O s 45 -1.182881 2 O py
# 44 0.979919 2 O px 17 -0.951173 1 O pz
# 16 0.916756 1 O py 15 0.904479 1 O px
# 62 -0.850082 3 H s 46 -0.830214 2 O pz
# 61 -0.715845 3 H s 10 -0.592016 1 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.014619D-01
# MO Center= -2.7D-01, 1.6D-01, 2.4D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.284880 1 O pz 15 1.231334 1 O px
# 46 -1.130244 2 O pz 44 -1.083169 2 O px
# 13 -0.276692 1 O pz 11 -0.265161 1 O px
# 42 0.218135 2 O pz 40 0.209050 2 O px
# 16 0.118277 1 O py 45 -0.104040 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.189515D-01
# MO Center= 3.1D-01, -1.3D-01, -2.9D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.565078 2 O s 61 -5.313620 3 H s
# 45 3.511721 2 O py 14 -1.715660 1 O s
# 39 -1.366266 2 O s 46 -1.222320 2 O pz
# 44 0.938118 2 O px 16 -0.896389 1 O py
# 10 -0.755699 1 O s 62 -0.530041 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.137051D-01
# MO Center= -2.0D-01, -2.5D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.307426 2 O s 14 17.600438 1 O s
# 15 4.132223 1 O px 44 3.965578 2 O px
# 17 -3.664233 1 O pz 45 -3.507640 2 O py
# 46 -3.477452 2 O pz 16 -3.213501 1 O py
# 10 -2.377105 1 O s 39 2.124656 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.767827D-01
# MO Center= 9.6D-01, 4.2D-01, -9.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 5.008271 3 H s 60 -1.769734 3 H s
# 14 -1.738714 1 O s 46 1.170668 2 O pz
# 44 -1.145716 2 O px 62 -0.939497 3 H s
# 45 -0.789551 2 O py 39 -0.565709 2 O s
# 16 0.562893 1 O py 15 -0.427002 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.426254D-01
# MO Center= 7.7D-01, 2.1D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.855823 3 H pz 66 0.820168 3 H px
# 42 -0.266349 2 O pz 46 -0.267279 2 O pz
# 40 -0.255253 2 O px 44 -0.256143 2 O px
# 17 0.088795 1 O pz 25 0.088450 1 O dxy
# 28 0.086554 1 O dyz 15 0.085096 1 O px
#
# Vector 23 Occ=0.000000D+00 E= 6.804032D-01
# MO Center= 6.3D-01, 2.8D-01, -6.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.731547 1 O s 43 1.365186 2 O s
# 39 -1.212336 2 O s 14 -1.172756 1 O s
# 41 -0.963898 2 O py 66 -0.789268 3 H px
# 60 0.696694 3 H s 68 0.697929 3 H pz
# 67 0.634979 3 H py 15 -0.625224 1 O px
#
# Vector 24 Occ=0.000000D+00 E= 8.358186D-01
# MO Center= -8.6D-02, -5.3D-01, 1.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.373987 1 O s 14 -2.951654 1 O s
# 60 2.473473 3 H s 43 2.153438 2 O s
# 41 -1.882694 2 O py 42 1.438571 2 O pz
# 40 -1.320256 2 O px 39 -1.304694 2 O s
# 6 -1.272568 1 O s 67 -1.110815 3 H py
#
# Vector 25 Occ=0.000000D+00 E= 8.804794D-01
# MO Center= -3.0D-01, 2.0D-01, 2.7D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.138847 2 O s 60 -2.633650 3 H s
# 41 2.610789 2 O py 43 -2.433537 2 O s
# 10 1.968176 1 O s 45 -1.324783 2 O py
# 61 1.254011 3 H s 35 -1.165625 2 O s
# 6 -1.159008 1 O s 11 -1.113104 1 O px
#
# Vector 26 Occ=0.000000D+00 E= 9.015726D-01
# MO Center= 6.2D-01, -4.3D-01, -5.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.486069 2 O s 43 -4.491812 2 O s
# 35 -1.634085 2 O s 40 1.563941 2 O px
# 42 -1.470334 2 O pz 14 1.306750 1 O s
# 61 1.284502 3 H s 10 1.270986 1 O s
# 60 -1.161879 3 H s 53 -0.857819 2 O dxx
#
# Vector 27 Occ=0.000000D+00 E= 9.382067D-01
# MO Center= 1.0D-02, -1.1D-01, 1.2D-04, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 0.869604 2 O pz 40 0.833375 2 O px
# 13 0.638987 1 O pz 11 0.612366 1 O px
# 38 -0.454238 2 O pz 36 -0.435314 2 O px
# 9 -0.389924 1 O pz 7 -0.373679 1 O px
# 46 -0.369252 2 O pz 44 -0.353869 2 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.015960D+00
# MO Center= -1.4D-01, 2.5D-02, 1.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.117958 1 O pz 11 1.071446 1 O px
# 42 -1.041688 2 O pz 40 -0.998314 2 O px
# 17 -0.766621 1 O pz 15 -0.734713 1 O px
# 46 0.704269 2 O pz 44 0.674934 2 O px
# 9 -0.439197 1 O pz 7 -0.420930 1 O px
#
# Vector 29 Occ=0.000000D+00 E= 1.016016D+00
# MO Center= -1.5D-01, 1.8D-02, 1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.197356 3 H s 41 1.167399 2 O py
# 45 -1.068902 2 O py 43 -0.946531 2 O s
# 11 0.797467 1 O px 13 -0.703772 1 O pz
# 12 -0.657889 1 O py 39 0.651363 2 O s
# 60 -0.595876 3 H s 16 0.580975 1 O py
#
# Vector 30 Occ=0.000000D+00 E= 1.027841D+00
# MO Center= -3.7D-01, 5.8D-01, 3.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.724490 1 O s 43 -3.429654 2 O s
# 10 -2.717369 1 O s 39 2.717297 2 O s
# 12 -1.122708 1 O py 13 1.083354 1 O pz
# 15 1.073469 1 O px 45 -1.075919 2 O py
# 17 -1.052950 1 O pz 11 -1.022602 1 O px
#
# Vector 31 Occ=0.000000D+00 E= 1.076978D+00
# MO Center= -2.0D-01, -2.9D-01, 2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.823946 2 O s 14 10.199347 1 O s
# 39 8.069412 2 O s 10 -7.901338 1 O s
# 44 2.249607 2 O px 15 2.197477 1 O px
# 35 -2.059929 2 O s 6 2.005625 1 O s
# 16 -1.973810 1 O py 46 -1.978451 2 O pz
#
# Vector 32 Occ=0.000000D+00 E= 1.232032D+00
# MO Center= 5.9D-01, 2.6D-01, -5.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.160139 3 H s 67 -1.402755 3 H py
# 10 -1.111175 1 O s 43 -1.015424 2 O s
# 68 0.993609 3 H pz 60 0.959809 3 H s
# 66 -0.902054 3 H px 39 -0.890201 2 O s
# 45 -0.646429 2 O py 37 -0.561725 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.249813D+00
# MO Center= -5.8D-02, -2.3D-02, 5.7D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.545639 2 O dyz 24 0.496370 1 O dxx
# 29 -0.476070 1 O dzz 54 0.448466 2 O dxy
# 53 -0.426448 2 O dxx 58 0.379432 2 O dzz
# 28 -0.264333 1 O dyz 13 -0.179738 1 O pz
# 11 -0.172250 1 O px 25 -0.163638 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.406920D+00
# MO Center= -3.0D-01, 2.4D-01, 2.7D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 1.011029 1 O dxy 28 0.996386 1 O dyz
# 29 -0.354094 1 O dzz 68 -0.343324 3 H pz
# 66 -0.329020 3 H px 54 0.325506 2 O dxy
# 57 0.289817 2 O dyz 58 -0.274299 2 O dzz
# 42 0.271428 2 O pz 24 0.259367 1 O dxx
#
# Vector 35 Occ=0.000000D+00 E= 1.474041D+00
# MO Center= 3.7D-03, 4.1D-02, -7.3D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.422172 3 H s 39 -1.207701 2 O s
# 67 -0.984417 3 H py 40 -0.897099 2 O px
# 42 0.901372 2 O pz 27 -0.635908 1 O dyy
# 10 -0.585957 1 O s 56 0.546233 2 O dyy
# 41 -0.452402 2 O py 29 0.399034 1 O dzz
#
# Vector 36 Occ=0.000000D+00 E= 1.537424D+00
# MO Center= -8.6D-02, 3.3D-01, 5.2D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 -1.815389 3 H s 39 1.700341 2 O s
# 26 -1.060793 1 O dxz 28 -0.711033 1 O dyz
# 66 0.709514 3 H px 68 -0.704608 3 H pz
# 41 0.605393 2 O py 25 0.523081 1 O dxy
# 10 -0.486832 1 O s 43 0.467063 2 O s
#
# Vector 37 Occ=0.000000D+00 E= 1.751398D+00
# MO Center= 3.2D-01, -1.5D-01, -2.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.127441 2 O dxy 57 1.070745 2 O dyz
# 58 -0.603767 2 O dzz 68 -0.566133 3 H pz
# 66 -0.542547 3 H px 53 0.500078 2 O dxx
# 25 -0.435712 1 O dxy 28 -0.413444 1 O dyz
# 42 0.344773 2 O pz 40 0.330409 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.930491D+00
# MO Center= 5.9D-02, -4.3D-02, -5.2D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.712200 2 O s 55 -1.136685 2 O dxz
# 35 -0.807996 2 O s 40 -0.652254 2 O px
# 54 -0.654253 2 O dxy 60 0.646331 3 H s
# 61 -0.630853 3 H s 25 -0.597414 1 O dxy
# 42 0.588004 2 O pz 28 0.567391 1 O dyz
#
# Vector 39 Occ=0.000000D+00 E= 2.123980D+00
# MO Center= -6.9D-02, -4.6D-03, 6.7D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.816614 1 O dxx 53 0.778749 2 O dxx
# 29 -0.757087 1 O dzz 57 -0.742909 2 O dyz
# 28 -0.716310 1 O dyz 58 -0.716428 2 O dzz
# 54 -0.573944 2 O dxy 25 -0.541228 1 O dxy
# 42 -0.528890 2 O pz 13 0.506473 1 O pz
#
# Vector 40 Occ=0.000000D+00 E= 2.128468D+00
# MO Center= 2.5D-01, -2.0D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.220558 2 O s 60 -5.559014 3 H s
# 41 3.398048 2 O py 43 -2.083033 2 O s
# 61 1.493461 3 H s 42 -1.383274 2 O pz
# 68 -1.367162 3 H pz 66 1.318847 3 H px
# 10 -1.283867 1 O s 40 1.116988 2 O px
#
# Vector 41 Occ=0.000000D+00 E= 2.219471D+00
# MO Center= 2.0D-01, -9.5D-02, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.266866 2 O s 60 -5.170202 3 H s
# 41 1.939636 2 O py 43 -1.794902 2 O s
# 67 1.724969 3 H py 55 -1.577059 2 O dxz
# 57 -1.297416 2 O dyz 54 1.270989 2 O dxy
# 42 -1.173424 2 O pz 68 -1.101897 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.452799D+00
# MO Center= -2.1D-02, 1.7D-01, 4.6D-03, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.390323 2 O s 10 -5.572260 1 O s
# 14 3.849685 1 O s 43 -3.846145 2 O s
# 11 -2.043896 1 O px 13 1.821128 1 O pz
# 40 -1.713969 2 O px 26 1.692553 1 O dxz
# 55 -1.629828 2 O dxz 41 1.611617 2 O py
#
# Vector 43 Occ=0.000000D+00 E= 2.627657D+00
# MO Center= 5.0D-01, -5.2D-02, -4.8D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.692665 1 O s 54 1.481587 2 O dxy
# 40 1.466273 2 O px 57 -1.405022 2 O dyz
# 42 -1.325234 2 O pz 11 1.097714 1 O px
# 59 -1.085158 3 H s 14 -1.032288 1 O s
# 60 1.020492 3 H s 61 -0.994490 3 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.893689D+00
# MO Center= -3.8D-01, 2.5D-01, 3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.208327 1 O s 14 -2.989169 1 O s
# 39 2.153863 2 O s 24 -2.121095 1 O dxx
# 29 -2.126466 1 O dzz 27 -2.100182 1 O dyy
# 43 0.982574 2 O s 60 -0.835093 3 H s
# 56 -0.748758 2 O dyy 58 -0.733388 2 O dzz
#
# Vector 45 Occ=0.000000D+00 E= 3.049003D+00
# MO Center= 2.9D-01, -2.5D-01, -2.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.876380 2 O s 43 -5.908147 2 O s
# 10 -4.456166 1 O s 14 4.396150 1 O s
# 56 -2.218369 2 O dyy 58 -2.214669 2 O dzz
# 53 -2.196486 2 O dxx 61 1.379982 3 H s
# 27 1.124152 1 O dyy 35 -1.100776 2 O s
#
# Vector 46 Occ=0.000000D+00 E= 3.671407D+00
# MO Center= 8.2D-01, 3.0D-01, -8.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890183 3 H pz 63 0.853096 3 H px
# 68 -0.492698 3 H pz 66 -0.472171 3 H px
# 54 -0.158127 2 O dxy 46 0.142719 2 O pz
# 57 -0.141882 2 O dyz 44 0.136773 2 O px
# 58 0.127594 2 O dzz 38 0.120989 2 O pz
#
# Vector 47 Occ=0.000000D+00 E= 3.833816D+00
# MO Center= 7.7D-01, 2.8D-01, -7.6D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.991246 3 H py 63 -0.601296 3 H px
# 67 -0.586316 3 H py 43 0.493187 2 O s
# 65 0.484991 3 H pz 39 -0.475002 2 O s
# 14 -0.384426 1 O s 55 -0.369664 2 O dxz
# 66 0.350806 3 H px 12 0.333519 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.050785D+00
# MO Center= 7.0D-01, 1.1D-01, -6.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.367930 3 H s 39 -1.114156 2 O s
# 14 -0.983215 1 O s 60 -0.799060 3 H s
# 57 -0.778893 2 O dyz 64 0.765229 3 H py
# 54 0.719295 2 O dxy 65 -0.719271 3 H pz
# 10 0.693797 1 O s 63 0.677031 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.694166D+00
# MO Center= -3.6D-02, -3.3D-02, 3.8D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.732117 1 O px 37 0.716620 2 O py
# 41 -0.688088 2 O py 36 -0.661444 2 O px
# 9 -0.656035 1 O pz 33 -0.602027 2 O py
# 3 -0.585511 1 O px 38 0.567915 2 O pz
# 5 0.524283 1 O pz 32 0.509544 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.762653D+00
# MO Center= -8.7D-02, 1.3D-02, 8.2D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.806773 1 O pz 7 0.773161 1 O px
# 38 0.734726 2 O pz 36 0.704116 2 O px
# 5 -0.671578 1 O pz 3 -0.643599 1 O px
# 34 -0.611835 2 O pz 32 -0.586344 2 O px
# 13 -0.419418 1 O pz 11 -0.401945 1 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.903927D+00
# MO Center= -4.7D-01, 3.0D-01, 4.2D-01, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.361985 1 O py 4 -1.122137 1 O py
# 12 -0.808153 1 O py 9 -0.544776 1 O pz
# 5 0.446409 1 O pz 7 0.437625 1 O px
# 3 -0.358022 1 O px 16 0.346610 1 O py
# 13 0.299145 1 O pz 39 -0.294416 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.931548D+00
# MO Center= -1.5D-02, -4.2D-02, 1.8D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.823739 2 O pz 36 0.789420 2 O px
# 9 -0.760727 1 O pz 7 -0.729034 1 O px
# 34 -0.673264 2 O pz 32 -0.645214 2 O px
# 5 0.622751 1 O pz 3 0.596805 1 O px
# 42 -0.557837 2 O pz 40 -0.534596 2 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.648614D+00
# MO Center= 3.8D-01, -1.2D-01, -3.5D-01, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.665574 3 H s 37 1.654451 2 O py
# 33 -1.063564 2 O py 55 -0.862060 2 O dxz
# 56 0.691996 2 O dyy 57 -0.668371 2 O dyz
# 54 0.565402 2 O dxy 38 -0.558936 2 O pz
# 64 0.508438 3 H py 67 0.484027 3 H py
#
# Vector 54 Occ=0.000000D+00 E= 6.193888D+00
# MO Center= 3.2D-02, -3.9D-02, -2.8D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.202359 2 O px 38 -1.134653 2 O pz
# 54 1.067265 2 O dxy 57 -1.033888 2 O dyz
# 7 0.907130 1 O px 26 -0.809621 1 O dxz
# 9 -0.802496 1 O pz 32 -0.729863 2 O px
# 60 -0.729907 3 H s 8 -0.726058 1 O py
#
# Vector 55 Occ=0.000000D+00 E= 6.596577D+00
# MO Center= -3.4D-01, 2.1D-01, 3.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 1.053563 1 O dxy 22 1.003324 1 O dyz
# 23 -0.550020 1 O dzz 48 0.514315 2 O dxy
# 51 0.506944 2 O dyz 25 -0.479093 1 O dxy
# 28 -0.457123 1 O dyz 18 0.452993 1 O dxx
# 29 0.245584 1 O dzz 54 -0.233594 2 O dxy
#
# Vector 56 Occ=0.000000D+00 E= 6.650611D+00
# MO Center= -4.8D-01, 3.1D-01, 4.3D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.224392 1 O dxz 21 -0.778353 1 O dyy
# 26 -0.624743 1 O dxz 22 0.620339 1 O dyz
# 23 0.397110 1 O dzz 18 0.388111 1 O dxx
# 27 0.356102 1 O dyy 60 -0.323725 3 H s
# 19 -0.303271 1 O dxy 43 0.292649 2 O s
#
# Vector 57 Occ=0.000000D+00 E= 6.711531D+00
# MO Center= 1.5D-02, -6.9D-02, -8.3D-03, r^2= 7.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.873721 2 O dyz 48 0.750834 2 O dxy
# 22 -0.720618 1 O dyz 19 -0.613397 1 O dxy
# 47 -0.506069 2 O dxx 18 0.449099 1 O dxx
# 52 0.429273 2 O dzz 57 -0.424486 2 O dyz
# 23 -0.386031 1 O dzz 54 -0.370343 2 O dxy
#
# Vector 58 Occ=0.000000D+00 E= 6.777679D+00
# MO Center= 2.7D-01, -2.7D-01, -2.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.857016 2 O dzz 47 0.801008 2 O dxx
# 48 0.659982 2 O dxy 58 0.542268 2 O dzz
# 51 0.529486 2 O dyz 53 -0.510133 2 O dxx
# 22 -0.497998 1 O dyz 19 -0.486063 1 O dxy
# 54 -0.383527 2 O dxy 28 0.352090 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.800837D+00
# MO Center= -1.6D-01, 6.4D-02, 1.4D-01, r^2= 7.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.846275 2 O dyz 48 0.768065 2 O dxy
# 18 -0.755412 1 O dxx 23 0.719750 1 O dzz
# 57 -0.608584 2 O dyz 54 -0.538538 2 O dxy
# 24 0.530132 1 O dxx 29 -0.503299 1 O dzz
# 22 0.453634 1 O dyz 28 -0.337811 1 O dyz
#
# Vector 60 Occ=0.000000D+00 E= 6.828688D+00
# MO Center= -2.8D-01, 1.7D-01, 2.6D-01, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.951715 1 O dxz 21 0.688095 1 O dyy
# 19 -0.649874 1 O dxy 26 -0.537463 1 O dxz
# 50 -0.526157 2 O dyy 22 0.518647 1 O dyz
# 27 -0.408984 1 O dyy 23 -0.357488 1 O dzz
# 18 -0.342913 1 O dxx 25 0.326343 1 O dxy
#
# Vector 61 Occ=0.000000D+00 E= 6.928440D+00
# MO Center= 3.2D-02, -7.2D-02, -2.4D-02, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.956658 1 O s 39 -1.821543 2 O s
# 14 -1.147462 1 O s 43 1.079227 2 O s
# 49 -1.006932 2 O dxz 55 1.003289 2 O dxz
# 25 -0.946002 1 O dxy 19 0.907159 1 O dxy
# 28 0.814780 1 O dyz 22 -0.785302 1 O dyz
#
# Vector 62 Occ=0.000000D+00 E= 6.959436D+00
# MO Center= 2.3D-01, -2.4D-01, -2.0D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.208446 2 O s 10 -2.329244 1 O s
# 43 -1.404972 2 O s 14 1.314647 1 O s
# 41 1.274204 2 O py 49 1.011299 2 O dxz
# 55 -0.955110 2 O dxz 60 -0.890514 3 H s
# 54 -0.861407 2 O dxy 26 0.841155 1 O dxz
#
# Vector 63 Occ=0.000000D+00 E= 7.093185D+00
# MO Center= 5.9D-02, -9.2D-02, -4.8D-02, r^2= 8.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.421975 2 O dxz 60 -1.109914 3 H s
# 39 0.999770 2 O s 55 -0.838940 2 O dxz
# 19 0.742466 1 O dxy 20 0.722689 1 O dxz
# 22 -0.676102 1 O dyz 26 -0.648800 1 O dxz
# 10 0.635873 1 O s 51 0.557045 2 O dyz
#
# Vector 64 Occ=0.000000D+00 E= 7.402454D+00
# MO Center= 1.4D-01, -1.7D-01, -1.2D-01, r^2= 7.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.345776 2 O s 60 -1.855910 3 H s
# 51 1.222095 2 O dyz 48 -1.177758 2 O dxy
# 57 -1.127582 2 O dyz 54 1.067613 2 O dxy
# 41 0.968850 2 O py 20 -0.812471 1 O dxz
# 43 -0.813748 2 O s 42 -0.697104 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.717584D+01
# MO Center= -1.6D-01, 6.6D-02, 1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.373720 1 O s 35 4.980635 2 O s
# 10 3.486650 1 O s 39 2.684836 2 O s
# 18 -2.572737 1 O dxx 21 -2.574272 1 O dyy
# 23 -2.570889 1 O dzz 47 -1.999552 2 O dxx
# 50 -2.008297 2 O dyy 52 -1.998329 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.750865D+01
# MO Center= 5.1D-02, -1.0D-01, -4.0D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.203737 2 O s 6 -4.813064 1 O s
# 39 4.670470 2 O s 10 -3.829015 1 O s
# 43 -3.121808 2 O s 14 2.691756 1 O s
# 47 -2.620658 2 O dxx 50 -2.619898 2 O dyy
# 52 -2.620069 2 O dzz 56 -2.053604 2 O dyy
#
# Vector 67 Occ=0.000000D+00 E= 6.500519D+01
# MO Center= -2.1D-01, 1.1D-01, 1.9D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.404676 1 O s 2 -3.440269 1 O s
# 10 3.400028 1 O s 35 3.040593 2 O s
# 31 -2.349493 2 O s 1 2.209868 1 O s
# 39 2.196103 2 O s 18 -1.777618 1 O dxx
# 21 -1.782704 1 O dyy 23 -1.778612 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.644361D+01
# MO Center= 1.0D-01, -1.5D-01, -8.7D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.715898 2 O s 35 4.436373 2 O s
# 31 -3.550127 2 O s 10 -3.531751 1 O s
# 43 -3.361811 2 O s 6 -2.997856 1 O s
# 14 2.814530 1 O s 2 2.426089 1 O s
# 30 2.233099 2 O s 47 -1.911532 2 O dxx
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.925817D+01
# MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552737 2 O s 31 0.463818 2 O s
# 39 0.027239 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.920673D+01
# MO Center= -4.8D-01, 3.1D-01, 4.4D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552839 1 O s 2 0.464169 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.185215D+00
# MO Center= 1.0D-01, -3.9D-02, -9.5D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.455356 2 O s 6 0.316671 1 O s
# 39 0.225119 2 O s 10 0.148943 1 O s
# 31 -0.149226 2 O s 2 -0.105101 1 O s
# 30 -0.096921 2 O s 37 0.083871 2 O py
# 1 -0.068504 1 O s 59 0.067304 3 H s
#
# Vector 4 Occ=1.000000D+00 E=-8.461915D-01
# MO Center= 6.1D-02, 4.9D-02, -6.3D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.459602 1 O s 10 0.330307 1 O s
# 35 -0.328817 2 O s 39 -0.246531 2 O s
# 2 -0.148881 1 O s 36 -0.119355 2 O px
# 38 0.116038 2 O pz 59 -0.108227 3 H s
# 31 0.105901 2 O s 60 -0.097785 3 H s
#
# Vector 5 Occ=1.000000D+00 E=-5.636725D-01
# MO Center= 7.4D-02, 1.7D-02, -7.2D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.228609 1 O s 6 0.194763 1 O s
# 60 0.192044 3 H s 39 -0.190157 2 O s
# 38 -0.186035 2 O pz 8 0.183984 1 O py
# 36 0.177133 2 O px 37 0.176860 2 O py
# 35 -0.170708 2 O s 59 0.131500 3 H s
#
# Vector 6 Occ=1.000000D+00 E=-4.804023D-01
# MO Center= -1.0D-02, -1.6D-01, 2.5D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.301833 2 O py 41 0.225218 2 O py
# 33 0.205561 2 O py 7 0.195976 1 O px
# 10 -0.187796 1 O s 9 -0.186798 1 O pz
# 39 -0.171382 2 O s 6 -0.140665 1 O s
# 11 0.136783 1 O px 3 0.132767 1 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.297004D-01
# MO Center= 1.5D-01, -1.5D-01, -1.3D-01, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.266984 2 O pz 36 0.255861 2 O px
# 42 0.229821 2 O pz 40 0.220246 2 O px
# 34 0.181309 2 O pz 32 0.173755 2 O px
# 9 0.150449 1 O pz 7 0.144181 1 O px
# 13 0.126362 1 O pz 11 0.121097 1 O px
#
# Vector 8 Occ=1.000000D+00 E=-2.939188D-01
# MO Center= -3.0D-01, 2.0D-01, 2.7D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.381340 1 O py 12 0.352474 1 O py
# 4 0.264164 1 O py 37 -0.171795 2 O py
# 39 0.148277 2 O s 60 -0.146309 3 H s
# 9 -0.144589 1 O pz 13 -0.142730 1 O pz
# 41 -0.142400 2 O py 33 -0.120152 2 O py
#
# Vector 9 Occ=0.000000D+00 E=-1.370383D-01
# MO Center= -2.4D-01, 1.4D-01, 2.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 0.288814 1 O pz 11 0.276781 1 O px
# 9 0.274896 1 O pz 7 0.263443 1 O px
# 42 -0.194358 2 O pz 38 -0.190553 2 O pz
# 5 0.189218 1 O pz 40 -0.186261 2 O px
# 36 -0.182614 2 O px 3 0.181335 1 O px
#
# Vector 10 Occ=0.000000D+00 E=-2.397280D-02
# MO Center= 1.1D+00, 5.9D-01, -1.2D+00, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.091309 3 H s 43 -0.772333 2 O s
# 61 0.646764 3 H s 35 -0.188748 2 O s
# 39 -0.177930 2 O s 45 -0.160774 2 O py
# 41 -0.118314 2 O py 60 0.111952 3 H s
# 14 -0.106017 1 O s 37 -0.102812 2 O py
#
# Vector 11 Occ=0.000000D+00 E= 5.764958D-02
# MO Center= -2.5D-01, 3.9D-01, 2.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.749522 2 O s 14 2.588183 1 O s
# 44 1.068546 2 O px 46 -0.951352 2 O pz
# 15 0.914930 1 O px 17 -0.804022 1 O pz
# 16 -0.790683 1 O py 45 -0.789446 2 O py
# 10 0.552934 1 O s 62 -0.553174 3 H s
#
# Vector 12 Occ=0.000000D+00 E= 1.069409D-01
# MO Center= 8.4D-01, -1.8D-01, -7.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.711577 3 H s 43 -1.318516 2 O s
# 62 -1.126565 3 H s 44 -0.500827 2 O px
# 46 0.493841 2 O pz 41 -0.399127 2 O py
# 39 -0.329396 2 O s 16 0.303402 1 O py
# 60 0.232198 3 H s 42 0.206197 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.375692D-01
# MO Center= 2.5D-01, -2.2D-01, -2.