Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email.
|
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=11219
archive.emsl.pnl.gov:chemdb2/81/50/ccsdt-xxx-H4C1O1-26850.out-2015-10-13-0:52:19
argument 1 = /home/bylaska/SNWC/tntjob_26850/tce-H4C1O1-27080-2015-10-13-7:7:25.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_26850
# argument 1 = /home/bylaska/SNWC/tntjob_26846/dft-H4C1O1-27076-2015-10-13-6:37:35.nw
#
#
#
#============================== echo of input deck ==============================
#permanent_dir /home/bylaska/SNWC/tntjob_26846
#
#
#title "swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon "
#
#echo
#
#start dft-b3lyp-H4C1O1-26846
#
#memory 1900 mb
#
#charge 0
#
#
#
#geometry units angstroms print xyz noautosym
#C 1.07768 -0.01582 0.07070
#O 2.49332 -0.03008 0.06693
#H 0.71756 0.70871 -0.66380
#H 0.71756 0.25013 1.06755
#H 0.71184 -1.01101 -0.19289
#H 2.78866 0.86542 0.30411
#end
#
#
#basis "ao basis" cartesian print
# * library "6-311++G(2d,2p)"
#end
#
#dft
#direct
#noio
#grid nodisk
# mult 1
# xc b3lyp
#
# iterations 5001
#end
#
#
#
#driver; maxiter 50; clear; end
#task dft optimize ignore
#task dft freq numerical
#unset dft:converged
#cosmo
# do_gasphase .true.
# rsolv 0.0
# ifscrn 2
# minbem 3
# maxbem 3
# radius 2.096000 1.576000 1.172000 1.172000 1.172000 1.172000
#end
#task dft energy ignore
#================================================================================
#
#
#
#
#
#
# Northwest Computational Chemistry Package (NWChem) 6.5
# ------------------------------------------------------
#
#
# Environmental Molecular Sciences Laboratory
# Pacific Northwest National Laboratory
# Richland, WA 99352
#
# Copyright (c) 1994-2013
# 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 = gorgon
# program = /home/bylaska/bin/nwchem
# date = Mon Oct 12 23:37:42 2015
#
# compiled = Mon_Oct_12_14:32:37_2015
# source = /home/bylaska/nwchem-releases/nwchem
# nwchem branch = Development
# nwchem revision = 27694
# ga revision = 10588
# input = /home/bylaska/SNWC/tntjob_26846/dft-H4C1O1-27076-2015-10-13-6:37:35.nw
# prefix = dft-b3lyp-H4C1O1-26846.
# data base = /home/bylaska/SNWC/tntjob_26846/dft-b3lyp-H4C1O1-26846.db
# status = startup
# nproc = 2
# time left = -1s
#
#
#
# Memory information
# ------------------
#
# heap = 62259198 doubles = 475.0 Mbytes
# stack = 62259195 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/SNWC/tntjob_26846
# 0 scratch = .
#
#
#
#
# NWChem Input Module
# -------------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
# --------------------------------------------------------------------------------
#
# Scaling coordinates for geometry "geometry" by 1.889725989
# (inverse scale = 0.529177249)
#
#
# ------
# auto-z
# ------
#
#
# Geometry "geometry" -> ""
# -------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -0.66389000 -0.04235833 -0.01122278
# 2 O 8.0000 0.75175000 -0.05661833 -0.01499278
# 3 H 1.0000 -1.02401000 0.68217167 -0.74572278
# 4 H 1.0000 -1.02401000 0.22359167 0.98562722
# 5 H 1.0000 -1.02973000 -1.03754833 -0.27481278
# 6 H 1.0000 1.04709000 0.83888167 0.22218722
#
# Atomic Mass
# -----------
#
# C 12.000000
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 40.3677279578
#
# 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 1.41572
# 2 Stretch 1 3 1.09276
# 3 Stretch 1 4 1.09276
# 4 Stretch 1 5 1.09258
# 5 Stretch 2 6 0.97232
# 6 Bend 1 2 6 107.08594
# 7 Bend 2 1 3 109.53740
# 8 Bend 2 1 4 109.53687
# 9 Bend 2 1 5 108.96596
# 10 Bend 3 1 4 110.07135
# 11 Bend 3 1 5 109.35512
# 12 Bend 4 1 5 109.35468
# 13 Torsion 3 1 2 6 60.40852
# 14 Torsion 4 1 2 6 -60.41002
# 15 Torsion 5 1 2 6 179.99967
#
#
# XYZ format geometry
# -------------------
# 6
# geometry
# C -0.66389000 -0.04235833 -0.01122278
# O 0.75175000 -0.05661833 -0.01499278
# H -1.02401000 0.68217167 -0.74572278
# H -1.02401000 0.22359167 0.98562722
# H -1.02973000 -1.03754833 -0.27481278
# H 1.04709000 0.83888167 0.22218722
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 O | 1 C | 2.67532 | 1.41572
# 3 H | 1 C | 2.06501 | 1.09276
# 4 H | 1 C | 2.06502 | 1.09276
# 5 H | 1 C | 2.06467 | 1.09258
# 6 H | 2 O | 1.83741 | 0.97232
# ------------------------------------------------------------------------------
# number of included internuclear distances: 5
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 2 O | 1 C | 3 H | 109.54
# 2 O | 1 C | 4 H | 109.54
# 2 O | 1 C | 5 H | 108.97
# 3 H | 1 C | 4 H | 110.07
# 3 H | 1 C | 5 H | 109.36
# 4 H | 1 C | 5 H | 109.35
# 1 C | 2 O | 6 H | 107.09
# ------------------------------------------------------------------------------
# number of included internuclear angles: 7
# ==============================================================================
#
#
#
#
#
# Summary of "ao basis" -> "" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# * 6-311++G(2d,2p) on all atoms
#
#
#
# Deleted DRIVER restart files
#
#
#
# NWChem Geometry Optimization
# ----------------------------
#
#
# maximum gradient threshold (gmax) = 0.000450
# rms gradient threshold (grms) = 0.000300
# maximum cartesian step threshold (xmax) = 0.001800
# rms cartesian step threshold (xrms) = 0.001200
# fixed trust radius (trust) = 0.300000
# maximum step size to saddle (sadstp) = 0.100000
# energy precision (eprec) = 5.0D-06
# maximum number of steps (nptopt) = 50
# initial hessian option (inhess) = 0
# line search option (linopt) = 1
# hessian update option (modupd) = 1
# saddle point option (modsad) = 0
# initial eigen-mode to follow (moddir) = 0
# initial variable to follow (vardir) = 0
# follow first negative mode (firstneg) = T
# apply conjugacy (opcg) = F
# source of zmatrix = autoz
#
#
# -------------------
# Energy Minimization
# -------------------
#
#
# Names of Z-matrix variables
# 1 2 3 4 5
# 6 7 8 9 10
# 11 12 13 14 15
#
# Variables with the same non-blank name are constrained to be equal
#
#
# Using diagonal initial Hessian
# Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
#
# --------
# Step 0
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -0.66389000 -0.04235833 -0.01122278
# 2 O 8.0000 0.75175000 -0.05661833 -0.01499278
# 3 H 1.0000 -1.02401000 0.68217167 -0.74572278
# 4 H 1.0000 -1.02401000 0.22359167 0.98562722
# 5 H 1.0000 -1.02973000 -1.03754833 -0.27481278
# 6 H 1.0000 1.04709000 0.83888167 0.22218722
#
# Atomic Mass
# -----------
#
# C 12.000000
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 40.3677279578
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.0000000000 0.0000000000 0.0000000000
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
# Basis "ao basis" -> "ao basis" (cartesian)
# -----
# C (Carbon)
# ----------
# Exponent Coefficients
# -------------- ---------------------------------------------------------
# 1 S 4.56324000E+03 0.001967
# 1 S 6.82024000E+02 0.015231
# 1 S 1.54973000E+02 0.076127
# 1 S 4.44553000E+01 0.260801
# 1 S 1.30290000E+01 0.616462
# 1 S 1.82773000E+00 0.221006
#
# 2 S 2.09642000E+01 0.114660
# 2 S 4.80331000E+00 0.919999
# 2 S 1.45933000E+00 -0.003031
#
# 3 P 2.09642000E+01 0.040249
# 3 P 4.80331000E+00 0.237594
# 3 P 1.45933000E+00 0.815854
#
# 4 S 4.83456000E-01 1.000000
#
# 5 P 4.83456000E-01 1.000000
#
# 6 S 1.45585000E-01 1.000000
#
# 7 P 1.45585000E-01 1.000000
#
# 8 S 4.38000000E-02 1.000000
#
# 9 P 4.38000000E-02 1.000000
#
# 10 D 1.25200000E+00 1.000000
#
# 11 D 3.13000000E-01 1.000000
#
# 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
#
# H (Hydrogen)
# ------------
# Exponent Coefficients
# -------------- ---------------------------------------------------------
# 1 S 3.38650000E+01 0.025494
# 1 S 5.09479000E+00 0.190373
# 1 S 1.15879000E+00 0.852161
#
# 2 S 3.25840000E-01 1.000000
#
# 3 S 1.02741000E-01 1.000000
#
# 4 S 3.60000000E-02 1.000000
#
# 5 P 1.50000000E+00 1.000000
#
# 6 P 3.75000000E-01 1.000000
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# O 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# O 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: -114.44617625
#
# Non-variational initial energy
# ------------------------------
#
# Total energy = -115.323862
# 1-e energy = -234.842702
# 2-e energy = 79.151112
# HOMO = -0.379154
# LUMO = 0.021462
#
# Time after variat. SCF: 0.5
# Time prior to 1st pass: 0.5
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256062
# Stack Space remaining (MW): 62.26 62258508
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -115.7242742977 -1.56D+02 6.80D-03 6.25D-01 2.4
# d= 0,ls=0.0,diis 2 -115.7151315483 9.14D-03 4.13D-03 6.17D-01 4.3
# d= 0,ls=0.0,diis 3 -115.7629625622 -4.78D-02 1.02D-03 9.41D-02 6.2
# d= 0,ls=0.0,diis 4 -115.7702603201 -7.30D-03 1.90D-04 1.21D-03 8.2
# d= 0,ls=0.0,diis 5 -115.7703704950 -1.10D-04 6.15D-05 1.61D-04 10.1
# Resetting Diis
# d= 0,ls=0.0,diis 6 -115.7703886988 -1.82D-05 9.83D-06 3.91D-06 12.1
# d= 0,ls=0.0,diis 7 -115.7703891129 -4.14D-07 2.14D-06 4.76D-08 14.0
#
#
# Total DFT energy = -115.770389112889
# One electron energy = -237.089585004905
# Coulomb energy = 96.466194679361
# Exchange-Corr. energy = -15.514726745104
# Nuclear repulsion energy = 40.367727957759
#
# Numeric. integr. density = 17.999999270778
#
# Total iterative time = 13.5s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.913238D+01
# MO Center= 7.5D-01, -5.6D-02, -1.5D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552672 2 O s 31 0.463526 2 O s
#
# Vector 2 Occ=2.000000D+00 E=-1.021618D+01
# MO Center= -6.6D-01, -4.2D-02, -1.1D-02, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565231 1 C s 2 0.453268 1 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.025824D+00
# MO Center= 5.5D-01, 8.5D-02, 2.2D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.520540 2 O s 39 0.305819 2 O s
# 31 -0.173335 2 O s
#
# Vector 4 Occ=2.000000D+00 E=-6.859998D-01
# MO Center= -4.5D-01, -1.0D-02, -2.8D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.426631 1 C s 10 0.174258 1 C s
# 35 -0.162492 2 O s 2 -0.150905 1 C s
#
# Vector 5 Occ=2.000000D+00 E=-5.127166D-01
# MO Center= 1.3D-01, 1.4D-01, 3.7D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.231790 2 O py 90 0.183398 6 H s
# 36 0.164277 2 O px 33 0.161594 2 O py
# 7 -0.152154 1 C px
#
# Vector 6 Occ=2.000000D+00 E=-4.490825D-01
# MO Center= -4.9D-01, 1.3D-01, 3.4D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.263930 1 C pz 5 0.187102 1 C pz
# 38 0.176541 2 O pz 60 -0.173728 3 H s
# 70 0.173730 4 H s
#
# Vector 7 Occ=2.000000D+00 E=-4.351902D-01
# MO Center= -2.1D-01, -3.0D-01, -7.9D-02, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.245500 2 O px 80 0.206346 5 H s
# 8 -0.197359 1 C py 40 0.186366 2 O px
# 7 -0.172162 1 C px 32 0.166087 2 O px
#
# Vector 8 Occ=2.000000D+00 E=-3.444378D-01
# MO Center= 1.3D-01, -1.3D-01, -3.5D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.253039 2 O py 39 -0.232391 2 O s
# 41 0.195096 2 O py 33 0.176584 2 O py
# 8 -0.168445 1 C py 36 -0.165347 2 O px
# 80 0.161718 5 H s
#
# Vector 9 Occ=2.000000D+00 E=-2.817953D-01
# MO Center= 3.5D-01, 4.2D-02, 1.1D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.384399 2 O pz 42 0.356441 2 O pz
# 34 0.264355 2 O pz
#
# Vector 10 Occ=0.000000D+00 E=-1.379668D-02
# MO Center= 2.3D-01, 1.1D+00, 2.9D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.006191 1 C s 62 -0.972536 3 H s
# 72 -0.972529 4 H s 92 -0.860854 6 H s
# 82 -0.706635 5 H s 10 0.572241 1 C s
# 91 -0.461658 6 H s 81 -0.337267 5 H s
# 61 -0.306360 3 H s 71 -0.306361 4 H s
#
# Vector 11 Occ=0.000000D+00 E= 1.009327D-02
# MO Center= -1.1D+00, 7.8D-03, 2.1D-03, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.985573 1 C s 82 -1.453670 5 H s
# 43 -1.074845 2 O s 62 -1.067258 3 H s
# 72 -1.067260 4 H s 92 1.001864 6 H s
# 91 0.338542 6 H s 10 0.333172 1 C s
# 81 -0.180905 5 H s 11 0.172486 1 C px
#
# Vector 12 Occ=0.000000D+00 E= 3.186287D-02
# MO Center= -1.3D+00, 9.9D-01, 2.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.360707 3 H s 72 -3.360686 4 H s
# 17 1.143409 1 C pz 16 -0.302858 1 C py
#
# Vector 13 Occ=0.000000D+00 E= 3.719523D-02
# MO Center= -1.2D+00, -1.2D+00, -3.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.439352 5 H s 62 -1.649219 3 H s
# 72 -1.649281 4 H s 16 0.827664 1 C py
# 15 0.500582 1 C px 43 -0.335833 2 O s
# 14 0.295550 1 C s 10 0.277792 1 C s
# 91 -0.270912 6 H s 17 0.219233 1 C pz
#
# Vector 14 Occ=0.000000D+00 E= 6.930707D-02
# MO Center= -6.3D-02, 2.7D-01, 7.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 2.783102 6 H s 15 -2.354805 1 C px
# 14 -1.677862 1 C s 43 1.640688 2 O s
# 62 -1.613831 3 H s 72 -1.613806 4 H s
# 82 1.500926 5 H s 10 -0.611391 1 C s
# 44 -0.596285 2 O px 16 0.582789 1 C py
#
# Vector 15 Occ=0.000000D+00 E= 8.324349D-02
# MO Center= 6.6D-02, 9.1D-01, 2.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 4.123361 5 H s 16 3.776114 1 C py
# 14 3.443528 1 C s 62 -2.682293 3 H s
# 72 -2.682457 4 H s 92 -1.707328 6 H s
# 43 -1.567009 2 O s 91 1.133336 6 H s
# 17 1.000255 1 C pz 81 0.941499 5 H s
#
# Vector 16 Occ=0.000000D+00 E= 9.986066D-02
# MO Center= -7.3D-01, -7.5D-01, -2.0D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 4.531916 3 H s 72 -4.531673 4 H s
# 17 4.117924 1 C pz 61 1.221306 3 H s
# 71 -1.221244 4 H s 16 -1.090809 1 C py
# 46 -0.524829 2 O pz 13 0.245831 1 C pz
#
# Vector 17 Occ=0.000000D+00 E= 1.184344D-01
# MO Center= -1.6D+00, -6.7D-02, -1.8D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.001936 1 C s 82 -4.577866 5 H s
# 62 -2.672285 3 H s 72 -2.672426 4 H s
# 43 -1.829893 2 O s 81 -1.350288 5 H s
# 16 -1.192253 1 C py 15 -1.166354 1 C px
# 10 -0.803109 1 C s 44 0.550533 2 O px
#
# Vector 18 Occ=0.000000D+00 E= 1.591248D-01
# MO Center= 1.3D-01, 4.1D-01, 1.1D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.701927 1 C s 91 -2.006615 6 H s
# 81 1.680032 5 H s 10 -1.349574 1 C s
# 39 1.327734 2 O s 92 1.265680 6 H s
# 62 -0.919627 3 H s 72 -0.919608 4 H s
# 12 0.878336 1 C py 16 0.741875 1 C py
#
# Vector 19 Occ=0.000000D+00 E= 1.751574D-01
# MO Center= -1.0D+00, 7.0D-01, 1.9D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.319717 3 H s 72 -3.319992 4 H s
# 61 -2.202519 3 H s 71 2.202771 4 H s
# 13 -1.797153 1 C pz 17 1.119584 1 C pz
# 12 0.475884 1 C py 46 0.459622 2 O pz
# 60 -0.457569 3 H s 70 0.457606 4 H s
#
# Vector 20 Occ=0.000000D+00 E= 1.774237D-01
# MO Center= -4.2D-02, -2.1D-01, -5.5D-02, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.018087 1 C s 14 4.141511 1 C s
# 82 -3.024734 5 H s 43 -2.751817 2 O s
# 61 -1.847989 3 H s 71 -1.847609 4 H s
# 91 1.570321 6 H s 44 1.550986 2 O px
# 12 1.337595 1 C py 92 -1.318415 6 H s
#
# Vector 21 Occ=0.000000D+00 E= 1.824521D-01
# MO Center= -7.6D-02, -5.2D-01, -1.4D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.637130 1 C s 10 4.653583 1 C s
# 82 3.441087 5 H s 62 -2.712503 3 H s
# 72 -2.712407 4 H s 43 -2.573235 2 O s
# 16 2.558201 1 C py 81 -2.300516 5 H s
# 44 1.652979 2 O px 6 -1.130567 1 C s
#
# Vector 22 Occ=0.000000D+00 E= 2.028929D-01
# MO Center= 6.9D-02, -1.9D-01, -5.1D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.507248 1 C s 43 -3.490260 2 O s
# 91 2.735655 6 H s 10 1.894837 1 C s
# 82 -1.871405 5 H s 81 -1.536737 5 H s
# 39 1.523219 2 O s 11 -1.407930 1 C px
# 61 -1.219964 3 H s 71 -1.219873 4 H s
#
# Vector 23 Occ=0.000000D+00 E= 2.073847D-01
# MO Center= 5.0D-01, -2.0D-02, -5.4D-03, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 2.129442 3 H s 72 -2.129438 4 H s
# 17 1.994380 1 C pz 46 -1.822526 2 O pz
# 42 0.541628 2 O pz 16 -0.528246 1 C py
# 45 0.482698 2 O py 61 -0.395987 3 H s
# 71 0.396066 4 H s 60 0.210476 3 H s
#
# Vector 24 Occ=0.000000D+00 E= 2.417178D-01
# MO Center= 5.5D-01, 5.4D-02, 1.4D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.702130 1 C s 91 -5.155313 6 H s
# 43 3.610746 2 O s 45 3.507051 2 O py
# 61 -2.425482 3 H s 71 -2.425528 4 H s
# 10 1.955974 1 C s 92 -1.775990 6 H s
# 44 1.002470 2 O px 46 0.928842 2 O pz
#
# Vector 25 Occ=0.000000D+00 E= 2.637561D-01
# MO Center= -3.2D-01, 7.2D-03, 1.9D-03, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.007479 1 C s 81 -2.952605 5 H s
# 61 -2.776827 3 H s 71 -2.776879 4 H s
# 43 2.364836 2 O s 62 -2.224688 3 H s
# 72 -2.224689 4 H s 15 -1.957250 1 C px
# 44 -1.934347 2 O px 92 1.515872 6 H s
#
# Vector 26 Occ=0.000000D+00 E= 3.294376D-01
# MO Center= 1.9D-01, -3.6D-01, -9.6D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.514794 1 C s 43 -11.566867 2 O s
# 10 7.745299 1 C s 82 -2.727974 5 H s
# 44 2.503217 2 O px 91 2.360163 6 H s
# 81 -1.967945 5 H s 11 1.821829 1 C px
# 39 1.592784 2 O s 61 -1.502238 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 4.159409D-01
# MO Center= -6.2D-01, 3.5D-01, 9.3D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 -2.442112 1 C py 10 2.314429 1 C s
# 81 -2.228207 5 H s 82 -1.744966 5 H s
# 80 1.280612 5 H s 92 1.029106 6 H s
# 12 0.974404 1 C py 39 -0.972086 2 O s
# 61 0.895184 3 H s 71 0.895526 4 H s
#
# Vector 28 Occ=0.000000D+00 E= 4.222121D-01
# MO Center= -7.8D-01, -2.7D-01, -7.3D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.132082 1 C pz 61 1.759511 3 H s