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.729310 2 O pz 44 0.698925 2 O px
# 42 -0.290139 2 O pz 40 -0.278051 2 O px
# 17 0.235913 1 O pz 15 0.226085 1 O px
# 13 -0.190351 1 O pz 11 -0.182420 1 O px
# 38 -0.079189 2 O pz 36 -0.075890 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.414784D-01
# MO Center= 2.3D-01, -3.4D-01, -1.9D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.668108 1 O s 61 1.575193 3 H s
# 62 -1.320161 3 H s 39 -1.134965 2 O s
# 10 -1.009146 1 O s 45 -0.975193 2 O py
# 46 0.221532 2 O pz 43 -0.149521 2 O s
# 11 0.142245 1 O px 13 -0.141898 1 O pz
#
# Vector 15 Occ=0.000000D+00 E= 1.727065D-01
# MO Center= 5.6D-02, 3.9D-01, -8.9D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.342186 2 O s 14 -1.617118 1 O s
# 61 -1.513182 3 H s 45 1.145662 2 O py
# 16 0.877603 1 O py 39 -0.747004 2 O s
# 44 -0.704920 2 O px 46 0.570082 2 O pz
# 12 -0.502735 1 O py 40 0.473321 2 O px
#
# Vector 16 Occ=0.000000D+00 E= 1.891060D-01
# MO Center= -5.3D-01, 4.0D-02, 5.1D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.624951 2 O s 15 -1.327674 1 O px
# 17 1.237626 1 O pz 14 -0.913528 1 O s
# 45 0.877974 2 O py 46 -0.840850 2 O pz
# 44 0.793065 2 O px 61 -0.753273 3 H s
# 62 -0.608453 3 H s 39 -0.473948 2 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.034996D-01
# MO Center= -7.6D-02, -1.3D-01, 8.5D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.872399 1 O s 45 -1.462554 2 O py
# 43 -1.239031 2 O s 17 -1.031619 1 O pz
# 15 0.987779 1 O px 16 0.923246 1 O py
# 44 0.906366 2 O px 62 -0.783215 3 H s
# 46 -0.733963 2 O pz 10 -0.565206 1 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.140734D-01
# MO Center= -3.4D-01, 2.1D-01, 3.1D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.309813 1 O pz 15 1.255242 1 O px
# 46 -1.098077 2 O pz 44 -1.052327 2 O px
# 13 -0.341725 1 O pz 11 -0.327489 1 O px
# 42 0.228462 2 O pz 40 0.218943 2 O px
# 16 0.120580 1 O py 45 -0.101085 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.203596D-01
# MO Center= 3.3D-01, -1.0D-01, -3.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.456251 2 O s 61 -5.280638 3 H s
# 45 3.402614 2 O py 14 -1.566987 1 O s
# 39 -1.338887 2 O s 46 -1.264512 2 O pz
# 44 0.992626 2 O px 16 -0.864428 1 O py
# 10 -0.800450 1 O s 62 -0.573505 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.163210D-01
# MO Center= -2.1D-01, -2.3D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.302049 2 O s 14 17.634651 1 O s
# 15 4.133662 1 O px 44 3.969321 2 O px
# 17 -3.665549 1 O pz 45 -3.502755 2 O py
# 46 -3.481489 2 O pz 16 -3.214185 1 O py
# 10 -2.441455 1 O s 39 2.150829 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.785298D-01
# MO Center= 9.6D-01, 4.1D-01, -9.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 4.996439 3 H s 14 -1.777096 1 O s
# 60 -1.766875 3 H s 46 1.176802 2 O pz
# 44 -1.152885 2 O px 62 -0.934561 3 H s
# 45 -0.781548 2 O py 16 0.570140 1 O py
# 39 -0.567672 2 O s 15 -0.432998 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.466752D-01
# MO Center= 7.7D-01, 2.1D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.860719 3 H pz 66 0.824860 3 H px
# 42 -0.284687 2 O pz 40 -0.272826 2 O px
# 46 -0.255550 2 O pz 44 -0.244903 2 O px
# 25 0.085054 1 O dxy 17 0.082905 1 O pz
# 28 0.083070 1 O dyz 13 0.079079 1 O pz
#
# Vector 23 Occ=0.000000D+00 E= 6.806269D-01
# MO Center= 6.3D-01, 2.8D-01, -6.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.723582 1 O s 43 1.338292 2 O s
# 39 -1.196322 2 O s 14 -1.150708 1 O s
# 41 -0.960970 2 O py 66 -0.789713 3 H px
# 68 0.697932 3 H pz 60 0.692335 3 H s
# 67 0.639594 3 H py 61 -0.622422 3 H s
#
# Vector 24 Occ=0.000000D+00 E= 8.399198D-01
# MO Center= -5.0D-02, -5.7D-01, 1.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.165912 1 O s 14 -2.689977 1 O s
# 60 2.584369 3 H s 43 2.024639 2 O s
# 41 -1.970781 2 O py 42 1.488157 2 O pz
# 39 -1.442207 2 O s 40 -1.363536 2 O px
# 6 -1.192434 1 O s 67 -1.150987 3 H py
#
# Vector 25 Occ=0.000000D+00 E= 8.866004D-01
# MO Center= -2.9D-01, 2.2D-01, 2.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.347813 2 O s 43 -2.650155 2 O s
# 41 2.575360 2 O py 60 -2.585378 3 H s
# 10 2.022380 1 O s 45 -1.351573 2 O py
# 61 1.301639 3 H s 35 -1.264403 2 O s
# 6 -1.194786 1 O s 11 -1.105050 1 O px
#
# Vector 26 Occ=0.000000D+00 E= 9.065085D-01
# MO Center= 6.1D-01, -4.4D-01, -5.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.366275 2 O s 39 4.320780 2 O s
# 35 -1.597993 2 O s 40 1.568579 2 O px
# 42 -1.468861 2 O pz 14 1.278376 1 O s
# 10 1.245857 1 O s 61 1.231740 3 H s
# 60 -1.101166 3 H s 11 0.846315 1 O px
#
# Vector 27 Occ=0.000000D+00 E= 9.720529D-01
# MO Center= 1.9D-01, -2.6D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 1.054422 2 O pz 40 1.010492 2 O px
# 38 -0.528613 2 O pz 36 -0.506589 2 O px
# 46 -0.499575 2 O pz 44 -0.478762 2 O px
# 13 0.398746 1 O pz 11 0.382133 1 O px
# 9 -0.311400 1 O pz 7 -0.298427 1 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.022403D+00
# MO Center= -1.7D-01, 2.9D-02, 1.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.216442 3 H s 41 1.169609 2 O py
# 45 -1.084180 2 O py 43 -1.071240 2 O s
# 11 0.805411 1 O px 13 -0.712512 1 O pz
# 39 0.685581 2 O s 12 -0.644621 1 O py
# 60 -0.596008 3 H s 16 0.550249 1 O py
#
# Vector 29 Occ=0.000000D+00 E= 1.036386D+00
# MO Center= -3.7D-01, 5.9D-01, 3.0D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.641410 1 O s 43 -3.322548 2 O s
# 10 -2.678660 1 O s 39 2.630545 2 O s
# 12 -1.145903 1 O py 13 1.055454 1 O pz
# 45 -1.055104 2 O py 15 1.046187 1 O px
# 17 -1.028560 1 O pz 11 -0.991261 1 O px
#
# Vector 30 Occ=0.000000D+00 E= 1.061098D+00
# MO Center= -3.1D-01, 1.7D-01, 2.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.204547 1 O pz 11 1.154363 1 O px
# 42 -0.844595 2 O pz 40 -0.809407 2 O px
# 17 -0.779971 1 O pz 15 -0.747475 1 O px
# 46 0.604701 2 O pz 44 0.579508 2 O px
# 9 -0.532023 1 O pz 7 -0.509857 1 O px
#
# Vector 31 Occ=0.000000D+00 E= 1.085980D+00
# MO Center= -2.1D-01, -2.9D-01, 2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.808975 2 O s 14 10.237089 1 O s
# 39 8.060226 2 O s 10 -8.010970 1 O s
# 44 2.248244 2 O px 15 2.206105 1 O px
# 6 2.050916 1 O s 35 -2.041961 2 O s
# 16 -1.975507 1 O py 46 -1.978204 2 O pz
#
# Vector 32 Occ=0.000000D+00 E= 1.240389D+00
# MO Center= 6.1D-01, 2.7D-01, -6.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.215445 3 H s 67 -1.427877 3 H py
# 10 -1.223169 1 O s 43 -1.134914 2 O s
# 68 1.026987 3 H pz 60 1.010071 3 H s
# 66 -0.934470 3 H px 39 -0.905525 2 O s
# 45 -0.660623 2 O py 37 -0.559624 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.274662D+00
# MO Center= -5.2D-02, -2.8D-02, 5.2D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.558491 2 O dyz 24 0.484520 1 O dxx
# 29 -0.464460 1 O dzz 54 0.459229 2 O dxy
# 53 -0.435416 2 O dxx 58 0.387284 2 O dzz
# 28 -0.260665 1 O dyz 13 -0.191115 1 O pz
# 11 -0.183153 1 O px 25 -0.162285 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.438019D+00
# MO Center= -2.8D-01, 2.3D-01, 2.5D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 0.997476 1 O dxy 28 0.982866 1 O dyz
# 54 0.362812 2 O dxy 68 -0.356206 3 H pz
# 29 -0.350187 1 O dzz 66 -0.341366 3 H px
# 57 0.325213 2 O dyz 58 -0.294453 2 O dzz
# 42 0.276963 2 O pz 40 0.265424 2 O px
#
# Vector 35 Occ=0.000000D+00 E= 1.480625D+00
# MO Center= 5.0D-02, 2.9D-02, -5.0D-02, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.390826 3 H s 39 -1.029671 2 O s
# 67 -0.925100 3 H py 40 -0.912645 2 O px
# 42 0.909856 2 O pz 27 -0.588751 1 O dyy
# 10 -0.565491 1 O s 56 0.558405 2 O dyy
# 25 0.411314 1 O dxy 54 -0.390237 2 O dxy
#
# Vector 36 Occ=0.000000D+00 E= 1.568675D+00
# MO Center= -1.7D-01, 3.4D-01, 1.3D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.894662 2 O s 61 -1.696906 3 H s
# 26 -1.024832 1 O dxz 28 -0.719843 1 O dyz
# 41 0.668376 2 O py 68 -0.656148 3 H pz
# 66 0.651669 3 H px 10 -0.614658 1 O s
# 14 0.547162 1 O s 27 0.511922 1 O dyy
#
# Vector 37 Occ=0.000000D+00 E= 1.770229D+00
# MO Center= 2.9D-01, -1.4D-01, -2.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.115540 2 O dxy 57 1.059509 2 O dyz
# 58 -0.597056 2 O dzz 68 -0.553211 3 H pz
# 66 -0.530163 3 H px 53 0.494458 2 O dxx
# 25 -0.468294 1 O dxy 28 -0.445125 1 O dyz
# 42 0.337269 2 O pz 40 0.323218 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.943515D+00
# MO Center= 7.2D-02, -4.4D-02, -6.5D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.473428 2 O s 55 -1.104485 2 O dxz
# 60 0.917880 3 H s 35 -0.785692 2 O s
# 61 -0.726857 3 H s 40 -0.713421 2 O px
# 54 -0.690339 2 O dxy 42 0.658422 2 O pz
# 25 -0.575326 1 O dxy 57 0.570287 2 O dyz
#
# Vector 39 Occ=0.000000D+00 E= 2.136270D+00
# MO Center= 2.4D-01, -1.9D-01, -2.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.076061 2 O s 60 -5.405489 3 H s
# 41 3.339836 2 O py 43 -2.003091 2 O s
# 61 1.449374 3 H s 42 -1.348040 2 O pz
# 68 -1.336383 3 H pz 66 1.291371 3 H px
# 10 -1.198236 1 O s 40 1.085814 2 O px
#
# Vector 40 Occ=0.000000D+00 E= 2.155743D+00
# MO Center= -8.1D-02, 4.0D-03, 7.7D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.824981 1 O dxx 53 0.773423 2 O dxx
# 29 -0.764816 1 O dzz 57 -0.737703 2 O dyz
# 28 -0.723959 1 O dyz 58 -0.711541 2 O dzz
# 54 -0.569897 2 O dxy 25 -0.547073 1 O dxy
# 42 -0.525768 2 O pz 13 0.502976 1 O pz
#
# Vector 41 Occ=0.000000D+00 E= 2.224384D+00
# MO Center= 2.0D-01, -1.0D-01, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.376815 2 O s 60 -5.281540 3 H s
# 41 2.005023 2 O py 43 -1.806891 2 O s
# 67 1.744480 3 H py 55 -1.598635 2 O dxz
# 57 -1.312021 2 O dyz 54 1.275681 2 O dxy
# 42 -1.205264 2 O pz 68 -1.131125 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.467033D+00
# MO Center= -2.8D-02, 1.8D-01, 1.1D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.379477 2 O s 10 -5.521442 1 O s
# 14 3.808691 1 O s 43 -3.826418 2 O s
# 11 -2.030079 1 O px 13 1.809152 1 O pz
# 26 1.711814 1 O dxz 40 -1.675012 2 O px
# 41 1.624309 2 O py 55 -1.632075 2 O dxz
#
# Vector 43 Occ=0.000000D+00 E= 2.631324D+00
# MO Center= 5.0D-01, -5.1D-02, -4.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.697328 1 O s 54 1.493573 2 O dxy
# 40 1.481047 2 O px 57 -1.413819 2 O dyz
# 42 -1.336864 2 O pz 11 1.116060 1 O px
# 59 -1.085884 3 H s 14 -1.059488 1 O s
# 60 1.040744 3 H s 61 -1.003826 3 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.918298D+00
# MO Center= -3.4D-01, 2.2D-01, 3.0D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.971378 1 O s 14 -2.751715 1 O s
# 39 2.521210 2 O s 24 -2.057004 1 O dxx
# 29 -2.063977 1 O dzz 27 -2.037594 1 O dyy
# 56 -0.865122 2 O dyy 60 -0.853949 3 H s
# 58 -0.848006 2 O dzz 53 -0.815499 2 O dxx
#
# Vector 45 Occ=0.000000D+00 E= 3.061034D+00
# MO Center= 2.5D-01, -2.3D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.762162 2 O s 43 -5.937264 2 O s
# 10 -4.736644 1 O s 14 4.524095 1 O s
# 56 -2.181659 2 O dyy 58 -2.179807 2 O dzz
# 53 -2.163732 2 O dxx 61 1.344625 3 H s
# 27 1.222723 1 O dyy 24 1.175327 1 O dxx
#
# Vector 46 Occ=0.000000D+00 E= 3.672140D+00
# MO Center= 8.2D-01, 3.0D-01, -8.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890672 3 H pz 63 0.853565 3 H px
# 68 -0.492902 3 H pz 66 -0.472367 3 H px
# 54 -0.158937 2 O dxy 57 -0.142545 2 O dyz
# 46 0.141571 2 O pz 44 0.135673 2 O px
# 58 0.128586 2 O dzz 38 0.116028 2 O pz
#
# Vector 47 Occ=0.000000D+00 E= 3.832111D+00
# MO Center= 7.7D-01, 2.8D-01, -7.6D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.990400 3 H py 63 -0.602099 3 H px
# 67 -0.585948 3 H py 43 0.490814 2 O s
# 65 0.485839 3 H pz 39 -0.474575 2 O s
# 14 -0.379198 1 O s 55 -0.369142 2 O dxz
# 66 0.351237 3 H px 12 0.333099 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.052470D+00
# MO Center= 7.0D-01, 1.1D-01, -6.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.367986 3 H s 39 -1.118924 2 O s
# 14 -0.989013 1 O s 60 -0.794199 3 H s
# 57 -0.779980 2 O dyz 64 0.767482 3 H py
# 54 0.721026 2 O dxy 65 -0.719356 3 H pz
# 10 0.705835 1 O s 63 0.676903 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.703444D+00
# MO Center= -3.4D-02, -3.4D-02, 3.6D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.727079 1 O px 37 0.720857 2 O py
# 41 -0.683173 2 O py 36 -0.664231 2 O px
# 9 -0.651584 1 O pz 33 -0.604849 2 O py
# 3 -0.583558 1 O px 38 0.570196 2 O pz
# 5 0.522580 1 O pz 32 0.511559 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.823101D+00
# MO Center= 4.9D-02, -9.0D-02, -3.9D-02, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.851649 2 O pz 36 0.816167 2 O px
# 34 -0.710496 2 O pz 32 -0.680895 2 O px
# 9 0.673980 1 O pz 7 0.645900 1 O px
# 5 -0.568656 1 O pz 3 -0.544965 1 O px
# 42 -0.467105 2 O pz 40 -0.447645 2 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.920763D+00
# MO Center= -4.7D-01, 3.0D-01, 4.2D-01, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.360755 1 O py 4 -1.122710 1 O py
# 12 -0.806209 1 O py 9 -0.543815 1 O pz
# 5 0.446161 1 O pz 7 0.436740 1 O px
# 3 -0.357708 1 O px 16 0.345581 1 O py
# 13 0.298290 1 O pz 39 -0.291559 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.997525D+00
# MO Center= -1.5D-01, 6.0D-02, 1.4D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.871477 1 O pz 7 0.835169 1 O px
# 5 -0.721748 1 O pz 38 -0.697924 2 O pz
# 3 -0.691678 1 O px 36 -0.668847 2 O px
# 34 0.570948 2 O pz 13 -0.560035 1 O pz
# 32 0.547161 2 O px 11 -0.536703 1 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.657119D+00
# MO Center= 3.8D-01, -1.2D-01, -3.5D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.663818 3 H s 37 1.652348 2 O py
# 33 -1.062022 2 O py 55 -0.860040 2 O dxz
# 56 0.690475 2 O dyy 57 -0.671327 2 O dyz
# 54 0.568717 2 O dxy 38 -0.564517 2 O pz
# 64 0.509730 3 H py 67 0.483193 3 H py
#
# Vector 54 Occ=0.000000D+00 E= 6.207678D+00
# MO Center= 2.9D-02, -3.6D-02, -2.4D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.198688 2 O px 38 -1.130680 2 O pz
# 54 1.065750 2 O dxy 57 -1.030597 2 O dyz
# 7 0.911741 1 O px 26 -0.812962 1 O dxz
# 9 -0.806628 1 O pz 8 -0.729177 1 O py
# 32 -0.727216 2 O px 60 -0.714690 3 H s
#
# Vector 55 Occ=0.000000D+00 E= 6.664431D+00
# MO Center= -2.6D-01, 1.4D-01, 2.4D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 0.980965 1 O dxy 22 0.930510 1 O dyz
# 48 0.653028 2 O dxy 51 0.647808 2 O dyz
# 23 -0.531153 1 O dzz 18 0.440990 1 O dxx
# 25 -0.438353 1 O dxy 28 -0.417668 1 O dyz
# 54 -0.313965 2 O dxy 57 -0.309428 2 O dyz
#
# Vector 56 Occ=0.000000D+00 E= 6.735879D+00
# MO Center= -4.7D-01, 3.1D-01, 4.3D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.031319 1 O dxz 21 -0.834994 1 O dyy
# 22 0.689579 1 O dyz 39 0.550724 2 O s
# 26 -0.447811 1 O dxz 18 0.422098 1 O dxx
# 23 0.416095 1 O dzz 27 0.395767 1 O dyy
# 19 -0.378153 1 O dxy 28 -0.376739 1 O dyz
#
# Vector 57 Occ=0.000000D+00 E= 6.758715D+00
# MO Center= 1.8D-01, -1.9D-01, -1.5D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.917669 2 O dyz 48 0.766087 2 O dxy
# 47 -0.653194 2 O dxx 22 -0.612846 1 O dyz
# 52 0.573575 2 O dzz 19 -0.545063 1 O dxy
# 57 -0.480475 2 O dyz 54 -0.403176 2 O dxy
# 53 0.330833 2 O dxx 58 -0.289050 2 O dzz
#
# Vector 58 Occ=0.000000D+00 E= 6.818229D+00
# MO Center= 2.0D-01, -2.1D-01, -1.7D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.767909 2 O dzz 48 0.752478 2 O dxy
# 47 0.702104 2 O dxx 51 0.644120 2 O dyz
# 22 -0.611196 1 O dyz 19 -0.607747 1 O dxy
# 58 0.486810 2 O dzz 53 -0.448347 2 O dxx
# 54 -0.443466 2 O dxy 28 0.386482 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.842801D+00
# MO Center= -2.9D-01, 1.8D-01, 2.6D-01, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.026080 1 O dxz 19 -0.698303 1 O dxy
# 21 0.618098 1 O dyy 22 0.590985 1 O dyz
# 26 -0.567578 1 O dxz 50 -0.517588 2 O dyy
# 27 -0.377418 1 O dyy 25 0.351776 1 O dxy
# 23 -0.325630 1 O dzz 18 -0.308565 1 O dxx
#
# Vector 60 Occ=0.000000D+00 E= 6.868703D+00
# MO Center= -3.3D-01, 1.9D-01, 3.0D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 18 0.842729 1 O dxx 23 -0.793840 1 O dzz
# 22 -0.604136 1 O dyz 51 -0.583443 2 O dyz
# 24 -0.557344 1 O dxx 29 0.524274 1 O dzz
# 48 -0.523793 2 O dxy 57 0.470632 2 O dyz
# 19 -0.427977 1 O dxy 28 0.407493 1 O dyz
#
# Vector 61 Occ=0.000000D+00 E= 6.941142D+00
# MO Center= 7.0D-02, -1.0D-01, -5.8D-02, r^2= 8.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.519448 1 O s 39 -1.248823 2 O s
# 14 -0.910559 1 O s 49 -0.886693 2 O dxz
# 55 0.865134 2 O dxz 25 -0.840088 1 O dxy
# 43 0.834242 2 O s 19 0.809073 1 O dxy
# 56 0.775750 2 O dyy 50 -0.758648 2 O dyy
#
# Vector 62 Occ=0.000000D+00 E= 6.986289D+00
# MO Center= 2.0D-01, -2.2D-01, -1.7D-01, r^2= 7.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.302989 2 O s 10 -2.651013 1 O s
# 43 -1.565570 2 O s 14 1.500348 1 O s
# 41 1.219341 2 O py 49 1.053404 2 O dxz
# 55 -1.033330 2 O dxz 54 -0.961738 2 O dxy
# 26 0.948947 1 O dxz 11 -0.930841 1 O px
#
# Vector 63 Occ=0.000000D+00 E= 7.120095D+00
# MO Center= 7.8D-02, -1.0D-01, -6.5D-02, r^2= 8.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.467479 2 O dxz 39 1.264462 2 O s
# 60 -1.228740 3 H s 55 -0.881924 2 O dxz
# 20 0.754361 1 O dxz 19 0.712513 1 O dxy
# 22 -0.629110 1 O dyz 26 -0.624865 1 O dxz
# 51 0.543370 2 O dyz 42 -0.528085 2 O pz
#
# Vector 64 Occ=0.000000D+00 E= 7.415837D+00
# MO Center= 1.2D-01, -1.5D-01, -9.9D-02, r^2= 8.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.415213 2 O s 60 -1.841152 3 H s
# 51 1.197123 2 O dyz 48 -1.148988 2 O dxy
# 57 -1.099915 2 O dyz 54 1.036222 2 O dxy
# 41 0.985129 2 O py 20 -0.881003 1 O dxz
# 43 -0.874423 2 O s 42 -0.664004 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.720195D+01
# MO Center= -1.3D-01, 4.5D-02, 1.2D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.218724 1 O s 35 5.173586 2 O s
# 10 3.363653 1 O s 39 2.830658 2 O s
# 18 -2.507314 1 O dxx 21 -2.508207 1 O dyy
# 23 -2.505505 1 O dzz 47 -2.081180 2 O dxx
# 50 -2.089746 2 O dyy 52 -2.079964 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.753154D+01
# MO Center= 2.4D-02, -8.3D-02, -1.6D-02, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.043654 2 O s 6 -5.011137 1 O s
# 39 4.582693 2 O s 10 -3.936053 1 O s
# 43 -3.110365 2 O s 14 2.721861 1 O s
# 47 -2.556410 2 O dxx 50 -2.555147 2 O dyy
# 52 -2.555881 2 O dzz 18 2.122436 1 O dxx
#
# Vector 67 Occ=0.000000D+00 E= 6.501764D+01
# MO Center= -2.1D-01, 1.1D-01, 1.9D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.395590 1 O s 2 -3.432888 1 O s
# 10 3.389050 1 O s 35 3.054132 2 O s
# 31 -2.360339 2 O s 1 2.205139 1 O s
# 39 2.210463 2 O s 18 -1.773579 1 O dxx
# 21 -1.778714 1 O dyy 23 -1.774576 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.645317D+01
# MO Center= 1.0D-01, -1.4D-01, -8.5D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.709100 2 O s 35 4.427144 2 O s
# 10 -3.542117 1 O s 31 -3.542961 2 O s
# 43 -3.361420 2 O s 6 -3.011518 1 O s
# 14 2.818040 1 O s 2 2.436666 1 O s
# 30 2.228452 2 O s 47 -1.907849 2 O dxx
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 7 6 9 8 10
# overlap 1.000 1.000 0.999 0.997 0.997 0.982 0.998 0.978 1.000 0.999
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.996 0.999 0.997 0.998 0.988 0.995 0.995 0.994 0.997 1.000
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 30 28 29
# overlap 1.000 1.000 1.000 0.999 0.998 1.000 0.980 0.979 0.999 1.000
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 40 39
# overlap 1.000 0.999 1.000 0.999 0.990 0.989 0.999 0.999 1.000 0.999
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 50
# overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.988
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 51 52 53 54 55 56 57 58 60 59
# overlap 1.000 0.988 1.000 1.000 0.993 0.991 0.969 0.986 0.974 0.996
#
#
# alpha 61 62 63 64 65 66 67 68
# beta 61 62 63 64 65 66 67 68
# overlap 0.982 0.982 0.995 0.999 1.000 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.04821550 y = -0.01272360 z = 0.04737806
#
# moments of inertia (a.u.)
# ------------------
# 32.474065198586 15.176539661693 21.686716803975
# 15.176539661693 43.641158031505 -13.354815792278
# 21.686716803975 -13.354815792278 37.007696607806
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -8.000000 17.000000
#
# 1 1 0 0 0.591851 0.530289 0.064027 -0.002466
# 1 0 1 0 0.305696 -0.025611 0.225014 0.106292
# 1 0 0 1 -0.595335 -0.505839 -0.082074 -0.007422
#
# 2 2 0 0 -7.662095 -11.231879 -9.785056 13.354841
# 2 1 1 0 0.709507 4.192048 3.592090 -7.074632
# 2 1 0 1 -0.664401 5.955609 5.527152 -12.147162
# 2 0 2 0 -8.760718 -8.044070 -7.383241 6.666592
# 2 0 1 1 -0.636357 -3.701689 -3.100833 6.166164
# 2 0 0 2 -7.591920 -9.981375 -8.683976 11.073431
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 3
# No. of electrons : 17
# Alpha electrons : 9
# Beta electrons : 8
# 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: 68
# number of shells: 28
# 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.
# --- ---------- --------- --------- ---------
# O 0.60 49 10.0 434
# H 0.35 45 9.0 434
# Grid pruning is: on
# Number of quadrature shells: 143
# 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=H1O2 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 O -0.915440 0.591393 0.822857 -0.000079 0.000068 0.000069
# 2 O 0.715181 -0.657827 -0.624826 0.000036 -0.000150 -0.000021
# 3 H 1.599603 0.637762 -1.591672 0.000042 0.000082 -0.000048
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 1.63 |
# ----------------------------------------
# | WALL | 0.01 | 1.63 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 3 -150.96559361 -7.7D-07 0.00013 0.00009 0.00059 0.00139 48.7
# 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 1.32983 0.00013
# 2 Stretch 2 3 0.97511 0.00010
# 3 Bend 1 2 3 105.31848 -0.00001
#
#
# ----------------------
# Optimization converged
# ----------------------
#
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 3 -150.96559361 -7.7D-07 0.00013 0.00009 0.00059 0.00139 48.7
# 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 1.32983 0.00013
# 2 Stretch 2 3 0.97511 0.00010
# 3 Bend 1 2 3 105.31848 -0.00001
#
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 O 8.0000 -0.48442987 0.31295167 0.43543729
# 2 O 8.0000 0.37845760 -0.34810689 -0.33064369
# 3 H 1.0000 0.84647345 0.33748934 -0.84227654
#
# Atomic Mass
# -----------
#
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 32.1032291870
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.0024655698 0.1062924804 -0.0074223738
#
#
# 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 1.32983 0.01662
# 2 Stretch 2 3 0.97511 -0.01841
# 3 Bend 1 2 3 105.31848 0.80246
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 O | 1 O | 2.51302 | 1.32983