# 71 -1.759329 4 H s 62 1.346004 3 H s
# 72 -1.345790 4 H s 60 -1.117058 3 H s
# 70 1.116940 4 H s 13 -0.824404 1 C pz
# 16 -0.564989 1 C py 46 -0.428329 2 O pz
#
# Vector 29 Occ=0.000000D+00 E= 5.024513D-01
# MO Center= 3.8D-01, 3.8D-01, 1.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.282292 1 C s 91 -5.252416 6 H s
# 14 3.688481 1 C s 61 -1.971014 3 H s
# 71 -1.971008 4 H s 12 1.930408 1 C py
# 45 1.858954 2 O py 81 1.844174 5 H s
# 90 1.606173 6 H s 6 -1.490829 1 C s
#
#
# center of mass
# --------------
# x = 0.11865695 y = -0.04137918 z = -0.01095953
#
# moments of inertia (a.u.)
# ------------------
# 14.428545771245 -2.599536310519 -0.688772555211
# -2.599536310519 71.987433843807 -0.713626689272
# -0.688772555211 -0.713626689272 74.492818960433
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
#
# 1 1 0 0 -0.403058 -0.201529 -0.201529 -0.000000
# 1 0 1 0 0.546047 0.273024 0.273024 0.000000
# 1 0 0 1 0.144622 0.072311 0.072311 0.000000
#
# 2 2 0 0 -10.211555 -25.495587 -25.495587 40.779620
# 2 1 1 0 1.602997 -0.711729 -0.711729 3.026454
# 2 1 0 1 0.424573 -0.188576 -0.188576 0.801725
# 2 0 2 0 -8.929998 -8.628844 -8.628844 8.327689
# 2 0 1 1 0.383641 -0.152485 -0.152485 0.688611
# 2 0 0 2 -10.276875 -8.093505 -8.093505 5.910135
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.254570 -0.080046 -0.021208 0.002193 -0.003546 -0.000942
# 2 O 1.420602 -0.106993 -0.028332 -0.011138 -0.007673 -0.002032
# 3 H -1.935098 1.289118 -1.409212 0.005511 0.001304 -0.000542
# 4 H -1.935098 0.422527 1.862565 0.005512 0.000864 0.001118
# 5 H -1.945908 -1.960682 -0.519321 -0.003165 -0.002835 -0.000750
# 6 H 1.978713 1.585256 0.419873 0.001087 0.011886 0.003148
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 6.83 |
# ----------------------------------------
# | WALL | 0.01 | 6.83 |
# ----------------------------------------
#
#@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
#@ ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 0 -115.77038911 0.0D+00 0.01204 0.00470 0.00000 0.00000 23.7
#
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.41572 -0.01010
# 2 Stretch 1 3 1.09276 -0.00059
# 3 Stretch 1 4 1.09276 -0.00059
# 4 Stretch 1 5 1.09258 0.00382
# 5 Stretch 2 6 0.97232 0.01204
# 6 Bend 1 2 6 107.08594 -0.00262
# 7 Bend 2 1 3 109.53740 -0.00431
# 8 Bend 2 1 4 109.53687 -0.00431
# 9 Bend 2 1 5 108.96596 0.00358
# 10 Bend 3 1 4 110.07135 0.00226
# 11 Bend 3 1 5 109.35512 0.00141
# 12 Bend 4 1 5 109.35468 0.00141
# 13 Torsion 3 1 2 6 60.40852 -0.00130
# 14 Torsion 4 1 2 6 -60.41002 0.00130
# 15 Torsion 5 1 2 6 179.99967 0.00000
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# O 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
# Time after variat. SCF: 23.7
# Time prior to 1st pass: 23.7
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256062
# Stack Space remaining (MW): 62.26 62258508
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -115.7707422229 -1.56D+02 6.65D-04 4.31D-03 25.7
# d= 0,ls=0.0,diis 2 -115.7712379864 -4.96D-04 1.02D-04 1.27D-04 27.6
# d= 0,ls=0.0,diis 3 -115.7712380911 -1.05D-07 5.34D-05 1.56D-04 29.6
# d= 0,ls=0.0,diis 4 -115.7712502519 -1.22D-05 1.18D-05 9.97D-06 31.5
# d= 0,ls=0.0,diis 5 -115.7712510769 -8.25D-07 2.70D-06 1.47D-07 33.5
#
#
# Total DFT energy = -115.771251076878
# One electron energy = -236.734995882194
# Coulomb energy = 96.285315777016
# Exchange-Corr. energy = -15.515883443426
# Nuclear repulsion energy = 40.194312471727
#
# Numeric. integr. density = 18.000001242151
#
# Total iterative time = 9.7s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.913243D+01
# MO Center= 7.7D-01, -5.3D-02, -1.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552672 2 O s 31 0.463515 2 O s
#
# Vector 2 Occ=2.000000D+00 E=-1.021712D+01
# MO Center= -6.6D-01, -2.8D-02, -7.3D-03, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565237 1 C s 2 0.453282 1 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.024521D+00
# MO Center= 5.9D-01, 9.4D-02, 2.5D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.522140 2 O s 39 0.310793 2 O s
# 31 -0.174132 2 O s
#
# Vector 4 Occ=2.000000D+00 E=-6.902709D-01
# MO Center= -4.6D-01, -7.0D-03, -1.9D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.427095 1 C s 10 0.175913 1 C s
# 2 -0.151574 1 C s 35 -0.151588 2 O s
#
# Vector 5 Occ=2.000000D+00 E=-5.145619D-01
# MO Center= 1.2D-01, 1.4D-01, 3.7D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.224811 2 O py 90 0.184161 6 H s
# 36 0.175062 2 O px 7 -0.159705 1 C px
# 33 0.157639 2 O py
#
# Vector 6 Occ=2.000000D+00 E=-4.452148D-01
# MO Center= -5.1D-01, 1.4D-01, 3.6D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.264497 1 C pz 5 0.187998 1 C pz
# 60 -0.176498 3 H s 70 0.176499 4 H s
# 38 0.174028 2 O pz
#
# Vector 7 Occ=2.000000D+00 E=-4.324291D-01
# MO Center= -2.0D-01, -2.8D-01, -7.5D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.240866 2 O px 80 0.205271 5 H s
# 8 -0.202966 1 C py 40 0.185162 2 O px
# 7 -0.164882 1 C px 32 0.162592 2 O px
#
# Vector 8 Occ=2.000000D+00 E=-3.464186D-01
# MO Center= 1.5D-01, -1.4D-01, -3.6D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.258203 2 O py 39 -0.238301 2 O s
# 41 0.197584 2 O py 33 0.180828 2 O py
# 8 -0.167092 1 C py 80 0.162940 5 H s
# 36 -0.157767 2 O px 35 -0.153321 2 O s
#
# Vector 9 Occ=2.000000D+00 E=-2.846910D-01
# MO Center= 3.6D-01, 4.4D-02, 1.2D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.384889 2 O pz 42 0.355376 2 O pz
# 34 0.264741 2 O pz
#
# Vector 10 Occ=0.000000D+00 E=-1.244628D-02
# MO Center= 1.5D-01, 1.0D+00, 2.8D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.141704 1 C s 62 -1.012230 3 H s
# 72 -1.012221 4 H s 92 -0.850687 6 H s
# 82 -0.777081 5 H s 10 0.583444 1 C s
# 91 -0.414631 6 H s 81 -0.362066 5 H s
# 61 -0.309793 3 H s 71 -0.309792 4 H s
#
# Vector 11 Occ=0.000000D+00 E= 9.624065D-03
# MO Center= -9.5D-01, 1.3D-01, 3.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.834720 1 C s 82 -1.282387 5 H s
# 43 -1.103891 2 O s 62 -1.060344 3 H s
# 72 -1.060360 4 H s 92 1.001124 6 H s
# 10 0.359719 1 C s 91 0.353577 6 H s
# 11 0.183838 1 C px 45 -0.163178 2 O py
#
# Vector 12 Occ=0.000000D+00 E= 3.227191D-02
# MO Center= -1.4D+00, 9.6D-01, 2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.372334 3 H s 72 -3.372326 4 H s
# 17 1.138841 1 C pz 16 -0.301643 1 C py
#
# Vector 13 Occ=0.000000D+00 E= 3.714739D-02
# MO Center= -1.2D+00, -1.3D+00, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.531145 5 H s 62 -1.585601 3 H s
# 72 -1.585635 4 H s 16 0.821834 1 C py
# 15 0.410068 1 C px 91 -0.295933 6 H s
# 10 0.255621 1 C s 17 0.217686 1 C pz
# 43 -0.205092 2 O s 44 0.176410 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 6.987931D-02
# MO Center= 4.0D-02, 3.4D-01, 9.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 2.860601 6 H s 15 -2.465540 1 C px
# 43 1.718411 2 O s 14 -1.705584 1 C s
# 62 -1.487871 3 H s 72 -1.487814 4 H s
# 82 1.209213 5 H s 44 -0.620713 2 O px
# 10 -0.616698 1 C s 16 0.354817 1 C py
#
# Vector 15 Occ=0.000000D+00 E= 8.387926D-02
# MO Center= -9.1D-02, 8.2D-01, 2.2D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 4.291439 5 H s 16 3.772624 1 C py
# 14 2.933665 1 C s 62 -2.735501 3 H s
# 72 -2.735631 4 H s 92 -1.398245 6 H s
# 43 -1.320219 2 O s 91 1.137062 6 H s
# 17 0.999308 1 C pz 81 0.968435 5 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.014144D-01
# MO Center= -7.1D-01, -7.0D-01, -1.9D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 4.623512 3 H s 72 -4.623387 4 H s
# 17 4.153195 1 C pz 61 1.209857 3 H s
# 71 -1.209816 4 H s 16 -1.100106 1 C py
# 46 -0.519926 2 O pz 13 0.218247 1 C pz
#
# Vector 17 Occ=0.000000D+00 E= 1.177358D-01
# MO Center= -1.6D+00, -4.9D-02, -1.3D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.247853 1 C s 82 -4.456889 5 H s
# 62 -2.759078 3 H s 72 -2.759153 4 H s
# 43 -1.992243 2 O s 81 -1.339664 5 H s
# 16 -1.097185 1 C py 15 -1.079962 1 C px
# 10 -0.811315 1 C s 61 -0.567961 3 H s
#
# Vector 18 Occ=0.000000D+00 E= 1.612440D-01
# MO Center= 3.2D-01, 5.8D-01, 1.5D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 -2.053168 6 H s 14 2.003590 1 C s
# 10 -1.550072 1 C s 39 1.546945 2 O s
# 81 1.428155 5 H s 92 1.379574 6 H s
# 62 -0.871149 3 H s 72 -0.871247 4 H s
# 16 0.702106 1 C py 12 0.680564 1 C py
#
# Vector 19 Occ=0.000000D+00 E= 1.755994D-01
# MO Center= -6.6D-01, -5.7D-01, -1.5D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.886555 5 H s 10 -2.818071 1 C s
# 14 -2.682652 1 C s 12 -1.550821 1 C py
# 61 1.548151 3 H s 71 1.548347 4 H s
# 81 -1.506759 5 H s 43 1.285479 2 O s
# 62 -1.266930 3 H s 72 -1.267234 4 H s
#
# Vector 20 Occ=0.000000D+00 E= 1.762084D-01
# MO Center= -1.1D+00, 6.8D-01, 1.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.262446 3 H s 72 -3.262411 4 H s
# 61 -2.253529 3 H s 71 2.253343 4 H s
# 13 -1.782856 1 C pz 17 1.063927 1 C pz
# 12 0.472275 1 C py 60 -0.444536 3 H s
# 70 0.444525 4 H s 46 0.416681 2 O pz
#
# Vector 21 Occ=0.000000D+00 E= 1.845006D-01
# MO Center= 5.7D-01, -3.9D-01, -1.0D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.846757 1 C s 10 5.576302 1 C s
# 43 -3.022913 2 O s 82 2.414074 5 H s
# 16 2.220692 1 C py 62 -2.228785 3 H s
# 72 -2.228661 4 H s 44 2.034475 2 O px
# 81 -1.920202 5 H s 6 -1.316713 1 C s
#
# Vector 22 Occ=0.000000D+00 E= 2.023591D-01
# MO Center= 2.6D-02, -1.2D-01, -3.1D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -3.947469 2 O s 14 3.817107 1 C s
# 91 3.227139 6 H s 10 2.750244 1 C s
# 82 -2.255264 5 H s 61 -1.489220 3 H s
# 71 -1.489166 4 H s 81 -1.351026 5 H s
# 11 -1.326550 1 C px 45 -1.274830 2 O py
#
# Vector 23 Occ=0.000000D+00 E= 2.092035D-01
# MO Center= 5.4D-01, -5.1D-02, -1.3D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 2.229259 3 H s 72 -2.229265 4 H s
# 17 2.146532 1 C pz 46 -1.877438 2 O pz
# 16 -0.568526 1 C py 42 0.544993 2 O pz
# 45 0.497218 2 O py 13 0.319114 1 C pz
# 60 0.241217 3 H s 70 -0.241211 4 H s
#
# Vector 24 Occ=0.000000D+00 E= 2.396164D-01
# MO Center= 3.8D-01, 1.1D-01, 2.9D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.835539 1 C s 91 -5.362525 6 H s
# 43 3.687516 2 O s 45 3.373221 2 O py
# 61 -2.693571 3 H s 71 -2.693625 4 H s
# 10 2.546688 1 C s 92 -1.524604 6 H s
# 62 -1.165935 3 H s 72 -1.166080 4 H s
#
# Vector 25 Occ=0.000000D+00 E= 2.623256D-01
# MO Center= -1.7D-01, -8.0D-02, -2.1D-02, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.668740 1 C s 81 -3.209558 5 H s
# 61 -2.443620 3 H s 71 -2.443636 4 H s
# 62 -2.170971 3 H s 72 -2.170982 4 H s
# 15 -2.079897 1 C px 44 -1.980032 2 O px
# 92 1.690139 6 H s 10 1.623320 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 3.273017D-01
# MO Center= 2.0D-01, -3.5D-01, -9.3D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.463337 1 C s 43 -11.911245 2 O s
# 10 7.758957 1 C s 82 -2.791075 5 H s
# 91 2.680422 6 H s 44 2.530437 2 O px
# 81 -2.012599 5 H s 39 1.811471 2 O s
# 11 1.712749 1 C px 61 -1.453424 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 4.147179D-01
# MO Center= -6.7D-01, 3.7D-01, 9.8D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 2.411341 1 C py 81 2.126652 5 H s
# 10 -1.883202 1 C s 82 1.665595 5 H s
# 80 -1.301371 5 H s 14 1.248532 1 C s
# 12 -1.015197 1 C py 61 -0.999255 3 H s
# 71 -0.999413 4 H s 92 -0.915054 6 H s
#
# Vector 28 Occ=0.000000D+00 E= 4.224476D-01
# MO Center= -7.7D-01, -2.3D-01, -6.0D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.083688 1 C pz 61 1.821635 3 H s
# 71 -1.821545 4 H s 62 1.273010 3 H s
# 72 -1.272913 4 H s 60 -1.095117 3 H s
# 70 1.095064 4 H s 13 -0.748559 1 C pz
# 16 -0.552021 1 C py 46 -0.428208 2 O pz
#
# Vector 29 Occ=0.000000D+00 E= 5.103395D-01
# MO Center= 2.6D-01, 3.1D-01, 8.2D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.872995 1 C s 91 -5.009555 6 H s
# 14 4.471949 1 C s 61 -2.214541 3 H s
# 71 -2.214501 4 H s 12 2.066967 1 C py
# 82 -1.959855 5 H s 45 1.781444 2 O py
# 6 -1.707284 1 C s 81 1.651014 5 H s
#
#
# center of mass
# --------------
# x = 0.13036059 y = -0.02862873 z = -0.00758192
#
# moments of inertia (a.u.)
# ------------------
# 14.061866534915 -2.027489855665 -0.537122251279
# -2.027489855665 73.717991572999 -0.658720014356
# -0.537122251279 -0.658720014356 76.030625649557
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
#
# 1 1 0 0 -0.404745 -0.289982 -0.289982 0.175219
# 1 0 1 0 0.541778 0.177387 0.177387 0.187003
# 1 0 0 1 0.143492 0.046978 0.046978 0.049537
#
# 2 2 0 0 -10.027392 -26.051690 -26.051690 42.075988
# 2 1 1 0 1.577484 -0.533837 -0.533837 2.645158
# 2 1 0 1 0.417809 -0.141425 -0.141425 0.700658
# 2 0 2 0 -9.006560 -8.530629 -8.530629 8.054699
# 2 0 1 1 0.366588 -0.134374 -0.134374 0.635336
# 2 0 0 2 -10.293562 -8.058864 -8.058864 5.824166
#
# Line search:
# step= 1.00 grad=-2.0D-03 hess= 1.2D-03 energy= -115.771251 mode=downhill
# new step= 0.86 predicted energy= -115.771273
#
# --------
# Step 1
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -0.66439905 -0.02967385 -0.00786108
# 2 O 8.0000 0.76358635 -0.05348796 -0.01416469
# 3 H 1.0000 -1.05928696 0.67836335 -0.74173611
# 4 H 1.0000 -1.05929019 0.22225576 0.98027844
# 5 H 1.0000 -1.00405919 -1.02833146 -0.27237197
# 6 H 1.0000 1.08064904 0.81899416 0.21691875
#
# Atomic Mass
# -----------
#
# C 12.000000
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 40.2168051786
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.1517623262 0.1612598051 0.0427174638
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# O 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
# Time after variat. SCF: 33.8
# Time prior to 1st pass: 33.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256062
# Stack Space remaining (MW): 62.26 62258508
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -115.7712623204 -1.56D+02 8.95D-05 7.87D-05 35.7
# d= 0,ls=0.0,diis 2 -115.7712713370 -9.02D-06 1.36D-05 2.23D-06 37.7
# d= 0,ls=0.0,diis 3 -115.7712713338 3.19D-09 7.23D-06 2.84D-06 39.6
#
#
# Total DFT energy = -115.771271333802
# One electron energy = -236.785430834312
# Coulomb energy = 96.313562078516
# Exchange-Corr. energy = -15.516207756583
# Nuclear repulsion energy = 40.216805178577
#
# Numeric. integr. density = 18.000001622238
#
# Total iterative time = 5.9s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.913230D+01
# MO Center= 7.6D-01, -5.3D-02, -1.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552672 2 O s 31 0.463517 2 O s
#
# Vector 2 Occ=2.000000D+00 E=-1.021695D+01
# MO Center= -6.6D-01, -3.0D-02, -7.9D-03, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565236 1 C s 2 0.453280 1 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.024603D+00
# MO Center= 5.8D-01, 9.3D-02, 2.5D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.521934 2 O s 39 0.310109 2 O s
# 31 -0.174025 2 O s
#
# Vector 4 Occ=2.000000D+00 E=-6.896867D-01
# MO Center= -4.6D-01, -7.5D-03, -2.0D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.427033 1 C s 10 0.175672 1 C s
# 35 -0.153041 2 O s 2 -0.151487 1 C s
#
# Vector 5 Occ=2.000000D+00 E=-5.142546D-01
# MO Center= 1.2D-01, 1.4D-01, 3.7D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.225755 2 O py 90 0.184069 6 H s
# 36 0.173677 2 O px 7 -0.158738 1 C px
# 33 0.158170 2 O py
#
# Vector 6 Occ=2.000000D+00 E=-4.457036D-01
# MO Center= -5.0D-01, 1.3D-01, 3.6D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.264439 1 C pz 5 0.187888 1 C pz
# 60 -0.176135 3 H s 70 0.176136 4 H s
# 38 0.174301 2 O pz
#
# Vector 7 Occ=2.000000D+00 E=-4.327770D-01
# MO Center= -2.0D-01, -2.9D-01, -7.6D-02, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.241459 2 O px 80 0.205458 5 H s
# 8 -0.202278 1 C py 40 0.185307 2 O px
# 7 -0.165831 1 C px 32 0.163036 2 O px
#
# Vector 8 Occ=2.000000D+00 E=-3.461385D-01
# MO Center= 1.5D-01, -1.3D-01, -3.6D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.257532 2 O py 39 -0.237634 2 O s
# 41 0.197250 2 O py 33 0.180271 2 O py
# 8 -0.167204 1 C py 80 0.162742 5 H s
# 36 -0.158846 2 O px 35 -0.152668 2 O s
#
# Vector 9 Occ=2.000000D+00 E=-2.842718D-01
# MO Center= 3.6D-01, 4.4D-02, 1.2D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.384833 2 O pz 42 0.355535 2 O pz
# 34 0.264693 2 O pz
#
# Vector 10 Occ=0.000000D+00 E=-1.261321D-02
# MO Center= 1.6D-01, 1.0D+00, 2.8D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.124172 1 C s 62 -1.006967 3 H s
# 72 -1.006971 4 H s 92 -0.852409 6 H s
# 82 -0.767831 5 H s 10 0.582321 1 C s
# 91 -0.421025 6 H s 81 -0.358816 5 H s
# 61 -0.309359 3 H s 71 -0.309358 4 H s
#
# Vector 11 Occ=0.000000D+00 E= 9.702242D-03
# MO Center= -9.7D-01, 1.1D-01, 2.9D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.854916 1 C s 82 -1.305876 5 H s
# 43 -1.100318 2 O s 62 -1.061199 3 H s
# 72 -1.061230 4 H s 92 1.001672 6 H s
# 10 0.355930 1 C s 91 0.351683 6 H s
# 11 0.182199 1 C px 81 -0.162710 5 H s
#
# Vector 12 Occ=0.000000D+00 E= 3.222350D-02
# MO Center= -1.4D+00, 9.7D-01, 2.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.370245 3 H s 72 -3.370281 4 H s
# 17 1.139159 1 C pz 16 -0.301714 1 C py
#
# Vector 13 Occ=0.000000D+00 E= 3.715488D-02
# MO Center= -1.2D+00, -1.3D+00, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.518733 5 H s 62 -1.593879 3 H s
# 72 -1.593870 4 H s 16 0.822385 1 C py
# 15 0.421778 1 C px 91 -0.292235 6 H s
# 10 0.258444 1 C s 43 -0.222589 2 O s
# 17 0.217825 1 C pz 44 0.177009 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 6.982633D-02
# MO Center= 2.6D-02, 3.3D-01, 8.8D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 2.850935 6 H s 15 -2.453042 1 C px
# 14 -1.707558 1 C s 43 1.710436 2 O s
# 62 -1.504226 3 H s 72 -1.504181 4 H s
# 82 1.250212 5 H s 10 -0.616539 1 C s
# 44 -0.617968 2 O px 16 0.386272 1 C py
#
# Vector 15 Occ=0.000000D+00 E= 8.380399D-02
# MO Center= -7.1D-02, 8.3D-01, 2.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 4.270671 5 H s 16 3.774772 1 C py
# 14 3.001788 1 C s 62 -2.728318 3 H s
# 72 -2.728481 4 H s 92 -1.441115 6 H s
# 43 -1.355134 2 O s 91 1.136690 6 H s
# 17 0.999895 1 C pz 81 0.965853 5 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.012212D-01
# MO Center= -7.1D-01, -7.1D-01, -1.9D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 4.612231 3 H s 72 -4.612112 4 H s
# 17 4.149544 1 C pz 61 1.211798 3 H s
# 71 -1.211758 4 H s 16 -1.099166 1 C py
# 46 -0.520971 2 O pz 13 0.222303 1 C pz
#
# Vector 17 Occ=0.000000D+00 E= 1.178377D-01
# MO Center= -1.6D+00, -5.1D-02, -1.4D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.217603 1 C s 82 -4.472539 5 H s
# 62 -2.748358 3 H s 72 -2.748381 4 H s
# 43 -1.971116 2 O s 81 -1.340779 5 H s
# 16 -1.108668 1 C py 15 -1.091218 1 C px
# 10 -0.809261 1 C s 61 -0.564522 3 H s
#
# Vector 18 Occ=0.000000D+00 E= 1.610061D-01
# MO Center= 3.0D-01, 5.6D-01, 1.5D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.120533 1 C s 91 -2.051985 6 H s
# 10 -1.513806 1 C s 39 1.511819 2 O s
# 81 1.474954 5 H s 92 1.367320 6 H s
# 62 -0.871924 3 H s 72 -0.872010 4 H s
# 12 0.718269 1 C py 16 0.697846 1 C py
#
# Vector 19 Occ=0.000000D+00 E= 1.759669D-01
# MO Center= -6.1D-01, -5.2D-01, -1.4D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.835395 5 H s 10 -3.035038 1 C s
# 14 -2.743985 1 C s 61 1.573958 3 H s
# 71 1.576789 4 H s 12 -1.534866 1 C py
# 43 1.426189 2 O s 81 -1.423093 5 H s
# 62 -1.277727 3 H s 72 -1.281866 4 H s
#
# Vector 20 Occ=0.000000D+00 E= 1.760877D-01
# MO Center= -1.1D+00, 6.8D-01, 1.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.269119 3 H s 72 -3.267606 4 H s
# 61 -2.248380 3 H s 71 2.246336 4 H s
# 13 -1.785180 1 C pz 17 1.069365 1 C pz
# 12 0.473850 1 C py 60 -0.446519 3 H s
# 70 0.446269 4 H s 46 0.423448 2 O pz
#
# Vector 21 Occ=0.000000D+00 E= 1.842029D-01
# MO Center= 5.2D-01, -4.1D-01, -1.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.911707 1 C s 10 5.575710 1 C s
# 43 -3.041232 2 O s 82 2.484231 5 H s
# 62 -2.267396 3 H s 72 -2.267236 4 H s
# 16 2.252126 1 C py 44 2.014641 2 O px
# 81 -1.970127 5 H s 6 -1.317486 1 C s
#
# Vector 22 Occ=0.000000D+00 E= 2.023717D-01
# MO Center= 2.9D-02, -1.3D-01, -3.4D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -3.889364 2 O s 14 3.764655 1 C s
# 91 3.166775 6 H s 10 2.633517 1 C s
# 82 -2.214132 5 H s 61 -1.454673 3 H s
# 71 -1.454607 4 H s 81 -1.372531 5 H s
# 11 -1.338583 1 C px 39 1.297812 2 O s
#
# Vector 23 Occ=0.000000D+00 E= 2.089349D-01
# MO Center= 5.4D-01, -4.6D-02, -1.2D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 2.216119 3 H s 72 -2.216115 4 H s
# 17 2.125508 1 C pz 46 -1.869561 2 O pz
# 16 -0.562964 1 C py 42 0.544579 2 O pz
# 45 0.495135 2 O py 13 0.302425 1 C pz
# 60 0.237010 3 H s 70 -0.237005 4 H s
#
# Vector 24 Occ=0.000000D+00 E= 2.399263D-01
# MO Center= 4.0D-01, 1.0D-01, 2.7D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.696744 1 C s 91 -5.346264 6 H s
# 43 3.691542 2 O s 45 3.397933 2 O py
# 61 -2.663614 3 H s 71 -2.663669 4 H s
# 10 2.465093 1 C s 92 -1.556314 6 H s
# 62 -1.123448 3 H s 72 -1.123589 4 H s
#
# Vector 25 Occ=0.000000D+00 E= 2.624730D-01
# MO Center= -1.9D-01, -6.8D-02, -1.8D-02, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.708085 1 C s 81 -3.177512 5 H s
# 61 -2.483471 3 H s 71 -2.483494 4 H s
# 62 -2.179590 3 H s 72 -2.179588 4 H s
# 15 -2.068816 1 C px 44 -1.972141 2 O px
# 92 1.672954 6 H s 10 1.591338 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 3.276065D-01
# MO Center= 2.0D-01, -3.5D-01, -9.4D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.468856 1 C s 43 -11.866297 2 O s
# 10 7.756119 1 C s 82 -2.782136 5 H s
# 91 2.636891 6 H s 44 2.527632 2 O px
# 81 -2.007710 5 H s 39 1.783546 2 O s
# 11 1.727401 1 C px 61 -1.457751 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 4.148775D-01
# MO Center= -6.6D-01, 3.7D-01, 9.8D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 2.416483 1 C py 81 2.139957 5 H s
# 10 -1.938265 1 C s 82 1.674863 5 H s
# 80 -1.298396 5 H s 14 1.210993 1 C s
# 12 -1.009040 1 C py 61 -0.987937 3 H s
# 71 -0.988112 4 H s 92 -0.930813 6 H s
#
# Vector 28 Occ=0.000000D+00 E= 4.224751D-01
# MO Center= -7.7D-01, -2.3D-01, -6.1D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.090028 1 C pz 61 1.813350 3 H s
# 71 -1.813250 4 H s 62 1.282726 3 H s
# 72 -1.282617 4 H s 60 -1.097689 3 H s
# 70 1.097630 4 H s 13 -0.758096 1 C pz
# 16 -0.553714 1 C py 46 -0.428176 2 O pz
#
# Vector 29 Occ=0.000000D+00 E= 5.093311D-01
# MO Center= 2.8D-01, 3.2D-01, 8.5D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.751989 1 C s 91 -5.058721 6 H s
# 14 4.330238 1 C s 61 -2.175127 3 H s
# 71 -2.175098 4 H s 12 2.049738 1 C py
# 82 -1.882598 5 H s 45 1.798427 2 O py
# 81 1.684535 5 H s 6 -1.665279 1 C s
#
#
# center of mass
# --------------
# x = 0.12879393 y = -0.03038377 z = -0.00804684
#
# moments of inertia (a.u.)
# ------------------
# 14.112317594544 -2.105068208571 -0.557688254178
# -2.105068208571 73.483997126591 -0.666089742307
# -0.557688254178 -0.666089742307 75.822503060700
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
#
# 1 1 0 0 -0.404428 -0.278095 -0.278095 0.151762
# 1 0 1 0 0.542325 0.190533 0.190533 0.161260
# 1 0 0 1 0.143637 0.050460 0.050460 0.042717
#
# 2 2 0 0 -10.053530 -25.976756 -25.976756 41.899981
# 2 1 1 0 1.580716 -0.557873 -0.557873 2.696462
# 2 1 0 1 0.418666 -0.147795 -0.147795 0.714257
# 2 0 2 0 -8.996675 -8.544286 -8.544286 8.091897
# 2 0 1 1 0.368857 -0.136808 -0.136808 0.642472
# 2 0 0 2 -10.291644 -8.063979 -8.063979 5.836313
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255532 -0.056075 -0.014855 -0.001857 -0.001135 -0.000301
# 2 O 1.442969 -0.101078 -0.026767 0.003728 0.003488 0.000924
# 3 H -2.001762 1.281921 -1.401678 0.000354 0.000320 -0.000019
# 4 H -2.001768 0.420002 1.852458 0.000354 0.000269 0.000175
# 5 H -1.897397 -1.943265 -0.514708 -0.000851 -0.000013 -0.000003
# 6 H 2.042131 1.547675 0.409917 -0.001728 -0.002929 -0.000776
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 6.83 |
# ----------------------------------------
# | WALL | 0.01 | 6.83 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 1 -115.77127133 -8.8D-04 0.00343 0.00108 0.03168 0.06552 49.4
#
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.42820 0.00199
# 2 Stretch 1 3 1.09354 0.00009
# 3 Stretch 1 4 1.09354 0.00009
# 4 Stretch 1 5 1.08750 0.00028
# 5 Stretch 2 6 0.95664 -0.00343
# 6 Bend 1 2 6 108.36757 -0.00060
# 7 Bend 2 1 3 111.64722 -0.00043
# 8 Bend 2 1 4 111.64711 -0.00043
# 9 Bend 2 1 5 107.21149 0.00086
# 10 Bend 3 1 4 109.07778 0.00005
# 11 Bend 3 1 5 108.57601 -0.00001
# 12 Bend 4 1 5 108.57576 -0.00001
# 13 Torsion 3 1 2 6 61.20010 -0.00028
# 14 Torsion 4 1 2 6 -61.20143 0.00028
# 15 Torsion 5 1 2 6 179.99952 0.00000
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# O 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
# Time after variat. SCF: 49.4
# Time prior to 1st pass: 49.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256062
# Stack Space remaining (MW): 62.26 62258508
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -115.7712801383 -1.56D+02 1.32D-04 2.05D-04 51.3
# d= 0,ls=0.0,diis 2 -115.7713051939 -2.51D-05 3.04D-05 1.35D-05 53.3
# d= 0,ls=0.0,diis 3 -115.7713045153 6.79D-07 1.80D-05 2.25D-05 55.2
# d= 0,ls=0.0,diis 4 -115.7713063603 -1.85D-06 3.02D-06 3.99D-07 57.2
# d= 0,ls=0.0,diis 5 -115.7713063941 -3.38D-08 5.47D-07 7.10D-09 59.1
#
#
# Total DFT energy = -115.771306394100
# One electron energy = -236.806398518416
# Coulomb energy = 96.322785367431
# Exchange-Corr. energy = -15.514867833310
# Nuclear repulsion energy = 40.227174590196
#
# Numeric. integr. density = 18.000002016655
#
# Total iterative time = 9.7s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.913279D+01
# MO Center= 7.6D-01, -5.5D-02, -1.5D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552673 2 O s 31 0.463520 2 O s
#
# Vector 2 Occ=2.000000D+00 E=-1.021653D+01
# MO Center= -6.7D-01, -2.7D-02, -7.2D-03, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565235 1 C s 2 0.453277 1 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.024229D+00
# MO Center= 5.8D-01, 8.9D-02, 2.4D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.522209 2 O s 39 0.310349 2 O s
# 31 -0.174058 2 O s
#
# Vector 4 Occ=2.000000D+00 E=-6.894827D-01
# MO Center= -4.6D-01, -6.6D-03, -1.8D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.426317 1 C s 10 0.175320 1 C s
# 35 -0.154211 2 O s 2 -0.151254 1 C s
#
# Vector 5 Occ=2.000000D+00 E=-5.145050D-01
# MO Center= 1.1D-01, 1.4D-01, 3.8D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.223607 2 O py 90 0.182842 6 H s
# 36 0.175540 2 O px 7 -0.159398 1 C px
# 33 0.156470 2 O py
#
# Vector 6 Occ=2.000000D+00 E=-4.456348D-01
# MO Center= -5.1D-01, 1.3D-01, 3.6D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.264312 1 C pz 5 0.187832 1 C pz
# 60 -0.176041 3 H s 70 0.176043 4 H s
# 38 0.174950 2 O pz
#
# Vector 7 Occ=2.000000D+00 E=-4.324544D-01
# MO Center= -1.9D-01, -2.8D-01, -7.5D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.241897 2 O px 80 0.204405 5 H s
# 8 -0.201615 1 C py 40 0.185778 2 O px
# 7 -0.165949 1 C px 32 0.163332 2 O px
#
# Vector 8 Occ=2.000000D+00 E=-3.456300D-01
# MO Center= 1.4D-01, -1.4D-01, -3.6D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.259168 2 O py 39 -0.237628 2 O s
# 41 0.199177 2 O py 33 0.181252 2 O py
# 8 -0.167717 1 C py 80 0.164315 5 H s
# 36 -0.154923 2 O px 35 -0.152874 2 O s
#
# Vector 9 Occ=2.000000D+00 E=-2.842667D-01
# MO Center= 3.6D-01, 4.3D-02, 1.1D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.384509 2 O pz 42 0.355366 2 O pz
# 34 0.264478 2 O pz
#
# Vector 10 Occ=0.000000D+00 E=-1.274242D-02
# MO Center= 1.9D-01, 1.1D+00, 2.8D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.092318 1 C s 62 -0.992775 3 H s
# 72 -0.992766 4 H s 92 -0.860561 6 H s
# 82 -0.760621 5 H s 10 0.579267 1 C s
# 91 -0.422848 6 H s 81 -0.356181 5 H s
# 61 -0.305552 3 H s 71 -0.305551 4 H s
#
# Vector 11 Occ=0.000000D+00 E= 9.574732D-03
# MO Center= -9.9D-01, 1.1D-01, 3.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.904760 1 C s 82 -1.296720 5 H s
# 43 -1.102931 2 O s 62 -1.085340 3 H s
# 72 -1.085353 4 H s 92 0.987215 6 H s
# 10 0.366914 1 C s 91 0.353289 6 H s
# 11 0.180621 1 C px 81 -0.168558 5 H s
#
# Vector 12 Occ=0.000000D+00 E= 3.228499D-02
# MO Center= -1.4D+00, 9.6D-01, 2.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.373864 3 H s 72 -3.373865 4 H s
# 17 1.141192 1 C pz 16 -0.302263 1 C py
#
# Vector 13 Occ=0.000000D+00 E= 3.720010D-02
# MO Center= -1.2D+00, -1.3D+00, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.522872 5 H s 62 -1.586562 3 H s
# 72 -1.586580 4 H s 16 0.818674 1 C py
# 15 0.407804 1 C px 91 -0.293552 6 H s
# 10 0.258766 1 C s 17 0.216847 1 C pz
# 43 -0.211766 2 O s 44 0.177126 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 6.991663D-02
# MO Center= 3.2D-02, 3.4D-01, 9.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 2.852241 6 H s 15 -2.465995 1 C px
# 14 -1.756746 1 C s 43 1.744393 2 O s
# 62 -1.466508 3 H s 72 -1.466467 4 H s
# 82 1.210737 5 H s 10 -0.622225 1 C s
# 44 -0.619478 2 O px 16 0.342352 1 C py
#
# Vector 15 Occ=0.000000D+00 E= 8.366558D-02
# MO Center= -8.4D-02, 8.1D-01, 2.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 4.285051 5 H s 16 3.760717 1 C py
# 14 2.918214 1 C s 62 -2.736656 3 H s
# 72 -2.736771 4 H s 92 -1.387601 6 H s
# 43 -1.289722 2 O s 91 1.132853 6 H s
# 17 0.996146 1 C pz 81 0.958138 5 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.015006D-01
# MO Center= -7.1D-01, -7.0D-01, -1.9D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 4.640155 3 H s 72 -4.640051 4 H s
# 17 4.165551 1 C pz 61 1.209396 3 H s
# 71 -1.209359 4 H s 16 -1.103366 1 C py
# 46 -0.521537 2 O pz 13 0.218283 1 C pz
#
# Vector 17 Occ=0.000000D+00 E= 1.178322D-01
# MO Center= -1.6D+00, -4.1D-02, -1.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.218787 1 C s 82 -4.463667 5 H s
# 62 -2.742463 3 H s 72 -2.742518 4 H s
# 43 -2.002418 2 O s 81 -1.350145 5 H s
# 16 -1.116446 1 C py 15 -1.079666 1 C px
# 10 -0.788361 1 C s 61 -0.562694 3 H s
#
# Vector 18 Occ=0.000000D+00 E= 1.602530D-01
# MO Center= 3.3D-01, 6.0D-01, 1.6D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.248779 1 C s 91 -2.121806 6 H s
# 10 -1.531213 1 C s 39 1.488172 2 O s
# 81 1.426665 5 H s 92 1.398970 6 H s
# 62 -0.965415 3 H s 72 -0.965527 4 H s
# 16 0.736188 1 C py 12 0.679152 1 C py
#
# Vector 19 Occ=0.000000D+00 E= 1.757511D-01
# MO Center= -6.3D-01, -5.4D-01, -1.4D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.866061 5 H s 10 -2.950924 1 C s
# 14 -2.722800 1 C s 61 1.564023 3 H s
# 71 1.564104 4 H s 12 -1.541642 1 C py
# 81 -1.456153 5 H s 43 1.353425 2 O s
# 62 -1.274131 3 H s 72 -1.274259 4 H s
#
# Vector 20 Occ=0.000000D+00 E= 1.763896D-01
# MO Center= -1.1D+00, 6.8D-01, 1.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.237385 3 H s 72 -3.237408 4 H s
# 61 -2.258619 3 H s 71 2.258521 4 H s
# 13 -1.788320 1 C pz 17 1.040819 1 C pz
# 12 0.473676 1 C py 60 -0.445646 3 H s
# 70 0.445646 4 H s 46 0.427954 2 O pz
#
# Vector 21 Occ=0.000000D+00 E= 1.843555D-01
# MO Center= 5.5D-01, -4.0D-01, -1.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.816228 1 C s 10 5.560316 1 C s
# 43 -2.975834 2 O s 82 2.471462 5 H s
# 62 -2.246499 3 H s 72 -2.246373 4 H s
# 16 2.232302 1 C py 44 2.039140 2 O px
# 81 -1.940260 5 H s 6 -1.312408 1 C s
#
# Vector 22 Occ=0.000000D+00 E= 2.031331D-01
# MO Center= 9.7D-03, -1.5D-01, -4.0D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.958404 1 C s 43 -3.970041 2 O s
# 91 3.132576 6 H s 10 2.717424 1 C s
# 82 -2.226255 5 H s 61 -1.496508 3 H s
# 71 -1.496455 4 H s 81 -1.362506 5 H s
# 39 1.349877 2 O s 11 -1.341151 1 C px
#
# Vector 23 Occ=0.000000D+00 E= 2.093195D-01
# MO Center= 5.3D-01, -5.1D-02, -1.3D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 2.252868 3 H s 72 -2.252884 4 H s
# 17 2.160448 1 C pz 46 -1.879474 2 O pz
# 16 -0.572206 1 C py 42 0.544973 2 O pz
# 45 0.497760 2 O py 13 0.312434 1 C pz
# 60 0.240554 3 H s 70 -0.240549 4 H s
#
# Vector 24 Occ=0.000000D+00 E= 2.397204D-01
# MO Center= 3.5D-01, 1.1D-01, 3.0D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.956556 1 C s 91 -5.260696 6 H s
# 43 3.597734 2 O s 45 3.343502 2 O py
# 61 -2.734443 3 H s 71 -2.734494 4 H s
# 10 2.582067 1 C s 92 -1.483639 6 H s
# 62 -1.184648 3 H s 72 -1.184783 4 H s
#
# Vector 25 Occ=0.000000D+00 E= 2.628003D-01
# MO Center= -1.7D-01, -9.9D-02, -2.6D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.403968 1 C s 81 -3.196351 5 H s
# 61 -2.377408 3 H s 71 -2.377416 4 H s
# 62 -2.135676 3 H s 72 -2.135673 4 H s
# 15 -2.097731 1 C px 44 -2.009977 2 O px
# 92 1.705852 6 H s 10 1.543043 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 3.280148D-01
# MO Center= 1.9D-01, -3.5D-01, -9.1D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.501738 1 C s 43 -11.935160 2 O s
# 10 7.814387 1 C s 82 -2.804991 5 H s
# 91 2.681881 6 H s 44 2.513765 2 O px
# 81 -2.027715 5 H s 39 1.769233 2 O s
# 11 1.753969 1 C px 61 -1.454650 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 4.146580D-01
# MO Center= -6.6D-01, 3.8D-01, 1.0D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 2.410177 1 C py 81 2.107553 5 H s
# 10 -1.892185 1 C s 82 1.663982 5 H s
# 80 -1.303909 5 H s 14 1.266408 1 C s
# 12 -1.028409 1 C py 61 -0.994282 3 H s
# 71 -0.994379 4 H s 92 -0.908323 6 H s
#
# Vector 28 Occ=0.000000D+00 E= 4.229019D-01
# MO Center= -7.7D-01, -2.3D-01, -6.0D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.092939 1 C pz 61 1.816037 3 H s
# 71 -1.815981 4 H s 62 1.286195 3 H s
# 72 -1.286139 4 H s 60 -1.096386 3 H s
# 70 1.096353 4 H s 13 -0.753804 1 C pz
# 16 -0.554426 1 C py 46 -0.430646 2 O pz
#
# Vector 29 Occ=0.000000D+00 E= 5.081267D-01
# MO Center= 3.3D-01, 3.5D-01, 9.3D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.552035 1 C s 91 -5.107048 6 H s
# 14 4.263260 1 C s 61 -2.139696 3 H s
# 71 -2.139662 4 H s 12 1.992179 1 C py
# 82 -1.835722 5 H s 45 1.791754 2 O py
# 81 1.663056 5 H s 90 1.642652 6 H s
#
#
# center of mass
# --------------
# x = 0.12555890 y = -0.03036201 z = -0.00804076
#
# moments of inertia (a.u.)
# ------------------
# 14.096544474984 -1.930390122188 -0.511388868971
# -1.930390122188 73.365664867675 -0.663959905764
# -0.511388868971 -0.663959905764 75.696680382214
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
#
# 1 1 0 0 -0.394858 -0.249206 -0.249206 0.103554
# 1 0 1 0 0.543961 0.191526 0.191526 0.160909
# 1 0 0 1 0.144071 0.050721 0.050721 0.042629
#
# 2 2 0 0 -10.022959 -25.948714 -25.948714 41.874468
# 2 1 1 0 1.582087 -0.508933 -0.508933 2.599952
# 2 1 0 1 0.419028 -0.134825 -0.134825 0.688678
# 2 0 2 0 -9.009749 -8.543669 -8.543669 8.077588
# 2 0 1 1 0.366248 -0.136689 -0.136689 0.639626
# 2 0 0 2 -10.295552 -8.063781 -8.063781 5.832010
#
# Line search:
# step= 1.00 grad=-7.6D-05 hess= 4.1D-05 energy= -115.771306 mode=accept
# new step= 1.00 predicted energy= -115.771306
#
# --------
# Step 2
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -0.66511823 -0.02700491 -0.00715341
# 2 O 8.0000 0.76045562 -0.05542087 -0.01467685
# 3 H 1.0000 -1.06431696 0.67786974 -0.74157805
# 4 H 1.0000 -1.06432066 0.22190562 0.97989707
# 5 H 1.0000 -0.99776651 -1.02721167 -0.27207594
# 6 H 1.0000 1.08826673 0.81798208 0.21665051
#
# Atomic Mass
# -----------
#
# C 12.000000
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 40.2271745902
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.1035535550 0.1609089385 0.0426290392
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# O 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
# Time after variat. SCF: 59.4
# Time prior to 1st pass: 59.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256062
# Stack Space remaining (MW): 62.26 62258508
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -115.7713063947 -1.56D+02 3.53D-07 1.46D-09 61.4
# d= 0,ls=0.0,diis 2 -115.7713063947 5.18D-11 1.93D-07 1.99D-09 63.3
#
#
# Total DFT energy = -115.771306394684
# One electron energy = -236.806346426729
# Coulomb energy = 96.322729066852
# Exchange-Corr. energy = -15.514863625003
# Nuclear repulsion energy = 40.227174590196
#
# Numeric. integr. density = 18.000002016716
#
# Total iterative time = 3.9s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.913280D+01
# MO Center= 7.6D-01, -5.5D-02, -1.5D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552673 2 O s 31 0.463520 2 O s
#
# Vector 2 Occ=2.000000D+00 E=-1.021654D+01
# MO Center= -6.7D-01, -2.7D-02, -7.2D-03, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565235 1 C s 2 0.453277 1 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.024233D+00
# MO Center= 5.8D-01, 8.9D-02, 2.4D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.522209 2 O s 39 0.310348 2 O s
# 31 -0.174057 2 O s
#
# Vector 4 Occ=2.000000D+00 E=-6.894873D-01
# MO Center= -4.6D-01, -6.6D-03, -1.8D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.426320 1 C s 10 0.175321 1 C s
# 35 -0.154212 2 O s 2 -0.151254 1 C s
#
# Vector 5 Occ=2.000000D+00 E=-5.145086D-01
# MO Center= 1.1D-01, 1.4D-01, 3.8D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.223605 2 O py 90 0.182842 6 H s
# 36 0.175542 2 O px 7 -0.159400 1 C px
# 33 0.156469 2 O py
#
# Vector 6 Occ=2.000000D+00 E=-4.456385D-01
# MO Center= -5.1D-01, 1.3D-01, 3.6D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.264314 1 C pz 5 0.187834 1 C pz
# 60 -0.176040 3 H s 70 0.176041 4 H s
# 38 0.174950 2 O pz
#
# Vector 7 Occ=2.000000D+00 E=-4.324587D-01
# MO Center= -1.9D-01, -2.8D-01, -7.5D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.241896 2 O px 80 0.204404 5 H s
# 8 -0.201618 1 C py 40 0.185776 2 O px
# 7 -0.165949 1 C px 32 0.163331 2 O px
#
# Vector 8 Occ=2.000000D+00 E=-3.456333D-01
# MO Center= 1.4D-01, -1.4D-01, -3.6D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.259170 2 O py 39 -0.237630 2 O s
# 41 0.199178 2 O py 33 0.181253 2 O py
# 8 -0.167717 1 C py 80 0.164314 5 H s
# 36 -0.154923 2 O px 35 -0.152875 2 O s
#
# Vector 9 Occ=2.000000D+00 E=-2.842698D-01
# MO Center= 3.6D-01, 4.3D-02, 1.1D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.384509 2 O pz 42 0.355366 2 O pz
# 34 0.264478 2 O pz
#
# Vector 10 Occ=0.000000D+00 E=-1.274322D-02
# MO Center= 1.9D-01, 1.1D+00, 2.8D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.092247 1 C s 62 -0.992748 3 H s
# 72 -0.992738 4 H s 92 -0.860569 6 H s
# 82 -0.760603 5 H s 10 0.579261 1 C s
# 91 -0.422860 6 H s 81 -0.356176 5 H s
# 61 -0.305550 3 H s 71 -0.305548 4 H s
#
# Vector 11 Occ=0.000000D+00 E= 9.574107D-03
# MO Center= -9.9D-01, 1.1D-01, 3.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.904793 1 C s 82 -1.296727 5 H s
# 43 -1.102928 2 O s 62 -1.085351 3 H s
# 72 -1.085365 4 H s 92 0.987197 6 H s
# 10 0.366930 1 C s 91 0.353291 6 H s
# 11 0.180621 1 C px 81 -0.168567 5 H s
#
# Vector 12 Occ=0.000000D+00 E= 3.228465D-02
# MO Center= -1.4D+00, 9.6D-01, 2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.373850 3 H s 72 -3.373851 4 H s
# 17 1.141186 1 C pz 16 -0.302261 1 C py
#
# Vector 13 Occ=0.000000D+00 E= 3.719968D-02
# MO Center= -1.2D+00, -1.3D+00, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.522851 5 H s 62 -1.586559 3 H s
# 72 -1.586577 4 H s 16 0.818670 1 C py
# 15 0.407805 1 C px 91 -0.293551 6 H s
# 10 0.258772 1 C s 17 0.216846 1 C pz
# 43 -0.211773 2 O s 44 0.177129 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 6.991605D-02
# MO Center= 3.2D-02, 3.4D-01, 9.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 2.852243 6 H s 15 -2.465983 1 C px
# 14 -1.756780 1 C s 43 1.744386 2 O s
# 62 -1.466487 3 H s 72 -1.466447 4 H s
# 82 1.210728 5 H s 10 -0.622226 1 C s
# 44 -0.619479 2 O px 16 0.342337 1 C py
#
# Vector 15 Occ=0.000000D+00 E= 8.366514D-02
# MO Center= -8.4D-02, 8.1D-01, 2.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 4.285025 5 H s 16 3.760701 1 C py
# 14 2.918229 1 C s 62 -2.736658 3 H s
# 72 -2.736773 4 H s 92 -1.387591 6 H s
# 43 -1.289716 2 O s 91 1.132860 6 H s
# 17 0.996142 1 C pz 81 0.958135 5 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.015002D-01
# MO Center= -7.1D-01, -7.0D-01, -1.9D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 4.640148 3 H s 72 -4.640043 4 H s
# 17 4.165544 1 C pz 61 1.209398 3 H s
# 71 -1.209361 4 H s 16 -1.103365 1 C py
# 46 -0.521535 2 O pz 13 0.218286 1 C pz
#
# Vector 17 Occ=0.000000D+00 E= 1.178316D-01
# MO Center= -1.6D+00, -4.1D-02, -1.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.218730 1 C s 82 -4.463672 5 H s
# 62 -2.742451 3 H s 72 -2.742506 4 H s
# 43 -2.002395 2 O s 81 -1.350141 5 H s
# 16 -1.116459 1 C py 15 -1.079668 1 C px
# 10 -0.788369 1 C s 61 -0.562683 3 H s
#
# Vector 18 Occ=0.000000D+00 E= 1.602516D-01
# MO Center= 3.3D-01, 6.0D-01, 1.6D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.248767 1 C s 91 -2.121771 6 H s
# 10 -1.531225 1 C s 39 1.488178 2 O s
# 81 1.426657 5 H s 92 1.398959 6 H s
# 62 -0.965399 3 H s 72 -0.965511 4 H s
# 16 0.736178 1 C py 12 0.679147 1 C py
#
# Vector 19 Occ=0.000000D+00 E= 1.757496D-01
# MO Center= -6.3D-01, -5.4D-01, -1.4D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.866153 5 H s 10 -2.950621 1 C s
# 14 -2.722518 1 C s 61 1.563957 3 H s
# 71 1.564039 4 H s 12 -1.541646 1 C py
# 81 -1.456251 5 H s 43 1.353237 2 O s
# 62 -1.274206 3 H s 72 -1.274335 4 H s
#
# Vector 20 Occ=0.000000D+00 E= 1.763882D-01
# MO Center= -1.1D+00, 6.8D-01, 1.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.237411 3 H s 72 -3.237433 4 H s
# 61 -2.258606 3 H s 71 2.258508 4 H s
# 13 -1.788306 1 C pz 17 1.040840 1 C pz
# 12 0.473672 1 C py 60 -0.445645 3 H s
# 70 0.445645 4 H s 46 0.427942 2 O pz
#
# Vector 21 Occ=0.000000D+00 E= 1.843546D-01
# MO Center= 5.5D-01, -4.0D-01, -1.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.816369 1 C s 10 5.560415 1 C s
# 43 -2.975896 2 O s 82 2.471299 5 H s
# 62 -2.246458 3 H s 72 -2.246332 4 H s
# 16 2.232272 1 C py 44 2.039182 2 O px
# 81 -1.940175 5 H s 6 -1.312425 1 C s
#
# Vector 22 Occ=0.000000D+00 E= 2.031307D-01
# MO Center= 9.6D-03, -1.5D-01, -4.0D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.958330 1 C s 43 -3.969976 2 O s
# 91 3.132546 6 H s 10 2.717451 1 C s
# 82 -2.226303 5 H s 61 -1.496513 3 H s
# 71 -1.496460 4 H s 81 -1.362445 5 H s
# 39 1.349821 2 O s 11 -1.341131 1 C px
#
# Vector 23 Occ=0.000000D+00 E= 2.093186D-01
# MO Center= 5.3D-01, -5.1D-02, -1.3D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 2.252855 3 H s 72 -2.252871 4 H s
# 17 2.160447 1 C pz 46 -1.879476 2 O pz
# 16 -0.572206 1 C py 42 0.544971 2 O pz
# 45 0.497760 2 O py 13 0.312446 1 C pz
# 60 0.240555 3 H s 70 -0.240550 4 H s
#
# Vector 24 Occ=0.000000D+00 E= 2.397197D-01
# MO Center= 3.5D-01, 1.1D-01, 3.0D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.956427 1 C s 91 -5.260721 6 H s
# 43 3.597785 2 O s 45 3.343518 2 O py
# 61 -2.734397 3 H s 71 -2.734449 4 H s
# 10 2.581996 1 C s 92 -1.483643 6 H s
# 62 -1.184638 3 H s 72 -1.184773 4 H s
#
# Vector 25 Occ=0.000000D+00 E= 2.627993D-01
# MO Center= -1.7D-01, -9.9D-02, -2.6D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.404200 1 C s 81 -3.196384 5 H s
# 61 -2.377460 3 H s 71 -2.377469 4 H s
# 62 -2.135693 3 H s 72 -2.135690 4 H s
# 15 -2.097708 1 C px 44 -2.009959 2 O px
# 92 1.705823 6 H s 10 1.543126 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 3.280132D-01
# MO Center= 1.9D-01, -3.5D-01, -9.1D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.501704 1 C s 43 -11.935147 2 O s
# 10 7.814326 1 C s 82 -2.804986 5 H s
# 91 2.681882 6 H s 44 2.513761 2 O px
# 81 -2.027695 5 H s 39 1.769264 2 O s
# 11 1.753930 1 C px 61 -1.454642 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 4.146567D-01
# MO Center= -6.6D-01, 3.8D-01, 1.0D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 2.410178 1 C py 81 2.107568 5 H s
# 10 -1.892226 1 C s 82 1.663986 5 H s
# 80 -1.303904 5 H s 14 1.266366 1 C s
# 12 -1.028401 1 C py 61 -0.994278 3 H s
# 71 -0.994375 4 H s 92 -0.908322 6 H s
#
# Vector 28 Occ=0.000000D+00 E= 4.229007D-01
# MO Center= -7.7D-01, -2.3D-01, -6.0D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.092938 1 C pz 61 1.816046 3 H s