# 3 H | 2 O | 1.84270 | 0.97511
# ------------------------------------------------------------------------------
# number of included internuclear distances: 2
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 1 O | 2 O | 3 H | 105.32
# ------------------------------------------------------------------------------
# number of included internuclear angles: 1
# ==============================================================================
#
#
#
#
# Task times cpu: 48.1s wall: 48.6s
#
#
# NWChem Input Module
# -------------------
#
#
#
#
# NWChem Nuclear Hessian and Frequency Analysis
# ---------------------------------------------
#
#
#
# NWChem Finite-difference Hessian
# --------------------------------
#
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 3
# No. of electrons : 17
# Alpha electrons : 9
# Beta electrons : 8
# 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: 68
# number of shells: 28
# 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.
# --- ---------- --------- --------- ---------
# O 0.60 49 10.0 434
# H 0.35 45 9.0 434
# Grid pruning is: on
# Number of quadrature shells: 143
# 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=H1O2 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 48.7
# Time prior to 1st pass: 48.7
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256826
# Stack Space remaining (MW): 62.26 62258492
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -150.9655936082 -1.83D+02 1.80D-07 1.81D-10 49.8
# 1.57D-07 1.09D-10
# d= 0,ls=0.0,diis 2 -150.9655936080 1.81D-10 1.03D-07 6.59D-10 50.8
# 1.34D-07 7.39D-10
#
#
# Total DFT energy = -150.965593608029
# One electron energy = -270.940972227611
# Coulomb energy = 105.295700600292
# Exchange-Corr. energy = -17.423551167707
# Nuclear repulsion energy = 32.103229186997
#
# Numeric. integr. density = 17.000000214538
#
# Total iterative time = 2.1s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.926696D+01
# MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552549 2 O s 31 0.463642 2 O s
# 39 0.029033 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.922762D+01
# MO Center= -4.8D-01, 3.1D-01, 4.4D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552380 1 O s 2 0.463752 1 O s
# 10 0.027928 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.212457D+00
# MO Center= 7.0D-02, -2.4D-02, -6.5D-02, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.447511 2 O s 6 0.350249 1 O s
# 39 0.207457 2 O s 10 0.161784 1 O s
# 31 -0.145616 2 O s 2 -0.114343 1 O s
# 30 -0.094574 2 O s 37 0.080727 2 O py
# 1 -0.074362 1 O s 7 0.065927 1 O px
#
# Vector 4 Occ=1.000000D+00 E=-8.881578D-01
# MO Center= 4.5D-02, 5.2D-02, -4.8D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.471975 1 O s 35 -0.358576 2 O s
# 10 0.328677 1 O s 39 -0.261778 2 O s
# 2 -0.151060 1 O s 31 0.115184 2 O s
# 36 -0.105626 2 O px 38 0.103100 2 O pz
# 59 -0.101927 3 H s 1 -0.097367 1 O s
#
# Vector 5 Occ=1.000000D+00 E=-5.788609D-01
# MO Center= 7.5D-02, 2.5D-02, -7.4D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.213342 1 O s 38 -0.197472 2 O pz
# 8 0.192334 1 O py 36 0.190711 2 O px
# 60 0.188128 3 H s 6 0.182784 1 O s
# 39 -0.167077 2 O s 37 0.159753 2 O py
# 35 -0.147912 2 O s 34 -0.133552 2 O pz
#
# Vector 6 Occ=1.000000D+00 E=-5.084771D-01
# MO Center= -5.4D-03, -3.7D-02, 8.6D-03, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.238002 2 O pz 36 0.228086 2 O px
# 9 0.218277 1 O pz 7 0.209183 1 O px
# 42 0.183064 2 O pz 40 0.175437 2 O px
# 13 0.162560 1 O pz 34 0.161436 2 O pz
# 11 0.155787 1 O px 32 0.154711 2 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.959865D-01
# MO Center= 1.7D-02, -1.8D-01, -1.2D-04, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.309684 2 O py 41 0.227262 2 O py
# 33 0.211536 2 O py 7 0.197603 1 O px
# 9 -0.189716 1 O pz 39 -0.177168 2 O s
# 10 -0.158417 1 O s 11 0.136594 1 O px
# 3 0.133513 1 O px 13 -0.132276 1 O pz
#
# Vector 8 Occ=1.000000D+00 E=-3.189476D-01
# MO Center= -8.4D-02, 2.1D-02, 7.9D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.269247 1 O pz 7 0.258029 1 O px
# 13 0.243848 1 O pz 38 -0.243565 2 O pz
# 11 0.233688 1 O px 36 -0.233418 2 O px
# 42 -0.224059 2 O pz 40 -0.214725 2 O px
# 5 0.185476 1 O pz 3 0.177748 1 O px
#
# Vector 9 Occ=1.000000D+00 E=-3.131919D-01
# MO Center= -2.9D-01, 1.9D-01, 2.6D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.386337 1 O py 12 0.347407 1 O py
# 4 0.266877 1 O py 37 -0.178366 2 O py
# 39 0.148385 2 O s 41 -0.145903 2 O py
# 9 -0.144523 1 O pz 60 -0.144789 3 H s
# 13 -0.138235 1 O pz 33 -0.124622 2 O py
#
# Vector 10 Occ=0.000000D+00 E=-2.582004D-02
# MO Center= 1.1D+00, 5.6D-01, -1.1D+00, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.063748 3 H s 43 -0.785542 2 O s
# 61 0.647761 3 H s 35 -0.197201 2 O s
# 39 -0.197656 2 O s 45 -0.168589 2 O py
# 41 -0.126836 2 O py 60 0.119029 3 H s
# 37 -0.109859 2 O py 10 0.102091 1 O s
#
# Vector 11 Occ=0.000000D+00 E= 4.567854D-02
# MO Center= -2.2D-01, 3.6D-01, 1.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.328352 2 O s 14 2.249653 1 O s
# 44 0.955541 2 O px 46 -0.853188 2 O pz
# 15 0.803067 1 O px 17 -0.705358 1 O pz
# 16 -0.697942 1 O py 45 -0.679380 2 O py
# 10 0.543201 1 O s 62 -0.541691 3 H s
#
# Vector 12 Occ=0.000000D+00 E= 1.056101D-01
# MO Center= 8.1D-01, -1.6D-01, -7.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.708631 3 H s 43 -1.435711 2 O s
# 62 -1.132817 3 H s 44 -0.451031 2 O px
# 46 0.448921 2 O pz 41 -0.391554 2 O py
# 39 -0.312707 2 O s 16 0.265992 1 O py
# 60 0.240665 3 H s 42 0.216266 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.297266D-01
# MO Center= 1.7D-01, -1.7D-01, -1.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.665271 2 O pz 44 0.637554 2 O px
# 17 0.299733 1 O pz 15 0.287245 1 O px
# 42 -0.268057 2 O pz 40 -0.256889 2 O px
# 13 -0.175401 1 O pz 11 -0.168093 1 O px
# 38 -0.078376 2 O pz 36 -0.075111 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.392303D-01
# MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.553067 1 O s 61 1.488868 3 H s
# 62 -1.334275 3 H s 39 -1.167371 2 O s
# 10 -1.000643 1 O s 45 -0.879127 2 O py
# 46 0.242867 2 O pz 44 -0.168975 2 O px
# 11 0.163895 1 O px 13 -0.159859 1 O pz
#
# Vector 15 Occ=0.000000D+00 E= 1.626591D-01
# MO Center= 1.5D-02, 3.5D-01, -4.7D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.450324 2 O s 14 -2.083459 1 O s
# 61 -1.351874 3 H s 45 1.251344 2 O py
# 16 0.958606 1 O py 44 -0.818463 2 O px
# 46 0.669166 2 O pz 15 -0.617920 1 O px
# 39 -0.620164 2 O s 17 0.503928 1 O pz
#
# Vector 16 Occ=0.000000D+00 E= 1.883449D-01
# MO Center= -4.9D-01, 2.0D-02, 4.7D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.347322 2 O s 15 -1.327517 1 O px
# 17 1.247430 1 O pz 14 -0.913969 1 O s
# 46 -0.852333 2 O pz 45 0.840493 2 O py
# 44 0.808647 2 O px 61 -0.620798 3 H s
# 62 -0.547425 3 H s 39 -0.360317 2 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.011905D-01
# MO Center= -2.5D-02, -7.7D-02, 3.1D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.723827 1 O s 45 -1.182908 2 O py
# 44 0.979931 2 O px 17 -0.951172 1 O pz
# 16 0.916751 1 O py 15 0.904478 1 O px
# 62 -0.850085 3 H s 46 -0.830224 2 O pz
# 61 -0.715810 3 H s 10 -0.592013 1 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.014620D-01
# MO Center= -2.7D-01, 1.6D-01, 2.4D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.284878 1 O pz 15 1.231333 1 O px
# 46 -1.130247 2 O pz 44 -1.083172 2 O px
# 13 -0.276691 1 O pz 11 -0.265160 1 O px
# 42 0.218137 2 O pz 40 0.209052 2 O px
# 16 0.118277 1 O py 45 -0.104040 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.189518D-01
# MO Center= 3.1D-01, -1.3D-01, -2.9D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.565076 2 O s 61 -5.313623 3 H s
# 45 3.511717 2 O py 14 -1.715642 1 O s
# 39 -1.366271 2 O s 46 -1.222329 2 O pz
# 44 0.938127 2 O px 16 -0.896384 1 O py
# 10 -0.755702 1 O s 62 -0.530048 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.137052D-01
# MO Center= -2.0D-01, -2.5D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.307430 2 O s 14 17.600435 1 O s
# 15 4.132222 1 O px 44 3.965578 2 O px
# 17 -3.664232 1 O pz 45 -3.507640 2 O py
# 46 -3.477452 2 O pz 16 -3.213501 1 O py
# 10 -2.377102 1 O s 39 2.124660 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.767831D-01
# MO Center= 9.6D-01, 4.2D-01, -9.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 5.008269 3 H s 60 -1.769735 3 H s
# 14 -1.738716 1 O s 46 1.170669 2 O pz
# 44 -1.145716 2 O px 62 -0.939496 3 H s
# 45 -0.789551 2 O py 39 -0.565710 2 O s
# 16 0.562893 1 O py 15 -0.427002 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.426258D-01
# MO Center= 7.7D-01, 2.1D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.855824 3 H pz 66 0.820168 3 H px
# 42 -0.266350 2 O pz 46 -0.267278 2 O pz
# 40 -0.255253 2 O px 44 -0.256143 2 O px
# 17 0.088795 1 O pz 25 0.088451 1 O dxy
# 28 0.086554 1 O dyz 15 0.085096 1 O px
#
# Vector 23 Occ=0.000000D+00 E= 6.804034D-01
# MO Center= 6.3D-01, 2.8D-01, -6.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.731549 1 O s 43 1.365184 2 O s
# 39 -1.212336 2 O s 14 -1.172757 1 O s
# 41 -0.963898 2 O py 66 -0.789268 3 H px
# 60 0.696693 3 H s 68 0.697929 3 H pz
# 67 0.634980 3 H py 15 -0.625224 1 O px
#
# Vector 24 Occ=0.000000D+00 E= 8.358193D-01
# MO Center= -8.6D-02, -5.3D-01, 1.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.374021 1 O s 14 -2.951693 1 O s
# 60 2.473454 3 H s 43 2.153450 2 O s
# 41 -1.882672 2 O py 42 1.438566 2 O pz
# 40 -1.320253 2 O px 39 -1.304665 2 O s
# 6 -1.272583 1 O s 67 -1.110810 3 H py
#
# Vector 25 Occ=0.000000D+00 E= 8.804796D-01
# MO Center= -3.0D-01, 2.0D-01, 2.7D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.138824 2 O s 60 -2.633664 3 H s
# 41 2.610802 2 O py 43 -2.433511 2 O s
# 10 1.968145 1 O s 45 -1.324780 2 O py
# 61 1.253998 3 H s 35 -1.165608 2 O s
# 6 -1.158996 1 O s 11 -1.113110 1 O px
#
# Vector 26 Occ=0.000000D+00 E= 9.015736D-01
# MO Center= 6.2D-01, -4.3D-01, -5.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.486103 2 O s 43 -4.491819 2 O s
# 35 -1.634093 2 O s 40 1.563939 2 O px
# 42 -1.470334 2 O pz 14 1.306734 1 O s
# 61 1.284514 3 H s 10 1.271007 1 O s
# 60 -1.161893 3 H s 53 -0.857823 2 O dxx
#
# Vector 27 Occ=0.000000D+00 E= 9.382076D-01
# MO Center= 1.0D-02, -1.1D-01, 1.3D-04, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 0.869588 2 O pz 40 0.833359 2 O px
# 13 0.639005 1 O pz 11 0.612383 1 O px
# 38 -0.454233 2 O pz 36 -0.435309 2 O px
# 9 -0.389931 1 O pz 7 -0.373685 1 O px
# 46 -0.369241 2 O pz 44 -0.353858 2 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.015960D+00
# MO Center= -1.4D-01, 2.4D-02, 1.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.117949 1 O pz 11 1.071437 1 O px
# 42 -1.041701 2 O pz 40 -0.998326 2 O px
# 17 -0.766617 1 O pz 15 -0.734709 1 O px
# 46 0.704275 2 O pz 44 0.674939 2 O px
# 9 -0.439191 1 O pz 7 -0.420924 1 O px
#
# Vector 29 Occ=0.000000D+00 E= 1.016016D+00
# MO Center= -1.5D-01, 1.8D-02, 1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.197345 3 H s 41 1.167395 2 O py
# 45 -1.068882 2 O py 43 -0.946437 2 O s
# 11 0.797475 1 O px 13 -0.703782 1 O pz
# 12 -0.657874 1 O py 39 0.651305 2 O s
# 60 -0.595869 3 H s 16 0.580979 1 O py
#
# Vector 30 Occ=0.000000D+00 E= 1.027840D+00
# MO Center= -3.7D-01, 5.8D-01, 3.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.724445 1 O s 43 -3.429616 2 O s
# 10 -2.717330 1 O s 39 2.717269 2 O s
# 12 -1.122722 1 O py 13 1.083341 1 O pz
# 15 1.073453 1 O px 45 -1.075924 2 O py
# 17 -1.052937 1 O pz 11 -1.022587 1 O px
#
# Vector 31 Occ=0.000000D+00 E= 1.076979D+00
# MO Center= -2.0D-01, -2.9D-01, 2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.823966 2 O s 14 10.199357 1 O s
# 39 8.069435 2 O s 10 -7.901341 1 O s
# 44 2.249609 2 O px 15 2.197480 1 O px
# 35 -2.059936 2 O s 6 2.005624 1 O s
# 16 -1.973806 1 O py 46 -1.978452 2 O pz
#
# Vector 32 Occ=0.000000D+00 E= 1.232032D+00
# MO Center= 5.9D-01, 2.6D-01, -5.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.160135 3 H s 67 -1.402754 3 H py
# 10 -1.111163 1 O s 43 -1.015407 2 O s
# 68 0.993608 3 H pz 60 0.959808 3 H s
# 66 -0.902053 3 H px 39 -0.890211 2 O s
# 45 -0.646426 2 O py 37 -0.561726 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.249814D+00
# MO Center= -5.8D-02, -2.3D-02, 5.7D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.545638 2 O dyz 24 0.496372 1 O dxx
# 29 -0.476072 1 O dzz 54 0.448465 2 O dxy
# 53 -0.426447 2 O dxx 58 0.379431 2 O dzz
# 28 -0.264333 1 O dyz 13 -0.179735 1 O pz
# 11 -0.172247 1 O px 25 -0.163637 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.406920D+00
# MO Center= -3.0D-01, 2.4D-01, 2.7D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 1.011030 1 O dxy 28 0.996387 1 O dyz
# 29 -0.354094 1 O dzz 68 -0.343323 3 H pz
# 66 -0.329019 3 H px 54 0.325503 2 O dxy
# 57 0.289814 2 O dyz 58 -0.274298 2 O dzz
# 42 0.271427 2 O pz 24 0.259366 1 O dxx
#
# Vector 35 Occ=0.000000D+00 E= 1.474041D+00
# MO Center= 3.7D-03, 4.1D-02, -7.3D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.422177 3 H s 39 -1.207714 2 O s
# 67 -0.984419 3 H py 40 -0.897099 2 O px
# 42 0.901372 2 O pz 27 -0.635910 1 O dyy
# 10 -0.585955 1 O s 56 0.546232 2 O dyy
# 41 -0.452408 2 O py 29 0.399036 1 O dzz
#
# Vector 36 Occ=0.000000D+00 E= 1.537424D+00
# MO Center= -8.6D-02, 3.3D-01, 5.2D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 -1.815392 3 H s 39 1.700341 2 O s
# 26 -1.060793 1 O dxz 28 -0.711033 1 O dyz
# 66 0.709516 3 H px 68 -0.704610 3 H pz
# 41 0.605392 2 O py 25 0.523082 1 O dxy
# 10 -0.486834 1 O s 43 0.467062 2 O s
#
# Vector 37 Occ=0.000000D+00 E= 1.751400D+00
# MO Center= 3.2D-01, -1.5D-01, -2.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.127442 2 O dxy 57 1.070747 2 O dyz
# 58 -0.603768 2 O dzz 68 -0.566133 3 H pz
# 66 -0.542547 3 H px 53 0.500079 2 O dxx
# 25 -0.435710 1 O dxy 28 -0.413441 1 O dyz
# 42 0.344773 2 O pz 40 0.330409 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.930492D+00
# MO Center= 5.9D-02, -4.3D-02, -5.2D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.712174 2 O s 55 -1.136680 2 O dxz
# 35 -0.807993 2 O s 40 -0.652254 2 O px
# 54 -0.654252 2 O dxy 60 0.646344 3 H s
# 61 -0.630856 3 H s 25 -0.597416 1 O dxy
# 42 0.588005 2 O pz 28 0.567393 1 O dyz
#
# Vector 39 Occ=0.000000D+00 E= 2.123981D+00
# MO Center= -6.9D-02, -4.6D-03, 6.7D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.816613 1 O dxx 53 0.778750 2 O dxx
# 29 -0.757086 1 O dzz 57 -0.742909 2 O dyz
# 28 -0.716309 1 O dyz 58 -0.716429 2 O dzz
# 54 -0.573944 2 O dxy 25 -0.541228 1 O dxy
# 42 -0.528890 2 O pz 13 0.506473 1 O pz
#
# Vector 40 Occ=0.000000D+00 E= 2.128469D+00
# MO Center= 2.5D-01, -2.0D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.220535 2 O s 60 -5.558992 3 H s
# 41 3.398039 2 O py 43 -2.083023 2 O s
# 61 1.493456 3 H s 42 -1.383268 2 O pz
# 68 -1.367157 3 H pz 66 1.318843 3 H px
# 10 -1.283861 1 O s 40 1.116982 2 O px
#
# Vector 41 Occ=0.000000D+00 E= 2.219472D+00
# MO Center= 2.0D-01, -9.5D-02, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.266886 2 O s 60 -5.170226 3 H s
# 41 1.939648 2 O py 43 -1.794909 2 O s
# 67 1.724973 3 H py 55 -1.577062 2 O dxz
# 57 -1.297418 2 O dyz 54 1.270990 2 O dxy
# 42 -1.173429 2 O pz 68 -1.101902 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.452800D+00
# MO Center= -2.1D-02, 1.7D-01, 4.6D-03, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.390327 2 O s 10 -5.572262 1 O s
# 14 3.849685 1 O s 43 -3.846144 2 O s
# 11 -2.043897 1 O px 13 1.821128 1 O pz
# 40 -1.713967 2 O px 26 1.692552 1 O dxz
# 55 -1.629832 2 O dxz 41 1.611621 2 O py
#
# Vector 43 Occ=0.000000D+00 E= 2.627658D+00
# MO Center= 5.0D-01, -5.2D-02, -4.8D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.692661 1 O s 54 1.481589 2 O dxy
# 40 1.466274 2 O px 57 -1.405025 2 O dyz
# 42 -1.325235 2 O pz 11 1.097713 1 O px
# 59 -1.085158 3 H s 14 -1.032287 1 O s
# 60 1.020486 3 H s 61 -0.994490 3 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.893689D+00
# MO Center= -3.8D-01, 2.5D-01, 3.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.208355 1 O s 14 -2.989196 1 O s
# 39 2.153815 2 O s 24 -2.121101 1 O dxx
# 29 -2.126472 1 O dzz 27 -2.100189 1 O dyy
# 43 0.982610 2 O s 60 -0.835083 3 H s
# 56 -0.748745 2 O dyy 58 -0.733375 2 O dzz
#
# Vector 45 Occ=0.000000D+00 E= 3.049005D+00
# MO Center= 2.9D-01, -2.5D-01, -2.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.876391 2 O s 43 -5.908140 2 O s
# 10 -4.456128 1 O s 14 4.396132 1 O s
# 56 -2.218374 2 O dyy 58 -2.214674 2 O dzz
# 53 -2.196491 2 O dxx 61 1.379983 3 H s
# 27 1.124139 1 O dyy 35 -1.100776 2 O s
#
# Vector 46 Occ=0.000000D+00 E= 3.671407D+00
# MO Center= 8.2D-01, 3.0D-01, -8.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890183 3 H pz 63 0.853096 3 H px
# 68 -0.492698 3 H pz 66 -0.472171 3 H px
# 54 -0.158127 2 O dxy 46 0.142719 2 O pz
# 57 -0.141883 2 O dyz 44 0.136773 2 O px
# 58 0.127594 2 O dzz 38 0.120988 2 O pz
#
# Vector 47 Occ=0.000000D+00 E= 3.833816D+00
# MO Center= 7.7D-01, 2.8D-01, -7.6D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.991246 3 H py 63 -0.601297 3 H px
# 67 -0.586316 3 H py 43 0.493187 2 O s
# 65 0.484992 3 H pz 39 -0.475001 2 O s
# 14 -0.384426 1 O s 55 -0.369664 2 O dxz
# 66 0.350806 3 H px 12 0.333519 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.050786D+00
# MO Center= 7.0D-01, 1.1D-01, -6.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.367929 3 H s 39 -1.114158 2 O s
# 14 -0.983215 1 O s 60 -0.799061 3 H s
# 57 -0.778895 2 O dyz 64 0.765230 3 H py
# 54 0.719296 2 O dxy 65 -0.719271 3 H pz
# 10 0.693797 1 O s 63 0.677031 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.694168D+00
# MO Center= -3.6D-02, -3.3D-02, 3.8D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.732119 1 O px 37 0.716619 2 O py
# 41 -0.688089 2 O py 36 -0.661443 2 O px
# 9 -0.656036 1 O pz 33 -0.602026 2 O py
# 3 -0.585512 1 O px 38 0.567914 2 O pz
# 5 0.524284 1 O pz 32 0.509544 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.762654D+00
# MO Center= -8.7D-02, 1.3D-02, 8.2D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.806784 1 O pz 7 0.773172 1 O px
# 38 0.734714 2 O pz 36 0.704104 2 O px
# 5 -0.671588 1 O pz 3 -0.643608 1 O px
# 34 -0.611825 2 O pz 32 -0.586335 2 O px
# 13 -0.419426 1 O pz 11 -0.401952 1 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.903926D+00
# MO Center= -4.7D-01, 3.0D-01, 4.2D-01, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.361985 1 O py 4 -1.122137 1 O py
# 12 -0.808153 1 O py 9 -0.544776 1 O pz
# 5 0.446409 1 O pz 7 0.437625 1 O px
# 3 -0.358022 1 O px 16 0.346610 1 O py
# 13 0.299145 1 O pz 39 -0.294416 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.931550D+00
# MO Center= -1.5D-02, -4.2D-02, 1.8D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.823749 2 O pz 36 0.789430 2 O px
# 9 -0.760715 1 O pz 7 -0.729022 1 O px
# 34 -0.673273 2 O pz 32 -0.645223 2 O px
# 5 0.622741 1 O pz 3 0.596796 1 O px
# 42 -0.557842 2 O pz 40 -0.534601 2 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.648617D+00
# MO Center= 3.8D-01, -1.2D-01, -3.5D-01, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.665572 3 H s 37 1.654452 2 O py
# 33 -1.063565 2 O py 55 -0.862059 2 O dxz
# 56 0.691995 2 O dyy 57 -0.668369 2 O dyz
# 54 0.565401 2 O dxy 38 -0.558935 2 O pz
# 64 0.508437 3 H py 67 0.484027 3 H py
#
# Vector 54 Occ=0.000000D+00 E= 6.193889D+00
# MO Center= 3.2D-02, -3.9D-02, -2.8D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.202360 2 O px 38 -1.134654 2 O pz
# 54 1.067265 2 O dxy 57 -1.033888 2 O dyz
# 7 0.907129 1 O px 26 -0.809621 1 O dxz
# 9 -0.802495 1 O pz 32 -0.729864 2 O px
# 60 -0.729908 3 H s 8 -0.726058 1 O py
#
# Vector 55 Occ=0.000000D+00 E= 6.596576D+00
# MO Center= -3.4D-01, 2.1D-01, 3.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 1.053570 1 O dxy 22 1.003331 1 O dyz
# 23 -0.550021 1 O dzz 48 0.514301 2 O dxy
# 51 0.506930 2 O dyz 25 -0.479097 1 O dxy
# 28 -0.457127 1 O dyz 18 0.452994 1 O dxx
# 29 0.245585 1 O dzz 54 -0.233586 2 O dxy
#
# Vector 56 Occ=0.000000D+00 E= 6.650609D+00
# MO Center= -4.8D-01, 3.1D-01, 4.3D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.224393 1 O dxz 21 -0.778353 1 O dyy
# 26 -0.624744 1 O dxz 22 0.620339 1 O dyz
# 23 0.397110 1 O dzz 18 0.388110 1 O dxx
# 27 0.356102 1 O dyy 60 -0.323725 3 H s
# 19 -0.303271 1 O dxy 43 0.292650 2 O s
#
# Vector 57 Occ=0.000000D+00 E= 6.711533D+00
# MO Center= 1.5D-02, -6.9D-02, -8.3D-03, r^2= 7.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.873708 2 O dyz 48 0.750825 2 O dxy
# 22 -0.720629 1 O dyz 19 -0.613404 1 O dxy
# 47 -0.506052 2 O dxx 18 0.449122 1 O dxx
# 52 0.429257 2 O dzz 57 -0.424475 2 O dyz
# 23 -0.386053 1 O dzz 54 -0.370335 2 O dxy
#
# Vector 58 Occ=0.000000D+00 E= 6.777682D+00
# MO Center= 2.7D-01, -2.7D-01, -2.3D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.857025 2 O dzz 47 0.801019 2 O dxx
# 48 0.659968 2 O dxy 58 0.542273 2 O dzz
# 51 0.529469 2 O dyz 53 -0.510139 2 O dxx
# 22 -0.497987 1 O dyz 19 -0.486051 1 O dxy
# 54 -0.383518 2 O dxy 28 0.352087 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.800838D+00
# MO Center= -1.6D-01, 6.4D-02, 1.4D-01, r^2= 7.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.846307 2 O dyz 48 0.768096 2 O dxy
# 18 -0.755398 1 O dxx 23 0.719739 1 O dzz
# 57 -0.608600 2 O dyz 54 -0.538553 2 O dxy
# 24 0.530126 1 O dxx 29 -0.503294 1 O dzz
# 22 0.453613 1 O dyz 28 -0.337800 1 O dyz
#
# Vector 60 Occ=0.000000D+00 E= 6.828689D+00
# MO Center= -2.8D-01, 1.7D-01, 2.6D-01, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.951717 1 O dxz 21 0.688101 1 O dyy
# 19 -0.649882 1 O dxy 26 -0.537466 1 O dxz
# 50 -0.526143 2 O dyy 22 0.518653 1 O dyz
# 27 -0.408989 1 O dyy 23 -0.357491 1 O dzz
# 18 -0.342916 1 O dxx 25 0.326351 1 O dxy
#
# Vector 61 Occ=0.000000D+00 E= 6.928441D+00
# MO Center= 3.2D-02, -7.2D-02, -2.4D-02, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.956677 1 O s 39 -1.821552 2 O s
# 14 -1.147472 1 O s 43 1.079237 2 O s
# 49 -1.006925 2 O dxz 55 1.003287 2 O dxz
# 25 -0.946005 1 O dxy 19 0.907160 1 O dxy
# 28 0.814784 1 O dyz 22 -0.785304 1 O dyz
#
# Vector 62 Occ=0.000000D+00 E= 6.959439D+00
# MO Center= 2.3D-01, -2.4D-01, -2.0D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.208435 2 O s 10 -2.329239 1 O s
# 43 -1.404968 2 O s 14 1.314643 1 O s
# 41 1.274201 2 O py 49 1.011282 2 O dxz
# 55 -0.955098 2 O dxz 60 -0.890511 3 H s
# 54 -0.861406 2 O dxy 26 0.841155 1 O dxz
#
# Vector 63 Occ=0.000000D+00 E= 7.093187D+00
# MO Center= 5.9D-02, -9.2D-02, -4.8D-02, r^2= 8.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.421991 2 O dxz 60 -1.109912 3 H s
# 39 0.999800 2 O s 55 -0.838955 2 O dxz
# 19 0.742459 1 O dxy 20 0.722685 1 O dxz
# 22 -0.676096 1 O dyz 26 -0.648791 1 O dxz
# 10 0.635840 1 O s 51 0.557034 2 O dyz
#
# Vector 64 Occ=0.000000D+00 E= 7.402456D+00
# MO Center= 1.4D-01, -1.7D-01, -1.2D-01, r^2= 7.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.345771 2 O s 60 -1.855914 3 H s
# 51 1.222099 2 O dyz 48 -1.177761 2 O dxy
# 57 -1.127586 2 O dyz 54 1.067617 2 O dxy
# 41 0.968849 2 O py 20 -0.812465 1 O dxz
# 43 -0.813743 2 O s 42 -0.697108 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.717584D+01
# MO Center= -1.6D-01, 6.6D-02, 1.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.373750 1 O s 35 4.980597 2 O s
# 10 3.486674 1 O s 39 2.684807 2 O s
# 18 -2.572750 1 O dxx 21 -2.574284 1 O dyy
# 23 -2.570902 1 O dzz 47 -1.999536 2 O dxx
# 50 -2.008281 2 O dyy 52 -1.998312 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.750865D+01
# MO Center= 5.1D-02, -1.0D-01, -4.0D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.203768 2 O s 6 -4.813024 1 O s
# 39 4.670487 2 O s 10 -3.828994 1 O s
# 43 -3.121810 2 O s 14 2.691750 1 O s
# 47 -2.620670 2 O dxx 50 -2.619910 2 O dyy
# 52 -2.620081 2 O dzz 56 -2.053613 2 O dyy
#
# Vector 67 Occ=0.000000D+00 E= 6.500519D+01
# MO Center= -2.1D-01, 1.1D-01, 1.9D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.404681 1 O s 2 -3.440273 1 O s
# 10 3.400034 1 O s 35 3.040586 2 O s
# 31 -2.349487 2 O s 1 2.209871 1 O s
# 39 2.196095 2 O s 18 -1.777621 1 O dxx
# 21 -1.782706 1 O dyy 23 -1.778614 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.644361D+01
# MO Center= 1.0D-01, -1.5D-01, -8.7D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.715902 2 O s 35 4.436378 2 O s
# 31 -3.550131 2 O s 10 -3.531745 1 O s
# 43 -3.361811 2 O s 6 -2.997848 1 O s
# 14 2.814528 1 O s 2 2.426083 1 O s
# 30 2.233101 2 O s 47 -1.911534 2 O dxx
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.925816D+01
# MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552737 2 O s 31 0.463818 2 O s
# 39 0.027239 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.920673D+01
# MO Center= -4.8D-01, 3.1D-01, 4.4D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552839 1 O s 2 0.464169 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.185213D+00
# MO Center= 1.0D-01, -3.9D-02, -9.5D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.455355 2 O s 6 0.316671 1 O s
# 39 0.225118 2 O s 10 0.148943 1 O s
# 31 -0.149226 2 O s 2 -0.105101 1 O s
# 30 -0.096921 2 O s 37 0.083871 2 O py
# 1 -0.068504 1 O s 59 0.067304 3 H s
#
# Vector 4 Occ=1.000000D+00 E=-8.461907D-01
# MO Center= 6.1D-02, 4.9D-02, -6.3D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.459602 1 O s 10 0.330308 1 O s
# 35 -0.328817 2 O s 39 -0.246532 2 O s
# 2 -0.148881 1 O s 36 -0.119355 2 O px
# 38 0.116038 2 O pz 59 -0.108227 3 H s
# 31 0.105901 2 O s 60 -0.097785 3 H s
#
# Vector 5 Occ=1.000000D+00 E=-5.636712D-01
# MO Center= 7.4D-02, 1.7D-02, -7.2D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.228609 1 O s 6 0.194762 1 O s
# 60 0.192044 3 H s 39 -0.190156 2 O s
# 38 -0.186035 2 O pz 8 0.183985 1 O py
# 36 0.177133 2 O px 37 0.176857 2 O py
# 35 -0.170707 2 O s 59 0.131500 3 H s
#
# Vector 6 Occ=1.000000D+00 E=-4.804011D-01
# MO Center= -1.0D-02, -1.6D-01, 2.5D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.301833 2 O py 41 0.225218 2 O py
# 33 0.205561 2 O py 7 0.195976 1 O px
# 10 -0.187793 1 O s 9 -0.186798 1 O pz
# 39 -0.171384 2 O s 6 -0.140663 1 O s
# 11 0.136783 1 O px 3 0.132767 1 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.296992D-01
# MO Center= 1.5D-01, -1.5D-01, -1.3D-01, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.266984 2 O pz 36 0.255861 2 O px
# 42 0.229821 2 O pz 40 0.220246 2 O px
# 34 0.181309 2 O pz 32 0.173755 2 O px
# 9 0.150448 1 O pz 7 0.144180 1 O px
# 13 0.126361 1 O pz 11 0.121097 1 O px
#
# Vector 8 Occ=1.000000D+00 E=-2.939185D-01
# MO Center= -3.0D-01, 2.0D-01, 2.7D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.381339 1 O py 12 0.352474 1 O py
# 4 0.264164 1 O py 37 -0.171796 2 O py
# 39 0.148278 2 O s 60 -0.146309 3 H s
# 9 -0.144588 1 O pz 13 -0.142730 1 O pz
# 41 -0.142402 2 O py 33 -0.120153 2 O py
#
# Vector 9 Occ=0.000000D+00 E=-1.370374D-01
# MO Center= -2.4D-01, 1.4D-01, 2.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 0.288814 1 O pz 11 0.276781 1 O px
# 9 0.274896 1 O pz 7 0.263443 1 O px
# 42 -0.194358 2 O pz 38 -0.190553 2 O pz
# 5 0.189218 1 O pz 40 -0.186261 2 O px
# 36 -0.182614 2 O px 3 0.181335 1 O px
#
# Vector 10 Occ=0.000000D+00 E=-2.397260D-02
# MO Center= 1.1D+00, 5.9D-01, -1.2D+00, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.091312 3 H s 43 -0.772333 2 O s
# 61 0.646763 3 H s 35 -0.188748 2 O s
# 39 -0.177929 2 O s 45 -0.160773 2 O py
# 41 -0.118315 2 O py 60 0.111951 3 H s
# 14 -0.106019 1 O s 37 -0.102812 2 O py
#
# Vector 11 Occ=0.000000D+00 E= 5.765000D-02
# MO Center= -2.5D-01, 3.9D-01, 2.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -2.749541 2 O s 14 2.588191 1 O s
# 44 1.068548 2 O px 46 -0.951354 2 O pz
# 15 0.914935 1 O px 17 -0.804026 1 O pz
# 16 -0.790688 1 O py 45 -0.789449 2 O py
# 10 0.552934 1 O s 62 -0.553175 3 H s
#
# Vector 12 Occ=0.000000D+00 E= 1.069413D-01
# MO Center= 8.4D-01, -1.8D-01, -7.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.711582 3 H s 43 -1.318511 2 O s
# 62 -1.126565 3 H s 44 -0.500833 2 O px
# 46 0.493847 2 O pz 41 -0.399127 2 O py
# 39 -0.329398 2 O s 16 0.303407 1 O py
# 60 0.232197 3 H s 42 0.206197 2 O pz
#
# Vector 13 Occ=0.000000D+00 E= 1.375695D-01
# MO Center= 2.5D-01, -2.2D-01, -2.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.729308 2 O pz 44 0.698923 2 O px
# 42 -0.290140 2 O pz 40 -0.278052 2 O px
# 17 0.235915 1 O pz 15 0.226087 1 O px
# 13 -0.190351 1 O pz 11 -0.182421 1 O px
# 38 -0.079189 2 O pz 36 -0.075890 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.414786D-01
# MO Center= 2.3D-01, -3.4D-01, -1.9D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.668113 1 O s 61 1.575186 3 H s
# 62 -1.320160 3 H s 39 -1.134967 2 O s
# 10 -1.009145 1 O s 45 -0.975188 2 O py
# 46 0.221527 2 O pz 43 -0.149519 2 O s
# 11 0.142247 1 O px 13 -0.141900 1 O pz
#
# Vector 15 Occ=0.000000D+00 E= 1.727071D-01
# MO Center= 5.6D-02, 3.9D-01, -8.9D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.342170 2 O s 14 -1.617071 1 O s
# 61 -1.513204 3 H s 45 1.145651 2 O py
# 16 0.877605 1 O py 39 -0.747007 2 O s
# 44 -0.704899 2 O px 46 0.570063 2 O pz
# 12 -0.502738 1 O py 40 0.473319 2 O px
#
# Vector 16 Occ=0.000000D+00 E= 1.891060D-01
# MO Center= -5.3D-01, 4.0D-02, 5.1D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.624945 2 O s 15 -1.327678 1 O px
# 17 1.237630 1 O pz 14 -0.913549 1 O s
# 45 0.877975 2 O py 46 -0.840844 2 O pz
# 44 0.793059 2 O px 61 -0.753262 3 H s
# 62 -0.608447 3 H s 39 -0.473943 2 O s
#
# Vector 17 Occ=0.000000D+00 E= 2.034997D-01
# MO Center= -7.6D-02, -1.3D-01, 8.5D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.872432 1 O s 45 -1.462585 2 O py
# 43 -1.239106 2 O s 17 -1.031622 1 O pz
# 15 0.987782 1 O px 16 0.923240 1 O py
# 44 0.906372 2 O px 62 -0.783215 3 H s
# 46 -0.733967 2 O pz 10 -0.565202 1 O s
#
# Vector 18 Occ=0.000000D+00 E= 2.140736D-01
# MO Center= -3.4D-01, 2.1D-01, 3.1D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.309812 1 O pz 15 1.255242 1 O px
# 46 -1.098078 2 O pz 44 -1.052328 2 O px
# 13 -0.341725 1 O pz 11 -0.327489 1 O px
# 42 0.228463 2 O pz 40 0.218944 2 O px
# 16 0.120580 1 O py 45 -0.101085 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.203599D-01
# MO Center= 3.3D-01, -1.0D-01, -3.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.456243 2 O s 61 -5.280637 3 H s
# 45 3.402606 2 O py 14 -1.566970 1 O s
# 39 -1.338889 2 O s 46 -1.264519 2 O pz
# 44 0.992634 2 O px 16 -0.864424 1 O py
# 10 -0.800452 1 O s 62 -0.573510 3 H s
#
# Vector 20 Occ=0.000000D+00 E= 3.163211D-01
# MO Center= -2.1D-01, -2.3D-02, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.302051 2 O s 14 17.634650 1 O s
# 15 4.133661 1 O px 44 3.969322 2 O px
# 17 -3.665548 1 O pz 45 -3.502754 2 O py
# 46 -3.481489 2 O pz 16 -3.214185 1 O py
# 10 -2.441453 1 O s 39 2.150832 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 4.785302D-01
# MO Center= 9.6D-01, 4.1D-01, -9.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 4.996438 3 H s 14 -1.777099 1 O s
# 60 -1.766876 3 H s 46 1.176803 2 O pz
# 44 -1.152886 2 O px 62 -0.934560 3 H s
# 45 -0.781548 2 O py 16 0.570140 1 O py
# 39 -0.567673 2 O s 15 -0.432998 1 O px
#
# Vector 22 Occ=0.000000D+00 E= 6.466756D-01
# MO Center= 7.7D-01, 2.1D-01, -7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.860719 3 H pz 66 0.824860 3 H px
# 42 -0.284687 2 O pz 40 -0.272826 2 O px
# 46 -0.255550 2 O pz 44 -0.244903 2 O px
# 25 0.085054 1 O dxy 17 0.082905 1 O pz
# 28 0.083070 1 O dyz 13 0.079080 1 O pz
#
# Vector 23 Occ=0.000000D+00 E= 6.806272D-01
# MO Center= 6.3D-01, 2.8D-01, -6.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.723584 1 O s 43 1.338290 2 O s
# 39 -1.196322 2 O s 14 -1.150708 1 O s
# 41 -0.960970 2 O py 66 -0.789713 3 H px
# 68 0.697932 3 H pz 60 0.692335 3 H s
# 67 0.639594 3 H py 61 -0.622422 3 H s
#
# Vector 24 Occ=0.000000D+00 E= 8.399205D-01
# MO Center= -5.0D-02, -5.7D-01, 1.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.165937 1 O s 14 -2.690008 1 O s
# 60 2.584358 3 H s 43 2.024652 2 O s
# 41 -1.970766 2 O py 42 1.488155 2 O pz
# 39 -1.442191 2 O s 40 -1.363535 2 O px
# 6 -1.192445 1 O s 67 -1.150984 3 H py
#
# Vector 25 Occ=0.000000D+00 E= 8.866006D-01
# MO Center= -2.9D-01, 2.2D-01, 2.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.347796 2 O s 43 -2.650135 2 O s
# 41 2.575370 2 O py 60 -2.585389 3 H s
# 10 2.022358 1 O s 45 -1.351571 2 O py
# 61 1.301629 3 H s 35 -1.264390 2 O s
# 6 -1.194778 1 O s 11 -1.105056 1 O px
#
# Vector 26 Occ=0.000000D+00 E= 9.065094D-01
# MO Center= 6.1D-01, -4.4D-01, -5.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.366282 2 O s 39 4.320807 2 O s
# 35 -1.598000 2 O s 40 1.568576 2 O px
# 42 -1.468860 2 O pz 14 1.278365 1 O s
# 10 1.245875 1 O s 61 1.231750 3 H s
# 60 -1.101175 3 H s 11 0.846313 1 O px
#
# Vector 27 Occ=0.000000D+00 E= 9.720539D-01
# MO Center= 1.9D-01, -2.6D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 1.054418 2 O pz 40 1.010489 2 O px
# 38 -0.528612 2 O pz 36 -0.506589 2 O px
# 46 -0.499572 2 O pz 44 -0.478759 2 O px
# 13 0.398751 1 O pz 11 0.382138 1 O px
# 9 -0.311403 1 O pz 7 -0.298429 1 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.022403D+00
# MO Center= -1.7D-01, 2.9D-02, 1.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.216437 3 H s 41 1.169611 2 O py
# 45 -1.084172 2 O py 43 -1.071203 2 O s
# 11 0.805412 1 O px 13 -0.712515 1 O pz
# 39 0.685565 2 O s 12 -0.644609 1 O py
# 60 -0.596007 3 H s 16 0.550248 1 O py
#
# Vector 29 Occ=0.000000D+00 E= 1.036386D+00
# MO Center= -3.7D-01, 5.9D-01, 3.0D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.641381 1 O s 43 -3.322522 2 O s
# 10 -2.678635 1 O s 39 2.630525 2 O s
# 12 -1.145912 1 O py 13 1.055446 1 O pz
# 45 -1.055106 2 O py 15 1.046178 1 O px
# 17 -1.028552 1 O pz 11 -0.991252 1 O px
#
# Vector 30 Occ=0.000000D+00 E= 1.061099D+00
# MO Center= -3.1D-01, 1.7D-01, 2.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.204545 1 O pz 11 1.154361 1 O px
# 42 -0.844599 2 O pz 40 -0.809411 2 O px
# 17 -0.779970 1 O pz 15 -0.747475 1 O px
# 46 0.604703 2 O pz 44 0.579510 2 O px
# 9 -0.532021 1 O pz 7 -0.509856 1 O px
#
# Vector 31 Occ=0.000000D+00 E= 1.085981D+00
# MO Center= -2.1D-01, -2.9D-01, 2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.808986 2 O s 14 10.237094 1 O s
# 39 8.060237 2 O s 10 -8.010973 1 O s
# 44 2.248245 2 O px 15 2.206107 1 O px
# 6 2.050916 1 O s 35 -2.041966 2 O s
# 16 -1.975505 1 O py 46 -1.978205 2 O pz
#
# Vector 32 Occ=0.000000D+00 E= 1.240389D+00
# MO Center= 6.1D-01, 2.7D-01, -6.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.215441 3 H s 67 -1.427877 3 H py
# 10 -1.223159 1 O s 43 -1.134898 2 O s
# 68 1.026986 3 H pz 60 1.010071 3 H s
# 66 -0.934469 3 H px 39 -0.905537 2 O s
# 45 -0.660621 2 O py 37 -0.559625 2 O py
#
# Vector 33 Occ=0.000000D+00 E= 1.274663D+00
# MO Center= -5.2D-02, -2.8D-02, 5.2D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.558491 2 O dyz 24 0.484521 1 O dxx
# 29 -0.464461 1 O dzz 54 0.459229 2 O dxy
# 53 -0.435416 2 O dxx 58 0.387283 2 O dzz
# 28 -0.260665 1 O dyz 13 -0.191113 1 O pz
# 11 -0.183151 1 O px 25 -0.162284 1 O dxy
#
# Vector 34 Occ=0.000000D+00 E= 1.438020D+00
# MO Center= -2.8D-01, 2.3D-01, 2.5D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 0.997477 1 O dxy 28 0.982868 1 O dyz
# 54 0.362810 2 O dxy 68 -0.356205 3 H pz
# 29 -0.350187 1 O dzz 66 -0.341365 3 H px
# 57 0.325211 2 O dyz 58 -0.294452 2 O dzz
# 42 0.276963 2 O pz 40 0.265424 2 O px
#
# Vector 35 Occ=0.000000D+00 E= 1.480626D+00
# MO Center= 5.0D-02, 2.9D-02, -5.0D-02, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.390829 3 H s 39 -1.029675 2 O s
# 67 -0.925100 3 H py 40 -0.912646 2 O px
# 42 0.909857 2 O pz 27 -0.588752 1 O dyy
# 10 -0.565491 1 O s 56 0.558405 2 O dyy
# 25 0.411314 1 O dxy 54 -0.390237 2 O dxy
#
# Vector 36 Occ=0.000000D+00 E= 1.568675D+00
# MO Center= -1.7D-01, 3.4D-01, 1.3D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.894665 2 O s 61 -1.696907 3 H s
# 26 -1.024832 1 O dxz 28 -0.719844 1 O dyz
# 41 0.668377 2 O py 68 -0.656149 3 H pz
# 66 0.651669 3 H px 10 -0.614659 1 O s
# 14 0.547164 1 O s 27 0.511921 1 O dyy
#
# Vector 37 Occ=0.000000D+00 E= 1.770230D+00
# MO Center= 2.9D-01, -1.4D-01, -2.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.115541 2 O dxy 57 1.059510 2 O dyz
# 58 -0.597056 2 O dzz 68 -0.553211 3 H pz
# 66 -0.530163 3 H px 53 0.494458 2 O dxx
# 25 -0.468292 1 O dxy 28 -0.445123 1 O dyz
# 42 0.337269 2 O pz 40 0.323218 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.943516D+00
# MO Center= 7.2D-02, -4.4D-02, -6.5D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.473417 2 O s 55 -1.104483 2 O dxz
# 60 0.917885 3 H s 35 -0.785690 2 O s
# 61 -0.726859 3 H s 40 -0.713420 2 O px
# 54 -0.690338 2 O dxy 42 0.658421 2 O pz
# 25 -0.575327 1 O dxy 57 0.570287 2 O dyz
#
# Vector 39 Occ=0.000000D+00 E= 2.136271D+00
# MO Center= 2.4D-01, -1.9D-01, -2.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.076042 2 O s 60 -5.405471 3 H s
# 41 3.339829 2 O py 43 -2.003084 2 O s
# 61 1.449371 3 H s 42 -1.348035 2 O pz
# 68 -1.336379 3 H pz 66 1.291368 3 H px
# 10 -1.198232 1 O s 40 1.085810 2 O px
#
# Vector 40 Occ=0.000000D+00 E= 2.155744D+00
# MO Center= -8.1D-02, 4.0D-03, 7.7D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.824981 1 O dxx 53 0.773424 2 O dxx
# 29 -0.764815 1 O dzz 57 -0.737703 2 O dyz
# 28 -0.723959 1 O dyz 58 -0.711542 2 O dzz
# 54 -0.569897 2 O dxy 25 -0.547073 1 O dxy
# 42 -0.525768 2 O pz 13 0.502976 1 O pz
#
# Vector 41 Occ=0.000000D+00 E= 2.224384D+00
# MO Center= 2.0D-01, -1.0D-01, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.376831 2 O s 60 -5.281558 3 H s
# 41 2.005033 2 O py 43 -1.806896 2 O s
# 67 1.744483 3 H py 55 -1.598637 2 O dxz
# 57 -1.312023 2 O dyz 54 1.275681 2 O dxy
# 42 -1.205268 2 O pz 68 -1.131129 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.467033D+00
# MO Center= -2.8D-02, 1.8D-01, 1.1D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.379480 2 O s 10 -5.521444 1 O s
# 14 3.808691 1 O s 43 -3.826417 2 O s
# 11 -2.030080 1 O px 13 1.809153 1 O pz
# 26 1.711814 1 O dxz 40 -1.675012 2 O px
# 41 1.624312 2 O py 55 -1.632078 2 O dxz
#
# Vector 43 Occ=0.000000D+00 E= 2.631325D+00
# MO Center= 5.0D-01, -5.1D-02, -4.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.697321 1 O s 54 1.493575 2 O dxy
# 40 1.481047 2 O px 57 -1.413821 2 O dyz
# 42 -1.336864 2 O pz 11 1.116058 1 O px
# 59 -1.085884 3 H s 14 -1.059484 1 O s
# 60 1.040739 3 H s 61 -1.003826 3 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.918298D+00
# MO Center= -3.4D-01, 2.2D-01, 3.0D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.971401 1 O s 14 -2.751736 1 O s
# 39 2.521173 2 O s 24 -2.057010 1 O dxx
# 29 -2.063982 1 O dzz 27 -2.037599 1 O dyy
# 56 -0.865112 2 O dyy 60 -0.853942 3 H s
# 58 -0.847997 2 O dzz 53 -0.815490 2 O dxx
#
# Vector 45 Occ=0.000000D+00 E= 3.061035D+00
# MO Center= 2.5D-01, -2.3D-01, -2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.762171 2 O s 43 -5.937259 2 O s
# 10 -4.736616 1 O s 14 4.524082 1 O s
# 56 -2.181664 2 O dyy 58 -2.179811 2 O dzz
# 53 -2.163736 2 O dxx 61 1.344626 3 H s
# 27 1.222714 1 O dyy 24 1.175317 1 O dxx
#
# Vector 46 Occ=0.000000D+00 E= 3.672140D+00
# MO Center= 8.2D-01, 3.0D-01, -8.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890672 3 H pz 63 0.853565 3 H px
# 68 -0.492902 3 H pz 66 -0.472367 3 H px
# 54 -0.158937 2 O dxy 57 -0.142545 2 O dyz
# 46 0.141571 2 O pz 44 0.135673 2 O px
# 58 0.128586 2 O dzz 38 0.116028 2 O pz
#
# Vector 47 Occ=0.000000D+00 E= 3.832111D+00
# MO Center= 7.7D-01, 2.8D-01, -7.6D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.990400 3 H py 63 -0.602099 3 H px
# 67 -0.585948 3 H py 43 0.490814 2 O s
# 65 0.485839 3 H pz 39 -0.474574 2 O s
# 14 -0.379197 1 O s 55 -0.369142 2 O dxz
# 66 0.351237 3 H px 12 0.333099 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.052471D+00
# MO Center= 7.0D-01, 1.1D-01, -6.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.367985 3 H s 39 -1.118926 2 O s
# 14 -0.989014 1 O s 60 -0.794200 3 H s
# 57 -0.779981 2 O dyz 64 0.767482 3 H py
# 54 0.721027 2 O dxy 65 -0.719356 3 H pz
# 10 0.705836 1 O s 63 0.676903 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.703446D+00
# MO Center= -3.4D-02, -3.4D-02, 3.6D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.727080 1 O px 37 0.720856 2 O py
# 41 -0.683174 2 O py 36 -0.664231 2 O px
# 9 -0.651585 1 O pz 33 -0.604849 2 O py
# 3 -0.583558 1 O px 38 0.570196 2 O pz
# 5 0.522580 1 O pz 32 0.511559 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.823103D+00
# MO Center= 4.9D-02, -9.0D-02, -3.9D-02, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.851644 2 O pz 36 0.816163 2 O px
# 34 -0.710492 2 O pz 32 -0.680892 2 O px
# 9 0.673985 1 O pz 7 0.645906 1 O px
# 5 -0.568661 1 O pz 3 -0.544970 1 O px
# 42 -0.467102 2 O pz 40 -0.447641 2 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.920763D+00
# MO Center= -4.7D-01, 3.0D-01, 4.2D-01, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.360755 1 O py 4 -1.122710 1 O py
# 12 -0.806209 1 O py 9 -0.543815 1 O pz
# 5 0.446161 1 O pz 7 0.436740 1 O px
# 3 -0.357708 1 O px 16 0.345581 1 O py
# 13 0.298290 1 O pz 39 -0.291559 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.997526D+00
# MO Center= -1.5D-01, 6.0D-02, 1.4D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.871472 1 O pz 7 0.835165 1 O px
# 5 -0.721744 1 O pz 38 -0.697930 2 O pz
# 3 -0.691675 1 O px 36 -0.668853 2 O px
# 34 0.570953 2 O pz 13 -0.560033 1 O pz
# 32 0.547166 2 O px 11 -0.536701 1 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.657122D+00
# MO Center= 3.8D-01, -1.2D-01, -3.5D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.663817 3 H s 37 1.652348 2 O py
# 33 -1.062023 2 O py 55 -0.860040 2 O dxz
# 56 0.690475 2 O dyy 57 -0.671326 2 O dyz
# 54 0.568716 2 O dxy 38 -0.564516 2 O pz
# 64 0.509730 3 H py 67 0.483192 3 H py
#
# Vector 54 Occ=0.000000D+00 E= 6.207679D+00
# MO Center= 2.9D-02, -3.6D-02, -2.4D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.198688 2 O px 38 -1.130680 2 O pz
# 54 1.065750 2 O dxy 57 -1.030597 2 O dyz
# 7 0.911740 1 O px 26 -0.812963 1 O dxz
# 9 -0.806627 1 O pz 8 -0.729176 1 O py
# 32 -0.727217 2 O px 60 -0.714691 3 H s
#
# Vector 55 Occ=0.000000D+00 E= 6.664432D+00
# MO Center= -2.6D-01, 1.4D-01, 2.4D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 0.980971 1 O dxy 22 0.930516 1 O dyz
# 48 0.653019 2 O dxy 51 0.647799 2 O dyz
# 23 -0.531155 1 O dzz 18 0.440991 1 O dxx
# 25 -0.438355 1 O dxy 28 -0.417671 1 O dyz
# 54 -0.313960 2 O dxy 57 -0.309423 2 O dyz
#
# Vector 56 Occ=0.000000D+00 E= 6.735880D+00
# MO Center= -4.7D-01, 3.1D-01, 4.3D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.031319 1 O dxz 21 -0.834994 1 O dyy
# 22 0.689579 1 O dyz 39 0.550727 2 O s
# 26 -0.447810 1 O dxz 18 0.422098 1 O dxx
# 23 0.416095 1 O dzz 27 0.395767 1 O dyy
# 19 -0.378154 1 O dxy 28 -0.376740 1 O dyz
#
# Vector 57 Occ=0.000000D+00 E= 6.758717D+00
# MO Center= 1.8D-01, -1.9D-01, -1.5D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.917671 2 O dyz 48 0.766090 2 O dxy
# 47 -0.653188 2 O dxx 22 -0.612849 1 O dyz
# 52 0.573569 2 O dzz 19 -0.545064 1 O dxy
# 57 -0.480476 2 O dyz 54 -0.403177 2 O dxy
# 53 0.330829 2 O dxx 58 -0.289046 2 O dzz
#
# Vector 58 Occ=0.000000D+00 E= 6.818231D+00
# MO Center= 2.0D-01, -2.1D-01, -1.7D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.767914 2 O dzz 48 0.752476 2 O dxy
# 47 0.702109 2 O dxx 51 0.644118 2 O dyz
# 22 -0.611188 1 O dyz 19 -0.607739 1 O dxy
# 58 0.486812 2 O dzz 53 -0.448350 2 O dxx
# 54 -0.443464 2 O dxy 28 0.386479 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.842802D+00
# MO Center= -2.9D-01, 1.8D-01, 2.6D-01, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.026080 1 O dxz 19 -0.698309 1 O dxy
# 21 0.618103 1 O dyy 22 0.590990 1 O dyz
# 26 -0.567579 1 O dxz 50 -0.517579 2 O dyy
# 27 -0.377421 1 O dyy 25 0.351782 1 O dxy
# 23 -0.325633 1 O dzz 18 -0.308567 1 O dxx
#
# Vector 60 Occ=0.000000D+00 E= 6.868704D+00
# MO Center= -3.3D-01, 1.9D-01, 3.0D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 18 0.842727 1 O dxx 23 -0.793839 1 O dzz
# 22 -0.604132 1 O dyz 51 -0.583452 2 O dyz
# 24 -0.557343 1 O dxx 29 0.524273 1 O dzz
# 48 -0.523801 2 O dxy 57 0.470636 2 O dyz
# 19 -0.427973 1 O dxy 28 0.407492 1 O dyz
#
# Vector 61 Occ=0.000000D+00 E= 6.941144D+00
# MO Center= 7.0D-02, -1.0D-01, -5.8D-02, r^2= 8.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.519465 1 O s 39 -1.248837 2 O s
# 14 -0.910569 1 O s 49 -0.886695 2 O dxz
# 55 0.865138 2 O dxz 25 -0.840089 1 O dxy
# 43 0.834253 2 O s 19 0.809072 1 O dxy
# 56 0.775750 2 O dyy 50 -0.758649 2 O dyy
#
# Vector 62 Occ=0.000000D+00 E= 6.986291D+00
# MO Center= 2.0D-01, -2.2D-01, -1.7D-01, r^2= 7.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.302981 2 O s 10 -2.651006 1 O s
# 43 -1.565566 2 O s 14 1.500344 1 O s
# 41 1.219340 2 O py 49 1.053394 2 O dxz
# 55 -1.033322 2 O dxz 54 -0.961736 2 O dxy
# 26 0.948947 1 O dxz 11 -0.930840 1 O px
#
# Vector 63 Occ=0.000000D+00 E= 7.120097D+00
# MO Center= 7.8D-02, -1.0D-01, -6.5D-02, r^2= 8.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.467485 2 O dxz 39 1.264470 2 O s
# 60 -1.228736 3 H s 55 -0.881930 2 O dxz
# 20 0.754360 1 O dxz 19 0.712511 1 O dxy
# 22 -0.629108 1 O dyz 26 -0.624863 1 O dxz
# 51 0.543365 2 O dyz 42 -0.528079 2 O pz
#
# Vector 64 Occ=0.000000D+00 E= 7.415838D+00
# MO Center= 1.2D-01, -1.5D-01, -9.9D-02, r^2= 8.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.415210 2 O s 60 -1.841154 3 H s
# 51 1.197125 2 O dyz 48 -1.148990 2 O dxy
# 57 -1.099918 2 O dyz 54 1.036225 2 O dxy
# 41 0.985129 2 O py 20 -0.880999 1 O dxz
# 43 -0.874420 2 O s 42 -0.664006 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.720196D+01
# MO Center= -1.3D-01, 4.5D-02, 1.2D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.218745 1 O s 35 5.173560 2 O s
# 10 3.363670 1 O s 39 2.830639 2 O s
# 18 -2.507323 1 O dxx 21 -2.508216 1 O dyy
# 23 -2.505514 1 O dzz 47 -2.081169 2 O dxx
# 50 -2.089735 2 O dyy 52 -2.079953 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.753154D+01
# MO Center= 2.4D-02, -8.3D-02, -1.6D-02, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.043676 2 O s 6 -5.011111 1 O s
# 39 4.582705 2 O s 10 -3.936039 1 O s
# 43 -3.110367 2 O s 14 2.721858 1 O s
# 47 -2.556419 2 O dxx 50 -2.555156 2 O dyy
# 52 -2.555890 2 O dzz 18 2.122425 1 O dxx
#
# Vector 67 Occ=0.000000D+00 E= 6.501764D+01
# MO Center= -2.1D-01, 1.1D-01, 1.9D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.395594 1 O s 2 -3.432892 1 O s
# 10 3.389055 1 O s 35 3.054125 2 O s
# 31 -2.360334 2 O s 1 2.205141 1 O s
# 39 2.210456 2 O s 18 -1.773581 1 O dxx
# 21 -1.778715 1 O dyy 23 -1.774578 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.645318D+01
# MO Center= 1.0D-01, -1.4D-01, -8.5D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.709103 2 O s 35 4.427148 2 O s
# 10 -3.542112 1 O s 31 -3.542964 2 O s
# 43 -3.361421 2 O s 6 -3.011512 1 O s
# 14 2.818039 1 O s 2 2.436661 1 O s
# 30 2.228454 2 O s 47 -1.907851 2 O dxx
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 7 6 9 8 10
# overlap 1.000 1.000 0.999 0.997 0.997 0.982 0.998 0.978 1.000 0.999
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.996 0.999 0.997 0.998 0.988 0.995 0.995 0.994 0.997 1.000
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 30 28 29
# overlap 1.000 1.000 1.000 0.999 0.998 1.000 0.980 0.979 0.999 1.000
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 40 39
# overlap 1.000 0.999 1.000 0.999 0.990 0.989 0.999 0.999 1.000 0.999
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 50
# overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.988
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 51 52 53 54 55 56 57 58 60 59
# overlap 1.000 0.988 1.000 1.000 0.993 0.991 0.969 0.986 0.974 0.996
#
#
# alpha 61 62 63 64 65 66 67 68
# beta 61 62 63 64 65 66 67 68
# overlap 0.982 0.982 0.995 0.999 1.000 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.04821550 y = -0.01272360 z = 0.04737806