# 71 -1.815990 4 H s 62 1.286189 3 H s
# 72 -1.286133 4 H s 60 -1.096381 3 H s
# 70 1.096349 4 H s 13 -0.753794 1 C pz
# 16 -0.554426 1 C py 46 -0.430645 2 O pz
#
# Vector 29 Occ=0.000000D+00 E= 5.081248D-01
# MO Center= 3.3D-01, 3.5D-01, 9.3D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.551868 1 C s 91 -5.107049 6 H s
# 14 4.263236 1 C s 61 -2.139677 3 H s
# 71 -2.139643 4 H s 12 1.992198 1 C py
# 82 -1.835747 5 H s 45 1.791757 2 O py
# 81 1.663097 5 H s 90 1.642651 6 H s
#
#
# center of mass
# --------------
# x = 0.12555890 y = -0.03036201 z = -0.00804076
#
# moments of inertia (a.u.)
# ------------------
# 14.096544474984 -1.930390122188 -0.511388868971
# -1.930390122188 73.365664867675 -0.663959905764
# -0.511388868971 -0.663959905764 75.696680382214
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
#
# 1 1 0 0 -0.394866 -0.249210 -0.249210 0.103554
# 1 0 1 0 0.543962 0.191527 0.191527 0.160909
# 1 0 0 1 0.144071 0.050721 0.050721 0.042629
#
# 2 2 0 0 -10.022860 -25.948664 -25.948664 41.874468
# 2 1 1 0 1.582080 -0.508936 -0.508936 2.599952
# 2 1 0 1 0.419027 -0.134826 -0.134826 0.688678
# 2 0 2 0 -9.009668 -8.543628 -8.543628 8.077588
# 2 0 1 1 0.366248 -0.136689 -0.136689 0.639626
# 2 0 0 2 -10.295470 -8.063740 -8.063740 5.832010
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.256891 -0.051032 -0.013518 -0.001014 -0.000216 -0.000057
# 2 O 1.437053 -0.104730 -0.027735 0.000651 -0.001260 -0.000334
# 3 H -2.011267 1.280988 -1.401379 -0.000034 0.000038 0.000098
# 4 H -2.011274 0.419341 1.851737 -0.000034 0.000081 -0.000066
# 5 H -1.885505 -1.941149 -0.514149 0.000185 0.000266 0.000071
# 6 H 2.056526 1.545762 0.409410 0.000246 0.001092 0.000289
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 6.84 |
# ----------------------------------------
# | WALL | 0.01 | 6.84 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 2 -115.77130639 -3.5D-05 0.00114 0.00039 0.00587 0.01440 73.1
#
#
#
#
# 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 1.42588 0.00090
# 2 Stretch 1 3 1.09343 -0.00003
# 3 Stretch 1 4 1.09343 -0.00003
# 4 Stretch 1 5 1.08685 -0.00032
# 5 Stretch 2 6 0.96115 0.00114
# 6 Bend 1 2 6 108.76034 -0.00015
# 7 Bend 2 1 3 111.98193 0.00003
# 8 Bend 2 1 4 111.98193 0.00003
# 9 Bend 2 1 5 106.64100 -0.00006
# 10 Bend 3 1 4 109.04345 -0.00006
# 11 Bend 3 1 5 108.52937 0.00003
# 12 Bend 4 1 5 108.52926 0.00003
# 13 Torsion 3 1 2 6 61.42267 -0.00002
# 14 Torsion 4 1 2 6 -61.42390 0.00002
# 15 Torsion 5 1 2 6 179.99945 0.00000
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# O 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
# Time after variat. SCF: 73.1
# Time prior to 1st pass: 73.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256062
# Stack Space remaining (MW): 62.26 62258508
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -115.7713081686 -1.56D+02 2.27D-05 1.23D-05 75.0
# d= 0,ls=0.0,diis 2 -115.7713094734 -1.30D-06 9.71D-06 1.92D-06 76.9
# d= 0,ls=0.0,diis 3 -115.7713094214 5.21D-08 5.84D-06 2.50D-06 78.9
#
#
# Total DFT energy = -115.771309421373
# One electron energy = -236.852664227051
# Coulomb energy = 96.343665662516
# Exchange-Corr. energy = -15.515529200678
# Nuclear repulsion energy = 40.253218343840
#
# Numeric. integr. density = 18.000001994641
#
# Total iterative time = 5.8s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.913268D+01
# MO Center= 7.6D-01, -5.5D-02, -1.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552673 2 O s 31 0.463517 2 O s
#
# Vector 2 Occ=2.000000D+00 E=-1.021649D+01
# MO Center= -6.6D-01, -2.7D-02, -7.0D-03, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565235 1 C s 2 0.453276 1 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.024833D+00
# MO Center= 5.8D-01, 9.0D-02, 2.4D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.522093 2 O s 39 0.310046 2 O s
# 31 -0.174037 2 O s
#
# Vector 4 Occ=2.000000D+00 E=-6.895490D-01
# MO Center= -4.5D-01, -6.0D-03, -1.6D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.425993 1 C s 10 0.175215 1 C s
# 35 -0.153939 2 O s 2 -0.151166 1 C s
#
# Vector 5 Occ=2.000000D+00 E=-5.148787D-01
# MO Center= 1.1D-01, 1.4D-01, 3.8D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.223318 2 O py 90 0.182818 6 H s
# 36 0.175821 2 O px 7 -0.159935 1 C px
# 33 0.156309 2 O py
#
# Vector 6 Occ=2.000000D+00 E=-4.458187D-01
# MO Center= -5.0D-01, 1.3D-01, 3.6D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.264219 1 C pz 5 0.187748 1 C pz
# 38 0.175396 2 O pz 60 -0.175841 3 H s
# 70 0.175843 4 H s
#
# Vector 7 Occ=2.000000D+00 E=-4.326184D-01
# MO Center= -1.9D-01, -2.8D-01, -7.5D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.241676 2 O px 80 0.204249 5 H s
# 8 -0.201684 1 C py 40 0.185514 2 O px
# 7 -0.165694 1 C px 32 0.163184 2 O px
#
# Vector 8 Occ=2.000000D+00 E=-3.454150D-01
# MO Center= 1.4D-01, -1.4D-01, -3.6D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.259124 2 O py 39 -0.237683 2 O s
# 41 0.199081 2 O py 33 0.181241 2 O py
# 8 -0.168014 1 C py 80 0.164847 5 H s
# 36 -0.154580 2 O px 35 -0.152689 2 O s
#
# Vector 9 Occ=2.000000D+00 E=-2.842623D-01
# MO Center= 3.5D-01, 4.4D-02, 1.2D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.384324 2 O pz 42 0.355195 2 O pz
# 34 0.264325 2 O pz
#
# Vector 10 Occ=0.000000D+00 E=-1.268271D-02
# MO Center= 1.9D-01, 1.1D+00, 2.8D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.099259 1 C s 62 -0.994872 3 H s
# 72 -0.994862 4 H s 92 -0.860777 6 H s
# 82 -0.762437 5 H s 10 0.581247 1 C s
# 91 -0.421820 6 H s 81 -0.356530 5 H s
# 61 -0.305858 3 H s 71 -0.305856 4 H s
#
# Vector 11 Occ=0.000000D+00 E= 9.649125D-03
# MO Center= -9.9D-01, 1.1D-01, 3.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.900469 1 C s 82 -1.298875 5 H s
# 43 -1.103653 2 O s 62 -1.083613 3 H s
# 72 -1.083624 4 H s 92 0.991342 6 H s
# 10 0.365352 1 C s 91 0.354509 6 H s
# 11 0.180318 1 C px 81 -0.168225 5 H s
#
# Vector 12 Occ=0.000000D+00 E= 3.228799D-02
# MO Center= -1.4D+00, 9.6D-01, 2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.373270 3 H s 72 -3.373276 4 H s
# 17 1.141317 1 C pz 16 -0.302294 1 C py
#
# Vector 13 Occ=0.000000D+00 E= 3.721322D-02
# MO Center= -1.2D+00, -1.3D+00, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.519245 5 H s 62 -1.588003 3 H s
# 72 -1.588012 4 H s 16 0.817453 1 C py
# 15 0.406625 1 C px 91 -0.294300 6 H s
# 10 0.259006 1 C s 17 0.216522 1 C pz
# 43 -0.212081 2 O s 44 0.177276 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 6.995972D-02
# MO Center= 3.0D-02, 3.4D-01, 9.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 2.854365 6 H s 15 -2.468289 1 C px
# 14 -1.772052 1 C s 43 1.750403 2 O s
# 62 -1.462038 3 H s 72 -1.462000 4 H s
# 82 1.210636 5 H s 10 -0.624604 1 C s
# 44 -0.619903 2 O px 16 0.340776 1 C py
#
# Vector 15 Occ=0.000000D+00 E= 8.367723D-02
# MO Center= -8.8D-02, 8.1D-01, 2.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 4.287136 5 H s 16 3.760835 1 C py
# 14 2.910717 1 C s 62 -2.735660 3 H s
# 72 -2.735778 4 H s 92 -1.384333 6 H s
# 43 -1.291164 2 O s 91 1.133698 6 H s
# 17 0.996179 1 C pz 81 0.958544 5 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.015135D-01
# MO Center= -7.1D-01, -7.0D-01, -1.9D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 4.644480 3 H s 72 -4.644380 4 H s
# 17 4.169025 1 C pz 61 1.209102 3 H s
# 71 -1.209067 4 H s 16 -1.104283 1 C py
# 46 -0.522055 2 O pz 13 0.218279 1 C pz
#
# Vector 17 Occ=0.000000D+00 E= 1.178797D-01
# MO Center= -1.6D+00, -4.1D-02, -1.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.222842 1 C s 82 -4.457838 5 H s
# 62 -2.747420 3 H s 72 -2.747467 4 H s
# 43 -2.003669 2 O s 81 -1.346859 5 H s
# 16 -1.113016 1 C py 15 -1.082020 1 C px
# 10 -0.786674 1 C s 61 -0.563593 3 H s
#
# Vector 18 Occ=0.000000D+00 E= 1.604273D-01
# MO Center= 3.3D-01, 5.8D-01, 1.5D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.251881 1 C s 91 -2.116900 6 H s
# 10 -1.513429 1 C s 39 1.481917 2 O s
# 81 1.440336 5 H s 92 1.401073 6 H s
# 62 -0.947377 3 H s 72 -0.947496 4 H s
# 16 0.719453 1 C py 12 0.692650 1 C py
#
# Vector 19 Occ=0.000000D+00 E= 1.757888D-01
# MO Center= -6.2D-01, -5.2D-01, -1.4D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.860206 5 H s 10 -2.997222 1 C s
# 14 -2.722912 1 C s 61 1.568820 3 H s
# 71 1.568820 4 H s 12 -1.535684 1 C py
# 81 -1.433135 5 H s 43 1.376267 2 O s
# 62 -1.285064 3 H s 72 -1.285072 4 H s
#
# Vector 20 Occ=0.000000D+00 E= 1.764215D-01
# MO Center= -1.1D+00, 6.8D-01, 1.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.229766 3 H s 72 -3.229826 4 H s
# 61 -2.259625 3 H s 71 2.259593 4 H s
# 13 -1.789825 1 C pz 17 1.034074 1 C pz
# 12 0.474044 1 C py 60 -0.446019 3 H s
# 70 0.446027 4 H s 46 0.431305 2 O pz
#
# Vector 21 Occ=0.000000D+00 E= 1.843705D-01
# MO Center= 5.5D-01, -4.0D-01, -1.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.823479 1 C s 10 5.561876 1 C s
# 43 -2.991380 2 O s 82 2.475237 5 H s
# 62 -2.248575 3 H s 72 -2.248459 4 H s
# 16 2.232594 1 C py 44 2.037368 2 O px
# 81 -1.944582 5 H s 6 -1.313720 1 C s
#
# Vector 22 Occ=0.000000D+00 E= 2.035861D-01
# MO Center= 1.3D-02, -1.5D-01, -4.0D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.008918 1 C s 43 -3.981192 2 O s
# 91 3.137859 6 H s 10 2.703128 1 C s
# 82 -2.223800 5 H s 61 -1.501891 3 H s
# 71 -1.501831 4 H s 81 -1.382468 5 H s
# 39 1.360053 2 O s 11 -1.348498 1 C px
#
# Vector 23 Occ=0.000000D+00 E= 2.093476D-01
# MO Center= 5.3D-01, -5.0D-02, -1.3D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 2.259592 3 H s 72 -2.259614 4 H s
# 17 2.164572 1 C pz 46 -1.880312 2 O pz
# 16 -0.573296 1 C py 42 0.545086 2 O pz
# 45 0.497989 2 O py 13 0.310823 1 C pz
# 60 0.240538 3 H s 70 -0.240533 4 H s
#
# Vector 24 Occ=0.000000D+00 E= 2.397262D-01
# MO Center= 3.5D-01, 1.1D-01, 2.9D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.940000 1 C s 91 -5.283119 6 H s
# 43 3.620094 2 O s 45 3.351881 2 O py
# 61 -2.728850 3 H s 71 -2.728900 4 H s
# 10 2.575313 1 C s 92 -1.482047 6 H s
# 62 -1.182172 3 H s 72 -1.182299 4 H s
#
# Vector 25 Occ=0.000000D+00 E= 2.629253D-01
# MO Center= -1.8D-01, -9.9D-02, -2.6D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.354117 1 C s 81 -3.187127 5 H s
# 61 -2.370859 3 H s 71 -2.370864 4 H s
# 62 -2.131727 3 H s 72 -2.131716 4 H s
# 15 -2.106581 1 C px 44 -2.015192 2 O px
# 92 1.712199 6 H s 10 1.516545 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 3.281867D-01
# MO Center= 1.9D-01, -3.4D-01, -9.1D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.530939 1 C s 43 -11.942384 2 O s
# 10 7.832952 1 C s 82 -2.807497 5 H s
# 91 2.674287 6 H s 44 2.511606 2 O px
# 81 -2.031487 5 H s 11 1.764976 1 C px
# 39 1.753483 2 O s 61 -1.459937 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 4.146106D-01
# MO Center= -6.7D-01, 3.8D-01, 1.0D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 2.408101 1 C py 81 2.106134 5 H s
# 10 -1.888328 1 C s 82 1.658858 5 H s
# 80 -1.303589 5 H s 14 1.275129 1 C s
# 12 -1.028738 1 C py 61 -0.995946 3 H s
# 71 -0.996014 4 H s 92 -0.907071 6 H s
#
# Vector 28 Occ=0.000000D+00 E= 4.230307D-01
# MO Center= -7.7D-01, -2.3D-01, -6.1D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.095830 1 C pz 61 1.814474 3 H s
# 71 -1.814434 4 H s 62 1.289902 3 H s
# 72 -1.289864 4 H s 60 -1.096586 3 H s
# 70 1.096563 4 H s 13 -0.755149 1 C pz
# 16 -0.555171 1 C py 46 -0.431666 2 O pz
#
# Vector 29 Occ=0.000000D+00 E= 5.083365D-01
# MO Center= 3.2D-01, 3.5D-01, 9.1D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.543818 1 C s 91 -5.102078 6 H s
# 14 4.239772 1 C s 61 -2.141975 3 H s
# 71 -2.141943 4 H s 12 2.007497 1 C py
# 82 -1.853854 5 H s 45 1.794047 2 O py
# 81 1.677325 5 H s 90 1.641385 6 H s
#
#
# center of mass
# --------------
# x = 0.12480330 y = -0.02946939 z = -0.00780422
#
# moments of inertia (a.u.)
# ------------------
# 14.090434919360 -1.944998046574 -0.515256278608
# -1.944998046574 73.253807416780 -0.660904344505
# -0.515256278608 -0.660904344505 75.574084045367
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
#
# 1 1 0 0 -0.392473 -0.242321 -0.242321 0.092169
# 1 0 1 0 0.543566 0.184703 0.184703 0.174161
# 1 0 0 1 0.143966 0.048913 0.048913 0.046141
#
# 2 2 0 0 -10.021157 -25.916021 -25.916021 41.810885
# 2 1 1 0 1.581402 -0.513024 -0.513024 2.607450
# 2 1 0 1 0.418847 -0.135909 -0.135909 0.690665
# 2 0 2 0 -9.011143 -8.540673 -8.540673 8.070204
# 2 0 1 1 0.365339 -0.135757 -0.135757 0.636852
# 2 0 0 2 -10.293749 -8.064062 -8.064062 5.834375
#
# Line search:
# step= 1.00 grad=-5.9D-06 hess= 2.9D-06 energy= -115.771309 mode=accept
# new step= 1.00 predicted energy= -115.771309
#
# --------
# Step 3
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -0.66479466 -0.02660750 -0.00704800
# 2 O 8.0000 0.75936386 -0.05470295 -0.01448668
# 3 H 1.0000 -1.06414324 0.67784985 -0.74183531
# 4 H 1.0000 -1.06414661 0.22176143 0.98011092
# 5 H 1.0000 -0.99725737 -1.02730349 -0.27210058
# 6 H 1.0000 1.08817801 0.81712266 0.21642298
#
# Atomic Mass
# -----------
#
# C 12.000000
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 40.2532183438
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.0921689982 0.1741605343 0.0461406617
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# O 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
# Time after variat. SCF: 79.2
# Time prior to 1st pass: 79.2
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256062
# Stack Space remaining (MW): 62.26 62258508
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -115.7713096271 -1.56D+02 1.14D-06 1.40D-08 81.1
# d= 0,ls=0.0,diis 2 -115.7713096261 9.06D-10 6.62D-07 2.54D-08 83.1
#
#
# Total DFT energy = -115.771309626150
# One electron energy = -236.855594797460
# Coulomb energy = 96.346965230655
# Exchange-Corr. energy = -15.515898403185
# Nuclear repulsion energy = 40.253218343840
#
# Numeric. integr. density = 18.000001995396
#
# Total iterative time = 3.9s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.913267D+01
# MO Center= 7.6D-01, -5.5D-02, -1.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552673 2 O s 31 0.463517 2 O s
#
# Vector 2 Occ=2.000000D+00 E=-1.021649D+01
# MO Center= -6.6D-01, -2.7D-02, -7.0D-03, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565235 1 C s 2 0.453276 1 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.024835D+00
# MO Center= 5.8D-01, 9.0D-02, 2.4D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.522087 2 O s 39 0.310040 2 O s
# 31 -0.174035 2 O s
#
# Vector 4 Occ=2.000000D+00 E=-6.895511D-01
# MO Center= -4.5D-01, -6.0D-03, -1.6D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.425994 1 C s 10 0.175215 1 C s
# 35 -0.153937 2 O s 2 -0.151166 1 C s
#
# Vector 5 Occ=2.000000D+00 E=-5.148801D-01
# MO Center= 1.1D-01, 1.4D-01, 3.8D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.223309 2 O py 90 0.182821 6 H s
# 36 0.175828 2 O px 7 -0.159942 1 C px
# 33 0.156303 2 O py
#
# Vector 6 Occ=2.000000D+00 E=-4.458219D-01
# MO Center= -5.0D-01, 1.3D-01, 3.6D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.264222 1 C pz 5 0.187750 1 C pz
# 38 0.175388 2 O pz 60 -0.175843 3 H s
# 70 0.175845 4 H s
#
# Vector 7 Occ=2.000000D+00 E=-4.326168D-01
# MO Center= -1.9D-01, -2.8D-01, -7.5D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.241664 2 O px 80 0.204255 5 H s
# 8 -0.201695 1 C py 40 0.185504 2 O px
# 7 -0.165689 1 C px 32 0.163176 2 O px
#
# Vector 8 Occ=2.000000D+00 E=-3.454093D-01
# MO Center= 1.4D-01, -1.4D-01, -3.6D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.259127 2 O py 39 -0.237700 2 O s
# 41 0.199081 2 O py 33 0.181244 2 O py
# 8 -0.168004 1 C py 80 0.164839 5 H s
# 36 -0.154587 2 O px 35 -0.152701 2 O s
#
# Vector 9 Occ=2.000000D+00 E=-2.842595D-01
# MO Center= 3.5D-01, 4.4D-02, 1.2D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.384326 2 O pz 42 0.355197 2 O pz
# 34 0.264326 2 O pz
#
# Vector 10 Occ=0.000000D+00 E=-1.268463D-02
# MO Center= 1.9D-01, 1.1D+00, 2.8D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.099147 1 C s 62 -0.994849 3 H s
# 72 -0.994839 4 H s 92 -0.860765 6 H s
# 82 -0.762381 5 H s 10 0.581249 1 C s
# 91 -0.421856 6 H s 81 -0.356541 5 H s
# 61 -0.305844 3 H s 71 -0.305842 4 H s
#
# Vector 11 Occ=0.000000D+00 E= 9.647825D-03
# MO Center= -9.9D-01, 1.1D-01, 3.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.900558 1 C s 82 -1.298755 5 H s
# 43 -1.103663 2 O s 62 -1.083699 3 H s
# 72 -1.083710 4 H s 92 0.991300 6 H s
# 10 0.365359 1 C s 91 0.354520 6 H s
# 11 0.180317 1 C px 81 -0.168229 5 H s
#
# Vector 12 Occ=0.000000D+00 E= 3.228624D-02
# MO Center= -1.4D+00, 9.6D-01, 2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.373309 3 H s 72 -3.373316 4 H s
# 17 1.141362 1 C pz 16 -0.302306 1 C py
#
# Vector 13 Occ=0.000000D+00 E= 3.721377D-02
# MO Center= -1.2D+00, -1.3D+00, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.519320 5 H s 62 -1.587939 3 H s
# 72 -1.587949 4 H s 16 0.817433 1 C py
# 15 0.406573 1 C px 91 -0.294327 6 H s
# 10 0.258953 1 C s 17 0.216517 1 C pz
# 43 -0.211963 2 O s 44 0.177248 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 6.995959D-02
# MO Center= 3.1D-02, 3.4D-01, 9.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 2.854418 6 H s 15 -2.468313 1 C px
# 14 -1.772051 1 C s 43 1.750402 2 O s
# 62 -1.461911 3 H s 72 -1.461874 4 H s
# 82 1.210356 5 H s 10 -0.624569 1 C s
# 44 -0.619908 2 O px 16 0.340611 1 C py
#
# Vector 15 Occ=0.000000D+00 E= 8.367518D-02
# MO Center= -8.8D-02, 8.1D-01, 2.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 4.287115 5 H s 16 3.760843 1 C py
# 14 2.911040 1 C s 62 -2.735801 3 H s
# 72 -2.735918 4 H s 92 -1.384270 6 H s
# 43 -1.291145 2 O s 91 1.133668 6 H s
# 17 0.996181 1 C pz 81 0.958475 5 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.015146D-01
# MO Center= -7.1D-01, -7.0D-01, -1.9D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 4.644447 3 H s 72 -4.644347 4 H s
# 17 4.169022 1 C pz 61 1.209103 3 H s
# 71 -1.209068 4 H s 16 -1.104283 1 C py
# 46 -0.522065 2 O pz 13 0.218280 1 C pz
#
# Vector 17 Occ=0.000000D+00 E= 1.178789D-01
# MO Center= -1.6D+00, -4.1D-02, -1.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.222655 1 C s 82 -4.457810 5 H s
# 62 -2.747378 3 H s 72 -2.747425 4 H s
# 43 -2.003617 2 O s 81 -1.346919 5 H s
# 16 -1.113076 1 C py 15 -1.082012 1 C px
# 10 -0.786716 1 C s 61 -0.563522 3 H s
#
# Vector 18 Occ=0.000000D+00 E= 1.604245D-01
# MO Center= 3.3D-01, 5.8D-01, 1.5D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.252327 1 C s 91 -2.117006 6 H s
# 10 -1.513285 1 C s 39 1.481949 2 O s
# 81 1.440117 5 H s 92 1.401039 6 H s
# 62 -0.947677 3 H s 72 -0.947796 4 H s
# 16 0.719662 1 C py 12 0.692515 1 C py
#
# Vector 19 Occ=0.000000D+00 E= 1.757884D-01
# MO Center= -6.2D-01, -5.3D-01, -1.4D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.860843 5 H s 10 -2.996306 1 C s
# 14 -2.722669 1 C s 61 1.568790 3 H s
# 71 1.568797 4 H s 12 -1.535787 1 C py
# 81 -1.433459 5 H s 43 1.375873 2 O s
# 62 -1.285313 3 H s 72 -1.285330 4 H s
#
# Vector 20 Occ=0.000000D+00 E= 1.764191D-01
# MO Center= -1.1D+00, 6.8D-01, 1.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.229832 3 H s 72 -3.229888 4 H s
# 61 -2.259625 3 H s 71 2.259588 4 H s
# 13 -1.789806 1 C pz 17 1.034127 1 C pz
# 12 0.474041 1 C py 60 -0.446013 3 H s
# 70 0.446020 4 H s 46 0.431264 2 O pz
#
# Vector 21 Occ=0.000000D+00 E= 1.843726D-01
# MO Center= 5.5D-01, -4.0D-01, -1.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.823939 1 C s 10 5.562624 1 C s
# 43 -2.991737 2 O s 82 2.474521 5 H s
# 62 -2.248270 3 H s 72 -2.248154 4 H s
# 16 2.232339 1 C py 44 2.037611 2 O px
# 81 -1.944431 5 H s 6 -1.313853 1 C s
#
# Vector 22 Occ=0.000000D+00 E= 2.035858D-01
# MO Center= 1.2D-02, -1.5D-01, -4.0D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.009121 1 C s 43 -3.981162 2 O s
# 91 3.137711 6 H s 10 2.703133 1 C s
# 82 -2.223817 5 H s 61 -1.501920 3 H s
# 71 -1.501861 4 H s 81 -1.382450 5 H s
# 39 1.360083 2 O s 11 -1.348504 1 C px
#
# Vector 23 Occ=0.000000D+00 E= 2.093485D-01
# MO Center= 5.3D-01, -5.0D-02, -1.3D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 2.259502 3 H s 72 -2.259524 4 H s
# 17 2.164525 1 C pz 46 -1.880316 2 O pz
# 16 -0.573284 1 C py 42 0.545092 2 O pz
# 45 0.497990 2 O py 13 0.310854 1 C pz
# 60 0.240546 3 H s 70 -0.240540 4 H s
#
# Vector 24 Occ=0.000000D+00 E= 2.397267D-01
# MO Center= 3.5D-01, 1.1D-01, 2.9D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.940124 1 C s 91 -5.283206 6 H s
# 43 3.620433 2 O s 45 3.351887 2 O py
# 61 -2.728900 3 H s 71 -2.728950 4 H s
# 10 2.575184 1 C s 92 -1.481888 6 H s
# 62 -1.182311 3 H s 72 -1.182438 4 H s
#
# Vector 25 Occ=0.000000D+00 E= 2.629265D-01
# MO Center= -1.8D-01, -9.9D-02, -2.6D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.353870 1 C s 81 -3.187134 5 H s
# 61 -2.370713 3 H s 71 -2.370718 4 H s
# 62 -2.131677 3 H s 72 -2.131666 4 H s
# 15 -2.106572 1 C px 44 -2.015216 2 O px
# 92 1.712260 6 H s 10 1.516558 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 3.281885D-01
# MO Center= 1.9D-01, -3.4D-01, -9.1D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.530785 1 C s 43 -11.942242 2 O s
# 10 7.832697 1 C s 82 -2.807417 5 H s
# 91 2.674210 6 H s 44 2.511583 2 O px
# 81 -2.031436 5 H s 11 1.764934 1 C px
# 39 1.753516 2 O s 61 -1.459890 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 4.146082D-01
# MO Center= -6.7D-01, 3.8D-01, 1.0D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 2.408121 1 C py 81 2.106105 5 H s
# 10 -1.888536 1 C s 82 1.658893 5 H s
# 80 -1.303570 5 H s 14 1.275071 1 C s
# 12 -1.028756 1 C py 61 -0.995937 3 H s
# 71 -0.996005 4 H s 92 -0.907060 6 H s
#
# Vector 28 Occ=0.000000D+00 E= 4.230299D-01
# MO Center= -7.7D-01, -2.3D-01, -6.1D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.095816 1 C pz 61 1.814494 3 H s