#
# moments of inertia (a.u.)
# ------------------
# 32.474065198586 15.176539661693 21.686716803975
# 15.176539661693 43.641158031505 -13.354815792278
# 21.686716803975 -13.354815792278 37.007696607806
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -8.000000 17.000000
#
# 1 1 0 0 0.591854 0.530293 0.064026 -0.002466
# 1 0 1 0 0.305688 -0.025616 0.225012 0.106292
# 1 0 0 1 -0.595337 -0.505842 -0.082073 -0.007422
#
# 2 2 0 0 -7.662110 -11.231888 -9.785063 13.354841
# 2 1 1 0 0.709506 4.192047 3.592090 -7.074632
# 2 1 0 1 -0.664393 5.955614 5.527155 -12.147162
# 2 0 2 0 -8.760726 -8.044074 -7.383245 6.666592
# 2 0 1 1 -0.636356 -3.701688 -3.100832 6.166164
# 2 0 0 2 -7.591935 -9.981383 -8.683983 11.073431
#
#
# Saving state for dft with suffix hess
# /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-H1O2-89581.movecs
#
#
# initial hessian
#
# zero matrix
#
#
# atom: 1 xyz: 1(+) wall time: 51.1 date: Wed Sep 26 08:21:54 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 51.1
# Time prior to 1st pass: 51.1
#
#
# Total DFT energy = -150.965583697801
# One electron energy = -271.073364313952
# Coulomb energy = 105.359336460946
# Exchange-Corr. energy = -17.425346942510
# Nuclear repulsion energy = 32.173791097716
#
# Numeric. integr. density = 17.000000079061
#
# Total iterative time = 3.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.905440 0.591393 0.822857 0.001987 -0.001130 -0.001758
# 2 O 0.715181 -0.657827 -0.624826 0.000000 0.000000 0.000000
# 3 H 1.599603 0.637762 -1.591672 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 1(-) wall time: 57.2 date: Wed Sep 26 08:22:00 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 57.3
# Time prior to 1st pass: 57.3
#
#
# Total DFT energy = -150.965582210970
# One electron energy = -270.808795969554
# Coulomb energy = 105.232205775424
# Exchange-Corr. energy = -17.421775969911
# Nuclear repulsion energy = 32.032783953070
#
# Numeric. integr. density = 17.000000350213
#
# Total iterative time = 3.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.925440 0.591393 0.822857 -0.002121 0.001235 0.001854
# 2 O 0.715181 -0.657827 -0.624826 0.000000 0.000000 0.000000
# 3 H 1.599603 0.637762 -1.591672 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(+) wall time: 63.3 date: Wed Sep 26 08:22:06 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 63.4
# Time prior to 1st pass: 63.4
#
#
# Total DFT energy = -150.965587310576
# One electron energy = -270.846233137994
# Coulomb energy = 105.250055980442
# Exchange-Corr. energy = -17.422289012967
# Nuclear repulsion energy = 32.052878859942
#
# Numeric. integr. density = 17.000000324270
#
# Total iterative time = 3.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.601393 0.822857 -0.001261 0.001176 0.001105
# 2 O 0.715181 -0.657827 -0.624826 0.000000 0.000000 0.000000
# 3 H 1.599603 0.637762 -1.591672 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(-) wall time: 69.5 date: Wed Sep 26 08:22:12 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 69.5
# Time prior to 1st pass: 69.5
#
#
# Total DFT energy = -150.965588724891
# One electron energy = -271.035521816154
# Coulomb energy = 105.341302264337
# Exchange-Corr. energy = -17.424825505512
# Nuclear repulsion energy = 32.153456332438
#
# Numeric. integr. density = 17.000000100635
#
# Total iterative time = 3.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.581393 0.822857 0.001118 -0.001042 -0.000980
# 2 O 0.715181 -0.657827 -0.624826 0.000000 0.000000 0.000000
# 3 H 1.599603 0.637762 -1.591672 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(+) wall time: 75.6 date: Wed Sep 26 08:22:18 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 75.7
# Time prior to 1st pass: 75.7
#
#
# Total DFT energy = -150.965584184734
# One electron energy = -270.822978005709
# Coulomb energy = 105.239069788044
# Exchange-Corr. energy = -17.421971956351
# Nuclear repulsion energy = 32.040295989282
#
# Numeric. integr. density = 17.000000334811
#
# Total iterative time = 3.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.591393 0.832857 -0.001866 0.001092 0.001752
# 2 O 0.715181 -0.657827 -0.624826 0.000000 0.000000 0.000000
# 3 H 1.599603 0.637762 -1.591672 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(-) wall time: 81.7 date: Wed Sep 26 08:22:24 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 81.8
# Time prior to 1st pass: 81.8
#
#
# Total DFT energy = -150.965585503808
# One electron energy = -271.058999157448
# Coulomb energy = 105.352392434992
# Exchange-Corr. energy = -17.425147656694
# Nuclear repulsion energy = 32.166168875342
#
# Numeric. integr. density = 17.000000063745
#
# Total iterative time = 3.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.591393 0.812857 0.001744 -0.000979 -0.001625
# 2 O 0.715181 -0.657827 -0.624826 0.000000 0.000000 0.000000
# 3 H 1.599603 0.637762 -1.591672 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(+) wall time: 87.8 date: Wed Sep 26 08:22:31 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 87.9
# Time prior to 1st pass: 87.9
#
#
# Total DFT energy = -150.965579629920
# One electron energy = -270.833214700505
# Coulomb energy = 105.241398938736
# Exchange-Corr. energy = -17.422576880421
# Nuclear repulsion energy = 32.048813012271
#
# Numeric. integr. density = 17.000000450882
#
# Total iterative time = 5.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.591393 0.822857 -0.001829 0.001308 0.001594
# 2 O 0.725181 -0.657827 -0.624826 0.002782 0.000176 -0.002570
# 3 H 1.599603 0.637762 -1.591672 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(-) wall time: 96.1 date: Wed Sep 26 08:22:39 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 96.1
# Time prior to 1st pass: 96.1
#
#
# Total DFT energy = -150.965580300058
# One electron energy = -271.048805942423
# Coulomb energy = 105.350050962849
# Exchange-Corr. energy = -17.424537275167
# Nuclear repulsion energy = 32.157711954683
#
# Numeric. integr. density = 16.999999972884
#
# Total iterative time = 5.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.591393 0.822857 0.001689 -0.001196 -0.001490
# 2 O 0.705181 -0.657827 -0.624826 -0.002727 -0.000427 0.002538
# 3 H 1.599603 0.637762 -1.591672 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(+) wall time: 104.3 date: Wed Sep 26 08:22:47 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 104.4
# Time prior to 1st pass: 104.4
#
#
# Total DFT energy = -150.965573352948
# One electron energy = -271.067470837892
# Coulomb energy = 105.358627896463
# Exchange-Corr. energy = -17.426879501144
# Nuclear repulsion energy = 32.170149089625
#
# Numeric. integr. density = 17.000000218153
#
# Total iterative time = 5.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.591393 0.822857 0.000886 -0.001294 -0.000733
# 2 O 0.715181 -0.647827 -0.624826 0.000351 0.004218 -0.000715
# 3 H 1.599603 0.637762 -1.591672 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(-) wall time: 112.5 date: Wed Sep 26 08:22:55 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 112.6
# Time prior to 1st pass: 112.6
#
#
# Total DFT energy = -150.965570496037
# One electron energy = -270.814376433760
# Coulomb energy = 105.232776825928
# Exchange-Corr. energy = -17.420237607358
# Nuclear repulsion energy = 32.036266719152
#
# Numeric. integr. density = 17.000000185099
#
# Total iterative time = 5.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.591393 0.822857 -0.001024 0.001419 0.000856
# 2 O 0.715181 -0.667827 -0.624826 -0.000256 -0.004460 0.000640
# 3 H 1.599603 0.637762 -1.591672 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(+) wall time: 120.8 date: Wed Sep 26 08:23:03 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 120.8
# Time prior to 1st pass: 120.8
#
#
# Total DFT energy = -150.965580802837
# One electron energy = -271.032509157175
# Coulomb energy = 105.341872288228
# Exchange-Corr. energy = -17.424179265831
# Nuclear repulsion energy = 32.149235331941
#
# Numeric. integr. density = 16.999999955445
#
# Total iterative time = 5.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.591393 0.822857 0.001505 -0.001017 -0.001367
# 2 O 0.715181 -0.657827 -0.614826 -0.002519 -0.000803 0.002605
# 3 H 1.599603 0.637762 -1.591672 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(-) wall time: 129.0 date: Wed Sep 26 08:23:12 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 129.0
# Time prior to 1st pass: 129.0
#
#
# Total DFT energy = -150.965580409777
# One electron energy = -270.849339420061
# Coulomb energy = 105.249491346778
# Exchange-Corr. energy = -17.422931329276
# Nuclear repulsion energy = 32.057198992782
#
# Numeric. integr. density = 17.000000448801
#
# Total iterative time = 5.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.591393 0.822857 -0.001634 0.001137 0.001498
# 2 O 0.715181 -0.657827 -0.634826 0.002591 0.000551 -0.002643
# 3 H 1.599603 0.637762 -1.591672 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 1(+) wall time: 137.2 date: Wed Sep 26 08:23:20 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 137.3
# Time prior to 1st pass: 137.3
#
#
# Total DFT energy = -150.965586806414
# One electron energy = -270.912086970481
# Coulomb energy = 105.281536786825
# Exchange-Corr. energy = -17.422197251391
# Nuclear repulsion energy = 32.087160628633
#
# Numeric. integr. density = 17.000000108033
#
# Total iterative time = 5.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.591393 0.822857 -0.000370 0.000014 0.000369
# 2 O 0.715181 -0.657827 -0.624826 -0.000965 -0.001400 0.000953
# 3 H 1.609603 0.637762 -1.591672 0.001335 0.001385 -0.001322
#
# atom: 3 xyz: 1(-) wall time: 145.5 date: Wed Sep 26 08:23:28 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 145.5
# Time prior to 1st pass: 145.5
#
#
# Total DFT energy = -150.965587658434
# One electron energy = -270.969842610881
# Coulomb energy = 105.309895231871
# Exchange-Corr. energy = -17.424909110291
# Nuclear repulsion energy = 32.119268830866
#
# Numeric. integr. density = 17.000000313185
#
# Total iterative time = 5.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.591393 0.822857 0.000212 0.000123 -0.000233
# 2 O 0.715181 -0.657827 -0.624826 0.001035 0.001121 -0.001013
# 3 H 1.589603 0.637762 -1.591672 -0.001247 -0.001244 0.001246
#
# atom: 3 xyz: 2(+) wall time: 153.8 date: Wed Sep 26 08:23:36 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 153.8
# Time prior to 1st pass: 153.8
#
#
# Total DFT energy = -150.965579233939
# One electron energy = -270.911796248845
# Coulomb energy = 105.281463700259
# Exchange-Corr. energy = -17.421844869537
# Nuclear repulsion energy = 32.086598184183
#
# Numeric. integr. density = 17.000000077323
#
# Total iterative time = 5.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.591393 0.822857 0.000161 0.000322 -0.000182
# 2 O 0.715181 -0.657827 -0.624826 -0.001494 -0.003110 0.001707
# 3 H 1.599603 0.647762 -1.591672 0.001333 0.002788 -0.001525
#
# atom: 3 xyz: 2(-) wall time: 162.0 date: Wed Sep 26 08:23:45 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 162.1
# Time prior to 1st pass: 162.1
#
#
# Total DFT energy = -150.965580726707
# One electron energy = -270.970237287292
# Coulomb energy = 105.310024540498
# Exchange-Corr. energy = -17.425271062073
# Nuclear repulsion energy = 32.119903082160
#
# Numeric. integr. density = 17.000000354786
#
# Total iterative time = 5.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.591393 0.822857 -0.000321 -0.000186 0.000323
# 2 O 0.715181 -0.657827 -0.624826 0.001616 0.002853 -0.001803
# 3 H 1.599603 0.627762 -1.591672 -0.001294 -0.002666 0.001480
#
# atom: 3 xyz: 3(+) wall time: 170.2 date: Wed Sep 26 08:23:53 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 170.3
# Time prior to 1st pass: 170.3
#
#
# Total DFT energy = -150.965586942154
# One electron energy = -270.971342916831
# Coulomb energy = 105.310627007106
# Exchange-Corr. energy = -17.425011500144
# Nuclear repulsion energy = 32.120140467716
#
# Numeric. integr. density = 17.000000327058
#
# Total iterative time = 5.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.591393 0.822857 0.000196 0.000099 -0.000178
# 2 O 0.715181 -0.657827 -0.624826 0.001058 0.001338 -0.001221
# 3 H 1.599603 0.637762 -1.581672 -0.001253 -0.001437 0.001399
#
# atom: 3 xyz: 3(-) wall time: 178.5 date: Wed Sep 26 08:24:01 2018
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 178.6
# Time prior to 1st pass: 178.6
#
#
# Total DFT energy = -150.965585984687
# One electron energy = -270.910607901009
# Coulomb energy = 105.280814481526
# Exchange-Corr. energy = -17.422096486019
# Nuclear repulsion energy = 32.086303920815
#
# Numeric. integr. density = 17.000000094924
#
# Total iterative time = 5.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7540 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 O -0.915440 0.591393 0.822857 -0.000352 0.000038 0.000317
# 2 O 0.715181 -0.657827 -0.624826 -0.000962 -0.001609 0.001177
# 3 H 1.599603 0.637762 -1.601672 0.001314 0.001571 -0.001494
#
#
# finite difference hessian delta = 1.0000000000000000E-002
#
# 1 2 3 4 5 6 7 8
# 1 0.2054 -0.1186 -0.1805 -0.1759 0.0955 0.1569 -0.0291 0.0241
# 2 -0.1186 0.1109 0.1039 0.1252 -0.1356 -0.1077 -0.0054 0.0254
# 3 -0.1805 0.1039 0.1689 0.1542 -0.0794 -0.1432 0.0301 -0.0253
# 4 -0.1759 0.1252 0.1542 0.2754 0.0302 -0.2555 -0.1000 -0.1555
# 5 0.0955 -0.1356 -0.0794 0.0302 0.4339 -0.0677 -0.1260 -0.2981
# 6 0.1569 -0.1077 -0.1432 -0.2555 -0.0677 0.2624 0.0983 0.1755
# 7 -0.0291 -0.0054 0.0301 -0.1000 -0.1260 0.0983 0.1291 0.1314
# 8 0.0241 0.0254 -0.0253 -0.1555 -0.2981 0.1755 0.1314 0.2727
# 9 0.0274 0.0030 -0.0248 0.1010 0.1473 -0.1199 -0.1284 -0.1503
#
# 9
# 1 0.0274
# 2 0.0030
# 3 -0.0248
# 4 0.1010
# 5 0.1473
# 6 -0.1199
# 7 -0.1284
# 8 -0.1503
# 9 0.1447
#
#
# finite difference derivative dipole; delta = 1.0000000000000000E-002
#
#
#
# X vector of derivative dipole (au) [debye/angstrom]
# d_dipole_x/ = 0.0688 [ 0.3304]
# d_dipole_x/ = -0.1008 [ -0.4843]
# d_dipole_x/ = -0.2087 [ -1.0025]
# d_dipole_x/ = -0.3343 [ -1.6057]
# d_dipole_x/ = 0.0918 [ 0.4411]
# d_dipole_x/ = 0.0958 [ 0.4603]
# d_dipole_x/ = 0.2977 [ 1.4300]
# d_dipole_x/ = -0.0079 [ -0.0377]
# d_dipole_x/ = 0.0782 [ 0.3756]
#
# Y vector of derivative dipole (au) [debye/angstrom]
# d_dipole_y/ = -0.2101 [ -1.0090]
# d_dipole_y/ = -0.0873 [ -0.4195]
# d_dipole_y/ = 0.1967 [ 0.9449]
# d_dipole_y/ = 0.2032 [ 0.9760]
# d_dipole_y/ = -0.0988 [ -0.4746]
# d_dipole_y/ = -0.2067 [ -0.9929]
# d_dipole_y/ = -0.0191 [ -0.0916]
# d_dipole_y/ = 0.1988 [ 0.9548]
# d_dipole_y/ = 0.0348 [ 0.1672]
#
# Z vector of derivative dipole (au) [debye/angstrom]
# d_dipole_z/ = -0.1954 [ -0.9384]
# d_dipole_z/ = 0.0904 [ 0.4343]
# d_dipole_z/ = 0.0267 [ 0.1280]
# d_dipole_z/ = 0.0867 [ 0.4162]
# d_dipole_z/ = -0.0995 [ -0.4781]
# d_dipole_z/ = -0.2969 [ -1.4261]
# d_dipole_z/ = 0.0794 [ 0.3812]
# d_dipole_z/ = 0.0240 [ 0.1155]
# d_dipole_z/ = 0.3005 [ 1.4435]
#
#
# triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-H1O2-89581.hess
# derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-H1O2-89581.fd_ddipole
#
# Deleting state for dft with suffix hess
# /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-H1O2-89581.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
# --------------------------------------------------------------------------
# O 1 -9.1543971D-01 5.9139290D-01 8.2285717D-01 1.5994910D+01
# O 2 7.1518115D-01 -6.5782664D-01 -6.2482598D-01 1.5994910D+01
# H 3 1.5996029D+00 6.3776238D-01 -1.5916719D+00 1.0078250D+00
# --------------------------------------------------------------------------
#
#
#
#
# ----------------------------------------------------
# MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
# ----------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9
# ----- ----- ----- ----- -----
# 1 1.28410D+01
# 2 -7.41585D+00 6.93364D+00
# 3 -1.12871D+01 6.49480D+00 1.05572D+01
# 4 -1.09962D+01 7.82694D+00 9.64096D+00 1.72206D+01
# 5 5.97266D+00 -8.48079D+00 -4.96554D+00 1.89057D+00 2.71276D+01
# 6 9.81227D+00 -6.73434D+00 -8.95319D+00 -1.59717D+01 -4.23430D+00 1.64043D+01
# 7 -7.25543D+00 -1.35210D+00 7.49920D+00 -2.49017D+01 -3.13853D+01 2.44779D+01 1.28108D+02
# 8 6.00407D+00 6.33379D+00 -6.29527D+00 -3.87205D+01 -7.42568D+01 4.37116D+01 1.30378D+02 2.70592D+02
# 9 6.81985D+00 7.56023D-01 -6.16500D+00 2.51551D+01 3.66940D+01 -2.98636D+01 -1.27386D+02 -1.49127D+02 1.43531D+02
#
#
#
# -------------------------------------------------
# NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
# -------------------------------------------------
# (Frequencies expressed in cm-1)
#
# 1 2 3 4 5 6
#
# Frequency -55.06 -20.88 18.65 46.71 92.18 473.26
#
# 1 0.12483 -0.02610 0.00752 0.04995 -0.17150 0.00997
# 2 -0.03762 0.00808 0.05495 0.22246 -0.01574 0.00093
# 3 -0.11824 -0.01275 0.00825 -0.07095 -0.17809 0.01050
# 4 0.11431 -0.14512 0.09904 -0.04344 0.01818 -0.05073
# 5 -0.05058 0.04806 0.20807 -0.01893 0.00742 -0.00476
# 6 -0.11764 -0.18155 -0.02099 0.03251 0.01567 -0.05293
# 7 0.11932 -0.20087 0.03832 0.06641 0.06112 0.65620
# 8 -0.05856 0.07702 0.29852 -0.16374 0.01482 0.06303
# 9 -0.12373 -0.19374 0.04454 -0.06093 0.06484 0.68458
#
# 7 8 9
#
# Frequency 1164.92 1439.46 3615.87
#
# 1 -0.10859 -0.04900 -0.00063
# 2 0.09044 -0.01011 0.00169
# 3 0.09569 0.04787 0.00045
# 4 0.11311 0.01514 -0.02776
# 5 -0.09762 0.04818 -0.04550
# 6 -0.09935 -0.01889 0.03078
# 7 -0.06338 0.53882 0.45067
# 8 0.11134 -0.60604 0.69504
# 9 0.05070 -0.46085 -0.49587
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 -55.060 || 0.044 -0.057 -0.049
# 2 -20.880 || 0.192 -0.086 0.145
# 3 18.648 || -0.049 0.285 0.103
# 4 46.712 || 0.135 -0.449 -0.096
# 5 92.175 || 0.222 0.029 0.232
# 6 473.255 || 1.240 0.119 1.295
# 7 1164.921 || -0.522 0.538 0.451
# 8 1439.458 || -0.549 0.595 0.472
# 9 3615.868 || 0.469 0.504 -0.496
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 -55.060 || 0.000330 0.008 0.322 0.113
# 2 -20.880 || 0.002837 0.065 2.766 0.967
# 3 18.648 || 0.004081 0.094 3.978 1.391
# 4 46.712 || 0.009926 0.229 9.677 3.383
# 5 92.175 || 0.004498 0.104 4.385 1.533
# 6 473.255 || 0.139961 3.229 136.441 47.697
# 7 1164.921 || 0.033157 0.765 32.323 11.299
# 8 1439.458 || 0.038097 0.879 37.139 12.983
# 9 3615.868 || 0.031205 0.720 30.421 10.634
# ----------------------------------------------------------------------------
#
#
#
#
#
# Vibrational analysis via the FX method
# --- with translations and rotations projected out ---
# --- via the Eckart algorithm ---
# Projected Nuclear Hessian trans-rot subspace norm:1.2798D-32
# (should be close to zero!)
#
# --------------------------------------------------------
# MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
# --------------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9
# ----- ----- ----- ----- -----
# 1 1.27283D+01
# 2 -7.47072D+00 6.87332D+00
# 3 -1.15103D+01 6.52672D+00 1.04299D+01
# 4 -1.08769D+01 7.82875D+00 9.70306D+00 1.68549D+01
# 5 5.97833D+00 -8.46912D+00 -4.94959D+00 1.85779D+00 2.71187D+01
# 6 9.87341D+00 -6.72292D+00 -8.84315D+00 -1.63237D+01 -4.27691D+00 1.60374D+01
# 7 -7.37555D+00 -1.42631D+00 7.19957D+00 -2.38152D+01 -3.12176D+01 2.56969D+01 1.24258D+02
# 8 5.94541D+00 6.35735D+00 -6.28297D+00 -3.85893D+01 -7.42962D+01 4.38212D+01 1.30047D+02 2.70655D+02
# 9 6.52094D+00 7.81632D-01 -6.32121D+00 2.63755D+01 3.67566D+01 -2.86605D+01 -1.31053D+02 -1.49545D+02 1.39360D+02
#
# center of mass
# --------------
# x = -0.04821550 y = -0.01272360 z = 0.04737806
#
# moments of inertia (a.u.)
# ------------------
# 32.474065198586 15.176539661693 21.686716803975
# 15.176539661693 43.641158031505 -13.354815792278
# 21.686716803975 -13.354815792278 37.007696607806
#
# Rotational Constants
# --------------------
# A= 20.724078 cm-1 ( 29.816659 K)
# B= 1.121952 cm-1 ( 1.614203 K)
# C= 1.064332 cm-1 ( 1.531302 K)
#
#
# Temperature = 298.15K
# frequency scaling parameter = 1.0000
#
# Zero-Point correction to Energy = 8.885 kcal/mol ( 0.014160 au)
# Thermal correction to Energy = 10.678 kcal/mol ( 0.017017 au)
# Thermal correction to Enthalpy = 11.270 kcal/mol ( 0.017961 au)
#
# Total Entropy = 53.281 cal/mol-K
# - Translational = 36.397 cal/mol-K (mol. weight = 32.9976)
# - Rotational = 16.822 cal/mol-K (symmetry # = 1)
# - Vibrational = 0.063 cal/mol-K
#
# Cv (constant volume heat capacity) = 6.280 cal/mol-K
# - Translational = 2.979 cal/mol-K
# - Rotational = 2.979 cal/mol-K
# - Vibrational = 0.322 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 0.08609 -0.11579 0.15000 0.04860 0.01895 -0.04717
# 2 -0.07113 0.08542 0.19507 -0.04355 0.01161 0.04246
# 3 -0.07587 -0.20275 0.00225 -0.04233 -0.02567 0.04105
# 4 0.20729 -0.00017 0.00019 -0.05394 0.01156 0.05260
# 5 -0.00152 0.00407 0.00731 0.03576 -0.01400 0.21698
# 6 0.00059 -0.00232 -0.00446 -0.22627 -0.01189 0.00283
# 7 0.02107 -0.00186 0.02408 0.00680 0.70249 -0.01053
# 8 0.01930 -0.05785 -0.10619 0.10114 0.03575 0.32107
# 9 -0.14186 -0.08683 -0.13470 -0.08310 0.68680 0.08457
#
# 7 8 9
#
# P.Frequency 1165.39 1437.37 3615.68
#
# 1 -0.10913 -0.04845 -0.00060
# 2 0.09035 -0.01060 0.00168
# 3 0.09626 0.04741 0.00042
# 4 0.11295 0.01446 -0.02778
# 5 -0.09718 0.04879 -0.04549
# 6 -0.09930 -0.01835 0.03081
# 7 -0.06076 0.53947 0.45037
# 8 0.10837 -0.60610 0.69538
# 9 0.04825 -0.46120 -0.49562
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 -0.000 || -0.218 0.067 -0.230
# 2 -0.000 || -0.092 0.180 0.012
# 3 -0.000 || -0.058 -0.356 -0.250
# 4 0.000 || 0.053 0.166 0.108
# 5 0.000 || 1.257 0.066 1.276
# 6 0.000 || -0.060 0.336 0.137
# 7 1165.394 || -0.519 0.535 0.448
# 8 1437.367 || -0.553 0.598 0.474
# 9 3615.679 || 0.469 0.504 -0.496
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 -0.000 || 0.004543 0.105 4.429 1.548
# 2 -0.000 || 0.001773 0.041 1.728 0.604
# 3 -0.000 || 0.008358 0.193 8.147 2.848
# 4 0.000 || 0.001819 0.042 1.774 0.620
# 5 0.000 || 0.139258 3.213 135.756 47.458
# 6 0.000 || 0.005860 0.135 5.712 1.997
# 7 1165.394 || 0.032800 0.757 31.975 11.178
# 8 1437.367 || 0.038482 0.888 37.514 13.114
# 9 3615.679 || 0.031200 0.720 30.415 10.632
# ----------------------------------------------------------------------------
#
#
#
# vib:animation F
#
# Task times cpu: 137.4s wall: 138.1s
#
#
# NWChem Input Module
# -------------------
#
#
# unset: warning: scf:converged is not in the database
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=H1O2 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