# 71 -1.814454 4 H s 62 1.289877 3 H s
# 72 -1.289839 4 H s 60 -1.096581 3 H s
# 70 1.096558 4 H s 13 -0.755122 1 C pz
# 16 -0.555167 1 C py 46 -0.431665 2 O pz
#
# Vector 29 Occ=0.000000D+00 E= 5.083329D-01
# MO Center= 3.2D-01, 3.5D-01, 9.1D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.544143 1 C s 91 -5.102151 6 H s
# 14 4.239733 1 C s 61 -2.142047 3 H s
# 71 -2.142015 4 H s 12 2.007449 1 C py
# 82 -1.853757 5 H s 45 1.794059 2 O py
# 81 1.677259 5 H s 90 1.641370 6 H s
#
#
# center of mass
# --------------
# x = 0.12480330 y = -0.02946939 z = -0.00780422
#
# moments of inertia (a.u.)
# ------------------
# 14.090434919360 -1.944998046574 -0.515256278608
# -1.944998046574 73.253807416780 -0.660904344505
# -0.515256278608 -0.660904344505 75.574084045367
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
#
# 1 1 0 0 -0.392449 -0.242309 -0.242309 0.092169
# 1 0 1 0 0.543475 0.184657 0.184657 0.174161
# 1 0 0 1 0.143942 0.048901 0.048901 0.046141
#
# 2 2 0 0 -10.021126 -25.916005 -25.916005 41.810885
# 2 1 1 0 1.581377 -0.513036 -0.513036 2.607450
# 2 1 0 1 0.418841 -0.135912 -0.135912 0.690665
# 2 0 2 0 -9.011170 -8.540687 -8.540687 8.070204
# 2 0 1 1 0.365337 -0.135758 -0.135758 0.636852
# 2 0 0 2 -10.293769 -8.064072 -8.064072 5.834375
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.256280 -0.050281 -0.013319 -0.000351 0.000035 0.000009
# 2 O 1.434990 -0.103374 -0.027376 0.000165 -0.000111 -0.000029
# 3 H -2.010939 1.280950 -1.401865 0.000047 0.000010 0.000048
# 4 H -2.010946 0.419068 1.852141 0.000047 0.000032 -0.000037
# 5 H -1.884543 -1.941322 -0.514196 0.000163 0.000028 0.000007
# 6 H 2.056358 1.544138 0.408980 -0.000072 0.000006 0.000002
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 6.84 |
# ----------------------------------------
# | WALL | 0.01 | 6.84 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 3 -115.77130963 -3.2D-06 0.00010 0.00005 0.00081 0.00206 92.8
# ok ok ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.42446 0.00010
# 2 Stretch 1 3 1.09346 -0.00004
# 3 Stretch 1 4 1.09346 -0.00004
# 4 Stretch 1 5 1.08728 -0.00008
# 5 Stretch 2 6 0.95996 -0.00002
# 6 Bend 1 2 6 108.86199 -0.00007
# 7 Bend 2 1 3 111.98338 -0.00001
# 8 Bend 2 1 4 111.98337 -0.00001
# 9 Bend 2 1 5 106.63568 -0.00010
# 10 Bend 3 1 4 109.08312 0.00001
# 11 Bend 3 1 5 108.50914 0.00006
# 12 Bend 4 1 5 108.50911 0.00006
# 13 Torsion 3 1 2 6 61.44973 -0.00000
# 14 Torsion 4 1 2 6 -61.45091 0.00000
# 15 Torsion 5 1 2 6 179.99943 0.00000
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# O 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
# Time after variat. SCF: 92.8
# Time prior to 1st pass: 92.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256062
# Stack Space remaining (MW): 62.26 62258508
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -115.7713097980 -1.56D+02 1.08D-05 8.68D-07 94.8
# d= 0,ls=0.0,diis 2 -115.7713099148 -1.17D-07 1.44D-06 3.43D-08 96.7
#
#
# Total DFT energy = -115.771309914847
# One electron energy = -236.859344807568
# Coulomb energy = 96.348849045926
# Exchange-Corr. energy = -15.515926506471
# Nuclear repulsion energy = 40.255112353265
#
# Numeric. integr. density = 18.000002047352
#
# Total iterative time = 3.9s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.913263D+01
# MO Center= 7.6D-01, -5.4D-02, -1.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552673 2 O s 31 0.463517 2 O s
#
# Vector 2 Occ=2.000000D+00 E=-1.021657D+01
# MO Center= -6.6D-01, -2.7D-02, -7.1D-03, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565235 1 C s 2 0.453276 1 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.024891D+00
# MO Center= 5.8D-01, 9.0D-02, 2.4D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.522086 2 O s 39 0.310029 2 O s
# 31 -0.174036 2 O s
#
# Vector 4 Occ=2.000000D+00 E=-6.895718D-01
# MO Center= -4.5D-01, -6.0D-03, -1.6D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.425919 1 C s 10 0.175238 1 C s
# 35 -0.153887 2 O s 2 -0.151149 1 C s
#
# Vector 5 Occ=2.000000D+00 E=-5.149314D-01
# MO Center= 1.1D-01, 1.4D-01, 3.8D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.223218 2 O py 90 0.182863 6 H s
# 36 0.176128 2 O px 7 -0.160247 1 C px
# 33 0.156238 2 O py
#
# Vector 6 Occ=2.000000D+00 E=-4.458342D-01
# MO Center= -5.0D-01, 1.3D-01, 3.6D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.264215 1 C pz 5 0.187739 1 C pz
# 38 0.175475 2 O pz 60 -0.175808 3 H s
# 70 0.175810 4 H s
#
# Vector 7 Occ=2.000000D+00 E=-4.326879D-01
# MO Center= -1.9D-01, -2.8D-01, -7.5D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.241371 2 O px 80 0.204256 5 H s
# 8 -0.201899 1 C py 40 0.185272 2 O px
# 7 -0.165419 1 C px 32 0.162980 2 O px
#
# Vector 8 Occ=2.000000D+00 E=-3.452983D-01
# MO Center= 1.4D-01, -1.4D-01, -3.6D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.259100 2 O py 39 -0.237617 2 O s
# 41 0.199079 2 O py 33 0.181223 2 O py
# 8 -0.168037 1 C py 80 0.164888 5 H s
# 36 -0.154623 2 O px 35 -0.152579 2 O s
#
# Vector 9 Occ=2.000000D+00 E=-2.842500D-01
# MO Center= 3.5D-01, 4.4D-02, 1.2D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.384285 2 O pz 42 0.355163 2 O pz
# 34 0.264292 2 O pz
#
# Vector 10 Occ=0.000000D+00 E=-1.267988D-02
# MO Center= 1.9D-01, 1.1D+00, 2.8D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.099547 1 C s 62 -0.995025 3 H s
# 72 -0.995015 4 H s 92 -0.860909 6 H s
# 82 -0.762280 5 H s 10 0.581562 1 C s
# 91 -0.422085 6 H s 81 -0.356487 5 H s
# 61 -0.305959 3 H s 71 -0.305957 4 H s
#
# Vector 11 Occ=0.000000D+00 E= 9.635815D-03
# MO Center= -9.8D-01, 1.1D-01, 3.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.900475 1 C s 82 -1.300296 5 H s
# 43 -1.103499 2 O s 62 -1.082928 3 H s
# 72 -1.082938 4 H s 92 0.991448 6 H s
# 10 0.365781 1 C s 91 0.354800 6 H s
# 11 0.180181 1 C px 81 -0.168756 5 H s
#
# Vector 12 Occ=0.000000D+00 E= 3.228782D-02
# MO Center= -1.4D+00, 9.6D-01, 2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.372842 3 H s 72 -3.372851 4 H s
# 17 1.141170 1 C pz 16 -0.302254 1 C py
#
# Vector 13 Occ=0.000000D+00 E= 3.722180D-02
# MO Center= -1.2D+00, -1.3D+00, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.518522 5 H s 62 -1.588650 3 H s
# 72 -1.588653 4 H s 16 0.816989 1 C py
# 15 0.407057 1 C px 91 -0.294296 6 H s
# 10 0.259261 1 C s 17 0.216398 1 C pz
# 43 -0.212862 2 O s 44 0.177494 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 6.996059D-02
# MO Center= 2.9D-02, 3.4D-01, 9.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 2.852198 6 H s 15 -2.468174 1 C px
# 14 -1.769766 1 C s 43 1.750029 2 O s
# 62 -1.463156 3 H s 72 -1.463120 4 H s
# 82 1.212517 5 H s 10 -0.625144 1 C s
# 44 -0.619935 2 O px 16 0.343090 1 C py
#
# Vector 15 Occ=0.000000D+00 E= 8.368676D-02
# MO Center= -8.7D-02, 8.1D-01, 2.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 4.286325 5 H s 16 3.760320 1 C py
# 14 2.913041 1 C s 62 -2.734263 3 H s
# 72 -2.734374 4 H s 92 -1.387125 6 H s
# 43 -1.295728 2 O s 91 1.135317 6 H s
# 17 0.996040 1 C pz 81 0.958084 5 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.015237D-01
# MO Center= -7.1D-01, -7.0D-01, -1.9D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 4.644957 3 H s 72 -4.644864 4 H s
# 17 4.169473 1 C pz 61 1.208796 3 H s
# 71 -1.208764 4 H s 16 -1.104398 1 C py
# 46 -0.522192 2 O pz 13 0.218065 1 C pz
#
# Vector 17 Occ=0.000000D+00 E= 1.178791D-01
# MO Center= -1.6D+00, -4.2D-02, -1.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.224134 1 C s 82 -4.457764 5 H s
# 62 -2.748361 3 H s 72 -2.748400 4 H s
# 43 -2.002724 2 O s 81 -1.346678 5 H s
# 16 -1.112878 1 C py 15 -1.085405 1 C px
# 10 -0.784866 1 C s 61 -0.564148 3 H s
#
# Vector 18 Occ=0.000000D+00 E= 1.603677D-01
# MO Center= 3.3D-01, 5.8D-01, 1.5D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.249427 1 C s 91 -2.115914 6 H s
# 10 -1.511498 1 C s 39 1.478773 2 O s
# 81 1.445089 5 H s 92 1.400443 6 H s
# 62 -0.941107 3 H s 72 -0.941227 4 H s
# 16 0.714802 1 C py 12 0.696169 1 C py
#
# Vector 19 Occ=0.000000D+00 E= 1.757999D-01
# MO Center= -6.2D-01, -5.2D-01, -1.4D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.855524 5 H s 10 -3.018721 1 C s
# 14 -2.734610 1 C s 61 1.572859 3 H s
# 71 1.572837 4 H s 12 -1.533592 1 C py
# 81 -1.424050 5 H s 43 1.386823 2 O s
# 62 -1.284678 3 H s 72 -1.284653 4 H s
#
# Vector 20 Occ=0.000000D+00 E= 1.764167D-01
# MO Center= -1.1D+00, 6.8D-01, 1.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.227873 3 H s 72 -3.227942 4 H s
# 61 -2.259601 3 H s 71 2.259591 4 H s
# 13 -1.789949 1 C pz 17 1.032503 1 C pz
# 12 0.474068 1 C py 60 -0.446080 3 H s
# 70 0.446090 4 H s 46 0.431992 2 O pz
#
# Vector 21 Occ=0.000000D+00 E= 1.843948D-01
# MO Center= 5.4D-01, -4.0D-01, -1.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.821810 1 C s 10 5.556949 1 C s
# 43 -2.991327 2 O s 82 2.484058 5 H s
# 62 -2.253310 3 H s 72 -2.253200 4 H s
# 16 2.236097 1 C py 44 2.036004 2 O px
# 81 -1.945819 5 H s 6 -1.313007 1 C s
#
# Vector 22 Occ=0.000000D+00 E= 2.036942D-01
# MO Center= 1.4D-02, -1.5D-01, -4.1D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.014412 1 C s 43 -3.982972 2 O s
# 91 3.138855 6 H s 10 2.697779 1 C s
# 82 -2.218268 5 H s 61 -1.500537 3 H s
# 71 -1.500475 4 H s 81 -1.387655 5 H s
# 39 1.363475 2 O s 11 -1.350708 1 C px
#
# Vector 23 Occ=0.000000D+00 E= 2.093532D-01
# MO Center= 5.3D-01, -4.9D-02, -1.3D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 2.261027 3 H s 72 -2.261052 4 H s
# 17 2.165611 1 C pz 46 -1.880612 2 O pz
# 16 -0.573570 1 C py 42 0.545121 2 O pz
# 45 0.498072 2 O py 13 0.310883 1 C pz
# 60 0.240665 3 H s 70 -0.240659 4 H s
#
# Vector 24 Occ=0.000000D+00 E= 2.397297D-01
# MO Center= 3.5D-01, 1.1D-01, 2.9D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.923925 1 C s 91 -5.283600 6 H s
# 43 3.625974 2 O s 45 3.354333 2 O py
# 61 -2.723254 3 H s 71 -2.723301 4 H s
# 10 2.569643 1 C s 92 -1.482026 6 H s
# 62 -1.178070 3 H s 72 -1.178194 4 H s
#
# Vector 25 Occ=0.000000D+00 E= 2.629026D-01
# MO Center= -1.8D-01, -9.9D-02, -2.6D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.358339 1 C s 81 -3.185546 5 H s
# 61 -2.373863 3 H s 71 -2.373865 4 H s
# 62 -2.131942 3 H s 72 -2.131928 4 H s
# 15 -2.110038 1 C px 44 -2.014333 2 O px
# 92 1.711853 6 H s 10 1.513540 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 3.282056D-01
# MO Center= 1.9D-01, -3.5D-01, -9.1D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.540263 1 C s 43 -11.935482 2 O s
# 10 7.835271 1 C s 82 -2.807259 5 H s
# 91 2.664410 6 H s 44 2.511704 2 O px
# 81 -2.031935 5 H s 11 1.765290 1 C px
# 39 1.751364 2 O s 61 -1.463004 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 4.146148D-01
# MO Center= -6.7D-01, 3.8D-01, 1.0D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 2.407193 1 C py 81 2.107882 5 H s
# 10 -1.888094 1 C s 82 1.656502 5 H s
# 80 -1.302508 5 H s 14 1.277580 1 C s
# 12 -1.026688 1 C py 61 -0.998364 3 H s
# 71 -0.998414 4 H s 92 -0.906906 6 H s
#
# Vector 28 Occ=0.000000D+00 E= 4.230578D-01
# MO Center= -7.7D-01, -2.3D-01, -6.1D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.095844 1 C pz 61 1.814469 3 H s
# 71 -1.814440 4 H s 62 1.289702 3 H s
# 72 -1.289675 4 H s 60 -1.096450 3 H s
# 70 1.096433 4 H s 13 -0.754999 1 C pz
# 16 -0.555161 1 C py 46 -0.431902 2 O pz
#
# Vector 29 Occ=0.000000D+00 E= 5.082548D-01
# MO Center= 3.2D-01, 3.5D-01, 9.2D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.524437 1 C s 91 -5.104114 6 H s
# 14 4.215592 1 C s 61 -2.136793 3 H s
# 71 -2.136765 4 H s 12 2.008944 1 C py
# 82 -1.854859 5 H s 45 1.795993 2 O py
# 81 1.680711 5 H s 90 1.642178 6 H s
#
#
# center of mass
# --------------
# x = 0.12492823 y = -0.02919011 z = -0.00773022
#
# moments of inertia (a.u.)
# ------------------
# 14.088422561792 -1.965848558070 -0.520776725833
# -1.965848558070 73.246401785332 -0.660047270481
# -0.520776725833 -0.660047270481 75.563661526791
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
#
# 1 1 0 0 -0.391811 -0.242894 -0.242894 0.093978
# 1 0 1 0 0.543256 0.182453 0.182453 0.178350
# 1 0 0 1 0.143884 0.048317 0.048317 0.047251
#
# 2 2 0 0 -10.018828 -25.915380 -25.915380 41.811931
# 2 1 1 0 1.582804 -0.519124 -0.519124 2.621052
# 2 1 0 1 0.419219 -0.137524 -0.137524 0.694267
# 2 0 2 0 -9.011806 -8.540008 -8.540008 8.068210
# 2 0 1 1 0.365199 -0.135467 -0.135467 0.636134
# 2 0 0 2 -10.293920 -8.064414 -8.064414 5.834908
#
# Line search:
# step= 1.00 grad=-5.2D-07 hess= 2.4D-07 energy= -115.771310 mode=accept
# new step= 1.00 predicted energy= -115.771310
#
# --------
# Step 4
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -0.66455991 -0.02665544 -0.00706062
# 2 O 8.0000 0.75933296 -0.05435199 -0.01439375
# 3 H 1.0000 -1.06422355 0.67763055 -0.74195216
# 4 H 1.0000 -1.06422677 0.22151332 0.98010402
# 5 H 1.0000 -0.99780714 -1.02726856 -0.27209150
# 6 H 1.0000 1.08868441 0.81725211 0.21645734
#
# Atomic Mass
# -----------
#
# C 12.000000
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 40.2551123533
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.0939783060 0.1783502354 0.0472507494
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# O 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
# Time after variat. SCF: 97.0
# Time prior to 1st pass: 97.0
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256062
# Stack Space remaining (MW): 62.26 62258508
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -115.7713099134 -1.56D+02 2.06D-06 5.40D-08 98.9
# d= 0,ls=0.0,diis 2 -115.7713099071 6.38D-09 1.26D-06 1.28D-07 100.9
#
#
# Total DFT energy = -115.771309907059
# One electron energy = -236.859643611397
# Coulomb energy = 96.349188987411
# Exchange-Corr. energy = -15.515967636338
# Nuclear repulsion energy = 40.255112353265
#
# Numeric. integr. density = 18.000002047555
#
# Total iterative time = 3.9s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.913266D+01
# MO Center= 7.6D-01, -5.4D-02, -1.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552673 2 O s 31 0.463517 2 O s
#
# Vector 2 Occ=2.000000D+00 E=-1.021650D+01
# MO Center= -6.6D-01, -2.7D-02, -7.1D-03, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565235 1 C s 2 0.453275 1 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.024891D+00
# MO Center= 5.8D-01, 9.0D-02, 2.4D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.522096 2 O s 39 0.310035 2 O s
# 31 -0.174039 2 O s
#
# Vector 4 Occ=2.000000D+00 E=-6.895559D-01
# MO Center= -4.5D-01, -6.0D-03, -1.6D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.425904 1 C s 10 0.175232 1 C s
# 35 -0.153873 2 O s 2 -0.151147 1 C s
#
# Vector 5 Occ=2.000000D+00 E=-5.149253D-01
# MO Center= 1.1D-01, 1.4D-01, 3.8D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.223229 2 O py 90 0.182865 6 H s
# 36 0.176124 2 O px 7 -0.160240 1 C px
# 33 0.156246 2 O py
#
# Vector 6 Occ=2.000000D+00 E=-4.458199D-01
# MO Center= -5.0D-01, 1.3D-01, 3.6D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.264199 1 C pz 5 0.187727 1 C pz
# 38 0.175498 2 O pz 60 -0.175805 3 H s
# 70 0.175807 4 H s
#
# Vector 7 Occ=2.000000D+00 E=-4.326767D-01
# MO Center= -1.9D-01, -2.8D-01, -7.5D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.241386 2 O px 80 0.204246 5 H s
# 8 -0.201879 1 C py 40 0.185286 2 O px
# 7 -0.165418 1 C px 32 0.162991 2 O px
#
# Vector 8 Occ=2.000000D+00 E=-3.452948D-01
# MO Center= 1.4D-01, -1.4D-01, -3.6D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.259085 2 O py 39 -0.237593 2 O s
# 41 0.199067 2 O py 33 0.181213 2 O py
# 8 -0.168055 1 C py 80 0.164910 5 H s
# 36 -0.154612 2 O px 35 -0.152563 2 O s
#
# Vector 9 Occ=2.000000D+00 E=-2.842520D-01
# MO Center= 3.5D-01, 4.4D-02, 1.2D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.384278 2 O pz 42 0.355154 2 O pz
# 34 0.264289 2 O pz
#
# Vector 10 Occ=0.000000D+00 E=-1.267780D-02
# MO Center= 1.9D-01, 1.1D+00, 2.8D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.099667 1 C s 62 -0.995054 3 H s
# 72 -0.995043 4 H s 92 -0.860938 6 H s
# 82 -0.762294 5 H s 10 0.581562 1 C s
# 91 -0.422085 6 H s 81 -0.356488 5 H s
# 61 -0.305957 3 H s 71 -0.305955 4 H s
#
# Vector 11 Occ=0.000000D+00 E= 9.637224D-03
# MO Center= -9.8D-01, 1.1D-01, 3.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.900595 1 C s 82 -1.300327 5 H s
# 43 -1.103515 2 O s 62 -1.082964 3 H s
# 72 -1.082974 4 H s 92 0.991452 6 H s
# 10 0.365767 1 C s 91 0.354792 6 H s
# 11 0.180178 1 C px 81 -0.168755 5 H s
#
# Vector 12 Occ=0.000000D+00 E= 3.228958D-02
# MO Center= -1.4D+00, 9.6D-01, 2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.372915 3 H s 72 -3.372924 4 H s
# 17 1.141203 1 C pz 16 -0.302263 1 C py
#
# Vector 13 Occ=0.000000D+00 E= 3.722345D-02
# MO Center= -1.2D+00, -1.3D+00, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.518621 5 H s 62 -1.588689 3 H s
# 72 -1.588693 4 H s 16 0.817026 1 C py
# 15 0.407057 1 C px 91 -0.294307 6 H s
# 10 0.259257 1 C s 17 0.216408 1 C pz
# 43 -0.212848 2 O s 44 0.177492 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 6.996234D-02
# MO Center= 2.9D-02, 3.4D-01, 9.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 2.852176 6 H s 15 -2.468213 1 C px
# 14 -1.769562 1 C s 43 1.750030 2 O s
# 62 -1.463253 3 H s 72 -1.463217 4 H s
# 82 1.212536 5 H s 10 -0.625155 1 C s
# 44 -0.619928 2 O px 16 0.343141 1 C py
#
# Vector 15 Occ=0.000000D+00 E= 8.368847D-02
# MO Center= -8.7D-02, 8.1D-01, 2.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 4.286388 5 H s 16 3.760338 1 C py
# 14 2.912935 1 C s 62 -2.734221 3 H s
# 72 -2.734332 4 H s 92 -1.387182 6 H s
# 43 -1.295730 2 O s 91 1.135324 6 H s
# 17 0.996044 1 C pz 81 0.958078 5 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.015251D-01
# MO Center= -7.1D-01, -7.0D-01, -1.9D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 4.644983 3 H s 72 -4.644891 4 H s
# 17 4.169486 1 C pz 61 1.208782 3 H s
# 71 -1.208749 4 H s 16 -1.104401 1 C py
# 46 -0.522185 2 O pz 13 0.218042 1 C pz
#
# Vector 17 Occ=0.000000D+00 E= 1.178816D-01
# MO Center= -1.6D+00, -4.2D-02, -1.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.224344 1 C s 82 -4.457801 5 H s
# 62 -2.748340 3 H s 72 -2.748380 4 H s
# 43 -2.002822 2 O s 81 -1.346706 5 H s
# 16 -1.112871 1 C py 15 -1.085368 1 C px
# 10 -0.784784 1 C s 61 -0.564203 3 H s
#
# Vector 18 Occ=0.000000D+00 E= 1.603702D-01
# MO Center= 3.3D-01, 5.8D-01, 1.5D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.249770 1 C s 91 -2.116030 6 H s
# 10 -1.511478 1 C s 39 1.478771 2 O s
# 81 1.444969 5 H s 92 1.400491 6 H s
# 62 -0.941417 3 H s 72 -0.941537 4 H s
# 16 0.715016 1 C py 12 0.696082 1 C py
#
# Vector 19 Occ=0.000000D+00 E= 1.758059D-01
# MO Center= -6.2D-01, -5.2D-01, -1.4D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.854762 5 H s 10 -3.020351 1 C s
# 14 -2.736215 1 C s 61 1.573161 3 H s
# 71 1.573136 4 H s 12 -1.533567 1 C py
# 81 -1.423598 5 H s 43 1.387774 2 O s
# 62 -1.284059 3 H s 72 -1.284029 4 H s
#
# Vector 20 Occ=0.000000D+00 E= 1.764236D-01
# MO Center= -1.1D+00, 6.8D-01, 1.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.227693 3 H s 72 -3.227763 4 H s
# 61 -2.259662 3 H s 71 2.259654 4 H s
# 13 -1.790022 1 C pz 17 1.032350 1 C pz
# 12 0.474086 1 C py 60 -0.446087 3 H s
# 70 0.446098 4 H s 46 0.432086 2 O pz
#
# Vector 21 Occ=0.000000D+00 E= 1.843965D-01
# MO Center= 5.4D-01, -4.0D-01, -1.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.820683 1 C s 10 5.556136 1 C s
# 43 -2.990830 2 O s 82 2.485244 5 H s
# 62 -2.253594 3 H s 72 -2.253485 4 H s
# 16 2.236359 1 C py 44 2.035713 2 O px
# 81 -1.946290 5 H s 6 -1.312852 1 C s
#
# Vector 22 Occ=0.000000D+00 E= 2.037012D-01
# MO Center= 1.4D-02, -1.5D-01, -4.1D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.014291 1 C s 43 -3.983215 2 O s
# 91 3.138979 6 H s 10 2.697681 1 C s
# 82 -2.218094 5 H s 61 -1.500461 3 H s
# 71 -1.500399 4 H s 81 -1.387719 5 H s
# 39 1.363668 2 O s 11 -1.350757 1 C px
#
# Vector 23 Occ=0.000000D+00 E= 2.093538D-01
# MO Center= 5.3D-01, -4.9D-02, -1.3D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 2.261185 3 H s 72 -2.261211 4 H s
# 17 2.165677 1 C pz 46 -1.880594 2 O pz
# 16 -0.573587 1 C py 42 0.545117 2 O pz
# 45 0.498068 2 O py 13 0.310789 1 C pz
# 60 0.240644 3 H s 70 -0.240637 4 H s
#
# Vector 24 Occ=0.000000D+00 E= 2.397321D-01
# MO Center= 3.5D-01, 1.1D-01, 2.9D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.924065 1 C s 91 -5.283487 6 H s
# 43 3.625770 2 O s 45 3.354282 2 O py
# 61 -2.723355 3 H s 71 -2.723402 4 H s
# 10 2.569861 1 C s 92 -1.482077 6 H s
# 62 -1.178007 3 H s 72 -1.178130 4 H s
#
# Vector 25 Occ=0.000000D+00 E= 2.629045D-01
# MO Center= -1.8D-01, -9.9D-02, -2.6D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.358057 1 C s 81 -3.185549 5 H s
# 61 -2.373830 3 H s 71 -2.373832 4 H s
# 62 -2.131925 3 H s 72 -2.131911 4 H s
# 15 -2.110076 1 C px 44 -2.014333 2 O px
# 92 1.711851 6 H s 10 1.513516 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 3.282093D-01
# MO Center= 1.9D-01, -3.5D-01, -9.1D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.540463 1 C s 43 -11.935585 2 O s
# 10 7.835628 1 C s 82 -2.807294 5 H s
# 91 2.664423 6 H s 44 2.511764 2 O px
# 81 -2.032020 5 H s 11 1.765420 1 C px
# 39 1.751241 2 O s 61 -1.463057 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 4.146207D-01
# MO Center= -6.7D-01, 3.8D-01, 1.0D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 2.407172 1 C py 81 2.107818 5 H s
# 10 -1.888031 1 C s 82 1.656477 5 H s
# 80 -1.302533 5 H s 14 1.277702 1 C s
# 12 -1.026726 1 C py 61 -0.998366 3 H s
# 71 -0.998416 4 H s 92 -0.906909 6 H s
#
# Vector 28 Occ=0.000000D+00 E= 4.230637D-01
# MO Center= -7.7D-01, -2.3D-01, -6.1D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.095841 1 C pz 61 1.814424 3 H s