#
# solvent parameters
# solvname_short: h2o
# solvname_long: water
# dielec: 78.4000
# dielecinf: 1.7769
#
# ---------------
# -cosmo- solvent
# ---------------
# Cosmo: York-Karplus, doi: 10.1021/jp992097l
# dielectric constant -eps- = 78.40
# screen = (eps-1)/(eps ) = 0.98724
# surface charge correction = lagrangian
# -lineq- algorithm = 0
# -bem- low level = 3
# -bem- from -octahedral-
# gaussian surface charge width = 0.98000
# degree of switching = 1.00000
# switching function tolerance = 0.00010
# atomic radii =
# --------------
# 1 8.000 1.576
# 2 8.000 1.576
# 3 1.000 1.172
#
# solvent accessible surface
# --------------------------
#
# ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
# 1 -0.91543971 0.59139290 0.82285717 1.576
# 2 0.71518115 -0.65782664 -0.62482598 1.576
# 3 1.59960287 0.63776238 -1.59167187 1.172
# number of segments per atom = 128
# number of points per atom = 128
# atom ( nspa, nppa )
# ----------------------
# 1 ( 93, 0 ) 0
# 2 ( 77, 0 ) 0
# 3 ( 67, 0 ) 0
# number of -cosmo- surface points = 237
# molecular surface = 46.668 angstrom**2
# molecular volume = 23.445 angstrom**3
# G(cav/disp) = 1.093 kcal/mol
# ...... end of -cosmo- initialization ......
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 3
# No. of electrons : 17
# Alpha electrons : 9
# Beta electrons : 8
# 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: 68
# number of shells: 28
# 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.
# --- ---------- --------- --------- ---------
# O 0.60 49 10.0 434
# H 0.35 45 9.0 434
# Grid pruning is: on
# Number of quadrature shells: 143
# 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=H1O2 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 186.8
# Time prior to 1st pass: 186.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255842
# Stack Space remaining (MW): 62.26 62258492
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO gas phase
# d= 0,ls=0.0,diis 1 -150.9655936083 -1.83D+02 4.13D-08 8.47D-12 187.9
# 2.68D-08 2.96D-12
# d= 0,ls=0.0,diis 2 -150.9655936083 5.43D-12 1.82D-08 1.67D-11 188.9
# 2.64D-08 2.15D-11
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62254858
# Stack Space remaining (MW): 62.26 62258492
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO solvation phase
# d= 0,ls=0.0,diis 1 -150.9760932777 -1.05D-02 1.09D-03 1.96D-03 190.3
# 1.17D-03 2.00D-03
# d= 0,ls=0.0,diis 2 -150.9781251612 -2.03D-03 2.97D-04 1.29D-03 191.7
# 3.02D-04 1.03D-03
# d= 0,ls=0.0,diis 3 -150.9782956602 -1.70D-04 1.18D-04 7.56D-04 193.1
# 1.78D-04 8.45D-04
# d= 0,ls=0.0,diis 4 -150.9785583868 -2.63D-04 5.88D-05 8.19D-05 194.5
# 5.30D-05 5.56D-05
# d= 0,ls=0.0,diis 5 -150.9785820859 -2.37D-05 2.10D-05 5.47D-06 195.9
# 2.50D-05 4.25D-06
# d= 0,ls=0.0,diis 6 -150.9785854701 -3.38D-06 1.23D-05 1.72D-06 197.3
# 1.23D-05 5.70D-07
# d= 0,ls=0.0,diis 7 -150.9785863678 -8.98D-07 6.77D-06 2.60D-07 198.7
# 5.36D-06 7.25D-08
#
#
# Total DFT energy = -150.978586367756
# One electron energy = -271.061559151597
# Coulomb energy = 105.349109678293
# Exchange-Corr. energy = -17.422710691906
# Nuclear repulsion energy = 32.103229186997
#
# COSMO energy = 0.053344610457
#
# Numeric. integr. density = 17.000000184649
#
# Total iterative time = 11.9s
#
#
# COSMO solvation results
# -----------------------
#
# gas phase energy = -150.965593608257
# sol phase energy = -150.978586367756
# (electrostatic) solvation energy = 0.012992759498 ( 8.15 kcal/mol)
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.926496D+01
# MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552540 2 O s 31 0.463627 2 O s
# 39 0.029182 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.923023D+01
# MO Center= -4.8D-01, 3.1D-01, 4.4D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552394 1 O s 2 0.463748 1 O s
# 10 0.027887 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.211426D+00
# MO Center= 5.7D-02, -2.5D-02, -5.2D-02, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.445534 2 O s 6 0.355069 1 O s
# 39 0.204403 2 O s 10 0.168130 1 O s
# 31 -0.144682 2 O s 2 -0.116189 1 O s
# 30 -0.093963 2 O s 37 0.078512 2 O py
# 1 -0.075556 1 O s 7 0.065402 1 O px
#
# Vector 4 Occ=1.000000D+00 E=-8.864987D-01
# MO Center= 3.2D-02, 4.8D-02, -3.5D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.469293 1 O s 35 -0.370734 2 O s
# 10 0.335006 1 O s 39 -0.271547 2 O s
# 2 -0.150728 1 O s 31 0.118890 2 O s
# 36 -0.100767 2 O px 38 0.098337 2 O pz
# 59 -0.097985 3 H s 1 -0.097141 1 O s
#
# Vector 5 Occ=1.000000D+00 E=-5.769841D-01
# MO Center= 6.6D-02, 2.8D-02, -6.6D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.207584 1 O s 38 -0.203167 2 O pz
# 8 0.196936 1 O py 36 0.196821 2 O px
# 6 0.172870 1 O s 60 0.165240 3 H s
# 37 0.156848 2 O py 34 -0.137266 2 O pz
# 4 0.134060 1 O py 39 -0.134535 2 O s
#
# Vector 6 Occ=1.000000D+00 E=-5.102092D-01
# MO Center= -1.6D-02, -3.2D-02, 1.9D-02, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.236132 2 O pz 36 0.226673 2 O px
# 9 0.220025 1 O pz 7 0.210289 1 O px
# 42 0.182000 2 O pz 40 0.174707 2 O px
# 13 0.166725 1 O pz 11 0.159356 1 O px
# 34 0.160008 2 O pz 32 0.153583 2 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.996335D-01
# MO Center= 1.4D-02, -1.9D-01, 2.8D-03, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.310907 2 O py 41 0.231694 2 O py
# 33 0.212388 2 O py 7 0.198231 1 O px
# 9 -0.190323 1 O pz 39 -0.177238 2 O s
# 10 -0.149034 1 O s 11 0.141159 1 O px
# 13 -0.136623 1 O pz 3 0.134241 1 O px
#
# Vector 8 Occ=1.000000D+00 E=-3.213453D-01
# MO Center= -7.8D-02, 1.3D-02, 7.3D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.265006 1 O pz 7 0.253836 1 O px
# 38 -0.246819 2 O pz 13 0.244374 1 O pz
# 36 -0.236569 2 O px 11 0.234009 1 O px
# 42 -0.229654 2 O pz 40 -0.220139 2 O px
# 5 0.182894 1 O pz 3 0.175178 1 O px
#
# Vector 9 Occ=1.000000D+00 E=-3.184060D-01
# MO Center= -2.9D-01, 1.8D-01, 2.6D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.380638 1 O py 12 0.353242 1 O py
# 4 0.263823 1 O py 37 -0.187229 2 O py
# 41 -0.156272 2 O py 39 0.146425 2 O s
# 9 -0.142196 1 O pz 13 -0.134840 1 O pz
# 33 -0.131246 2 O py 60 -0.130262 3 H s
#
# Vector 10 Occ=0.000000D+00 E=-1.335162D-03
# MO Center= 1.1D+00, 4.4D-01, -1.1D+00, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.209096 3 H s 43 -0.480664 2 O s
# 61 0.205606 3 H s 35 -0.202858 2 O s
# 39 -0.201549 2 O s 45 -0.147279 2 O py
# 60 0.111452 3 H s 11 0.088211 1 O px
# 37 -0.082824 2 O py 46 0.080656 2 O pz
#
# Vector 11 Occ=0.000000D+00 E= 4.033030D-02
# MO Center= -4.1D-01, 3.7D-01, 3.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.342949 2 O s 14 -2.001595 1 O s
# 15 -0.866021 1 O px 44 -0.845578 2 O px
# 17 0.768222 1 O pz 46 0.751417 2 O pz
# 16 0.671404 1 O py 45 0.639314 2 O py
# 10 -0.615301 1 O s 62 0.387954 3 H s
#
# Vector 12 Occ=0.000000D+00 E= 1.149289D-01
# MO Center= 1.3D-02, -6.1D-01, 4.8D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.070239 1 O s 61 -0.769557 3 H s
# 45 -0.572421 2 O py 43 0.517791 2 O s
# 10 -0.477936 1 O s 16 -0.421465 1 O py
# 41 0.369608 2 O py 39 -0.356158 2 O s
# 60 -0.224860 3 H s 44 0.218974 2 O px
#
# Vector 13 Occ=0.000000D+00 E= 1.287930D-01
# MO Center= -2.1D-02, -3.6D-02, 2.0D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.512386 2 O pz 44 0.493430 2 O px
# 17 0.465068 1 O pz 15 0.444913 1 O px
# 42 -0.226539 2 O pz 40 -0.217674 2 O px
# 13 -0.211869 1 O pz 11 -0.204205 1 O px
# 38 -0.069581 2 O pz 36 -0.066819 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 1.419598D-01
# MO Center= 9.0D-01, 1.9D-01, -8.8D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.971941 3 H s 62 -1.592141 3 H s
# 14 1.375276 1 O s 43 -1.256097 2 O s
# 39 -1.127650 2 O s 10 -0.791429 1 O s
# 45 -0.792289 2 O py 46 0.557276 2 O pz
# 44 -0.502744 2 O px 41 -0.239786 2 O py
#
# Vector 15 Occ=0.000000D+00 E= 1.592615D-01
# MO Center= -4.5D-01, 3.5D-01, 4.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.792474 2 O s 14 -2.010229 1 O s
# 61 -1.621948 3 H s 45 1.342934 2 O py
# 15 -1.026317 1 O px 16 0.941852 1 O py
# 17 0.896830 1 O pz 39 -0.587541 2 O s
# 12 -0.484095 1 O py 11 0.452010 1 O px
#
# Vector 16 Occ=0.000000D+00 E= 1.869504D-01
# MO Center= -2.2D-01, 1.9D-01, 2.0D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.320579 2 O s 17 1.211469 1 O pz
# 15 -1.199552 1 O px 45 1.073230 2 O py
# 14 -1.051005 1 O s 46 -0.760017 2 O pz
# 16 -0.690687 1 O py 44 0.691085 2 O px
# 10 0.486469 1 O s 41 -0.338302 2 O py
#
# Vector 17 Occ=0.000000D+00 E= 1.932372D-01
# MO Center= 2.6D-01, -2.3D-01, -2.3D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.833202 1 O s 45 -1.655365 2 O py
# 16 1.100166 1 O py 62 -1.011060 3 H s
# 43 -0.934082 2 O s 61 0.850932 3 H s
# 44 0.826997 2 O px 46 -0.652905 2 O pz
# 40 -0.289971 2 O px 17 -0.260124 1 O pz
#
# Vector 18 Occ=0.000000D+00 E= 1.963945D-01
# MO Center= -8.4D-02, 1.0D-02, 8.1D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.235828 1 O pz 46 -1.207399 2 O pz
# 15 1.181422 1 O px 44 -1.163126 2 O px
# 13 -0.249840 1 O pz 11 -0.238251 1 O px
# 42 0.238806 2 O pz 40 0.231414 2 O px
# 16 0.106802 1 O py 45 -0.101926 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.239543D-01
# MO Center= 4.9D-01, -8.2D-02, -4.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.619757 2 O s 61 -5.297519 3 H s
# 45 2.922139 2 O py 46 -1.532995 2 O pz
# 39 -1.348091 2 O s 44 1.319243 2 O px
# 10 -0.995901 1 O s 62 -0.810973 3 H s
# 16 -0.726826 1 O py 40 -0.273458 2 O px
#
# Vector 20 Occ=0.000000D+00 E= 3.073688D-01
# MO Center= -1.2D-01, -2.5D-02, 1.2D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.685529 2 O s 14 17.813331 1 O s
# 15 4.195129 1 O px 44 4.012173 2 O px
# 17 -3.732024 1 O pz 45 -3.732098 2 O py
# 46 -3.501350 2 O pz 16 -3.134928 1 O py
# 10 -2.318433 1 O s 39 2.235681 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 5.067476D-01
# MO Center= 9.7D-01, 4.3D-01, -9.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 5.020435 3 H s 60 -1.815108 3 H s
# 14 -1.429649 1 O s 46 1.106983 2 O pz
# 44 -1.074239 2 O px 62 -0.898588 3 H s
# 45 -0.841427 2 O py 43 -0.786802 2 O s
# 16 0.491801 1 O py 39 -0.424420 2 O s
#
# Vector 22 Occ=0.000000D+00 E= 6.787361D-01
# MO Center= 7.6D-01, 2.2D-01, -7.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.841155 3 H pz 66 0.813694 3 H px
# 42 -0.275813 2 O pz 40 -0.266172 2 O px
# 46 -0.226659 2 O pz 44 -0.221763 2 O px
# 25 0.098087 1 O dxy 28 0.097188 1 O dyz
# 54 0.085353 2 O dxy 57 0.080819 2 O dyz
#
# Vector 23 Occ=0.000000D+00 E= 7.099132D-01
# MO Center= 6.1D-01, 2.7D-01, -6.1D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.928845 1 O s 43 1.406062 2 O s
# 14 -1.292116 1 O s 39 -1.293934 2 O s
# 41 -1.077159 2 O py 60 0.803961 3 H s
# 66 -0.796101 3 H px 68 0.718657 3 H pz
# 15 -0.643807 1 O px 17 0.627329 1 O pz
#
# Vector 24 Occ=0.000000D+00 E= 8.277215D-01
# MO Center= -1.6D-01, -4.7D-01, 1.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.432246 1 O s 14 -2.868787 1 O s
# 60 2.153342 3 H s 43 1.800276 2 O s
# 41 -1.612784 2 O py 42 1.365960 2 O pz
# 6 -1.341693 1 O s 40 -1.270349 2 O px
# 67 -1.005661 3 H py 45 0.912227 2 O py
#
# Vector 25 Occ=0.000000D+00 E= 8.718808D-01
# MO Center= -3.8D-01, 1.3D-01, 3.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.931353 2 O s 41 2.666267 2 O py
# 60 -2.456471 3 H s 10 1.542058 1 O s
# 43 -1.314684 2 O s 11 -1.264257 1 O px
# 14 -1.253564 1 O s 13 1.146221 1 O pz
# 45 -1.133884 2 O py 6 -1.001765 1 O s
#
# Vector 26 Occ=0.000000D+00 E= 9.069157D-01
# MO Center= 6.9D-01, -4.0D-01, -6.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.733124 2 O s 43 -4.951165 2 O s
# 35 -1.817010 2 O s 60 -1.781670 3 H s
# 40 1.622551 2 O px 42 -1.585400 2 O pz
# 10 1.531406 1 O s 61 1.460167 3 H s
# 14 1.209941 1 O s 45 -1.021916 2 O py
#
# Vector 27 Occ=0.000000D+00 E= 9.347940D-01
# MO Center= -4.0D-02, -6.9D-02, 4.6D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 0.809359 2 O pz 40 0.778392 2 O px
# 13 0.698769 1 O pz 11 0.670110 1 O px
# 38 -0.433216 2 O pz 9 -0.414063 1 O pz
# 36 -0.415496 2 O px 7 -0.396790 1 O px
# 46 -0.336630 2 O pz 44 -0.323101 2 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.009503D+00
# MO Center= -9.4D-02, -1.4D-02, 9.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.127432 1 O pz 42 -1.090351 2 O pz
# 40 -1.004330 2 O px 11 0.974403 1 O px
# 17 -0.776066 1 O pz 46 0.723255 2 O pz
# 15 -0.688589 1 O px 44 0.684123 2 O px
# 9 -0.443110 1 O pz 38 0.414065 2 O pz
#
# Vector 29 Occ=0.000000D+00 E= 1.009717D+00
# MO Center= -1.2D-01, -2.8D-02, 1.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 41 1.320986 2 O py 61 1.172433 3 H s
# 45 -1.147661 2 O py 12 -0.973891 1 O py
# 43 -0.810062 2 O s 60 -0.782235 3 H s
# 16 0.775691 1 O py 11 0.700245 1 O px
# 39 0.680885 2 O s 8 0.411451 1 O py
#
# Vector 30 Occ=0.000000D+00 E= 1.021031D+00
# MO Center= -4.2D-01, 5.5D-01, 3.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.396317 1 O s 10 -2.004424 1 O s
# 43 -1.715678 2 O s 39 1.235968 2 O s
# 12 -1.117718 1 O py 13 1.067593 1 O pz
# 11 -1.007925 1 O px 15 0.879676 1 O px
# 17 -0.874092 1 O pz 6 0.608576 1 O s
#
# Vector 31 Occ=0.000000D+00 E= 1.067090D+00
# MO Center= -1.1D-01, -2.6D-01, 1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -11.277197 2 O s 14 10.621881 1 O s
# 39 8.533021 2 O s 10 -8.094591 1 O s
# 44 2.348402 2 O px 15 2.307418 1 O px
# 35 -2.123133 2 O s 45 -2.120210 2 O py
# 46 -2.055623 2 O pz 6 2.033846 1 O s
#
# Vector 32 Occ=0.000000D+00 E= 1.246110D+00
# MO Center= -5.2D-02, -2.7D-02, 5.3D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.545126 2 O dyz 24 0.500610 1 O dxx
# 29 -0.480625 1 O dzz 54 0.448826 2 O dxy
# 53 -0.421467 2 O dxx 58 0.375060 2 O dzz
# 28 -0.264013 1 O dyz 25 -0.162904 1 O dxy
# 13 -0.156477 1 O pz 11 -0.148945 1 O px
#
# Vector 33 Occ=0.000000D+00 E= 1.260835D+00
# MO Center= 5.6D-01, 2.9D-01, -5.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.039293 3 H s 67 -1.393553 3 H py
# 43 -1.195211 2 O s 10 -1.187548 1 O s
# 68 0.957052 3 H pz 60 0.924508 3 H s
# 66 -0.864459 3 H px 45 -0.624032 2 O py
# 35 -0.591132 2 O s 39 -0.540991 2 O s
#
# Vector 34 Occ=0.000000D+00 E= 1.402958D+00
# MO Center= -3.1D-01, 2.5D-01, 2.7D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 1.022374 1 O dxy 28 1.008406 1 O dyz
# 29 -0.356269 1 O dzz 68 -0.342131 3 H pz
# 66 -0.328153 3 H px 54 0.295097 2 O dxy
# 42 0.273083 2 O pz 40 0.262641 2 O px
# 24 0.259936 1 O dxx 57 0.260922 2 O dyz
#
# Vector 35 Occ=0.000000D+00 E= 1.475757D+00
# MO Center= -1.3D-02, 6.7D-02, 5.9D-03, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.482535 3 H s 39 1.395103 2 O s
# 67 1.060952 3 H py 42 -0.908983 2 O pz
# 40 0.899497 2 O px 27 0.672233 1 O dyy
# 10 0.525729 1 O s 56 -0.520798 2 O dyy
# 41 0.507705 2 O py 29 -0.411219 1 O dzz
#
# Vector 36 Occ=0.000000D+00 E= 1.543870D+00
# MO Center= -1.1D-03, 3.3D-01, -2.9D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.906670 3 H s 39 -1.609394 2 O s
# 26 1.028941 1 O dxz 66 -0.772921 3 H px
# 68 0.764986 3 H pz 28 0.718748 1 O dyz
# 41 -0.574325 2 O py 43 -0.564796 2 O s
# 25 -0.554062 1 O dxy 10 0.462993 1 O s
#
# Vector 37 Occ=0.000000D+00 E= 1.758735D+00
# MO Center= 3.4D-01, -1.5D-01, -3.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.133483 2 O dxy 57 1.076271 2 O dyz
# 58 -0.611241 2 O dzz 68 -0.585141 3 H pz
# 66 -0.560974 3 H px 53 0.506634 2 O dxx
# 25 -0.411375 1 O dxy 28 -0.389399 1 O dyz
# 42 0.364846 2 O pz 40 0.348714 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.929895D+00
# MO Center= 5.2D-02, -3.9D-02, -4.6D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.761965 2 O s 55 -1.132952 2 O dxz
# 35 -0.804949 2 O s 54 -0.638117 2 O dxy
# 61 -0.621122 3 H s 25 -0.607745 1 O dxy
# 40 -0.605834 2 O px 28 0.573041 1 O dyz
# 26 -0.552304 1 O dxz 42 0.539493 2 O pz
#
# Vector 39 Occ=0.000000D+00 E= 2.120048D+00
# MO Center= -6.5D-02, -7.4D-03, 6.3D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.815186 1 O dxx 53 0.781144 2 O dxx
# 29 -0.756147 1 O dzz 57 -0.744552 2 O dyz
# 58 -0.718715 2 O dzz 28 -0.712764 1 O dyz
# 54 -0.575775 2 O dxy 25 -0.538194 1 O dxy
# 42 -0.527271 2 O pz 13 0.507626 1 O pz
#
# Vector 40 Occ=0.000000D+00 E= 2.131418D+00
# MO Center= 2.4D-01, -1.9D-01, -2.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.016713 2 O s 60 -5.321744 3 H s
# 41 3.325471 2 O py 43 -2.024425 2 O s
# 61 1.447207 3 H s 68 -1.323332 3 H pz
# 10 -1.315848 1 O s 42 -1.315510 2 O pz
# 66 1.280633 3 H px 40 1.053353 2 O px
#
# Vector 41 Occ=0.000000D+00 E= 2.224532D+00
# MO Center= 2.1D-01, -1.2D-01, -1.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.597820 2 O s 60 -5.385309 3 H s
# 41 2.092653 2 O py 43 -1.916472 2 O s
# 67 1.786932 3 H py 55 -1.626591 2 O dxz
# 57 -1.349801 2 O dyz 54 1.307012 2 O dxy
# 42 -1.239080 2 O pz 68 -1.161257 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.454331D+00
# MO Center= -4.1D-02, 1.6D-01, 2.4D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.321961 2 O s 10 -5.674572 1 O s
# 14 3.888825 1 O s 43 -3.846059 2 O s
# 11 -2.095208 1 O px 13 1.866627 1 O pz
# 40 -1.830117 2 O px 26 1.734407 1 O dxz
# 55 -1.643309 2 O dxz 41 1.599005 2 O py
#
# Vector 43 Occ=0.000000D+00 E= 2.640408D+00
# MO Center= 5.4D-01, -3.7D-02, -5.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.349918 1 O s 54 1.407468 2 O dxy
# 40 1.337746 2 O px 57 -1.340650 2 O dyz
# 42 -1.208489 2 O pz 59 -1.130479 3 H s
# 60 1.133569 3 H s 61 -1.035807 3 H s
# 11 0.977793 1 O px 53 -0.939221 2 O dxx
#
# Vector 44 Occ=0.000000D+00 E= 2.886651D+00
# MO Center= -3.9D-01, 2.6D-01, 3.5D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.361719 1 O s 14 -3.139287 1 O s
# 24 -2.153565 1 O dxx 29 -2.159240 1 O dzz
# 27 -2.133978 1 O dyy 39 1.906798 2 O s
# 43 1.171264 2 O s 60 -0.838157 3 H s
# 6 -0.747520 1 O s 56 -0.673174 2 O dyy
#
# Vector 45 Occ=0.000000D+00 E= 3.050814D+00
# MO Center= 3.1D-01, -2.7D-01, -2.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.934963 2 O s 43 -5.874974 2 O s
# 14 4.307219 1 O s 10 -4.267016 1 O s
# 56 -2.229590 2 O dyy 58 -2.225763 2 O dzz
# 53 -2.205659 2 O dxx 61 1.404921 3 H s
# 60 -1.154649 3 H s 35 -1.104569 2 O s
#
# Vector 46 Occ=0.000000D+00 E= 3.702676D+00
# MO Center= 8.2D-01, 3.0D-01, -8.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.889544 3 H pz 63 0.853149 3 H px
# 68 -0.494628 3 H pz 66 -0.474320 3 H px
# 54 -0.155025 2 O dxy 46 0.142457 2 O pz
# 57 -0.139065 2 O dyz 44 0.136653 2 O px
# 38 0.125021 2 O pz 58 0.124925 2 O dzz
#
# Vector 47 Occ=0.000000D+00 E= 3.863200D+00
# MO Center= 7.7D-01, 2.8D-01, -7.6D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.992822 3 H py 63 -0.599363 3 H px
# 67 -0.590000 3 H py 43 0.495372 2 O s
# 65 0.484031 3 H pz 39 -0.473860 2 O s
# 14 -0.395931 1 O s 55 -0.363940 2 O dxz
# 66 0.351185 3 H px 12 0.330584 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.075512D+00
# MO Center= 7.0D-01, 1.2D-01, -6.9D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.373327 3 H s 39 -1.069096 2 O s
# 14 -0.951619 1 O s 60 -0.780958 3 H s
# 57 -0.764077 2 O dyz 64 0.759025 3 H py
# 65 -0.717889 3 H pz 54 0.705655 2 O dxy
# 63 0.676147 3 H px 10 0.664279 1 O s
#
# Vector 49 Occ=0.000000D+00 E= 4.692381D+00
# MO Center= -3.5D-02, -3.3D-02, 3.6D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.733245 1 O px 37 0.714763 2 O py
# 41 -0.691563 2 O py 9 -0.657051 1 O pz
# 36 -0.659132 2 O px 33 -0.601813 2 O py
# 3 -0.585897 1 O px 38 0.565795 2 O pz
# 5 0.524623 1 O pz 32 0.508231 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.760783D+00
# MO Center= -9.6D-02, 2.0D-02, 9.0D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.814319 1 O pz 7 0.780487 1 O px
# 38 0.725788 2 O pz 36 0.695446 2 O px
# 5 -0.678211 1 O pz 3 -0.650031 1 O px
# 34 -0.604400 2 O pz 32 -0.579140 2 O px
# 13 -0.423971 1 O pz 11 -0.406378 1 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.897868D+00
# MO Center= -4.7D-01, 3.0D-01, 4.2D-01, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.360958 1 O py 4 -1.122100 1 O py
# 12 -0.804413 1 O py 9 -0.545331 1 O pz
# 5 0.447149 1 O pz 7 0.438393 1 O px
# 3 -0.358868 1 O px 16 0.345305 1 O py
# 13 0.301145 1 O pz 39 -0.293188 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.929759D+00
# MO Center= -5.4D-03, -4.9D-02, 9.7D-03, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.831178 2 O pz 36 0.796572 2 O px
# 9 -0.751801 1 O pz 7 -0.720449 1 O px
# 34 -0.679430 2 O pz 32 -0.651139 2 O px
# 5 0.615782 1 O pz 3 0.590099 1 O px
# 42 -0.561383 2 O pz 40 -0.537988 2 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.656742D+00
# MO Center= 3.8D-01, -1.2D-01, -3.5D-01, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.678140 3 H s 37 1.655889 2 O py
# 33 -1.062854 2 O py 55 -0.869610 2 O dxz
# 56 0.698656 2 O dyy 57 -0.666250 2 O dyz
# 54 0.562450 2 O dxy 38 -0.550361 2 O pz
# 64 0.508696 3 H py 67 0.487170 3 H py
#
# Vector 54 Occ=0.000000D+00 E= 6.194481D+00
# MO Center= 3.7D-02, -4.0D-02, -3.2D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.206574 2 O px 38 -1.139717 2 O pz
# 54 1.073913 2 O dxy 57 -1.041548 2 O dyz
# 7 0.903076 1 O px 26 -0.809789 1 O dxz
# 9 -0.798892 1 O pz 60 -0.750494 3 H s
# 32 -0.731962 2 O px 8 -0.722936 1 O py
#
# Vector 55 Occ=0.000000D+00 E= 6.593726D+00
# MO Center= -3.5D-01, 2.1D-01, 3.1D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 1.061414 1 O dxy 22 1.011694 1 O dyz
# 23 -0.549778 1 O dzz 48 0.501185 2 O dxy
# 51 0.494038 2 O dyz 25 -0.483043 1 O dxy
# 28 -0.461314 1 O dyz 18 0.451973 1 O dxx
# 29 0.245474 1 O dzz 54 -0.226450 2 O dxy
#
# Vector 56 Occ=0.000000D+00 E= 6.646946D+00
# MO Center= -4.8D-01, 3.1D-01, 4.3D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.216264 1 O dxz 21 -0.782174 1 O dyy
# 22 0.621651 1 O dyz 26 -0.617064 1 O dxz
# 23 0.398638 1 O dzz 18 0.390074 1 O dxx
# 27 0.358190 1 O dyy 60 -0.322508 3 H s
# 19 -0.304405 1 O dxy 28 -0.288516 1 O dyz
#
# Vector 57 Occ=0.000000D+00 E= 6.709733D+00
# MO Center= 5.7D-03, -6.2D-02, 2.2D-04, r^2= 7.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.871088 2 O dyz 48 0.750208 2 O dxy
# 22 -0.722932 1 O dyz 19 -0.613418 1 O dxy
# 47 -0.495765 2 O dxx 18 0.460889 1 O dxx
# 57 -0.421251 2 O dyz 52 0.419148 2 O dzz
# 23 -0.397681 1 O dzz 54 -0.368587 2 O dxy
#
# Vector 58 Occ=0.000000D+00 E= 6.778008D+00
# MO Center= 2.7D-01, -2.7D-01, -2.4D-01, r^2= 5.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.867303 2 O dzz 47 0.813728 2 O dxx
# 48 0.635999 2 O dxy 58 0.550708 2 O dzz
# 53 -0.520243 2 O dxx 51 0.502291 2 O dyz
# 22 -0.495925 1 O dyz 19 -0.479827 1 O dxy
# 54 -0.367181 2 O dxy 28 0.354496 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.798810D+00
# MO Center= -1.4D-01, 5.4D-02, 1.3D-01, r^2= 7.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.872801 2 O dyz 48 0.797006 2 O dxy
# 18 -0.749356 1 O dxx 23 0.715504 1 O dzz
# 57 -0.622734 2 O dyz 54 -0.554538 2 O dxy
# 24 0.525543 1 O dxx 29 -0.499896 1 O dzz
# 22 0.433341 1 O dyz 28 -0.324664 1 O dyz
#
# Vector 60 Occ=0.000000D+00 E= 6.825499D+00
# MO Center= -3.0D-01, 1.9D-01, 2.7D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.957228 1 O dxz 21 0.694300 1 O dyy
# 19 -0.672823 1 O dxy 22 0.539282 1 O dyz
# 26 -0.540079 1 O dxz 50 -0.498798 2 O dyy
# 27 -0.414450 1 O dyy 23 -0.361355 1 O dzz
# 25 0.347593 1 O dxy 18 -0.344920 1 O dxx
#
# Vector 61 Occ=0.000000D+00 E= 6.927834D+00
# MO Center= 3.3D-02, -7.3D-02, -2.5D-02, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.021295 1 O s 39 -1.878740 2 O s
# 14 -1.183193 1 O s 43 1.119086 2 O s
# 49 -1.010347 2 O dxz 55 1.012518 2 O dxz
# 25 -0.951653 1 O dxy 19 0.904893 1 O dxy
# 28 0.821412 1 O dyz 22 -0.785522 1 O dyz
#
# Vector 62 Occ=0.000000D+00 E= 6.958043D+00
# MO Center= 2.4D-01, -2.5D-01, -2.0D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.174876 2 O s 10 -2.283460 1 O s
# 43 -1.380341 2 O s 14 1.287595 1 O s
# 41 1.272829 2 O py 49 0.985422 2 O dxz
# 55 -0.931599 2 O dxz 60 -0.901156 3 H s
# 54 -0.849575 2 O dxy 26 0.827578 1 O dxz
#
# Vector 63 Occ=0.000000D+00 E= 7.092676D+00
# MO Center= 6.4D-02, -9.4D-02, -5.2D-02, r^2= 8.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.436903 2 O dxz 60 -1.088063 3 H s
# 39 1.009271 2 O s 55 -0.852693 2 O dxz
# 19 0.732622 1 O dxy 20 0.727675 1 O dxz
# 22 -0.666815 1 O dyz 26 -0.645822 1 O dxz
# 10 0.608038 1 O s 51 0.541427 2 O dyz
#
# Vector 64 Occ=0.000000D+00 E= 7.403335D+00
# MO Center= 1.5D-01, -1.8D-01, -1.3D-01, r^2= 7.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.340679 2 O s 60 -1.862134 3 H s
# 51 1.229359 2 O dyz 48 -1.184709 2 O dxy
# 57 -1.133573 2 O dyz 54 1.073963 2 O dxy
# 41 0.967843 2 O py 20 -0.801992 1 O dxz
# 43 -0.804629 2 O s 42 -0.705183 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.717319D+01
# MO Center= -1.6D-01, 7.3D-02, 1.5D-01, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.421909 1 O s 35 4.917838 2 O s
# 10 3.525614 1 O s 39 2.638192 2 O s
# 18 -2.593259 1 O dxx 21 -2.594764 1 O dyy
# 23 -2.591414 1 O dzz 47 -1.973036 2 O dxx
# 50 -1.981836 2 O dyy 52 -1.971824 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.750756D+01
# MO Center= 6.0D-02, -1.1D-01, -4.7D-02, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.253537 2 O s 6 -4.748702 1 O s
# 39 4.697995 2 O s 10 -3.794048 1 O s
# 43 -3.125272 2 O s 14 2.682379 1 O s
# 47 -2.640628 2 O dxx 50 -2.640063 2 O dyy
# 52 -2.640032 2 O dzz 53 -2.065672 2 O dxx
#
# Vector 67 Occ=0.000000D+00 E= 6.500292D+01
# MO Center= -2.1D-01, 1.1D-01, 1.9D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.411159 1 O s 2 -3.445657 1 O s
# 10 3.407818 1 O s 35 3.030588 2 O s
# 31 -2.341500 2 O s 1 2.213299 1 O s
# 39 2.185641 2 O s 18 -1.780468 1 O dxx
# 21 -1.785547 1 O dyy 23 -1.781456 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.644352D+01
# MO Center= 1.1D-01, -1.5D-01, -8.8D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.720922 2 O s 35 4.443219 2 O s
# 31 -3.555411 2 O s 10 -3.523897 1 O s
# 43 -3.362074 2 O s 6 -2.987719 1 O s
# 14 2.811973 1 O s 2 2.418279 1 O s
# 30 2.236493 2 O s 47 -1.914244 2 O dxx
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.925514D+01
# MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552749 2 O s 31 0.463823 2 O s
# 39 0.027180 2 O s
#
# Vector 2 Occ=1.000000D+00 E=-1.921032D+01
# MO Center= -4.8D-01, 3.1D-01, 4.4D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.552831 1 O s 2 0.464145 1 O s
#
# Vector 3 Occ=1.000000D+00 E=-1.183349D+00
# MO Center= 8.4D-02, -3.8D-02, -7.7D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.450491 2 O s 6 0.325075 1 O s
# 39 0.221049 2 O s 10 0.157454 1 O s
# 31 -0.147482 2 O s 2 -0.108074 1 O s
# 30 -0.095800 2 O s 37 0.081453 2 O py
# 1 -0.070420 1 O s 7 0.066081 1 O px
#
# Vector 4 Occ=1.000000D+00 E=-8.446207D-01
# MO Center= 4.7D-02, 4.6D-02, -4.9D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.457693 1 O s 35 -0.344753 2 O s
# 10 0.337625 1 O s 39 -0.259281 2 O s
# 2 -0.148697 1 O s 36 -0.113125 2 O px
# 31 0.110877 2 O s 38 0.110050 2 O pz
# 59 -0.104439 3 H s 1 -0.095936 1 O s
#
# Vector 5 Occ=1.000000D+00 E=-5.619961D-01
# MO Center= 6.3D-02, 2.3D-02, -6.3D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.222677 1 O s 38 -0.192943 2 O pz
# 8 0.189763 1 O py 6 0.184317 1 O s
# 36 0.184688 2 O px 37 0.172337 2 O py
# 60 0.169560 3 H s 39 -0.155574 2 O s
# 35 -0.144892 2 O s 12 0.131674 1 O py
#
# Vector 6 Occ=1.000000D+00 E=-4.841502D-01
# MO Center= -8.4D-03, -1.7D-01, 2.4D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.303142 2 O py 41 0.229590 2 O py
# 33 0.206663 2 O py 7 0.196765 1 O px
# 9 -0.188401 1 O pz 10 -0.174551 1 O s
# 39 -0.175176 2 O s 11 0.141971 1 O px
# 13 -0.137161 1 O pz 3 0.133537 1 O px
#
# Vector 7 Occ=1.000000D+00 E=-4.283239D-01
# MO Center= 1.2D-01, -1.3D-01, -1.0D-01, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.259668 2 O pz 36 0.248895 2 O px
# 42 0.225731 2 O pz 40 0.216374 2 O px
# 34 0.176197 2 O pz 32 0.168878 2 O px
# 9 0.159953 1 O pz 7 0.153396 1 O px
# 13 0.137313 1 O pz 11 0.131659 1 O px
#
# Vector 8 Occ=1.000000D+00 E=-2.999188D-01
# MO Center= -3.0D-01, 1.9D-01, 2.7D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.375809 1 O py 12 0.358225 1 O py
# 4 0.261221 1 O py 37 -0.181393 2 O py
# 41 -0.153420 2 O py 39 0.147485 2 O s
# 9 -0.142130 1 O pz 13 -0.138905 1 O pz
# 60 -0.132223 3 H s 33 -0.127373 2 O py
#
# Vector 9 Occ=0.000000D+00 E=-1.433529D-01
# MO Center= -2.2D-01, 1.2D-01, 2.0D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 0.284758 1 O pz 11 0.272870 1 O px
# 9 0.267821 1 O pz 7 0.256713 1 O px
# 42 -0.207768 2 O pz 38 -0.199736 2 O pz
# 40 -0.199198 2 O px 36 -0.191485 2 O px
# 5 0.184776 1 O pz 3 0.177106 1 O px
#
# Vector 10 Occ=0.000000D+00 E= 5.041199D-04
# MO Center= 1.1D+00, 4.7D-01, -1.1D+00, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 1.243531 3 H s 43 -0.431155 2 O s
# 61 0.197937 3 H s 35 -0.191166 2 O s
# 39 -0.174793 2 O s 45 -0.128982 2 O py
# 14 -0.113768 1 O s 46 0.107583 2 O pz
# 60 0.104548 3 H s 44 -0.100405 2 O px
#
# Vector 11 Occ=0.000000D+00 E= 5.195374D-02
# MO Center= -4.5D-01, 3.8D-01, 4.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.730250 2 O s 14 -2.292727 1 O s
# 15 -0.982262 1 O px 44 -0.940192 2 O px
# 17 0.871779 1 O pz 46 0.833384 2 O pz
# 16 0.756591 1 O py 45 0.734361 2 O py
# 10 -0.631258 1 O s 62 0.339487 3 H s
#
# Vector 12 Occ=0.000000D+00 E= 1.168418D-01
# MO Center= 6.1D-02, -6.5D-01, 3.3D-03, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.178285 1 O s 61 -0.765853 3 H s
# 45 -0.631197 2 O py 16 -0.469583 1 O py
# 10 -0.463434 1 O s 41 0.391555 2 O py
# 43 0.343478 2 O s 39 -0.321562 2 O s
# 44 0.267550 2 O px 60 -0.224702 3 H s
#
# Vector 13 Occ=0.000000D+00 E= 1.379121D-01
# MO Center= 6.8D-02, -1.0D-01, -5.6D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.585312 2 O pz 44 0.567347 2 O px
# 17 0.398767 1 O pz 15 0.378525 1 O px
# 42 -0.250091 2 O pz 40 -0.239245 2 O px
# 13 -0.232334 1 O pz 11 -0.223947 1 O px
# 38 -0.070431 2 O pz 9 -0.067386 1 O pz
#
# Vector 14 Occ=0.000000D+00 E= 1.438958D-01
# MO Center= 8.7D-01, 1.6D-01, -8.6D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 3.109866 3 H s 43 -1.597552 2 O s
# 14 1.568714 1 O s 62 -1.573591 3 H s
# 39 -1.089421 2 O s 45 -0.936246 2 O py
# 10 -0.814431 1 O s 46 0.552714 2 O pz
# 44 -0.478911 2 O px 15 0.270145 1 O px
#
# Vector 15 Occ=0.000000D+00 E= 1.696200D-01
# MO Center= -4.7D-01, 3.7D-01, 4.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.686647 2 O s 14 -1.555978 1 O s
# 61 -1.491371 3 H s 45 1.207804 2 O py
# 15 -0.972355 1 O px 16 0.890472 1 O py
# 17 0.850127 1 O pz 39 -0.800236 2 O s
# 12 -0.498066 1 O py 11 0.476829 1 O px
#
# Vector 16 Occ=0.000000D+00 E= 1.881150D-01
# MO Center= -1.7D-01, 2.3D-01, 1.4D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 -1.155259 1 O pz 15 1.140619 1 O px
# 43 -1.030894 2 O s 45 -0.908161 2 O py
# 14 0.848947 1 O s 46 0.779845 2 O pz
# 44 -0.726356 2 O px 16 0.681035 1 O py
# 10 -0.471157 1 O s 41 0.318143 2 O py
#
# Vector 17 Occ=0.000000D+00 E= 1.947716D-01
# MO Center= 2.4D-01, -2.9D-01, -2.0D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.970437 1 O s 45 -1.884493 2 O py
# 43 -1.464533 2 O s 61 1.160420 3 H s
# 16 1.106816 1 O py 62 -0.950910 3 H s
# 44 0.753652 2 O px 46 -0.551460 2 O pz
# 17 -0.372556 1 O pz 40 -0.300994 2 O px
#
# Vector 18 Occ=0.000000D+00 E= 2.080596D-01
# MO Center= -1.7D-01, 7.2D-02, 1.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 1.268792 1 O pz 15 1.215956 1 O px
# 46 -1.183113 2 O pz 44 -1.134360 2 O px
# 13 -0.312399 1 O pz 11 -0.299192 1 O px
# 42 0.254345 2 O pz 40 0.244266 2 O px
# 16 0.115001 1 O py 45 -0.107148 2 O py
#
# Vector 19 Occ=0.000000D+00 E= 2.258113D-01
# MO Center= 5.0D-01, -7.3D-02, -4.8D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.581221 2 O s 61 -5.220001 3 H s
# 45 2.847047 2 O py 46 -1.535850 2 O pz
# 39 -1.327465 2 O s 44 1.329331 2 O px
# 10 -1.015278 1 O s 62 -0.835201 3 H s
# 16 -0.696765 1 O py 40 -0.309005 2 O px
#
# Vector 20 Occ=0.000000D+00 E= 3.099035D-01
# MO Center= -1.3D-01, -2.0D-02, 1.2D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -18.682812 2 O s 14 17.849480 1 O s
# 15 4.199207 1 O px 44 4.015803 2 O px
# 17 -3.735679 1 O pz 45 -3.724741 2 O py
# 46 -3.505478 2 O pz 16 -3.138038 1 O py
# 10 -2.382127 1 O s 39 2.264910 2 O s
#
# Vector 21 Occ=0.000000D+00 E= 5.086943D-01
# MO Center= 9.6D-01, 4.3D-01, -9.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 5.005506 3 H s 60 -1.812462 3 H s
# 14 -1.466744 1 O s 46 1.112416 2 O pz
# 44 -1.080822 2 O px 62 -0.893661 3 H s
# 45 -0.831943 2 O py 43 -0.746597 2 O s
# 16 0.498142 1 O py 39 -0.427486 2 O s
#
# Vector 22 Occ=0.000000D+00 E= 6.833022D-01
# MO Center= 7.7D-01, 2.2D-01, -7.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.846186 3 H pz 66 0.819725 3 H px
# 42 -0.296442 2 O pz 40 -0.286237 2 O px
# 46 -0.213805 2 O pz 44 -0.210021 2 O px
# 25 0.094475 1 O dxy 28 0.093690 1 O dyz
# 13 0.085215 1 O pz 54 0.079382 2 O dxy
#
# Vector 23 Occ=0.000000D+00 E= 7.103120D-01
# MO Center= 6.1D-01, 2.7D-01, -6.1D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.909794 1 O s 43 1.362528 2 O s
# 39 -1.268708 2 O s 14 -1.252908 1 O s
# 41 -1.070045 2 O py 60 0.795351 3 H s
# 66 -0.795106 3 H px 68 0.718479 3 H pz
# 15 -0.633939 1 O px 61 -0.622505 3 H s
#
# Vector 24 Occ=0.000000D+00 E= 8.323417D-01
# MO Center= -1.1D-01, -5.2D-01, 1.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.244523 1 O s 14 -2.606102 1 O s
# 60 2.270040 3 H s 41 -1.711884 2 O py
# 43 1.656507 2 O s 42 1.415936 2 O pz
# 40 -1.312906 2 O px 6 -1.267911 1 O s
# 67 -1.048908 3 H py 45 0.916646 2 O py
#
# Vector 25 Occ=0.000000D+00 E= 8.781047D-01
# MO Center= -4.0D-01, 1.6D-01, 3.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.076794 2 O s 41 2.639206 2 O py
# 60 -2.400117 3 H s 10 1.621922 1 O s
# 43 -1.433658 2 O s 11 -1.275816 1 O px
# 14 -1.215134 1 O s 13 1.157628 1 O pz
# 45 -1.144723 2 O py 6 -1.050609 1 O s
#
# Vector 26 Occ=0.000000D+00 E= 9.120972D-01
# MO Center= 6.9D-01, -4.0D-01, -6.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.692605 2 O s 43 -4.883812 2 O s
# 35 -1.811121 2 O s 60 -1.760834 3 H s
# 40 1.621876 2 O px 42 -1.582342 2 O pz
# 10 1.547072 1 O s 61 1.435208 3 H s
# 14 1.174121 1 O s 45 -0.999254 2 O py
#
# Vector 27 Occ=0.000000D+00 E= 9.710787D-01
# MO Center= 1.3D-01, -2.1D-01, -1.1D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 0.991469 2 O pz 40 0.951771 2 O px
# 38 -0.509943 2 O pz 36 -0.488837 2 O px
# 13 0.478741 1 O pz 46 -0.463909 2 O pz
# 11 0.458686 1 O px 44 -0.444696 2 O px
# 9 -0.345625 1 O pz 7 -0.331055 1 O px
#
# Vector 28 Occ=0.000000D+00 E= 1.015984D+00
# MO Center= -1.2D-01, -2.2D-02, 1.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 41 1.329898 2 O py 61 1.203299 3 H s
# 45 -1.158624 2 O py 12 -0.925388 1 O py
# 43 -0.889937 2 O s 60 -0.773445 3 H s
# 16 0.739243 1 O py 39 0.703066 2 O s
# 11 0.644093 1 O px 13 -0.533279 1 O pz
#
# Vector 29 Occ=0.000000D+00 E= 1.028963D+00
# MO Center= -4.2D-01, 5.5D-01, 3.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.243602 1 O s 10 -1.872424 1 O s
# 43 -1.577431 2 O s 12 -1.186467 1 O py
# 39 1.137561 2 O s 13 1.018517 1 O pz
# 11 -0.947879 1 O px 17 -0.828071 1 O pz
# 15 0.823950 1 O px 8 0.613538 1 O py
#
# Vector 30 Occ=0.000000D+00 E= 1.052197D+00
# MO Center= -2.6D-01, 1.3D-01, 2.4D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.178645 1 O pz 11 1.130488 1 O px
# 42 -0.906320 2 O pz 40 -0.869754 2 O px
# 17 -0.776391 1 O pz 15 -0.744167 1 O px
# 46 0.638904 2 O pz 44 0.613002 2 O px
# 9 -0.510985 1 O pz 7 -0.490377 1 O px
#
# Vector 31 Occ=0.000000D+00 E= 1.075962D+00
# MO Center= -1.2D-01, -2.4D-01, 1.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -11.270238 2 O s 14 10.662203 1 O s
# 39 8.535931 2 O s 10 -8.209949 1 O s
# 44 2.344708 2 O px 15 2.318806 1 O px
# 35 -2.110135 2 O s 45 -2.111375 2 O py
# 6 2.080611 1 O s 17 -2.046392 1 O pz
#
# Vector 32 Occ=0.000000D+00 E= 1.270574D+00
# MO Center= 6.0D-01, 3.0D-01, -6.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 2.102471 3 H s 67 -1.427253 3 H py
# 43 -1.289871 2 O s 10 -1.282325 1 O s
# 68 0.995047 3 H pz 60 0.988656 3 H s
# 66 -0.903382 3 H px 45 -0.635382 2 O py
# 35 -0.593021 2 O s 39 -0.594536 2 O s
#
# Vector 33 Occ=0.000000D+00 E= 1.270862D+00
# MO Center= -4.4D-02, -2.9D-02, 4.7D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 57 0.552226 2 O dyz 24 0.495346 1 O dxx
# 29 -0.464921 1 O dzz 54 0.459204 2 O dxy
# 53 -0.443378 2 O dxx 58 0.365390 2 O dzz
# 28 -0.273363 1 O dyz 11 -0.182114 1 O px
# 25 -0.153288 1 O dxy 13 -0.138323 1 O pz
#
# Vector 34 Occ=0.000000D+00 E= 1.433088D+00
# MO Center= -3.0D-01, 2.5D-01, 2.6D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 25 1.011967 1 O dxy 28 0.998242 1 O dyz
# 29 -0.353245 1 O dzz 68 -0.352635 3 H pz
# 66 -0.338283 3 H px 54 0.327313 2 O dxy
# 57 0.291289 2 O dyz 42 0.277866 2 O pz
# 58 -0.274644 2 O dzz 40 0.267660 2 O px
#
# Vector 35 Occ=0.000000D+00 E= 1.483795D+00
# MO Center= 3.3D-02, 4.7D-02, -3.6D-02, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 1.449528 3 H s 39 -1.225462 2 O s
# 67 -0.988810 3 H py 40 -0.917075 2 O px
# 42 0.919910 2 O pz 27 -0.636975 1 O dyy
# 56 0.543594 2 O dyy 10 -0.483548 1 O s
# 41 -0.441711 2 O py 25 0.387522 1 O dxy
#
# Vector 36 Occ=0.000000D+00 E= 1.570464D+00
# MO Center= -9.3D-02, 3.4D-01, 5.7D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.846866 2 O s 61 -1.807840 3 H s
# 26 -1.008613 1 O dxz 28 -0.732157 1 O dyz
# 66 0.724281 3 H px 68 -0.726703 3 H pz
# 41 0.654464 2 O py 10 -0.588231 1 O s
# 25 0.536508 1 O dxy 14 0.525100 1 O s
#
# Vector 37 Occ=0.000000D+00 E= 1.778099D+00
# MO Center= 3.2D-01, -1.4D-01, -2.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 1.124678 2 O dxy 57 1.067975 2 O dyz
# 58 -0.606288 2 O dzz 68 -0.573319 3 H pz
# 66 -0.549678 3 H px 53 0.502494 2 O dxx
# 25 -0.439353 1 O dxy 28 -0.416589 1 O dyz
# 42 0.358303 2 O pz 40 0.342419 2 O px
#
# Vector 38 Occ=0.000000D+00 E= 1.943767D+00
# MO Center= 6.3D-02, -4.0D-02, -5.7D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.496259 2 O s 55 -1.097587 2 O dxz
# 60 0.806047 3 H s 35 -0.780078 2 O s
# 61 -0.717777 3 H s 54 -0.674673 2 O dxy
# 40 -0.666841 2 O px 42 0.610713 2 O pz
# 25 -0.587623 1 O dxy 26 -0.582651 1 O dxz
#
# Vector 39 Occ=0.000000D+00 E= 2.139706D+00
# MO Center= 2.3D-01, -1.8D-01, -2.0D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.822355 2 O s 60 -5.135426 3 H s
# 41 3.249480 2 O py 43 -1.923712 2 O s
# 61 1.398170 3 H s 68 -1.284802 3 H pz
# 42 -1.275300 2 O pz 66 1.246188 3 H px
# 10 -1.211313 1 O s 40 1.018339 2 O px
#
# Vector 40 Occ=0.000000D+00 E= 2.151538D+00
# MO Center= -7.5D-02, -8.7D-05, 7.2D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 24 0.822626 1 O dxx 53 0.777277 2 O dxx
# 29 -0.762911 1 O dzz 57 -0.740021 2 O dyz
# 28 -0.719516 1 O dyz 58 -0.714678 2 O dzz
# 54 -0.572833 2 O dxy 25 -0.543196 1 O dxy
# 42 -0.523471 2 O pz 13 0.503959 1 O pz
#
# Vector 41 Occ=0.000000D+00 E= 2.229955D+00
# MO Center= 2.2D-01, -1.3D-01, -2.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.716656 2 O s 60 -5.522174 3 H s
# 41 2.169658 2 O py 43 -1.924973 2 O s
# 67 1.810172 3 H py 55 -1.647356 2 O dxz
# 57 -1.369689 2 O dyz 54 1.315028 2 O dxy
# 42 -1.281490 2 O pz 68 -1.196574 3 H pz
#
# Vector 42 Occ=0.000000D+00 E= 2.468261D+00
# MO Center= -4.9D-02, 1.7D-01, 3.2D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.340923 2 O s 10 -5.640506 1 O s
# 14 3.856685 1 O s 43 -3.837119 2 O s
# 11 -2.087970 1 O px 13 1.860567 1 O pz
# 40 -1.793477 2 O px 26 1.755416 1 O dxz
# 55 -1.656132 2 O dxz 41 1.627113 2 O py
#
# Vector 43 Occ=0.000000D+00 E= 2.644178D+00
# MO Center= 5.4D-01, -3.5D-02, -5.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.337756 1 O s 54 1.419017 2 O dxy
# 40 1.348391 2 O px 57 -1.349638 2 O dyz
# 42 -1.216644 2 O pz 60 1.155949 3 H s
# 59 -1.135479 3 H s 61 -1.048541 3 H s
# 11 0.989988 1 O px 53 -0.907784 2 O dxx
#
# Vector 44 Occ=0.000000D+00 E= 2.910735D+00
# MO Center= -3.7D-01, 2.4D-01, 3.3D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.182146 1 O s 14 -2.952522 1 O s
# 39 2.195765 2 O s 24 -2.104535 1 O dxx
# 29 -2.111645 1 O dzz 27 -2.086751 1 O dyy
# 43 0.935344 2 O s 60 -0.845426 3 H s
# 56 -0.767805 2 O dyy 58 -0.753919 2 O dzz
#
# Vector 45 Occ=0.000000D+00 E= 3.062942D+00
# MO Center= 2.8D-01, -2.5D-01, -2.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.857791 2 O s 43 -5.904615 2 O s
# 10 -4.490452 1 O s 14 4.413102 1 O s
# 56 -2.206439 2 O dyy 58 -2.204160 2 O dzz
# 53 -2.185904 2 O dxx 61 1.373090 3 H s
# 27 1.139195 1 O dyy 60 -1.106503 3 H s
#
# Vector 46 Occ=0.000000D+00 E= 3.703470D+00
# MO Center= 8.2D-01, 3.0D-01, -8.1D-01, r^2= 5.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.890129 3 H pz 63 0.853721 3 H px
# 68 -0.494879 3 H pz 66 -0.474568 3 H px
# 54 -0.155910 2 O dxy 46 0.141108 2 O pz
# 57 -0.139793 2 O dyz 44 0.135358 2 O px
# 58 0.125991 2 O dzz 38 0.119275 2 O pz
#
# Vector 47 Occ=0.000000D+00 E= 3.861355D+00
# MO Center= 7.7D-01, 2.8D-01, -7.6D-01, r^2= 7.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.991836 3 H py 63 -0.600345 3 H px
# 67 -0.589552 3 H py 43 0.493415 2 O s
# 65 0.485077 3 H pz 39 -0.473603 2 O s
# 14 -0.391053 1 O s 55 -0.363320 2 O dxz
# 66 0.351730 3 H px 12 0.330074 1 O py
#
# Vector 48 Occ=0.000000D+00 E= 4.077422D+00
# MO Center= 7.0D-01, 1.2D-01, -6.9D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 61 1.373381 3 H s 39 -1.074451 2 O s
# 14 -0.957212 1 O s 60 -0.775752 3 H s
# 57 -0.765360 2 O dyz 64 0.761653 3 H py
# 65 -0.717975 3 H pz 54 0.707686 2 O dxy
# 10 0.676114 1 O s 63 0.675979 3 H px
#
# Vector 49 Occ=0.000000D+00 E= 4.701680D+00
# MO Center= -3.3D-02, -3.5D-02, 3.5D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.728951 1 O px 37 0.718117 2 O py
# 41 -0.686817 2 O py 36 -0.661424 2 O px
# 9 -0.653197 1 O pz 33 -0.604135 2 O py
# 3 -0.584345 1 O px 38 0.567734 2 O pz
# 5 0.523223 1 O pz 32 0.510019 2 O px
#
# Vector 50 Occ=0.000000D+00 E= 4.822438D+00
# MO Center= 2.0D-02, -6.8D-02, -1.3D-02, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.826958 2 O pz 36 0.792431 2 O px
# 9 0.703177 1 O pz 34 -0.690488 2 O pz
# 7 0.673842 1 O px 32 -0.661668 2 O px
# 5 -0.592936 1 O pz 3 -0.568203 1 O px
# 42 -0.450065 2 O pz 40 -0.431318 2 O px
#
# Vector 51 Occ=0.000000D+00 E= 4.913949D+00
# MO Center= -4.7D-01, 3.0D-01, 4.2D-01, r^2= 6.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.359808 1 O py 4 -1.122662 1 O py
# 12 -0.802609 1 O py 9 -0.544507 1 O pz
# 5 0.446989 1 O pz 7 0.437561 1 O px
# 3 -0.358583 1 O px 16 0.344343 1 O py
# 13 0.300371 1 O pz 39 -0.290662 2 O s
#
# Vector 52 Occ=0.000000D+00 E= 4.994288D+00
# MO Center= -1.2D-01, 3.9D-02, 1.1D-01, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.847789 1 O pz 7 0.812551 1 O px
# 38 -0.726145 2 O pz 5 -0.701984 1 O pz
# 36 -0.695892 2 O px 3 -0.672804 1 O px
# 34 0.594732 2 O pz 32 0.569957 2 O px
# 13 -0.547894 1 O pz 11 -0.525124 1 O px
#
# Vector 53 Occ=0.000000D+00 E= 5.665819D+00
# MO Center= 3.8D-01, -1.2D-01, -3.5D-01, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 60 -1.675647 3 H s 37 1.654297 2 O py
# 33 -1.061774 2 O py 55 -0.867535 2 O dxz
# 56 0.697093 2 O dyy 57 -0.668594 2 O dyz
# 54 0.565181 2 O dxy 38 -0.555106 2 O pz
# 64 0.509689 3 H py 67 0.486262 3 H py
#
# Vector 54 Occ=0.000000D+00 E= 6.208376D+00
# MO Center= 3.4D-02, -3.8D-02, -2.9D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 1.203558 2 O px 38 -1.136430 2 O pz
# 54 1.072955 2 O dxy 57 -1.038700 2 O dyz
# 7 0.907251 1 O px 26 -0.813180 1 O dxz
# 9 -0.802634 1 O pz 60 -0.735078 3 H s
# 32 -0.729814 2 O px 8 -0.725750 1 O py
#
# Vector 55 Occ=0.000000D+00 E= 6.660225D+00
# MO Center= -2.9D-01, 1.6D-01, 2.6D-01, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 1.005886 1 O dxy 22 0.955808 1 O dyz
# 48 0.611957 2 O dxy 51 0.606447 2 O dyz
# 23 -0.536466 1 O dzz 25 -0.450956 1 O dxy
# 18 0.443871 1 O dxx 28 -0.430190 1 O dyz
# 54 -0.290211 2 O dxy 57 -0.285745 2 O dyz
#
# Vector 56 Occ=0.000000D+00 E= 6.727807D+00
# MO Center= -4.7D-01, 3.1D-01, 4.3D-01, r^2= 3.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.034858 1 O dxz 21 -0.835345 1 O dyy
# 22 0.687534 1 O dyz 39 0.547838 2 O s
# 26 -0.450014 1 O dxz 18 0.421992 1 O dxx
# 23 0.416379 1 O dzz 27 0.395818 1 O dyy
# 19 -0.375485 1 O dxy 28 -0.373969 1 O dyz
#
# Vector 57 Occ=0.000000D+00 E= 6.759295D+00
# MO Center= 1.5D-01, -1.7D-01, -1.3D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.928622 2 O dyz 48 0.782876 2 O dxy
# 22 -0.633573 1 O dyz 47 -0.619646 2 O dxx
# 19 -0.558389 1 O dxy 52 0.538788 2 O dzz
# 57 -0.480601 2 O dyz 54 -0.407949 2 O dxy
# 53 0.305575 2 O dxx 18 0.292015 1 O dxx
#
# Vector 58 Occ=0.000000D+00 E= 6.820492D+00
# MO Center= 2.2D-01, -2.3D-01, -1.9D-01, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 -0.794683 2 O dzz 48 0.734652 2 O dxy
# 47 0.730836 2 O dxx 51 0.620283 2 O dyz
# 22 -0.576843 1 O dyz 19 -0.570428 1 O dxy
# 58 0.502976 2 O dzz 53 -0.465877 2 O dxx
# 54 -0.430722 2 O dxy 28 0.374764 1 O dyz
#
# Vector 59 Occ=0.000000D+00 E= 6.839301D+00
# MO Center= -3.1D-01, 2.0D-01, 2.8D-01, r^2= 6.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.025416 1 O dxz 19 -0.719602 1 O dxy
# 21 0.633679 1 O dyy 22 0.606678 1 O dyz
# 26 -0.570309 1 O dxz 50 -0.483941 2 O dyy
# 27 -0.388836 1 O dyy 25 0.372035 1 O dxy
# 23 -0.334370 1 O dzz 18 -0.315314 1 O dxx
#
# Vector 60 Occ=0.000000D+00 E= 6.863625D+00
# MO Center= -3.0D-01, 1.7D-01, 2.7D-01, r^2= 6.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 18 0.831352 1 O dxx 23 -0.784834 1 O dzz
# 51 -0.634296 2 O dyz 22 -0.576555 1 O dyz
# 48 -0.571597 2 O dxy 24 -0.553907 1 O dxx
# 29 0.522058 1 O dzz 57 0.497706 2 O dyz
# 54 0.433870 2 O dxy 19 -0.403331 1 O dxy
#
# Vector 61 Occ=0.000000D+00 E= 6.940967D+00
# MO Center= 7.7D-02, -1.1D-01, -6.4D-02, r^2= 8.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.581299 1 O s 39 -1.292177 2 O s
# 14 -0.944439 1 O s 49 -0.885983 2 O dxz
# 43 0.871112 2 O s 55 0.871159 2 O dxz
# 25 -0.847183 1 O dxy 19 0.807582 1 O dxy
# 56 0.775871 2 O dyy 50 -0.762973 2 O dyy
#
# Vector 62 Occ=0.000000D+00 E= 6.987161D+00
# MO Center= 1.9D-01, -2.1D-01, -1.7D-01, r^2= 7.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.265323 2 O s 10 -2.630237 1 O s
# 43 -1.551714 2 O s 14 1.485518 1 O s
# 41 1.213495 2 O py 49 1.003872 2 O dxz
# 55 -0.997911 2 O dxz 54 -0.958832 2 O dxy
# 26 0.950935 1 O dxz 11 -0.926048 1 O px
#
# Vector 63 Occ=0.000000D+00 E= 7.121187D+00
# MO Center= 8.8D-02, -1.1D-01, -7.4D-02, r^2= 8.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.501674 2 O dxz 39 1.321387 2 O s
# 60 -1.209375 3 H s 55 -0.913490 2 O dxz
# 20 0.748695 1 O dxz 19 0.698391 1 O dxy
# 22 -0.617025 1 O dyz 26 -0.607475 1 O dxz
# 41 0.536526 2 O py 51 0.512146 2 O dyz
#
# Vector 64 Occ=0.000000D+00 E= 7.416583D+00
# MO Center= 1.3D-01, -1.6D-01, -1.1D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.415753 2 O s 60 -1.854514 3 H s
# 51 1.207515 2 O dyz 48 -1.158253 2 O dxy
# 57 -1.108865 2 O dyz 54 1.045093 2 O dxy
# 41 0.986975 2 O py 20 -0.863748 1 O dxz
# 43 -0.863728 2 O s 42 -0.675534 2 O pz
#
# Vector 65 Occ=0.000000D+00 E= 1.719912D+01
# MO Center= -1.4D-01, 5.6D-02, 1.3D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.295127 1 O s 35 5.079930 2 O s
# 10 3.424467 1 O s 39 2.760268 2 O s
# 18 -2.539740 1 O dxx 21 -2.540643 1 O dyy
# 23 -2.537934 1 O dzz 47 -2.041592 2 O dxx
# 50 -2.050203 2 O dyy 52 -2.040391 2 O dzz
#
# Vector 66 Occ=0.000000D+00 E= 1.753057D+01
# MO Center= 3.8D-02, -9.4D-02, -2.7D-02, r^2= 9.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 6.122469 2 O s 6 -4.914969 1 O s
# 39 4.626318 2 O s 10 -3.884212 1 O s
# 43 -3.116723 2 O s 14 2.708251 1 O s
# 47 -2.588098 2 O dxx 50 -2.587041 2 O dyy
# 52 -2.587558 2 O dzz 18 2.083689 1 O dxx
#
# Vector 67 Occ=0.000000D+00 E= 6.501511D+01
# MO Center= -2.1D-01, 1.1D-01, 1.9D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.403584 1 O s 2 -3.439503 1 O s
# 10 3.398631 1 O s 35 3.041944 2 O s
# 31 -2.350599 2 O s 1 2.209347 1 O s
# 39 2.197658 2 O s 18 -1.777093 1 O dxx
# 21 -1.782217 1 O dyy 23 -1.778085 1 O dzz
#
# Vector 68 Occ=0.000000D+00 E= 6.645334D+01
# MO Center= 1.0D-01, -1.4D-01, -8.7D-02, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.715239 2 O s 35 4.435543 2 O s
# 10 -3.532594 1 O s 31 -3.549442 2 O s
# 43 -3.361751 2 O s 6 -2.999199 1 O s
# 14 2.814917 1 O s 2 2.427159 1 O s
# 30 2.232610 2 O s 47 -1.911175 2 O dxx
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 1 2 3 4 5 7 6 9 8 10
# overlap 1.000 1.000 0.999 0.998 0.997 0.986 0.998 0.983 1.000 0.999
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.995 0.999 0.996 0.996 0.988 0.998 0.995 0.995 0.998 1.000
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 30 28 29
# overlap 1.000 1.000 1.000 0.999 0.999 1.000 0.982 0.977 0.993 0.999
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 33 32 34 35 36 37 38 40 39
# overlap 1.000 0.998 0.997 1.000 0.989 0.988 1.000 0.999 1.000 0.999
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 50
# overlap 0.999 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.991
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 51 52 53 54 55 56 57 58 60 59
# overlap 1.000 0.991 1.000 1.000 0.996 0.992 0.977 0.989 0.978 0.997
#
#
# alpha 61 62 63 64 65 66 67 68
# beta 61 62 63 64 65 66 67 68
# overlap 0.982 0.980 0.993 0.999 1.000 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7542 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = -0.04821550 y = -0.01272360 z = 0.04737806