# 71 -1.814395 4 H s 62 1.289725 3 H s
# 72 -1.289699 4 H s 60 -1.096477 3 H s
# 70 1.096460 4 H s 13 -0.755058 1 C pz
# 16 -0.555160 1 C py 46 -0.431888 2 O pz
#
# Vector 29 Occ=0.000000D+00 E= 5.082596D-01
# MO Center= 3.2D-01, 3.5D-01, 9.2D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.524641 1 C s 91 -5.104331 6 H s
# 14 4.215569 1 C s 61 -2.136722 3 H s
# 71 -2.136694 4 H s 12 2.008722 1 C py
# 82 -1.854568 5 H s 45 1.796017 2 O py
# 81 1.680534 5 H s 90 1.642226 6 H s
#
#
# center of mass
# --------------
# x = 0.12492823 y = -0.02919011 z = -0.00773022
#
# moments of inertia (a.u.)
# ------------------
# 14.088422561792 -1.965848558070 -0.520776725833
# -1.965848558070 73.246401785332 -0.660047270481
# -0.520776725833 -0.660047270481 75.563661526791
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
#
# 1 1 0 0 -0.391841 -0.242910 -0.242910 0.093978
# 1 0 1 0 0.543284 0.182467 0.182467 0.178350
# 1 0 0 1 0.143891 0.048320 0.048320 0.047251
#
# 2 2 0 0 -10.019126 -25.915528 -25.915528 41.811931
# 2 1 1 0 1.582844 -0.519104 -0.519104 2.621052
# 2 1 0 1 0.419229 -0.137519 -0.137519 0.694267
# 2 0 2 0 -9.012002 -8.540106 -8.540106 8.068210
# 2 0 1 1 0.365203 -0.135466 -0.135466 0.636134
# 2 0 0 2 -10.294127 -8.064518 -8.064518 5.834908
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000107 -0.000012 -0.000003
# 2 O 1.434931 -0.102710 -0.027200 0.000042 0.000053 0.000014
# 3 H -2.011091 1.280536 -1.402086 0.000022 0.000003 0.000007
# 4 H -2.011097 0.418599 1.852128 0.000022 0.000006 -0.000004
# 5 H -1.885582 -1.941256 -0.514178 0.000013 -0.000020 -0.000005
# 6 H 2.057315 1.544383 0.409045 0.000009 -0.000031 -0.000008
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 6.84 |
# ----------------------------------------
# | WALL | 0.01 | 6.84 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 4 -115.77130991 -2.8D-07 0.00005 0.00002 0.00042 0.00104 110.7
# 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 1.42418 0.00005
# 2 Stretch 1 3 1.09353 -0.00001
# 3 Stretch 1 4 1.09353 -0.00001
# 4 Stretch 1 5 1.08744 0.00001
# 5 Stretch 2 6 0.95993 -0.00003
# 6 Bend 1 2 6 108.91318 0.00002
# 7 Bend 2 1 3 111.99155 -0.00001
# 8 Bend 2 1 4 111.99154 -0.00001
# 9 Bend 2 1 5 106.69280 -0.00001
# 10 Bend 3 1 4 109.08239 0.00001
# 11 Bend 3 1 5 108.47151 0.00001
# 12 Bend 4 1 5 108.47152 0.00001
# 13 Torsion 3 1 2 6 61.45532 -0.00000
# 14 Torsion 4 1 2 6 -61.45647 0.00000
# 15 Torsion 5 1 2 6 179.99942 -0.00000
#
#
# ----------------------
# Optimization converged
# ----------------------
#
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 4 -115.77130991 -2.8D-07 0.00005 0.00002 0.00042 0.00104 110.7
# 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 1.42418 0.00005
# 2 Stretch 1 3 1.09353 -0.00001
# 3 Stretch 1 4 1.09353 -0.00001
# 4 Stretch 1 5 1.08744 0.00001
# 5 Stretch 2 6 0.95993 -0.00003
# 6 Bend 1 2 6 108.91318 0.00002
# 7 Bend 2 1 3 111.99155 -0.00001
# 8 Bend 2 1 4 111.99154 -0.00001
# 9 Bend 2 1 5 106.69280 -0.00001
# 10 Bend 3 1 4 109.08239 0.00001
# 11 Bend 3 1 5 108.47151 0.00001
# 12 Bend 4 1 5 108.47152 0.00001
# 13 Torsion 3 1 2 6 61.45532 -0.00000
# 14 Torsion 4 1 2 6 -61.45647 0.00000
# 15 Torsion 5 1 2 6 179.99942 -0.00000
#
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -0.66455991 -0.02665544 -0.00706062
# 2 O 8.0000 0.75933296 -0.05435199 -0.01439375
# 3 H 1.0000 -1.06422355 0.67763055 -0.74195216
# 4 H 1.0000 -1.06422677 0.22151332 0.98010402
# 5 H 1.0000 -0.99780714 -1.02726856 -0.27209150
# 6 H 1.0000 1.08868441 0.81725211 0.21645734
#
# Atomic Mass
# -----------
#
# C 12.000000
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 40.2551123533
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.0939783060 0.1783502354 0.0472507494
#
#
# 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 1.42418 0.00846
# 2 Stretch 1 3 1.09353 0.00078
# 3 Stretch 1 4 1.09353 0.00077
# 4 Stretch 1 5 1.08744 -0.00514
# 5 Stretch 2 6 0.95993 -0.01239
# 6 Bend 1 2 6 108.91318 1.82724
# 7 Bend 2 1 3 111.99155 2.45415
# 8 Bend 2 1 4 111.99154 2.45467
# 9 Bend 2 1 5 106.69280 -2.27316
# 10 Bend 3 1 4 109.08239 -0.98896
# 11 Bend 3 1 5 108.47151 -0.88361
# 12 Bend 4 1 5 108.47152 -0.88316
# 13 Torsion 3 1 2 6 61.45532 1.04681
# 14 Torsion 4 1 2 6 -61.45647 -1.04645
# 15 Torsion 5 1 2 6 179.99942 -0.00025
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 O | 1 C | 2.69131 | 1.42418
# 3 H | 1 C | 2.06648 | 1.09353
# 4 H | 1 C | 2.06648 | 1.09353
# 5 H | 1 C | 2.05496 | 1.08744
# 6 H | 2 O | 1.81400 | 0.95993
# ------------------------------------------------------------------------------
# number of included internuclear distances: 5
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 2 O | 1 C | 3 H | 111.99
# 2 O | 1 C | 4 H | 111.99
# 2 O | 1 C | 5 H | 106.69
# 3 H | 1 C | 4 H | 109.08
# 3 H | 1 C | 5 H | 108.47
# 4 H | 1 C | 5 H | 108.47
# 1 C | 2 O | 6 H | 108.91
# ------------------------------------------------------------------------------
# number of included internuclear angles: 7
# ==============================================================================
#
#
#
#
# Task times cpu: 110.5s wall: 110.7s
#
#
# NWChem Input Module
# -------------------
#
#
#
#
# NWChem Nuclear Hessian and Frequency Analysis
# ---------------------------------------------
#
#
#
# NWChem Finite-difference Hessian
# --------------------------------
#
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# O 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
# Time after variat. SCF: 110.6
# Time prior to 1st pass: 110.6
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62256062
# Stack Space remaining (MW): 62.26 62258508
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -115.7713099184 -1.56D+02 2.97D-07 9.02D-10 112.6
# d= 0,ls=0.0,diis 2 -115.7713099184 8.78D-11 1.73D-07 1.89D-09 114.5
#
#
# Total DFT energy = -115.771309918355
# One electron energy = -236.859575946960
# Coulomb energy = 96.349097061595
# Exchange-Corr. energy = -15.515943386255
# Nuclear repulsion energy = 40.255112353265
#
# Numeric. integr. density = 18.000002047353
#
# Total iterative time = 3.9s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.913267D+01
# MO Center= 7.6D-01, -5.4D-02, -1.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552673 2 O s 31 0.463517 2 O s
#
# Vector 2 Occ=2.000000D+00 E=-1.021651D+01
# MO Center= -6.6D-01, -2.7D-02, -7.1D-03, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565235 1 C s 2 0.453276 1 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.024896D+00
# MO Center= 5.8D-01, 9.0D-02, 2.4D-02, r^2= 5.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.522097 2 O s 39 0.310035 2 O s
# 31 -0.174039 2 O s
#
# Vector 4 Occ=2.000000D+00 E=-6.895590D-01
# MO Center= -4.5D-01, -6.0D-03, -1.6D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.425906 1 C s 10 0.175232 1 C s
# 35 -0.153874 2 O s 2 -0.151147 1 C s
#
# Vector 5 Occ=2.000000D+00 E=-5.149287D-01
# MO Center= 1.1D-01, 1.4D-01, 3.8D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.223230 2 O py 90 0.182865 6 H s
# 36 0.176125 2 O px 7 -0.160241 1 C px
# 33 0.156246 2 O py
#
# Vector 6 Occ=2.000000D+00 E=-4.458227D-01
# MO Center= -5.0D-01, 1.3D-01, 3.6D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.264200 1 C pz 5 0.187728 1 C pz
# 38 0.175500 2 O pz 60 -0.175804 3 H s
# 70 0.175806 4 H s
#
# Vector 7 Occ=2.000000D+00 E=-4.326801D-01
# MO Center= -1.9D-01, -2.8D-01, -7.5D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.241387 2 O px 80 0.204244 5 H s
# 8 -0.201879 1 C py 40 0.185286 2 O px
# 7 -0.165419 1 C px 32 0.162992 2 O px
#
# Vector 8 Occ=2.000000D+00 E=-3.452980D-01
# MO Center= 1.4D-01, -1.4D-01, -3.6D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.259085 2 O py 39 -0.237592 2 O s
# 41 0.199066 2 O py 33 0.181213 2 O py
# 8 -0.168058 1 C py 80 0.164911 5 H s
# 36 -0.154611 2 O px 35 -0.152563 2 O s
#
# Vector 9 Occ=2.000000D+00 E=-2.842553D-01
# MO Center= 3.5D-01, 4.4D-02, 1.2D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.384278 2 O pz 42 0.355153 2 O pz
# 34 0.264289 2 O pz
#
# Vector 10 Occ=0.000000D+00 E=-1.267835D-02
# MO Center= 1.9D-01, 1.1D+00, 2.8D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.099608 1 C s 62 -0.995034 3 H s
# 72 -0.995024 4 H s 92 -0.860941 6 H s
# 82 -0.762281 5 H s 10 0.581554 1 C s
# 91 -0.422091 6 H s 81 -0.356484 5 H s
# 61 -0.305954 3 H s 71 -0.305952 4 H s
#
# Vector 11 Occ=0.000000D+00 E= 9.636837D-03
# MO Center= -9.8D-01, 1.1D-01, 3.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.900625 1 C s 82 -1.300329 5 H s
# 43 -1.103511 2 O s 62 -1.082975 3 H s
# 72 -1.082985 4 H s 92 0.991437 6 H s
# 10 0.365779 1 C s 91 0.354790 6 H s
# 11 0.180179 1 C px 81 -0.168761 5 H s
#
# Vector 12 Occ=0.000000D+00 E= 3.228933D-02
# MO Center= -1.4D+00, 9.6D-01, 2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.372904 3 H s 72 -3.372912 4 H s
# 17 1.141197 1 C pz 16 -0.302261 1 C py
#
# Vector 13 Occ=0.000000D+00 E= 3.722313D-02
# MO Center= -1.2D+00, -1.3D+00, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.518604 5 H s 62 -1.588681 3 H s
# 72 -1.588685 4 H s 16 0.817020 1 C py
# 15 0.407061 1 C px 91 -0.294306 6 H s
# 10 0.259262 1 C s 17 0.216406 1 C pz
# 43 -0.212852 2 O s 44 0.177496 2 O px
#
# Vector 14 Occ=0.000000D+00 E= 6.996197D-02
# MO Center= 2.9D-02, 3.4D-01, 9.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 2.852173 6 H s 15 -2.468201 1 C px
# 14 -1.769587 1 C s 43 1.750019 2 O s
# 62 -1.463247 3 H s 72 -1.463211 4 H s
# 82 1.212552 5 H s 10 -0.625154 1 C s
# 44 -0.619926 2 O px 16 0.343144 1 C py
#
# Vector 15 Occ=0.000000D+00 E= 8.368807D-02
# MO Center= -8.7D-02, 8.1D-01, 2.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 4.286373 5 H s 16 3.760326 1 C py
# 14 2.912929 1 C s 62 -2.734214 3 H s
# 72 -2.734325 4 H s 92 -1.387184 6 H s
# 43 -1.295729 2 O s 91 1.135332 6 H s
# 17 0.996041 1 C pz 81 0.958077 5 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.015248D-01
# MO Center= -7.1D-01, -7.0D-01, -1.9D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 4.644977 3 H s 72 -4.644884 4 H s
# 17 4.169480 1 C pz 61 1.208783 3 H s
# 71 -1.208751 4 H s 16 -1.104400 1 C py
# 46 -0.522181 2 O pz 13 0.218044 1 C pz
#
# Vector 17 Occ=0.000000D+00 E= 1.178812D-01
# MO Center= -1.6D+00, -4.2D-02, -1.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.224293 1 C s 82 -4.457794 5 H s
# 62 -2.748334 3 H s 72 -2.748374 4 H s
# 43 -2.002802 2 O s 81 -1.346703 5 H s
# 16 -1.112875 1 C py 15 -1.085370 1 C px
# 10 -0.784800 1 C s 61 -0.564192 3 H s
#
# Vector 18 Occ=0.000000D+00 E= 1.603691D-01
# MO Center= 3.3D-01, 5.8D-01, 1.5D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.249790 1 C s 91 -2.116005 6 H s
# 10 -1.511470 1 C s 39 1.478779 2 O s
# 81 1.444948 5 H s 92 1.400479 6 H s
# 62 -0.941425 3 H s 72 -0.941545 4 H s
# 16 0.715026 1 C py 12 0.696072 1 C py
#
# Vector 19 Occ=0.000000D+00 E= 1.758048D-01
# MO Center= -6.2D-01, -5.2D-01, -1.4D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.854806 5 H s 10 -3.020162 1 C s
# 14 -2.736068 1 C s 61 1.573117 3 H s
# 71 1.573092 4 H s 12 -1.533568 1 C py
# 81 -1.423659 5 H s 43 1.387657 2 O s
# 62 -1.284084 3 H s 72 -1.284054 4 H s
#
# Vector 20 Occ=0.000000D+00 E= 1.764226D-01
# MO Center= -1.1D+00, 6.8D-01, 1.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.227707 3 H s 72 -3.227777 4 H s
# 61 -2.259653 3 H s 71 2.259645 4 H s
# 13 -1.790013 1 C pz 17 1.032361 1 C pz
# 12 0.474084 1 C py 60 -0.446087 3 H s
# 70 0.446097 4 H s 46 0.432080 2 O pz
#
# Vector 21 Occ=0.000000D+00 E= 1.843957D-01
# MO Center= 5.4D-01, -4.0D-01, -1.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.820727 1 C s 10 5.556179 1 C s
# 43 -2.990856 2 O s 82 2.485170 5 H s
# 62 -2.253569 3 H s 72 -2.253459 4 H s
# 16 2.236346 1 C py 44 2.035734 2 O px
# 81 -1.946245 5 H s 6 -1.312859 1 C s
#
# Vector 22 Occ=0.000000D+00 E= 2.036994D-01
# MO Center= 1.4D-02, -1.5D-01, -4.1D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.014182 1 C s 43 -3.983173 2 O s
# 91 3.138973 6 H s 10 2.697694 1 C s
# 82 -2.218129 5 H s 61 -1.500454 3 H s
# 71 -1.500392 4 H s 81 -1.387659 5 H s
# 39 1.363625 2 O s 11 -1.350739 1 C px
#
# Vector 23 Occ=0.000000D+00 E= 2.093530D-01
# MO Center= 5.3D-01, -4.9D-02, -1.3D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 2.261186 3 H s 72 -2.261212 4 H s
# 17 2.165684 1 C pz 46 -1.880596 2 O pz
# 16 -0.573589 1 C py 42 0.545115 2 O pz
# 45 0.498068 2 O py 13 0.310794 1 C pz
# 60 0.240643 3 H s 70 -0.240637 4 H s
#
# Vector 24 Occ=0.000000D+00 E= 2.397316D-01
# MO Center= 3.5D-01, 1.1D-01, 2.9D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.923970 1 C s 91 -5.283494 6 H s
# 43 3.625788 2 O s 45 3.354290 2 O py
# 61 -2.723321 3 H s 71 -2.723368 4 H s
# 10 2.569816 1 C s 92 -1.482091 6 H s
# 62 -1.177990 3 H s 72 -1.178114 4 H s
#
# Vector 25 Occ=0.000000D+00 E= 2.629036D-01
# MO Center= -1.8D-01, -9.9D-02, -2.6D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.358249 1 C s 81 -3.185583 5 H s
# 61 -2.373876 3 H s 71 -2.373879 4 H s
# 62 -2.131942 3 H s 72 -2.131928 4 H s
# 15 -2.110056 1 C px 44 -2.014321 2 O px
# 92 1.711824 6 H s 10 1.513582 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 3.282080D-01
# MO Center= 1.9D-01, -3.5D-01, -9.1D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.540450 1 C s 43 -11.935577 2 O s
# 10 7.835582 1 C s 82 -2.807294 5 H s
# 91 2.664426 6 H s 44 2.511760 2 O px
# 81 -2.032011 5 H s 11 1.765388 1 C px
# 39 1.751264 2 O s 61 -1.463052 3 H s
#
# Vector 27 Occ=0.000000D+00 E= 4.146199D-01
# MO Center= -6.7D-01, 3.8D-01, 1.0D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 2.407171 1 C py 81 2.107826 5 H s
# 10 -1.888057 1 C s 82 1.656477 5 H s
# 80 -1.302529 5 H s 14 1.277683 1 C s
# 12 -1.026721 1 C py 61 -0.998364 3 H s
# 71 -0.998414 4 H s 92 -0.906910 6 H s
#
# Vector 28 Occ=0.000000D+00 E= 4.230628D-01
# MO Center= -7.7D-01, -2.3D-01, -6.1D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.095839 1 C pz 61 1.814430 3 H s
# 71 -1.814401 4 H s 62 1.289719 3 H s
# 72 -1.289692 4 H s 60 -1.096473 3 H s
# 70 1.096457 4 H s 13 -0.755052 1 C pz
# 16 -0.555159 1 C py 46 -0.431886 2 O pz
#
# Vector 29 Occ=0.000000D+00 E= 5.082582D-01
# MO Center= 3.2D-01, 3.5D-01, 9.2D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.524569 1 C s 91 -5.104335 6 H s
# 14 4.215576 1 C s 61 -2.136715 3 H s
# 71 -2.136687 4 H s 12 2.008726 1 C py
# 82 -1.854578 5 H s 45 1.796019 2 O py
# 81 1.680550 5 H s 90 1.642226 6 H s
#
#
# center of mass
# --------------
# x = 0.12492823 y = -0.02919011 z = -0.00773022
#
# moments of inertia (a.u.)
# ------------------
# 14.088422561792 -1.965848558070 -0.520776725833
# -1.965848558070 73.246401785332 -0.660047270481
# -0.520776725833 -0.660047270481 75.563661526791
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
#
# 1 1 0 0 -0.391851 -0.242915 -0.242915 0.093978
# 1 0 1 0 0.543289 0.182469 0.182469 0.178350
# 1 0 0 1 0.143893 0.048321 0.048321 0.047251
#
# 2 2 0 0 -10.019034 -25.915482 -25.915482 41.811931
# 2 1 1 0 1.582850 -0.519101 -0.519101 2.621052
# 2 1 0 1 0.419231 -0.137518 -0.137518 0.694267
# 2 0 2 0 -9.011937 -8.540073 -8.540073 8.068210
# 2 0 1 1 0.365203 -0.135466 -0.135466 0.636134
# 2 0 0 2 -10.294064 -8.064486 -8.064486 5.834908
#
#
# Saving state for dft with suffix hess
# /home/bylaska/SNWC/tntjob_26846/dft-b3lyp-H4C1O1-26846.movecs
#
#
# initial hessian
#
# zero matrix
#
#
# atom: 1 xyz: 1(+) wall time: 114.9 date: Mon Oct 12 23:39:37 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 114.8
# Time prior to 1st pass: 114.8
#
#
# Total DFT energy = -115.771288178234
# One electron energy = -236.964149360943
# Coulomb energy = 96.398236416101
# Exchange-Corr. energy = -15.516230073793
# Nuclear repulsion energy = 40.310854840401
#
# Numeric. integr. density = 18.000002212173
#
# Total iterative time = 9.7s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.245836 -0.050371 -0.013343 0.004476 0.000107 0.000028
# 2 O 1.434931 -0.102710 -0.027200 0.000000 0.000000 0.000000
# 3 H -2.011091 1.280536 -1.402086 0.000000 0.000000 0.000000
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 1(-) wall time: 133.3 date: Mon Oct 12 23:39:56 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 133.2
# Time prior to 1st pass: 133.2
#
#
# Total DFT energy = -115.771286399193
# One electron energy = -236.755259584381
# Coulomb energy = 96.299856963082
# Exchange-Corr. energy = -15.515631282081
# Nuclear repulsion energy = 40.199747504187
#
# Numeric. integr. density = 18.000001893927
#
# Total iterative time = 9.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.265836 -0.050371 -0.013343 -0.004579 -0.000124 -0.000033
# 2 O 1.434931 -0.102710 -0.027200 0.000000 0.000000 0.000000
# 3 H -2.011091 1.280536 -1.402086 0.000000 0.000000 0.000000
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(+) wall time: 151.7 date: Mon Oct 12 23:40:14 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 151.6
# Time prior to 1st pass: 151.6
#
#
# Total DFT energy = -115.771280143666
# One electron energy = -236.858270697067
# Coulomb energy = 96.347978905395
# Exchange-Corr. energy = -15.515769846991
# Nuclear repulsion energy = 40.254781494997
#
# Numeric. integr. density = 18.000001813982
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.040371 -0.013343 -0.000016 0.005948 0.000069
# 2 O 1.434931 -0.102710 -0.027200 0.000000 0.000000 0.000000
# 3 H -2.011091 1.280536 -1.402086 0.000000 0.000000 0.000000
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(-) wall time: 166.2 date: Mon Oct 12 23:40:28 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 166.2
# Time prior to 1st pass: 166.2
#
#
# Total DFT energy = -115.771279723080
# One electron energy = -236.860188078344
# Coulomb energy = 96.349741624536
# Exchange-Corr. energy = -15.516090897973
# Nuclear repulsion energy = 40.255257628701
#
# Numeric. integr. density = 18.000002227047
#
# Total iterative time = 5.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.060371 -0.013343 -0.000256 -0.006054 -0.000145
# 2 O 1.434931 -0.102710 -0.027200 0.000000 0.000000 0.000000
# 3 H -2.011091 1.280536 -1.402086 0.000000 0.000000 0.000000
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(+) wall time: 180.7 date: Mon Oct 12 23:40:43 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 180.6
# Time prior to 1st pass: 180.6
#
#
# Total DFT energy = -115.771281730839
# One electron energy = -236.858988105204
# Coulomb energy = 96.348642783297
# Exchange-Corr. energy = -15.515890227398
# Nuclear repulsion energy = 40.254953818466
#
# Numeric. integr. density = 18.000001971954
#
# Total iterative time = 5.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.003343 -0.000109 0.000128 0.005660
# 2 O 1.434931 -0.102710 -0.027200 0.000000 0.000000 0.000000
# 3 H -2.011091 1.280536 -1.402086 0.000000 0.000000 0.000000
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(-) wall time: 195.2 date: Mon Oct 12 23:40:57 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 195.1
# Time prior to 1st pass: 195.1
#
#
# Total DFT energy = -115.771281907516
# One electron energy = -236.859499044385
# Coulomb energy = 96.349113982125
# Exchange-Corr. energy = -15.515975690185
# Nuclear repulsion energy = 40.255078844929
#
# Numeric. integr. density = 18.000002077941
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.023343 -0.000173 -0.000087 -0.005601
# 2 O 1.434931 -0.102710 -0.027200 0.000000 0.000000 0.000000
# 3 H -2.011091 1.280536 -1.402086 0.000000 0.000000 0.000000
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(+) wall time: 209.7 date: Mon Oct 12 23:41:12 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 209.7
# Time prior to 1st pass: 209.7
#
#
# Total DFT energy = -115.771289337480
# One electron energy = -236.721395847954
# Coulomb energy = 96.280682094808
# Exchange-Corr. energy = -15.514378316521
# Nuclear repulsion energy = 40.183802732187
#
# Numeric. integr. density = 18.000001583050
#
# Total iterative time = 5.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.002308 0.000259 0.000068
# 2 O 1.444931 -0.102710 -0.027200 0.004043 0.001439 0.000381
# 3 H -2.011091 1.280536 -1.402086 0.000000 0.000000 0.000000
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(-) wall time: 225.0 date: Mon Oct 12 23:41:27 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 225.0
# Time prior to 1st pass: 225.0
#
#
# Total DFT energy = -115.771289789219
# One electron energy = -236.998228298590
# Coulomb energy = 96.417556879292
# Exchange-Corr. energy = -15.517496589629
# Nuclear repulsion energy = 40.326878219708
#
# Numeric. integr. density = 18.000002496808
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 0.002184 -0.000286 -0.000076
# 2 O 1.424931 -0.102710 -0.027200 -0.004079 -0.001323 -0.000350
# 3 H -2.011091 1.280536 -1.402086 0.000000 0.000000 0.000000
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(+) wall time: 240.3 date: Mon Oct 12 23:41:43 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 240.3
# Time prior to 1st pass: 240.3
#
#
# Total DFT energy = -115.771283212554
# One electron energy = -236.901218366690
# Coulomb energy = 96.369904994002
# Exchange-Corr. energy = -15.518238890926
# Nuclear repulsion energy = 40.278269051060
#
# Numeric. integr. density = 18.000001846559
#
# Total iterative time = 9.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000291 -0.000911 -0.000085
# 2 O 1.434931 -0.092710 -0.027200 0.001463 0.005320 0.001304
# 3 H -2.011091 1.280536 -1.402086 0.000000 0.000000 0.000000
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(-) wall time: 259.5 date: Mon Oct 12 23:42:02 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 259.5
# Time prior to 1st pass: 259.5
#
#
# Total DFT energy = -115.771284633041
# One electron energy = -236.817377383162
# Coulomb energy = 96.327835819776
# Exchange-Corr. energy = -15.513625462137
# Nuclear repulsion energy = 40.231882392481
#
# Numeric. integr. density = 18.000002160989
#
# Total iterative time = 9.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 0.000073 0.000884 0.000076
# 2 O 1.434931 -0.112710 -0.027200 -0.001309 -0.005078 -0.001223
# 3 H -2.011091 1.280536 -1.402086 0.000000 0.000000 0.000000
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(+) wall time: 278.8 date: Mon Oct 12 23:42:21 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 278.7
# Time prior to 1st pass: 278.7
#
#
# Total DFT energy = -115.771305802294
# One electron energy = -236.867240649511
# Coulomb energy = 96.351016873499
# Exchange-Corr. energy = -15.516145349975
# Nuclear repulsion energy = 40.261063323693
#
# Numeric. integr. density = 18.000002009319
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000141 -0.000089 -0.000622
# 2 O 1.434931 -0.102710 -0.017200 0.000406 0.001298 0.000772
# 3 H -2.011091 1.280536 -1.402086 0.000000 0.000000 0.000000
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(-) wall time: 294.1 date: Mon Oct 12 23:42:36 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 294.0
# Time prior to 1st pass: 294.0
#
#
# Total DFT energy = -115.771305962726
# One electron energy = -236.851185085062
# Coulomb energy = 96.346825980910
# Exchange-Corr. energy = -15.515725274403
# Nuclear repulsion energy = 40.248778415828
#
# Numeric. integr. density = 18.000002098798
#
# Total iterative time = 5.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000072 0.000067 0.000618
# 2 O 1.434931 -0.102710 -0.037200 -0.000322 -0.001206 -0.000764
# 3 H -2.011091 1.280536 -1.402086 0.000000 0.000000 0.000000
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 1(+) wall time: 309.4 date: Mon Oct 12 23:42:52 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 309.3
# Time prior to 1st pass: 309.3
#
#
# Total DFT energy = -115.771305021771
# One electron energy = -236.879045796065
# Coulomb energy = 96.359304337745
# Exchange-Corr. energy = -15.516729330422
# Nuclear repulsion energy = 40.265165766969
#
# Numeric. integr. density = 18.000002084012
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000827 0.000457 -0.000511
# 2 O 1.434931 -0.102710 -0.027200 -0.000286 0.000280 -0.000219
# 3 H -2.001091 1.280536 -1.402086 0.000938 -0.000602 0.000628
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 1(-) wall time: 324.8 date: Mon Oct 12 23:43:07 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 324.7
# Time prior to 1st pass: 324.7
#
#
# Total DFT energy = -115.771305454703
# One electron energy = -236.839783181306
# Coulomb energy = 96.338569161804
# Exchange-Corr. energy = -15.515122422818
# Nuclear repulsion energy = 40.245030987616
#
# Numeric. integr. density = 18.000002005811
#
# Total iterative time = 5.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 0.000620 -0.000478 0.000500
# 2 O 1.434931 -0.102710 -0.027200 0.000363 -0.000171 0.000245
# 3 H -2.021091 1.280536 -1.402086 -0.000896 0.000603 -0.000608
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 2(+) wall time: 340.1 date: Mon Oct 12 23:43:22 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 340.1
# Time prior to 1st pass: 340.1
#
#
# Total DFT energy = -115.771301486392
# One electron energy = -236.838371968651
# Coulomb energy = 96.338661098187
# Exchange-Corr. energy = -15.514818889540
# Nuclear repulsion energy = 40.243228273612
#
# Numeric. integr. density = 18.000002034943
#
# Total iterative time = 5.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 0.000395 -0.001601 0.001077
# 2 O 1.434931 -0.102710 -0.027200 0.000083 0.000113 -0.000007
# 3 H -2.011091 1.290536 -1.402086 -0.000576 0.001649 -0.001205
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 2(-) wall time: 355.4 date: Mon Oct 12 23:43:38 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 355.4
# Time prior to 1st pass: 355.4
#
#
# Total DFT energy = -115.771301466515
# One electron energy = -236.880482835609
# Coulomb energy = 96.359210953769
# Exchange-Corr. energy = -15.517036014574
# Nuclear repulsion energy = 40.267006429900
#
# Numeric. integr. density = 18.000002030749
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000625 0.001591 -0.001115
# 2 O 1.434931 -0.102710 -0.027200 -0.000000 -0.000007 0.000036
# 3 H -2.011091 1.270536 -1.402086 0.000636 -0.001659 0.001250
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 3(+) wall time: 371.2 date: Mon Oct 12 23:43:53 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 370.7
# Time prior to 1st pass: 370.7
#
#
# Total DFT energy = -115.771300817646
# One electron energy = -236.881570582996
# Coulomb energy = 96.359754029835
# Exchange-Corr. energy = -15.517113922467
# Nuclear repulsion energy = 40.267629657982
#
# Numeric. integr. density = 18.000002115659
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000643 0.001112 -0.001701
# 2 O 1.434931 -0.102710 -0.027200 -0.000007 0.000015 0.000081
# 3 H -2.011091 1.280536 -1.392086 0.000653 -0.001240 0.001774
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 3(-) wall time: 386.6 date: Mon Oct 12 23:44:09 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 386.1
# Time prior to 1st pass: 386.1
#
#
# Total DFT energy = -115.771301090301
# One electron energy = -236.837297820531
# Coulomb energy = 96.338125986789
# Exchange-Corr. energy = -15.514742257319
# Nuclear repulsion energy = 40.242613000761
#
# Numeric. integr. density = 18.000001964628
#
# Total iterative time = 5.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 0.000411 -0.001104 0.001676
# 2 O 1.434931 -0.102710 -0.027200 0.000089 0.000091 -0.000053
# 3 H -2.011091 1.280536 -1.412086 -0.000591 0.001214 -0.001739
# 4 H -2.011097 0.418599 1.852128 0.000000 0.000000 0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 1(+) wall time: 402.0 date: Mon Oct 12 23:44:24 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 401.5
# Time prior to 1st pass: 401.5
#
#
# Total DFT energy = -115.771305021624
# One electron energy = -236.879045902799
# Coulomb energy = 96.359304399294
# Exchange-Corr. energy = -15.516729336955
# Nuclear repulsion energy = 40.265165818836
#
# Numeric. integr. density = 18.000002084369
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000827 0.000144 0.000671
# 2 O 1.434931 -0.102710 -0.027200 -0.000286 0.000135 0.000329
# 3 H -2.011091 1.280536 -1.402086 0.000085 -0.000028 -0.000072
# 4 H -2.001097 0.418599 1.852128 0.000938 -0.000212 -0.000843
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 1(-) wall time: 417.4 date: Mon Oct 12 23:44:40 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 416.9
# Time prior to 1st pass: 416.9
#
#
# Total DFT energy = -115.771305456482
# One electron energy = -236.839783078686
# Coulomb energy = 96.338569104140
# Exchange-Corr. energy = -15.515122418213
# Nuclear repulsion energy = 40.245030936278
#
# Numeric. integr. density = 18.000002008799
#
# Total iterative time = 5.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 0.000620 -0.000167 -0.000671
# 2 O 1.434931 -0.102710 -0.027200 0.000363 -0.000027 -0.000298
# 3 H -2.011091 1.280536 -1.402086 -0.000041 0.000034 0.000086
# 4 H -2.021097 0.418599 1.852128 -0.000896 0.000223 0.000827
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 2(+) wall time: 432.7 date: Mon Oct 12 23:44:55 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 432.2
# Time prior to 1st pass: 432.2
#
#
# Total DFT energy = -115.771306696226
# One electron energy = -236.852216643980
# Coulomb energy = 96.345536217761
# Exchange-Corr. energy = -15.515564419745
# Nuclear repulsion energy = 40.250938149738
#
# Numeric. integr. density = 18.000002080330
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 0.000077 -0.000686 -0.000521
# 2 O 1.434931 -0.102710 -0.027200 0.000054 0.000089 0.000018
# 3 H -2.011091 1.280536 -1.402086 -0.000045 0.000066 0.000210
# 4 H -2.011097 0.428599 1.852128 -0.000198 0.000632 0.000579
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 2(-) wall time: 448.2 date: Mon Oct 12 23:45:10 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 447.6
# Time prior to 1st pass: 447.6
#
#
# Total DFT energy = -115.771306843588
# One electron energy = -236.866519840904
# Coulomb energy = 96.352279291796
# Exchange-Corr. energy = -15.516281452522
# Nuclear repulsion energy = 40.259215158042
#
# Numeric. integr. density = 18.000001995247
#
# Total iterative time = 5.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000288 0.000655 0.000510
# 2 O 1.434931 -0.102710 -0.027200 0.000028 0.000018 0.000010
# 3 H -2.011091 1.280536 -1.402086 0.000089 -0.000059 -0.000196
# 4 H -2.011097 0.408599 1.852128 0.000240 -0.000614 -0.000585
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 3(+) wall time: 463.6 date: Mon Oct 12 23:45:26 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 463.0
# Time prior to 1st pass: 463.0
#
#
# Total DFT energy = -115.771295888304
# One electron energy = -236.829679592136
# Coulomb energy = 96.334314167153
# Exchange-Corr. energy = -15.514338709929
# Nuclear repulsion energy = 40.238408246607
#
# Numeric. integr. density = 18.000001976087
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 0.000586 -0.000529 -0.002582
# 2 O 1.434931 -0.102710 -0.027200 0.000103 0.000074 0.000105
# 3 H -2.011091 1.280536 -1.402086 0.000075 -0.000052 -0.000194
# 4 H -2.011097 0.418599 1.862128 -0.000801 0.000577 0.002748
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 3(-) wall time: 479.0 date: Mon Oct 12 23:45:41 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 478.4
# Time prior to 1st pass: 478.4
#
#
# Total DFT energy = -115.771295484389
# One electron energy = -236.889315355131
# Coulomb energy = 96.363631137298
# Exchange-Corr. energy = -15.517527077884
# Nuclear repulsion energy = 40.271915811327
#
# Numeric. integr. density = 18.000002098282
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000836 0.000527 0.002646
# 2 O 1.434931 -0.102710 -0.027200 -0.000020 0.000033 -0.000078
# 3 H -2.011091 1.280536 -1.402086 -0.000031 0.000058 0.000210
# 4 H -2.011097 0.418599 1.842128 0.000880 -0.000587 -0.002828
# 5 H -1.885582 -1.941256 -0.514178 0.000000 0.000000 0.000000
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 1(+) wall time: 494.4 date: Mon Oct 12 23:45:57 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 493.8
# Time prior to 1st pass: 493.8
#
#
# Total DFT energy = -115.771305389996
# One electron energy = -236.877324007748
# Coulomb energy = 96.358253874210
# Exchange-Corr. energy = -15.516615431666
# Nuclear repulsion energy = 40.264380175208
#
# Numeric. integr. density = 18.000001925236
#
# Total iterative time = 5.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000748 -0.000592 -0.000157
# 2 O 1.434931 -0.102710 -0.027200 -0.000204 -0.000324 -0.000086
# 3 H -2.011091 1.280536 -1.402086 0.000072 0.000090 0.000045
# 4 H -2.011097 0.418599 1.852128 0.000072 0.000101 0.000006
# 5 H -1.875582 -1.941256 -0.514178 0.000873 0.000757 0.000201
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 1(-) wall time: 509.7 date: Mon Oct 12 23:46:12 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 509.2
# Time prior to 1st pass: 509.2
#
#
# Total DFT energy = -115.771305663634
# One electron energy = -236.841484590730
# Coulomb energy = 96.339605341590
# Exchange-Corr. energy = -15.515234348019
# Nuclear repulsion energy = 40.245807933525
#
# Numeric. integr. density = 18.000002177125
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 0.000544 0.000566 0.000150
# 2 O 1.434931 -0.102710 -0.027200 0.000281 0.000428 0.000113
# 3 H -2.011091 1.280536 -1.402086 -0.000028 -0.000083 -0.000030
# 4 H -2.011097 0.418599 1.852128 -0.000028 -0.000087 -0.000015
# 5 H -1.895582 -1.941256 -0.514178 -0.000849 -0.000793 -0.000210
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 2(+) wall time: 525.1 date: Mon Oct 12 23:46:27 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 524.5
# Time prior to 1st pass: 524.5
#
#
# Total DFT energy = -115.771294652879
# One electron energy = -236.890149494637
# Coulomb energy = 96.363821494796
# Exchange-Corr. energy = -15.517553012792
# Nuclear repulsion energy = 40.272586359754
#
# Numeric. integr. density = 18.000001959247
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000833 -0.002873 -0.000628
# 2 O 1.434931 -0.102710 -0.027200 -0.000002 0.000099 0.000021
# 3 H -2.011091 1.280536 -1.402086 -0.000020 -0.000185 -0.000044
# 4 H -2.011097 0.418599 1.852128 0.000019 -0.000048 -0.000023
# 5 H -1.885582 -1.931256 -0.514178 0.000810 0.003014 0.000676
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 2(-) wall time: 541.0 date: Mon Oct 12 23:46:43 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 540.0
# Time prior to 1st pass: 540.0
#
#
# Total DFT energy = -115.771294619396
# One electron energy = -236.828850891556
# Coulomb energy = 96.334122098096
# Exchange-Corr. energy = -15.514312538963
# Nuclear repulsion energy = 40.237746713028
#
# Numeric. integr. density = 18.000002108491
#
# Total iterative time = 5.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 0.000587 0.002769 0.000594
# 2 O 1.434931 -0.102710 -0.027200 0.000084 0.000009 0.000008
# 3 H -2.011091 1.280536 -1.402086 0.000063 0.000190 0.000059
# 4 H -2.011097 0.418599 1.852128 0.000025 0.000062 0.000014
# 5 H -1.885582 -1.951256 -0.514178 -0.000751 -0.002974 -0.000660
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 3(+) wall time: 557.0 date: Mon Oct 12 23:46:59 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 555.4
# Time prior to 1st pass: 555.4
#
#
# Total DFT energy = -115.771306685427
# One electron energy = -236.867241697569
# Coulomb energy = 96.352573947987
# Exchange-Corr. energy = -15.516329209759
# Nuclear repulsion energy = 40.259690273913
#
# Numeric. integr. density = 18.000002005301
#
# Total iterative time = 5.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000294 -0.000621 -0.000675
# 2 O 1.434931 -0.102710 -0.027200 0.000028 0.000060 0.000036
# 3 H -2.011091 1.280536 -1.402086 0.000088 0.000218 0.000075
# 4 H -2.011097 0.418599 1.852128 -0.000055 -0.000279 -0.000072
# 5 H -1.885582 -1.941256 -0.504178 0.000220 0.000648 0.000640
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 3(-) wall time: 572.3 date: Mon Oct 12 23:47:15 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 570.8
# Time prior to 1st pass: 570.8
#
#
# Total DFT energy = -115.771306586545
# One electron energy = -236.851490262381
# Coulomb energy = 96.345237232327
# Exchange-Corr. energy = -15.515516222556
# Nuclear repulsion energy = 40.250462666065
#
# Numeric. integr. density = 18.000002048322
#
# Total iterative time = 5.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 0.000082 0.000600 0.000675
# 2 O 1.434931 -0.102710 -0.027200 0.000054 0.000047 -0.000008
# 3 H -2.011091 1.280536 -1.402086 -0.000044 -0.000211 -0.000060
# 4 H -2.011097 0.418599 1.852128 0.000099 0.000290 0.000061
# 5 H -1.885582 -1.941256 -0.524178 -0.000194 -0.000688 -0.000657
# 6 H 2.057315 1.544383 0.409045 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 1(+) wall time: 587.6 date: Mon Oct 12 23:47:30 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 586.1
# Time prior to 1st pass: 586.1
#
#
# Total DFT energy = -115.771303496255
# One electron energy = -236.840917769956
# Coulomb energy = 96.343567788847
# Exchange-Corr. energy = -15.515595845029
# Nuclear repulsion energy = 40.241642329882
#
# Numeric. integr. density = 18.000002384061
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000317 -0.000436 -0.000116
# 2 O 1.434931 -0.102710 -0.027200 -0.000871 -0.001066 -0.000282
# 3 H -2.011091 1.280536 -1.402086 0.000037 0.000003 -0.000000
# 4 H -2.011097 0.418599 1.852128 0.000037 0.000003 0.000002
# 5 H -1.885582 -1.941256 -0.514178 -0.000062 -0.000006 -0.000002
# 6 H 2.067315 1.544383 0.409045 0.001176 0.001502 0.000398
#
# atom: 6 xyz: 1(-) wall time: 603.0 date: Mon Oct 12 23:47:45 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 601.5
# Time prior to 1st pass: 601.5
#
#
# Total DFT energy = -115.771303669167
# One electron energy = -236.877893742255
# Coulomb energy = 96.354332847001
# Exchange-Corr. energy = -15.516258856082
# Nuclear repulsion energy = 40.268516082169
#
# Numeric. integr. density = 18.000001688545
#
# Total iterative time = 5.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 0.000108 0.000414 0.000110
# 2 O 1.434931 -0.102710 -0.027200 0.000937 0.001176 0.000312
# 3 H -2.011091 1.280536 -1.402086 0.000007 0.000003 0.000015
# 4 H -2.011097 0.418599 1.852128 0.000007 0.000010 -0.000011
# 5 H -1.885582 -1.941256 -0.514178 0.000089 -0.000032 -0.000008
# 6 H 2.047315 1.544383 0.409045 -0.001148 -0.001572 -0.000416
#
# atom: 6 xyz: 2(+) wall time: 618.4 date: Mon Oct 12 23:48:01 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 616.8
# Time prior to 1st pass: 616.8
#
#
# Total DFT energy = -115.771288492307
# One electron energy = -236.816048131778
# Coulomb energy = 96.327520997769
# Exchange-Corr. energy = -15.513621396515
# Nuclear repulsion energy = 40.230860038218
#
# Numeric. integr. density = 18.000002404946
#
# Total iterative time = 9.7s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000025 -0.000004 0.000001
# 2 O 1.434931 -0.102710 -0.027200 -0.001586 -0.004322 -0.001132
# 3 H -2.011091 1.280536 -1.402086 0.000037 0.000013 0.000008
# 4 H -2.011097 0.418599 1.852128 0.000035 0.000009 -0.000004
# 5 H -1.885582 -1.941256 -0.514178 0.000012 0.000004 0.000001
# 6 H 2.057315 1.554383 0.409045 0.001527 0.004300 0.001126
#
# atom: 6 xyz: 2(-) wall time: 637.7 date: Mon Oct 12 23:48:20 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 636.1
# Time prior to 1st pass: 636.1
#
#
# Total DFT energy = -115.771287366170
# One electron energy = -236.903080600853
# Coulomb energy = 96.370492268033
# Exchange-Corr. energy = -15.518254078578
# Nuclear repulsion energy = 40.279555045227
#
# Numeric. integr. density = 18.000001623308
#
# Total iterative time = 9.7s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000189 -0.000023 -0.000008
# 2 O 1.434931 -0.102710 -0.027200 0.001738 0.004564 0.001210
# 3 H -2.011091 1.280536 -1.402086 0.000007 -0.000006 0.000006
# 4 H -2.011097 0.418599 1.852128 0.000008 0.000004 -0.000005
# 5 H -1.885582 -1.941256 -0.514178 0.000015 -0.000042 -0.000011
# 6 H 2.057315 1.534383 0.409045 -0.001578 -0.004496 -0.001192
#
# atom: 6 xyz: 3(+) wall time: 657.0 date: Mon Oct 12 23:48:39 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 655.4
# Time prior to 1st pass: 655.4
#
#
# Total DFT energy = -115.771308131976
# One electron energy = -236.850914558306
# Coulomb energy = 96.346714109164
# Exchange-Corr. energy = -15.515709705767
# Nuclear repulsion energy = 40.248602022932
#
# Numeric. integr. density = 18.000002154094
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000092 -0.000007 -0.000009
# 2 O 1.434931 -0.102710 -0.027200 -0.000397 -0.001112 -0.000327
# 3 H -2.011091 1.280536 -1.402086 0.000024 -0.000008 0.000007
# 4 H -2.011097 0.418599 1.852128 0.000030 0.000018 -0.000000
# 5 H -1.885582 -1.941256 -0.514178 0.000014 -0.000015 -0.000002
# 6 H 2.057315 1.544383 0.419045 0.000421 0.001123 0.000332
#
# atom: 6 xyz: 3(-) wall time: 672.4 date: Mon Oct 12 23:48:55 2015
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 670.8
# Time prior to 1st pass: 670.8
#
#
# Total DFT energy = -115.771308021123
# One electron energy = -236.867890003661
# Coulomb energy = 96.351236322918
# Exchange-Corr. energy = -15.516152945065
# Nuclear repulsion energy = 40.261498604684
#
# Numeric. integr. density = 18.000001942774
#
# Total iterative time = 5.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -1.255836 -0.050371 -0.013343 -0.000120 -0.000017 0.000002
# 2 O 1.434931 -0.102710 -0.027200 0.000474 0.001206 0.000338
# 3 H -2.011091 1.280536 -1.402086 0.000020 0.000014 0.000007
# 4 H -2.011097 0.418599 1.852128 0.000013 -0.000005 -0.000009
# 5 H -1.885582 -1.941256 -0.514178 0.000013 -0.000023 -0.000008
# 6 H 2.057315 1.544383 0.399045 -0.000400 -0.001174 -0.000331
#
#
# finite difference hessian delta = 1.0000000000000000E-002
#
# 1 2 3 4 5 6 7 8
# 1 0.4527 0.0118 0.0031 -0.2246 -0.0182 -0.0034 -0.0723 0.0510
# 2 0.0118 0.6001 0.0107 0.0272 -0.0898 -0.0078 0.0467 -0.1596
# 3 0.0031 0.0107 0.5631 0.0072 -0.0080 -0.0620 -0.0506 0.1096
# 4 -0.2246 0.0272 0.0072 0.4061 0.1384 0.0365 -0.0324 0.0042
# 5 -0.0182 -0.0898 -0.0080 0.1384 0.5199 0.1258 0.0225 0.0060
# 6 -0.0034 -0.0078 -0.0620 0.0365 0.1258 0.0768 -0.0232 -0.0022
# 7 -0.0723 0.0467 -0.0506 -0.0324 0.0225 -0.0232 0.0917 -0.0604
# 8 0.0510 -0.1596 0.1096 0.0042 0.0060 -0.0022 -0.0604 0.1654
# 9 -0.0527 0.1108 -0.1688 -0.0048 -0.0038 0.0067 0.0620 -0.1227
# 10 -0.0723 0.0156 0.0671 -0.0324 0.0081 0.0313 0.0063 -0.0031
# 11 0.0183 -0.0670 -0.0516 0.0013 0.0036 0.0004 -0.0067 0.0062
# 12 0.0711 -0.0528 -0.2614 0.0062 0.0020 0.0091 0.0053 -0.0055
# 13 -0.0646 -0.0579 -0.0153 -0.0242 -0.0376 -0.0100 0.0050 0.0087
# 14 -0.0710 -0.2821 -0.0611 -0.0043 0.0045 0.0007 -0.0041 -0.0188
# 15 -0.0188 -0.0610 -0.0675 -0.0013 0.0006 0.0022 0.0066 0.0215
# 16 -0.0212 -0.0425 -0.0113 -0.0904 -0.1121 -0.0297 0.0015 0.0000
# 17 0.0082 0.0010 0.0005 -0.1662 -0.4443 -0.1171 0.0015 0.0009
# 18 0.0014 0.0005 -0.0006 -0.0436 -0.1159 -0.0333 0.0002 -0.0011
#
# 9 10 11 12 13 14 15 16
# 1 -0.0527 -0.0723 0.0183 0.0711 -0.0646 -0.0710 -0.0188 -0.0212
# 2 0.1108 0.0156 -0.0670 -0.0528 -0.0579 -0.2821 -0.0610 -0.0425
# 3 -0.1688 0.0671 -0.0516 -0.2614 -0.0153 -0.0611 -0.0675 -0.0113
# 4 -0.0048 -0.0324 0.0013 0.0062 -0.0242 -0.0043 -0.0013 -0.0904
# 5 -0.0038 0.0081 0.0036 0.0020 -0.0376 0.0045 0.0006 -0.1121
# 6 0.0067 0.0313 0.0004 0.0091 -0.0100 0.0007 0.0022 -0.0297
# 7 0.0620 0.0063 -0.0067 0.0053 0.0050 -0.0041 0.0066 0.0015
# 8 -0.1227 -0.0031 0.0062 -0.0055 0.0087 -0.0188 0.0215 0.0000
# 9 0.1757 -0.0079 0.0203 -0.0202 0.0037 -0.0051 0.0067 -0.0008
# 10 -0.0079 0.0917 -0.0218 -0.0838 0.0050 -0.0003 -0.0077 0.0015
# 11 0.0203 -0.0218 0.0623 0.0582 0.0094 -0.0055 -0.0285 -0.0004
# 12 -0.0202 -0.0838 0.0582 0.2788 0.0010 -0.0018 -0.0067 0.0007
# 13 0.0037 0.0050 0.0094 0.0010 0.0861 0.0778 0.0206 -0.0076
# 14 -0.0051 -0.0003 -0.0055 -0.0018 0.0778 0.2994 0.0668 0.0013
# 15 0.0067 -0.0077 -0.0285 -0.0067 0.0206 0.0668 0.0649 0.0003
# 16 -0.0008 0.0015 -0.0004 0.0007 -0.0076 0.0013 0.0003 0.1162
# 17 0.0001 0.0013 0.0003 0.0001 -0.0001 0.0023 0.0006 0.1545
# 18 0.0000 0.0009 0.0012 0.0004 0.0001 0.0004 0.0003 0.0409
#
# 17 18
# 1 0.0082 0.0014
# 2 0.0010 0.0005
# 3 0.0005 -0.0006
# 4 -0.1662 -0.0436
# 5 -0.4443 -0.1159
# 6 -0.1171 -0.0333
# 7 0.0015 0.0002
# 8 0.0009 -0.0011
# 9 0.0001 0.0000
# 10 0.0013 0.0009
# 11 0.0003 0.0012
# 12 0.0001 0.0004
# 13 -0.0001 0.0001
# 14 0.0023 0.0004
# 15 0.0006 0.0003
# 16 0.1545 0.0409
# 17 0.4398 0.1154
# 18 0.1154 0.0331
#
#
# finite difference derivative dipole; delta = 1.0000000000000000E-002
#
#
#
# X vector of derivative dipole (au) [debye/angstrom]
# d_dipole_x/ = 0.8376 [ 4.0230]
# d_dipole_x/ = 0.0085 [ 0.0409]
# d_dipole_x/ = 0.0020 [ 0.0098]
# d_dipole_x/ = -0.9669 [ -4.6441]
# d_dipole_x/ = -0.0673 [ -0.3231]
# d_dipole_x/ = -0.0248 [ -0.1189]
# d_dipole_x/ = -0.0612 [ -0.2937]
# d_dipole_x/ = 0.0882 [ 0.4235]
# d_dipole_x/ = -0.0784 [ -0.3764]
# d_dipole_x/ = -0.0612 [ -0.2937]
# d_dipole_x/ = 0.0375 [ 0.1802]
# d_dipole_x/ = 0.1119 [ 0.5376]
# d_dipole_x/ = 0.0176 [ 0.0843]
# d_dipole_x/ = -0.0734 [ -0.3527]
# d_dipole_x/ = -0.0190 [ -0.0914]
# d_dipole_x/ = 0.2564 [ 1.2314]
# d_dipole_x/ = 0.0014 [ 0.0067]
# d_dipole_x/ = 0.0027 [ 0.0129]
#
# Y vector of derivative dipole (au) [debye/angstrom]
# d_dipole_y/ = -0.0083 [ -0.0399]
# d_dipole_y/ = 0.2455 [ 1.1791]
# d_dipole_y/ = -0.0287 [ -0.1378]
# d_dipole_y/ = -0.0172 [ -0.0828]
# d_dipole_y/ = -0.3082 [ -1.4802]
# d_dipole_y/ = 0.0752 [ 0.3610]
# d_dipole_y/ = 0.0337 [ 0.1618]
# d_dipole_y/ = -0.0436 [ -0.2093]
# d_dipole_y/ = 0.1129 [ 0.5424]
# d_dipole_y/ = 0.0036 [ 0.0174]
# d_dipole_y/ = 0.0495 [ 0.2376]
# d_dipole_y/ = -0.0480 [ -0.2307]
# d_dipole_y/ = -0.0340 [ -0.1633]
# d_dipole_y/ = -0.1116 [ -0.5363]
# d_dipole_y/ = -0.0493 [ -0.2367]
# d_dipole_y/ = -0.0029 [ -0.0141]
# d_dipole_y/ = 0.1469 [ 0.7057]
# d_dipole_y/ = -0.0625 [ -0.3001]
#
# Z vector of derivative dipole (au) [debye/angstrom]
# d_dipole_z/ = -0.0022 [ -0.0106]
# d_dipole_z/ = -0.0283 [ -0.1359]
# d_dipole_z/ = 0.3409 [ 1.6376]
# d_dipole_z/ = -0.0046 [ -0.0219]
# d_dipole_z/ = 0.0657 [ 0.3154]
# d_dipole_z/ = -0.5304 [ -2.5476]
# d_dipole_z/ = -0.0518 [ -0.2488]
# d_dipole_z/ = 0.1154 [ 0.5541]
# d_dipole_z/ = -0.0645 [ -0.3096]
# d_dipole_z/ = 0.0617 [ 0.2963]
# d_dipole_z/ = -0.0505 [ -0.2424]
# d_dipole_z/ = -0.1573 [ -0.7555]
# d_dipole_z/ = -0.0090 [ -0.0433]
# d_dipole_z/ = -0.0490 [ -0.2353]
# d_dipole_z/ = 0.0602 [ 0.2892]
# d_dipole_z/ = -0.0008 [ -0.0037]
# d_dipole_z/ = -0.0537 [ -0.2579]
# d_dipole_z/ = 0.3290 [ 1.5802]
#
#
# triangle hessian written to /home/bylaska/SNWC/tntjob_26846/dft-b3lyp-H4C1O1-26846.hess
# derivative dipole written to /home/bylaska/SNWC/tntjob_26846/dft-b3lyp-H4C1O1-26846.fd_ddipole
#
# Deleting state for dft with suffix hess
# /home/bylaska/SNWC/tntjob_26846/dft-b3lyp-H4C1O1-26846.movecs
#
#
#
# Vibrational analysis via the FX method
#
# See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
#
# Vib: Default input used
#
# Nuclear Hessian passed symmetry test
#
#
#
# ---------------------------- Atom information ----------------------------
# atom # X Y Z mass
# --------------------------------------------------------------------------
# C 1 -1.2558361D+00 -5.0371469D-02 -1.3342630D-02 1.2000000D+01
# O 2 1.4349312D+00 -1.0271037D-01 -2.7200238D-02 1.5994910D+01
# H 3 -2.0110909D+00 1.2805361D+00 -1.4020863D+00 1.0078250D+00
# H 4 -2.0110970D+00 4.1859948D-01 1.8521280D+00 1.0078250D+00
# H 5 -1.8855821D+00 -1.9412561D+00 -5.1417839D-01 1.0078250D+00
# H 6 2.0573152D+00 1.5443826D+00 4.0904507D-01 1.0078250D+00
# --------------------------------------------------------------------------
#
#
#
#
# ----------------------------------------------------
# MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
# ----------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9 10
# ----- ----- ----- ----- -----
# 1 3.77287D+01
# 2 9.82228D-01 5.00095D+01
# 3 2.59929D-01 8.92324D-01 4.69225D+01
# 4 -1.62126D+01 1.96415D+00 5.20194D-01 2.53911D+01
# 5 -1.31124D+00 -6.47933D+00 -5.80684D-01 8.65060D+00 3.25018D+01
# 6 -2.48604D-01 -5.61992D-01 -4.47641D+00 2.28164D+00 7.86231D+00 4.80061D+00
# 7 -2.08044D+01 1.34419D+01 -1.45479D+01 -8.07646D+00 5.61268D+00 -5.77575D+00 9.09692D+01
# 8 1.46727D+01 -4.58920D+01 3.15080D+01 1.03772D+00 1.48701D+00 -5.41518D-01 -5.99475D+01 1.64105D+02
# 9 -1.51513D+01 3.18474D+01 -4.85514D+01 -1.19656D+00 -9.55778D-01 1.66998D+00 6.14986D+01 -1.21761D+02 1.74302D+02
# 10 -2.08042D+01 4.47834D+00 1.92945D+01 -8.07491D+00 2.01780D+00 7.79646D+00 6.26910D+00 -3.09081D+00 -7.84869D+00 9.09664D+01
# 11 5.24863D+00 -1.92798D+01 -1.48298D+01 3.31453D-01 8.89354D-01 9.73031D-02 -6.67207D+00 6.18443D+00 2.01698D+01 -2.16541D+01
# 12 2.04420D+01 -1.51911D+01 -7.51716D+01 1.53493D+00 5.10152D-01 2.26717D+00 5.25986D+00 -5.43895D+00 -2.00799D+01 -8.31143D+01
# 13 -1.85750D+01 -1.66551D+01 -4.41144D+00 -6.02925D+00 -9.35787D+00 -2.47852D+00 4.97251D+00 8.61858D+00 3.71399D+00 4.97285D+00
# 14 -2.04232D+01 -8.11174D+01 -1.75706D+01 -1.07132D+00 1.11973D+00 1.64028D-01 -4.09670D+00 -1.86197D+01 -5.08354D+00 -3.12759D-01
# 15 -5.41455D+00 -1.75527D+01 -1.94170D+01 -3.11948D-01 1.59921D-01 5.47092D-01 6.58030D+00 2.12982D+01 6.68938D+00 -7.66104D+00
# 16 -6.10855D+00 -1.22261D+01 -3.23820D+00 -2.25194D+01 -2.79258D+01 -7.39650D+00 1.49833D+00 1.55985D-02 -7.58247D-01 1.49644D+00
# 17 2.36461D+00 2.75035D-01 1.37921D-01 -4.13852D+01 -1.10658D+02 -2.91726D+01 1.50787D+00 9.18213D-01 8.38969D-02 1.32402D+00
# 18 4.02251D-01 1.35159D-01 -1.58980D-01 -1.08525D+01 -2.88645D+01 -8.29038D+00 1.88265D-01 -1.07016D+00 1.65327D-02 8.45975D-01
#
#
# 11 12 13 14 15 16 17 18
# ----- ----- ----- ----- -----
# 11 6.18381D+01
# 12 5.77143D+01 2.76592D+02
# 13 9.32634D+00 1.03856D+00 8.54744D+01
# 14 -5.44966D+00 -1.81281D+00 7.71592D+01 2.97096D+02
# 15 -2.82506D+01 -6.60033D+00 2.04442D+01 6.62812D+01 6.43488D+01
# 16 -3.62673D-01 6.66252D-01 -7.49584D+00 1.27201D+00 3.37816D-01 1.15292D+02
# 17 2.80108D-01 8.52198D-02 -1.43138D-01 2.30335D+00 5.70567D-01 1.53268D+02 4.36388D+02
# 18 1.15185D+00 4.27944D-01 5.09677D-02 4.36039D-01 2.57743D-01 4.05777D+01 1.14504D+02 3.28736D+01
#
#
#
# -------------------------------------------------
# NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
# -------------------------------------------------
# (Frequencies expressed in cm-1)
#
# 1 2 3 4 5 6
#
# Frequency -44.44 -32.18 35.38 56.78 69.36 79.90
#
# 1 -0.14483 -0.04043 -0.08561 0.03614 -0.01528 -0.00602
# 2 0.01899 0.02727 0.06126 0.19255 -0.11989 0.00443
# 3 0.02526 0.02052 -0.04068 0.11613 0.17982 0.09269
# 4 -0.14206 -0.04496 -0.08715 0.03240 -0.01379 -0.00710
# 5 0.06614 -0.20655 0.01007 0.06147 0.00470 -0.05169
# 6 0.11661 0.03536 -0.19717 0.02243 -0.04000 -0.00813
# 7 -0.12143 0.08370 -0.13955 0.05448 -0.18896 -0.03782
# 8 -0.02276 0.17175 0.11439 0.30021 -0.01727 -0.31116
# 9 -0.02755 0.09121 0.03940 0.20952 0.37204 -0.19270
# 10 -0.21443 -0.01313 0.03025 0.12330 0.11336 0.08242
# 11 0.04473 -0.01408 0.02366 0.13736 -0.33952 0.46391
# 12 -0.00916 0.04238 0.01561 0.16534 0.28707 0.01234
# 13 -0.09480 -0.20098 -0.15010 -0.07530 0.03172 -0.06358
# 14 -0.00275 0.11030 0.08701 0.24922 -0.09967 -0.10304
# 15 0.04350 -0.09127 -0.05771 0.04335 0.04406 0.57074
# 16 -0.18687 0.09789 -0.02921 0.12703 -0.05457 0.04502
# 17 0.09201 -0.29356 -0.01759 0.01189 -0.00661 0.02687
# 18 0.08184 0.16194 -0.17611 0.07560 0.06068 -0.37990
#
# 7 8 9 10 11 12
#
# Frequency 299.35 1038.01 1081.35 1172.49 1374.50 1483.59
#
# 1 -0.00054 -0.17668 -0.08950 -0.00060 -0.02025 0.09879
# 2 0.00213 -0.02226 0.06654 -0.03093 -0.10424 0.01353
# 3 -0.00359 -0.00635 0.01737 0.11674 -0.02768 0.00299
# 4 0.00085 0.16755 0.04537 0.00039 -0.02085 0.01726
# 5 -0.02510 -0.00413 -0.00694 0.01384 0.06907 0.00156
# 6 0.05738 -0.00141 -0.00187 -0.05202 0.01828 0.00042
# 7 0.04286 -0.02034 -0.31270 0.57190 0.12568 -0.44600
# 8 0.17358 0.08301 -0.17874 -0.01469 0.14526 -0.21948
# 9 0.14084 0.02892 -0.08922 -0.17286 0.13484 0.05023
# 10 -0.03277 -0.01800 -0.31060 -0.57306 0.12669 -0.45210
# 11 -0.21249 0.08570 -0.19992 0.09838 0.19329 -0.17416
# 12 0.03885 0.01643 -0.01065 -0.14309 -0.04497 -0.15319
# 13 -0.00638 -0.31469 0.44489 0.00020 -0.36736 -0.56243
# 14 0.07078 0.02888 -0.10106 0.06080 0.00082 0.20242
# 15 -0.25615 0.00854 -0.02557 -0.23048 -0.00033 0.06129
# 16 0.00948 -0.18505 0.53780 0.00093 0.68920 0.00774
# 17 0.21013 0.12908 -0.18108 0.00141 -0.19503 0.00747
# 18 -0.84577 0.03703 -0.04486 -0.00600 -0.04944 -0.00099
#
# 13 14 15 16 17 18
#
# Frequency 1501.19 1512.89 3005.89 3044.40 3114.87 3847.25
#
# 1 0.00080 0.02475 0.04020 0.00017 0.01375 0.00076
# 2 -0.01463 -0.04255 -0.02912 0.02286 0.08171 -0.00213
# 3 0.05721 -0.01112 -0.00733 -0.08677 0.02164 -0.00055
# 4 0.00030 0.00629 0.00290 0.00000 0.00034 -0.02277
# 5 -0.00201 -0.01718 0.00020 -0.00011 -0.00149 -0.05427
# 6 0.00774 -0.00448 0.00006 0.00038 -0.00039 -0.01439
# 7 -0.27674 -0.29155 -0.22820 0.22934 0.05316 0.00335
# 8 -0.35494 0.32703 0.43108 -0.44345 -0.08957 0.00038
# 9 -0.16098 0.48294 -0.46349 0.44161 0.11810 -0.00011
# 10 0.26933 -0.28919 -0.22616 -0.23124 0.05310 0.00336
# 11 0.37953 0.52635 0.14430 0.16733 -0.01943 0.00023
# 12 0.03417 -0.25709 0.61117 0.60826 -0.14693 0.00014
# 13 -0.00687 0.28681 -0.07221 -0.00030 -0.27168 0.00257
# 14 0.18425 -0.10049 -0.23404 0.00562 -0.85445 0.01282
# 15 -0.68508 -0.02986 -0.06226 -0.02499 -0.22618 0.00340
# 16 0.00021 -0.10230 0.00437 0.00009 -0.00226 0.34149
# 17 -0.00261 0.02417 0.00357 -0.00054 0.01461 0.87399
# 18 0.01035 0.00572 0.00027 0.00245 0.00424 0.23071
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 -44.439 || -0.094 0.010 -0.150
# 2 -32.181 || 0.221 0.105 0.177
# 3 35.380 || -0.085 -0.012 -0.206
# 4 56.781 || 0.150 0.033 0.164
# 5 69.360 || -0.062 -0.140 0.369
# 6 79.903 || 0.075 0.193 -0.460
# 7 299.354 || 0.005 -0.473 1.587
# 8 1038.014 || -1.693 0.101 0.032
# 9 1081.352 || 0.270 -0.161 -0.036
# 10 1172.486 || 0.002 0.019 -0.059
# 11 1374.503 || 0.749 -0.164 -0.038
# 12 1483.587 || 0.241 -0.031 -0.010
# 13 1501.191 || -0.002 0.069 -0.265
# 14 1512.893 || 0.095 0.330 0.084
# 15 3005.891 || 1.079 -0.370 -0.094
# 16 3044.401 || 0.005 0.306 -1.159
# 17 3114.866 || 0.158 0.782 0.207
# 18 3847.251 || 0.551 0.610 0.155
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 -44.439 || 0.001369 0.032 1.335 0.502