#
# moments of inertia (a.u.)
# ------------------
# 32.474065198586 15.176539661693 21.686716803975
# 15.176539661693 43.641158031505 -13.354815792278
# 21.686716803975 -13.354815792278 37.007696607806
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -8.000000 17.000000
#
# 1 1 0 0 0.793259 0.603145 0.192579 -0.002466
# 1 0 1 0 0.354886 0.019960 0.228634 0.106292
# 1 0 0 1 -0.792362 -0.579600 -0.205339 -0.007422
#
# 2 2 0 0 -7.591991 -11.195655 -9.751177 13.354841
# 2 1 1 0 0.828615 4.253031 3.650215 -7.074632
# 2 1 0 1 -0.778984 5.897858 5.470320 -12.147162
# 2 0 2 0 -8.860545 -8.095945 -7.431192 6.666592
# 2 0 1 1 -0.744640 -3.757015 -3.153789 6.166164
# 2 0 0 2 -7.511733 -9.939821 -8.645343 11.073431
#
#
# Task times cpu: 12.1s wall: 12.2s
#
#
# 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-H1O2-89581.movecs
# Output is written to : homo-alpha.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : ALPHA
# The orbital 9 is plotted
# max element 0.50949779545330531
#
# 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-H1O2-89581.movecs
# Output is written to : lumo-alpha.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : ALPHA
# The orbital 10 is plotted
# max element 0.17078856119635530
#
# 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-H1O2-89581.movecs
# Output is written to : homo-beta.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : BETA
# The orbital 8 is plotted
# max element 0.50762775171066987
#
# 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-H1O2-89581.movecs
# Output is written to : lumo-beta.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : BETA
# The orbital 9 is plotted
# max element 0.61082933716802790
#
# 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: 5641 5641 1.56e+06 4.18e+04 6.87e+04 0 0 2.44e+04
#number of processes/call 1.00e+00 1.00e+00 1.01e+00 0.00e+00 0.00e+00
#bytes total: 3.31e+09 1.51e+08 3.75e+08 0.00e+00 0.00e+00 1.95e+05
#bytes remote: 6.63e+06 1.78e+06 9.48e+06 0.00e+00 0.00e+00 0.00e+00
#Max memory consumed for GA by this process: 2404488 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 32962776
# maximum total K-bytes 81 32963
# maximum total M-bytes 1 33
#
#
# 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: 202.8s wall: 204.3s
#
#
## MYMACHINENAME: Eric Bylaska - we13550.emsl.pnl.gov :MYMACHINENAME
#
title "swnc: e theory=ccsd(t) formula=H1O2 charge=0 mult=2 machinejob:Shirky "
#vtag= osmiles:O[O]:osmiles
echo
start ccsdt-xxx-H1O2-89602
memory stack 800 mb heap 100 mb global 1000 mb
charge 0
geometry units angstroms print xyz noautosym
O -0.484430 0.312952 0.435437
O 0.378458 -0.348107 -0.330644
H 0.846473 0.337489 -0.842277
end
basis "ao basis" cartesian print
H library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
scf
rohf
doublet
maxiter 501
end
tce
freeze atomic
ccsd(t)
io ga
2eorb
2emet 13
tilesize 20
end
task tce energy ignore
######################### END NWCHEM INPUT DECK - NWJOB 89602 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow14
program = /home/bylaska/bin/nwchem
date = Thu Sep 27 05:59:09 2018
compiled = Thu_Mar_02_15:15:38_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29081
ga revision = 10752
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = ccsdt-xxx-H1O2-89602.
data base = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-H1O2-89602.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=H1O2 charge=0 mult=2 machinejob:Shirky
---------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.48435335 0.30964324 0.43566835
2 O 8.0000 0.37853465 -0.35141576 -0.33041265
3 H 1.0000 0.84654965 0.33418024 -0.84204565
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 32.1032204422
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 1.32983
2 Stretch 2 3 0.97511
3 Bend 1 2 3 105.31846
XYZ format geometry
-------------------
3
geometry
O -0.48435335 0.30964324 0.43566835
O 0.37853465 -0.35141576 -0.33041265
H 0.84654965 0.33418024 -0.84204565
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 O | 2.51302 | 1.32983
3 H | 2 O | 1.84270 | 0.97511
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 O | 3 H | 105.32
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
NWChem SCF Module
-----------------
swnc: e theory=ccsd(t) formula=H1O2 charge=0 mult=2 machinejob:Shirky
ao basis = "ao basis"
functions = 68
atoms = 3
closed shells = 8
open shells = 1
charge = 0.00
wavefunction = ROHF
input vectors = atomic
output vectors = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-H1O2-89602.movecs
use symmetry = F
symmetry adapt = F
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Forming initial guess at 1.1s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -150.05538959
Non-variational initial energy
------------------------------
Total energy = -150.133032
1-e energy = -270.448157
2-e energy = 88.211904
HOMO = -0.266826
LUMO = 0.036353
Starting SCF solution at 1.3s
----------------------------------------------
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-H1O2-89602.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 4 Max. records in file = 28404
No. of bits per label = 8 No. of bits per value = 64
#quartets = 8.152D+04 #integrals = 2.749D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 32 moved= 7 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -150.1629135460 8.18D-01 1.90D-01 2.2
2 -150.2014289195 3.64D-01 8.85D-02 2.7
3 -150.2201644447 1.61D-01 4.61D-02 4.2
4 -150.2227737104 1.12D-02 5.01D-03 5.0
5 -150.2228188965 2.08D-04 9.44D-05 5.9
6 -150.2228189108 6.30D-06 3.27D-06 6.6
Final ROHF results
------------------
Total SCF energy = -150.222818910837
One-electron energy = -270.838348719322
Two-electron energy = 88.512309366291
Nuclear repulsion energy = 32.103220442194
Time for solution = 5.6s
Final eigenvalues
-----------------
1
1 -20.6768
2 -20.6717
3 -1.5435
4 -1.1591
5 -0.7633
6 -0.6639
7 -0.6244
8 -0.5074
9 -0.2180
10 0.0436
11 0.1670
12 0.2154
13 0.2271
14 0.2368
15 0.2762
16 0.2830
17 0.2901
18 0.3074
19 0.4007
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-2.067167D+01
MO Center= 3.8D-01, -3.5D-01, -3.3D-01, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.550972 2 O s 31 0.470911 2 O s
Vector 3 Occ=2.000000D+00 E=-1.543502D+00
MO Center= 5.1D-02, -2.7D-02, -4.7D-02, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.438170 2 O s 6 0.365223 1 O s
39 0.195922 2 O s 10 0.161434 1 O s
Vector 4 Occ=2.000000D+00 E=-1.159148D+00
MO Center= -9.7D-03, 6.2D-02, 3.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.476357 1 O s 35 -0.366345 2 O s
10 0.329994 1 O s 39 -0.264354 2 O s
2 -0.152785 1 O s
Vector 5 Occ=2.000000D+00 E=-7.632902D-01
MO Center= 1.4D-01, -1.9D-02, -1.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.232103 1 O py 37 0.213687 2 O py
60 0.207970 3 H s 38 -0.175578 2 O pz
39 -0.170256 2 O s 12 0.163173 1 O py
36 0.162683 2 O px
Vector 6 Occ=2.000000D+00 E=-6.638723D-01
MO Center= -9.6D-02, -6.8D-02, 9.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246972 2 O py 7 0.232493 1 O px
9 -0.222659 1 O pz 41 0.190726 2 O py
10 -0.175148 1 O s 11 0.169699 1 O px
13 -0.163737 1 O pz 33 0.155515 2 O py
36 -0.152205 2 O px
Vector 7 Occ=2.000000D+00 E=-6.244102D-01
MO Center= 2.9D-01, -2.6D-01, -2.6D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.312449 2 O pz 36 0.299431 2 O px
42 0.271223 2 O pz 40 0.259923 2 O px
34 0.199877 2 O pz 32 0.191549 2 O px
Vector 8 Occ=2.000000D+00 E=-5.074190D-01
MO Center= -2.0D-01, 1.2D-01, 1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.381897 1 O py 12 0.348322 1 O py
4 0.247393 1 O py 37 -0.227736 2 O py
41 -0.188970 2 O py 39 0.173673 2 O s
60 -0.159009 3 H s
Vector 9 Occ=1.000000D+00 E=-2.180215D-01
MO Center= -3.9D-01, 2.4D-01, 3.5D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.350003 1 O pz 7 0.335422 1 O px
13 0.288323 1 O pz 11 0.276311 1 O px
5 0.224379 1 O pz 3 0.215031 1 O px
Vector 10 Occ=0.000000D+00 E= 4.356422D-02
MO Center= 1.3D+00, 7.5D-01, -1.3D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.703292 3 H s 14 -0.693566 1 O s
43 -0.520936 2 O s 10 0.234772 1 O s
39 0.222743 2 O s 44 -0.205940 2 O px
46 0.195403 2 O pz
Vector 11 Occ=0.000000D+00 E= 1.670268D-01
MO Center= -4.5D-01, 4.9D-01, 3.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.028564 2 O s 14 -4.345723 1 O s
15 -1.561345 1 O px 44 -1.559797 2 O px
17 1.377707 1 O pz 46 1.374807 2 O pz
45 1.303566 2 O py 16 1.288171 1 O py
61 -0.592057 3 H s 10 -0.366420 1 O s
Vector 12 Occ=0.000000D+00 E= 2.153634D-01
MO Center= 4.9D-01, -2.5D-01, -4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.421886 3 H s 43 -1.036740 2 O s
14 -0.913995 1 O s 44 -0.693823 2 O px
46 0.649617 2 O pz 16 0.535857 1 O py
62 -0.504439 3 H s 41 -0.481619 2 O py
10 0.230434 1 O s 12 -0.167798 1 O py
Vector 13 Occ=0.000000D+00 E= 2.271316D-01
MO Center= 5.5D-02, -9.4D-02, -4.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.599165 2 O pz 44 0.574199 2 O px
17 0.419196 1 O pz 15 0.401724 1 O px
42 -0.302972 2 O pz 40 -0.290349 2 O px
13 -0.234334 1 O pz 11 -0.224571 1 O px
Vector 14 Occ=0.000000D+00 E= 2.367539D-01
MO Center= 4.6D-01, -2.0D-01, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.461442 3 H s 14 2.441168 1 O s
43 -2.262850 2 O s 45 -1.591871 2 O py
62 -1.404090 3 H s 39 -1.181848 2 O s
10 -1.099025 1 O s 46 0.332391 2 O pz
15 0.266945 1 O px 17 -0.246416 1 O pz
Vector 15 Occ=0.000000D+00 E= 2.762267D-01
MO Center= -1.8D-01, -2.6D-01, 2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.659871 2 O s 14 -1.574948 1 O s
45 1.579166 2 O py 15 -1.433006 1 O px
17 1.377619 1 O pz 61 -1.251029 3 H s
46 -1.060665 2 O pz 44 0.955077 2 O px
39 -0.853314 2 O s 62 -0.605409 3 H s
Vector 16 Occ=0.000000D+00 E= 2.829687D-01
MO Center= -6.9D-02, 2.7D-01, 4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.337054 1 O s 61 -1.388098 3 H s
16 1.102621 1 O py 44 0.931042 2 O px
46 -0.822742 2 O pz 45 -0.755013 2 O py
62 -0.723252 3 H s 17 -0.708918 1 O pz
10 -0.643242 1 O s 15 0.633812 1 O px
Vector 17 Occ=0.000000D+00 E= 2.900856D-01
MO Center= -1.6D-01, 6.5D-02, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.303025 1 O pz 15 1.248740 1 O px
46 -1.225339 2 O pz 44 -1.174282 2 O px
13 -0.321058 1 O pz 11 -0.307682 1 O px
42 0.286307 2 O pz 40 0.274378 2 O px
Vector 18 Occ=0.000000D+00 E= 3.073706D-01
MO Center= 2.5D-01, -5.4D-02, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.044152 2 O s 61 -5.212657 3 H s
45 3.404030 2 O py 39 -1.798439 2 O s
14 -1.224269 1 O s 10 -0.974977 1 O s
46 -0.943171 2 O pz 16 -0.897707 1 O py
44 0.657176 2 O px 62 -0.379009 3 H s
Vector 19 Occ=0.000000D+00 E= 4.007291D-01
MO Center= -1.7D-01, -9.8D-02, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -18.621078 2 O s 14 17.880069 1 O s
15 4.145750 1 O px 44 4.037903 2 O px
17 -3.675691 1 O pz 46 -3.545046 2 O pz
45 -3.526259 2 O py 16 -3.229814 1 O py
10 -2.849673 1 O s 39 2.734993 2 O s
Vector 20 Occ=0.000000D+00 E= 4.044243D-01
MO Center= -1.9D-02, -1.4D-02, 2.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.610194 2 O s 40 -0.745450 2 O px
11 -0.694919 1 O px 61 -0.697973 3 H s
42 0.671238 2 O pz 13 0.618771 1 O pz
14 -0.536755 1 O s 12 0.512671 1 O py
41 0.468774 2 O py 10 -0.465153 1 O s
Vector 21 Occ=0.000000D+00 E= 6.645082D-01
MO Center= 9.1D-01, 3.8D-01, -9.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 4.576485 3 H s 60 -1.906370 3 H s
14 -1.069660 1 O s 46 0.984409 2 O pz
44 -0.947106 2 O px 43 -0.875735 2 O s
45 -0.833806 2 O py 62 -0.772302 3 H s
39 -0.440638 2 O s 16 0.423313 1 O py
center of mass
--------------
x = -0.04807043 y = -0.01897607 z = 0.04781468
moments of inertia (a.u.)
------------------
32.474082501579 15.176562871000 21.686727645217
15.176562871000 43.641182576320 -13.354826989162
21.686727645217 -13.354826989162 37.007735064889
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 O 8 8.05 1.08 0.91 0.88 1.08 1.93 0.68 1.24 0.02 0.04 0.03 0.15
2 O 8 8.23 1.08 0.91 0.90 1.03 2.07 0.62 1.34 0.03 0.03 0.03 0.17
3 H 1 0.72 0.26 0.36 0.04 0.00 0.02 0.04
Mulliken analysis of the open-shell density
-------------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 O 8 0.90 0.00 -0.00 0.21 -0.00 0.43 -0.00 0.26 0.00 0.01 -0.00 -0.00
2 O 8 0.09 0.00 -0.00 0.03 -0.00 0.05 0.00 0.01 -0.00 -0.00 0.00 0.00
3 H 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 -0.000000 -1.000000 17.000000
1 1 0 0 0.450091 0.737440 0.000000
1 0 1 0 0.439928 -0.458212 -0.000000
1 0 0 1 -0.471839 -0.664534 0.000000
2 2 0 0 -7.473663 -1.589937 13.354850
2 1 1 0 0.771703 0.565744 -7.074629
2 1 0 1 -0.697784 0.457521 -12.147168
2 0 2 0 -8.622909 -0.759637 6.665935
2 0 1 1 -0.693959 -0.569659 6.166217
2 0 0 2 -7.395052 -1.444196 11.073429
------------------------------------------------------------
EAF file 0: "/home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-H1O2-89602.aoints.00" size=524288 bytes
------------------------------------------------------------
write read awrite aread wait
----- ---- ------ ----- ----
calls: 3 28 0 0 0
data(b): 1.57e+06 1.47e+07 0.00e+00 0.00e+00
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 79 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=H1O2 charge=0 mult=2 machinejob:Shirky
General Information
-------------------
Number of processors : 32
Wavefunction type : Restricted open-shell Hartree-Fock
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
No. of orbitals : 136
Alpha orbitals : 68
Beta orbitals : 68
Alpha frozen cores : 2
Beta frozen cores : 2
Alpha frozen virtuals : 0
Beta frozen virtuals : 0
Spin multiplicity : doublet
Number of AO functions : 68
Number of AO shells : 28
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 : 100
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 4194294752 doubles
Available MA space size is 117962092 doubles
Maximum block size supplied by input
Maximum block size 20 doubles
tile_dim = 20
Block Spin Irrep Size Offset Alpha
-------------------------------------------------
1 alpha a 6 doubles 0 1
2 alpha a 1 doubles 6 2
3 beta a 6 doubles 7 3
4 alpha a 19 doubles 13 4
5 alpha a 20 doubles 32 5
6 alpha a 20 doubles 52 6
7 beta a 1 doubles 72 7
8 beta a 19 doubles 73 8
9 beta a 20 doubles 92 9
10 beta a 20 doubles 112 10
Global array virtual files algorithm will be used
Parallel file system coherency ......... OK
Integral file = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-H1O2-89602.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 4 Max. records in file = 28404
No. of bits per label = 8 No. of bits per value = 64
#quartets = 8.248D+04 #integrals = 2.774D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Fock matrix recomputed
1-e file size = 8712
1-e file name = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-H1O2-89602.f1
Cpu & wall time / sec 0.5 0.9
4-electron integrals stored in orbital form
v2 file size = 4327570
4-index algorithm nr. 13 is used
imaxsize = 30
imaxsize ichop = 0
Cpu & wall time / sec 2.6 2.8
T1-number-of-tasks 10
t1 file size = 773
t1 file name = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-H1O2-89602.t1
t1 file handle = -997
T2-number-of-boxes 52
t2 file size = 334199
t2 file name = /home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-H1O2-89602.t2
t2 file handle = -995
CCSD iterations
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
1 0.2105090282073 -0.4222961758232 9.2 9.6 0.2
2 0.0513879396235 -0.4182216771311 1.0 1.1 0.3
3 0.0371167878735 -0.4250537806427 1.0 1.1 0.3
4 0.0219209895924 -0.4276427083902 1.0 1.1 0.2
5 0.0271933087080 -0.4265499290584 1.0 1.1 0.2
MICROCYCLE DIIS UPDATE: 5 5
6 0.0035015082312 -0.4281131202988 1.1 1.2 0.2
7 0.0036134045861 -0.4280810808829 1.0 1.2 0.3
8 0.0011302763157 -0.4282377084304 1.0 1.1 0.3
9 0.0022595784028 -0.4281751484043 1.0 1.1 0.2
10 0.0010352432847 -0.4283301187958 1.1 1.1 0.3
MICROCYCLE DIIS UPDATE: 10 5
11 0.0001061391317 -0.4283474443719 1.1 1.1 0.3
12 0.0000475774587 -0.4283446285780 1.1 1.1 0.3
13 0.0000257258966 -0.4283462992944 1.1 1.1 0.3
14 0.0000193369710 -0.4283456669457 1.1 1.1 0.3
15 0.0000142037905 -0.4283463822466 1.1 1.1 0.3
MICROCYCLE DIIS UPDATE: 15 5
16 0.0000048889890 -0.4283462926700 1.1 1.1 0.3
17 0.0000030023319 -0.4283460037312 1.0 1.0 0.3
18 0.0000019987109 -0.4283460715808 1.1 1.1 0.3
19 0.0000018044835 -0.4283460049594 1.1 1.1 0.3
20 0.0000016728031 -0.4283460775916 1.1 1.1 0.3
MICROCYCLE DIIS UPDATE: 20 5
21 0.0000005381195 -0.4283460518400 1.1 1.1 0.3
22 0.0000003623334 -0.4283460642112 1.1 1.1 0.3
23 0.0000003893017 -0.4283460576778 1.1 1.1 0.3
24 0.0000005407980 -0.4283460699652 1.1 1.1 0.3
25 0.0000008113804 -0.4283460600095 1.1 1.1 0.3
MICROCYCLE DIIS UPDATE: 25 5
26 0.0000000647933 -0.4283460689446 1.1 1.1 0.3
-----------------------------------------------------------------
Iterations converged
CCSD correlation energy / hartree = -0.428346068944641
CCSD total energy / hartree = -150.651164979781640
Singles contributions
9a (beta ) --- 7a (beta ) 0.1800151164
Doubles contributions
CCSD(T)
Using plain CCSD(T) code
total no. of tasks 192
total no. of tasks / no. procs 6
wl_min 216 2.4
wl_max 1728000 11.0
thresh for no. of tasks 192
0task 23 done 11% at 7.5 sec, (size)^1/6= 11.0
0task 64 done 33% at 10.0 sec, (size)^1/6= 8.1
0task 108 done 56% at 10.1 sec, (size)^1/6= 4.4
0task 125 done 65% at 10.7 sec, (size)^1/6= 6.0
0task 161 done 83% at 10.9 sec, (size)^1/6= 6.6
CCSD[T] correction energy / hartree = -0.018765163808103
CCSD[T] correlation energy / hartree = -0.447111232752744
CCSD[T] total energy / hartree = -150.669930143589738
CCSD(T) correction energy / hartree = -0.016241729520904
CCSD(T) correlation energy / hartree = -0.444587798465545
CCSD(T) total energy / hartree = -150.667406709302554
Cpu & wall time / sec 11.0 11.0
------------------------------------------------------------
EAF file 0: "/home/bylaska/Projects/Work/RUNARROWS/ccsdt-xxx-H1O2-89602.aoints.00" size=524288 bytes
------------------------------------------------------------
write read awrite aread wait
----- ---- ------ ----- ----
calls: 1 0 0 0 0
data(b): 5.24e+05 0.00e+00 0.00e+00 0.00e+00
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 80 records with 0 large values
Task times cpu: 61.9s wall: 64.7s
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: 3398 3398 3.11e+04 4048 5902 0 0 5083
number of processes/call 2.17e+00 2.30e+00 2.91e+00 0.00e+00 0.00e+00
bytes total: 2.90e+09 1.58e+08 1.12e+08 0.00e+00 0.00e+00 4.07e+04
bytes remote: 2.19e+09 1.43e+08 5.96e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 3805216 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 2114744 33612792
maximum total K-bytes 2115 33613
maximum total M-bytes 3 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, 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: 62.7s wall: 65.7s
# MYMACHINENAME: Eric Bylaska - arrow14.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
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Link to EMSL Arrows API
More information about EMSL Arrows
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.