# 2 -32.181 || 0.003959 0.091 3.859 1.450
# 3 35.380 || 0.002163 0.050 2.109 0.792
# 4 56.781 || 0.002199 0.051 2.144 0.806
# 5 69.360 || 0.006904 0.159 6.730 2.529
# 6 79.903 || 0.011038 0.255 10.761 4.044
# 7 299.354 || 0.118890 2.743 115.899 43.558
# 8 1038.014 || 0.124672 2.876 121.536 45.676
# 9 1081.352 || 0.004334 0.100 4.225 1.588
# 10 1172.486 || 0.000167 0.004 0.162 0.061
# 11 1374.503 || 0.025543 0.589 24.901 9.358
# 12 1483.587 || 0.002555 0.059 2.491 0.936
# 13 1501.191 || 0.003248 0.075 3.166 1.190
# 14 1512.893 || 0.005427 0.125 5.291 1.988
# 15 3005.891 || 0.056831 1.311 55.402 20.821
# 16 3044.401 || 0.062262 1.436 60.696 22.811
# 17 3114.866 || 0.029427 0.679 28.687 10.781
# 18 3847.251 || 0.030316 0.699 29.554 11.107
# ----------------------------------------------------------------------------
#
#
#
#
#
# Vibrational analysis via the FX method
# --- with translations and rotations projected out ---
# --- via the Eckart algorithm ---
# Projected Nuclear Hessian trans-rot subspace norm:8.3429D-33
# (should be close to zero!)
#
# --------------------------------------------------------
# MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
# --------------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9 10
# ----- ----- ----- ----- -----
# 1 3.77925D+01
# 2 9.72250D-01 4.99414D+01
# 3 2.50903D-01 8.87500D-01 4.68479D+01
# 4 -1.62097D+01 1.94561D+00 5.18818D-01 2.53487D+01
# 5 -1.32407D+00 -6.50283D+00 -5.84101D-01 8.64192D+00 3.25206D+01
# 6 -2.77954D-01 -5.68081D-01 -4.49239D+00 2.26712D+00 7.86248D+00 4.80199D+00
# 7 -2.06948D+01 1.34131D+01 -1.45570D+01 -8.17391D+00 5.56826D+00 -5.86075D+00 9.10805D+01
# 8 1.47075D+01 -4.60017D+01 3.15297D+01 9.66451D-01 1.45199D+00 -5.34564D-01 -5.99723D+01 1.64095D+02
# 9 -1.51012D+01 3.18714D+01 -4.86760D+01 -1.18865D+00 -9.70017D-01 1.73305D+00 6.15014D+01 -1.21634D+02 1.74280D+02
# 10 -2.06661D+01 4.45674D+00 1.92867D+01 -8.15605D+00 2.01877D+00 7.76579D+00 6.23025D+00 -3.13494D+00 -7.75277D+00 9.10265D+01
# 11 5.19327D+00 -1.93994D+01 -1.48471D+01 3.09955D-01 9.37701D-01 7.76265D-02 -6.53813D+00 6.29304D+00 2.02760D+01 -2.16050D+01
# 12 2.04173D+01 -1.52008D+01 -7.53019D+01 1.51174D+00 4.75606D-01 2.33378D+00 5.17437D+00 -5.33456D+00 -2.00642D+01 -8.31774D+01
# 13 -1.84694D+01 -1.66859D+01 -4.40930D+00 -6.08381D+00 -9.39464D+00 -2.50218D+00 5.09735D+00 8.55656D+00 3.79724D+00 5.05162D+00
# 14 -2.03646D+01 -8.12193D+01 -1.75713D+01 -1.08495D+00 1.11659D+00 1.72472D-01 -3.87117D+00 -1.85513D+01 -5.01174D+00 -2.07350D-01
# 15 -5.47965D+00 -1.75772D+01 -1.95428D+01 -2.76372D-01 1.98286D-01 5.86061D-01 6.59290D+00 2.13922D+01 6.79255D+00 -7.48539D+00
# 16 -6.00100D+00 -1.22898D+01 -3.25299D+00 -2.26368D+01 -2.80512D+01 -7.47551D+00 1.56536D+00 -4.97682D-02 -7.01961D-01 1.49479D+00
# 17 2.38371D+00 1.97094D-01 1.53249D-01 -4.13327D+01 -1.10623D+02 -2.90779D+01 1.91497D+00 1.11397D+00 2.58309D-01 1.52641D+00
# 18 4.05041D-01 1.07367D-01 -2.37200D-01 -1.08687D+01 -2.90110D+01 -8.28152D+00 3.10215D-01 -1.09077D+00 5.04582D-02 9.27057D-01
#
#
# 11 12 13 14 15 16 17 18
# ----- ----- ----- ----- -----
# 11 6.19184D+01
# 12 5.76747D+01 2.76590D+02
# 13 9.31466D+00 9.21312D-01 8.54690D+01
# 14 -5.33175D+00 -1.80743D+00 7.72877D+01 2.97216D+02
# 15 -2.82903D+01 -6.57251D+00 2.04856D+01 6.62644D+01 6.44863D+01
# 16 -3.26339D-01 6.06599D-01 -7.65022D+00 1.38357D+00 4.16072D-01 1.15478D+02
# 17 3.24856D-01 2.50185D-02 -1.55655D-01 2.47634D+00 4.96067D-01 1.53151D+02 4.36106D+02
# 18 1.26203D+00 5.88115D-01 -2.11631D-02 4.99783D-01 3.93969D-01 4.06851D+01 1.14533D+02 3.27779D+01
#
# center of mass
# --------------
# x = 0.12492823 y = -0.02919011 z = -0.00773022
#
# moments of inertia (a.u.)
# ------------------
# 14.088422561792 -1.965848558070 -0.520776725833
# -1.965848558070 73.246401785332 -0.660047270481
# -0.520776725833 -0.660047270481 75.563661526791
#
# Rotational Constants
# --------------------
# A= 4.294372 cm-1 ( 6.178506 K)
# B= 0.823063 cm-1 ( 1.184178 K)
# C= 0.794843 cm-1 ( 1.143576 K)
#
#
# Temperature = 298.15K
# frequency scaling parameter = 1.0000
#
# Zero-Point correction to Energy = 32.126 kcal/mol ( 0.051196 au)
# Thermal correction to Energy = 34.229 kcal/mol ( 0.054548 au)
# Thermal correction to Enthalpy = 34.822 kcal/mol ( 0.055492 au)
#
# Total Entropy = 56.958 cal/mol-K
# - Translational = 36.308 cal/mol-K (mol. weight = 32.0262)
# - Rotational = 18.983 cal/mol-K (symmetry # = 1)
# - Vibrational = 1.668 cal/mol-K
#
# Cv (constant volume heat capacity) = 8.826 cal/mol-K
# - Translational = 2.979 cal/mol-K
# - Rotational = 2.979 cal/mol-K
# - Vibrational = 2.867 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 0.00122 -0.00040 -0.00615 -0.17643 0.00782 0.00201
# 2 -0.00682 0.20437 -0.04899 -0.00154 -0.11061 -0.00259
# 3 0.02264 0.00066 -0.00066 0.00333 -0.00339 0.23820
# 4 0.00268 -0.00159 -0.00392 -0.17635 0.01319 0.00090
# 5 0.01272 0.14382 0.07380 0.00251 0.16641 0.00197
# 6 0.23334 -0.00137 -0.03157 0.00198 -0.00531 0.00452
# 7 0.10023 0.02862 -0.07447 -0.17957 -0.13358 -0.12069
# 8 -0.01512 0.22628 0.26066 -0.02081 -0.32763 0.00227
# 9 -0.03916 0.00588 0.33325 -0.01343 -0.13448 0.30958
# 10 -0.14820 0.01144 -0.01450 -0.17576 -0.03575 0.16307
# 11 -0.00854 0.21480 -0.54346 0.02155 -0.00219 -0.01206
# 12 -0.03742 0.00284 0.12027 -0.00221 -0.04828 0.30579
# 13 0.05417 -0.04333 0.07439 -0.17383 0.20212 -0.03828
# 14 -0.01241 0.22032 0.04683 -0.00905 -0.22585 -0.00143
# 15 -0.02283 -0.00558 -0.46370 0.02841 0.18739 0.28450
# 16 -0.04344 0.03580 -0.07408 -0.17862 -0.15606 0.03599
# 17 0.01813 0.12827 -0.00638 0.00916 0.27443 0.00109
# 18 0.27872 0.00401 0.37128 -0.01993 -0.17169 -0.04222
#
# 7 8 9 10 11 12
#
# P.Frequency 299.38 1039.63 1082.35 1175.38 1375.91 1482.58
#
# 1 -0.00133 -0.17806 -0.08944 -0.00030 -0.02091 0.09854
# 2 0.00103 -0.02224 0.06584 -0.03069 -0.10387 0.01153
# 3 -0.00463 -0.00603 0.01718 0.11586 -0.02752 0.00144
# 4 0.00055 0.16719 0.04382 0.00030 -0.02151 0.01797
# 5 -0.01579 -0.00363 -0.00777 0.01386 0.06904 0.00140
# 6 0.06076 -0.00110 -0.00218 -0.05210 0.01810 0.00045
# 7 0.03948 -0.02080 -0.31104 0.57300 0.13093 -0.45377
# 8 0.18281 0.08117 -0.17772 -0.01285 0.14477 -0.20191
# 9 0.15145 0.02736 -0.08879 -0.17234 0.13133 0.07163
# 10 -0.03666 -0.01923 -0.30873 -0.57528 0.13324 -0.46575
# 11 -0.23393 0.08524 -0.19758 0.09660 0.19357 -0.16005
# 12 0.04196 0.01645 -0.01067 -0.14412 -0.04244 -0.16323
# 13 0.00046 -0.31223 0.45042 -0.00027 -0.36360 -0.55257
# 14 0.07179 0.02786 -0.10300 0.06032 -0.00076 0.19640
# 15 -0.27449 0.00871 -0.02539 -0.22829 0.00005 0.06888
# 16 0.00386 -0.18101 0.53875 0.00142 0.68980 0.01367
# 17 0.21771 0.12808 -0.18230 0.00143 -0.19647 0.00602
# 18 -0.82809 0.03678 -0.04521 -0.00791 -0.04859 -0.00153
#
# 13 14 15 16 17 18
#
# P.Frequency 1502.05 1513.36 3006.33 3044.26 3115.53 3846.50
#
# 1 0.00237 0.02111 0.04006 0.00037 0.01386 0.00076
# 2 -0.01489 -0.04349 -0.02959 0.02302 0.08159 -0.00221
# 3 0.05757 -0.01181 -0.00701 -0.08684 0.02189 -0.00058
# 4 0.00052 0.00569 0.00287 0.00003 0.00035 -0.02278
# 5 -0.00212 -0.01685 0.00012 -0.00010 -0.00156 -0.05431
# 6 0.00744 -0.00436 0.00006 0.00042 -0.00042 -0.01436
# 7 -0.28231 -0.27147 -0.22980 0.22856 0.05097 0.00433
# 8 -0.35514 0.33931 0.43349 -0.44141 -0.08700 0.00044
# 9 -0.15713 0.48327 -0.46578 0.43989 0.11472 0.00048
# 10 0.25810 -0.27269 -0.22561 -0.23208 0.05259 0.00383
# 11 0.38160 0.53091 0.14328 0.16795 -0.01980 0.00034
# 12 0.02955 -0.25161 0.60887 0.61055 -0.14659 -0.00008
# 13 -0.01147 0.30353 -0.07177 -0.00153 -0.27207 0.00262
# 14 0.18648 -0.10892 -0.23069 0.00183 -0.85525 0.01373
# 15 -0.68591 -0.02687 -0.06132 -0.02596 -0.22633 0.00351
# 16 -0.00073 -0.10101 0.00460 0.00009 -0.00205 0.34170
# 17 -0.00202 0.02394 0.00424 -0.00082 0.01531 0.87379
# 18 0.00987 0.00498 0.00067 0.00285 0.00426 0.23093
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 0.000 || -0.077 -0.011 -0.157
# 2 0.000 || 0.054 0.018 0.009
# 3 0.000 || -0.105 -0.263 0.646
# 4 0.000 || 0.023 -0.028 0.027
# 5 0.000 || -0.265 -0.104 -0.248
# 6 0.000 || 0.054 -0.007 0.152
# 7 299.376 || 0.015 -0.460 1.570
# 8 1039.631 || -1.691 0.099 0.031
# 9 1082.351 || 0.279 -0.160 -0.036
# 10 1175.383 || -0.000 0.018 -0.057
# 11 1375.908 || 0.750 -0.166 -0.036
# 12 1482.577 || 0.249 -0.022 -0.005
# 13 1502.052 || 0.003 0.072 -0.265
# 14 1513.358 || 0.087 0.331 0.085
# 15 3006.328 || 1.079 -0.374 -0.088
# 16 3044.257 || 0.010 0.306 -1.158
# 17 3115.526 || 0.163 0.780 0.210
# 18 3846.505 || 0.550 0.609 0.155
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 0.000 || 0.001339 0.031 1.305 0.491
# 2 0.000 || 0.000144 0.003 0.140 0.053
# 3 0.000 || 0.021571 0.498 21.028 7.903
# 4 0.000 || 0.000088 0.002 0.086 0.032
# 5 0.000 || 0.006188 0.143 6.032 2.267
# 6 0.000 || 0.001135 0.026 1.107 0.416
# 7 299.376 || 0.115987 2.676 113.070 42.494
# 8 1039.631 || 0.124403 2.870 121.274 45.578
# 9 1082.351 || 0.004553 0.105 4.438 1.668
# 10 1175.383 || 0.000153 0.004 0.150 0.056
# 11 1375.908 || 0.025638 0.591 24.994 9.393
# 12 1482.577 || 0.002701 0.062 2.633 0.990
# 13 1502.052 || 0.003273 0.076 3.191 1.199
# 14 1513.358 || 0.005395 0.124 5.259 1.977
# 15 3006.328 || 0.056862 1.312 55.432 20.833
# 16 3044.257 || 0.062194 1.435 60.630 22.786
# 17 3115.526 || 0.029410 0.679 28.670 10.775
# 18 3846.505 || 0.030270 0.698 29.509 11.090
# ----------------------------------------------------------------------------
#
#
#
# vib:animation F
#
# Task times cpu: 575.6s wall: 577.2s
#
#
# NWChem Input Module
# -------------------
#
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# O 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
#
# solvent parameters
# solvname_short: unknown
# solvname_long: unknown
# dielec: 78.4000
# dielecinf: 1.7769
#
# ---------------
# -cosmo- solvent
# ---------------
# Cosmo: York-Karplus, doi: 10.1021/jp992097l
# dielectric constant -eps- = 78.40
# screen = (eps-1)/(eps ) = 0.98724
# surface charge correction = lagrangian
# -lineq- algorithm = 0
# -bem- low level = 3
# -bem- from -octahedral-
# gaussian surface charge width = 0.98000
# degree of switching = 1.00000
# switching function tolerance = 0.00010
# atomic radii =
# --------------
# 1 6.000 2.096
# 2 8.000 1.576
# 3 1.000 1.172
# 4 1.000 1.172
# 5 1.000 1.172
# 6 1.000 1.172
#
# solvent accessible surface
# --------------------------
#
# ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
# 1 -1.25583614 -0.05037147 -0.01334263 2.096
# 2 1.43493124 -0.10271037 -0.02720024 1.576
# 3 -2.01109089 1.28053606 -1.40208628 1.172
# 4 -2.01109699 0.41859948 1.85212804 1.172
# 5 -1.88558209 -1.94125609 -0.51417839 1.172
# 6 2.05731522 1.54438255 0.40904507 1.172
# number of segments per atom = 128
# number of points per atom = 128
# atom ( nspa, nppa )
# ----------------------
# 1 ( 102, 0 ) 0
# 2 ( 61, 0 ) 0
# 3 ( 33, 0 ) 0
# 4 ( 32, 0 ) 0
# 5 ( 30, 0 ) 0
# 6 ( 58, 0 ) 0
# number of -cosmo- surface points = 316
# molecular surface = 65.253 angstrom**2
# molecular volume = 39.097 angstrom**3
# G(cav/disp) = 1.186 kcal/mol
# ...... end of -cosmo- initialization ......
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 6
# No. of electrons : 18
# Alpha electrons : 9
# Beta electrons : 9
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 98
# number of shells: 46
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 11.0 434
# O 0.60 49 10.0 434
# H 0.35 45 12.0 434
# Grid pruning is: on
# Number of quadrature shells: 278
# 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: ovc theory=dft xc=b3lyp formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
#
# Time after variat. SCF: 686.2
# Time prior to 1st pass: 686.2
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62254774
# Stack Space remaining (MW): 62.26 62258508
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO gas phase
# d= 0,ls=0.0,diis 1 -115.7713099185 -1.56D+02 4.00D-08 2.11D-11 688.1
# d= 0,ls=0.0,diis 2 -115.7713099185 -5.74D-12 2.46D-08 4.75D-11 690.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62253486
# Stack Space remaining (MW): 62.26 62258508
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO solvation phase
# d= 0,ls=0.0,diis 1 -115.7805305782 -9.22D-03 1.40D-03 6.14D-03 692.8
# d= 0,ls=0.0,diis 2 -115.7819299498 -1.40D-03 3.47D-04 3.02D-03 695.5
# d= 0,ls=0.0,diis 3 -115.7821154596 -1.86D-04 1.38D-04 1.28D-03 698.2
# d= 0,ls=0.0,diis 4 -115.7822184605 -1.03D-04 3.26D-05 2.40D-05 701.0
# d= 0,ls=0.0,diis 5 -115.7822205357 -2.08D-06 1.00D-05 3.41D-06 703.7
# d= 0,ls=0.0,diis 6 -115.7822208614 -3.26D-07 2.85D-06 3.96D-07 706.4
#
#
# Total DFT energy = -115.782220861391
# One electron energy = -237.094098233583
# Coulomb energy = 96.438970206588
# Exchange-Corr. energy = -15.519550168916
# Nuclear repulsion energy = 40.255112353265
#
# Numeric. integr. density = 18.000001897099
#
# Total iterative time = 20.2s
#
#
# COSMO solvation results
# -----------------------
#
# gas phase energy = -115.7713099185
# sol phase energy = -115.7822208614
# (electrostatic) solvation energy = 0.0109109429 ( 6.85 kcal/mol)
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-1.913942D+01
# MO Center= 7.6D-01, -5.4D-02, -1.4D-02, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552675 2 O s 31 0.463501 2 O s
#
# Vector 2 Occ=2.000000D+00 E=-1.021366D+01
# MO Center= -6.6D-01, -2.7D-02, -7.1D-03, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565230 1 C s 2 0.453268 1 C s
#
# Vector 3 Occ=2.000000D+00 E=-1.030876D+00
# MO Center= 5.8D-01, 8.1D-02, 2.1D-02, r^2= 5.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.523292 2 O s 39 0.321720 2 O s
# 31 -0.175034 2 O s
#
# Vector 4 Occ=2.000000D+00 E=-6.887351D-01
# MO Center= -4.3D-01, -1.3D-02, -3.6D-03, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.420527 1 C s 10 0.185062 1 C s
# 35 -0.152083 2 O s 2 -0.151090 1 C s
#
# Vector 5 Occ=2.000000D+00 E=-5.166375D-01
# MO Center= 1.2D-01, 1.3D-01, 3.5D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.231612 2 O py 36 0.170681 2 O px
# 90 0.167504 6 H s 33 0.162307 2 O py
# 41 0.157979 2 O py 7 -0.155447 1 C px
#
# Vector 6 Occ=2.000000D+00 E=-4.460643D-01
# MO Center= -4.4D-01, 1.2D-01, 3.2D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.259115 1 C pz 38 0.190243 2 O pz
# 5 0.184492 1 C pz 60 -0.168391 3 H s
# 70 0.168584 4 H s 42 0.163477 2 O pz
#
# Vector 7 Occ=2.000000D+00 E=-4.363561D-01
# MO Center= -8.7D-02, -2.8D-01, -7.3D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.254910 2 O px 40 0.207983 2 O px
# 80 0.190027 5 H s 8 -0.185009 1 C py
# 32 0.172683 2 O px 7 -0.170713 1 C px
#
# Vector 8 Occ=2.000000D+00 E=-3.515749D-01
# MO Center= 1.4D-02, -1.5D-01, -4.0D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.248991 2 O py 39 -0.214602 2 O s
# 41 0.202021 2 O py 8 -0.188214 1 C py
# 80 0.180024 5 H s 33 0.174786 2 O py
#
# Vector 9 Occ=2.000000D+00 E=-2.925017D-01
# MO Center= 3.0D-01, 4.7D-02, 1.2D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.373286 2 O pz 42 0.360637 2 O pz
# 34 0.257934 2 O pz
#
# Vector 10 Occ=0.000000D+00 E=-6.840132D-03
# MO Center= 8.0D-02, 5.2D-01, 1.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.203822 1 C s 62 -1.072918 3 H s
# 72 -1.073547 4 H s 82 -0.925578 5 H s
# 92 -0.744439 6 H s 10 0.396667 1 C s
# 71 -0.310411 4 H s 61 -0.308316 3 H s
# 15 -0.294943 1 C px 81 -0.260160 5 H s
#
# Vector 11 Occ=0.000000D+00 E= 1.537125D-02
# MO Center= -7.9D-01, 8.9D-02, 2.1D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.807281 1 C s 82 -1.407780 5 H s
# 92 1.029335 6 H s 62 -0.955722 3 H s
# 72 -0.951711 4 H s 43 -0.946544 2 O s
# 10 0.377332 1 C s 11 0.222075 1 C px
# 16 -0.183763 1 C py 15 0.159048 1 C px
#
# Vector 12 Occ=0.000000D+00 E= 3.594291D-02
# MO Center= -1.1D+00, -9.7D-01, -2.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 3.322133 5 H s 72 -1.690091 4 H s
# 62 -1.635399 3 H s 14 0.863629 1 C s
# 16 0.848833 1 C py 15 0.542645 1 C px
# 10 0.538231 1 C s 43 -0.507822 2 O s
# 92 -0.410518 6 H s 44 0.284742 2 O px
#
# Vector 13 Occ=0.000000D+00 E= 3.658798D-02
# MO Center= -1.3D+00, 8.7D-01, 2.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.164557 3 H s 72 -3.124364 4 H s
# 17 0.917149 1 C pz 16 -0.258885 1 C py
# 61 -0.201444 3 H s 71 0.202370 4 H s
#
# Vector 14 Occ=0.000000D+00 E= 7.197874D-02
# MO Center= 1.0D-01, 2.6D-01, 6.8D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 92 2.799500 6 H s 14 -2.383690 1 C s
# 15 -2.289572 1 C px 82 2.179768 5 H s
# 43 1.752748 2 O s 72 -1.698797 4 H s
# 62 -1.667836 3 H s 16 0.805198 1 C py
# 10 -0.677832 1 C s 44 -0.564174 2 O px
#
# Vector 15 Occ=0.000000D+00 E= 9.028985D-02
# MO Center= -1.2D-01, 8.0D-01, 2.1D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 4.512815 5 H s 16 3.711324 1 C py
# 72 -2.279710 4 H s 62 -2.217900 3 H s
# 92 -1.400318 6 H s 14 1.342455 1 C s
# 43 -1.279437 2 O s 91 1.238607 6 H s
# 81 1.191625 5 H s 17 1.007535 1 C pz
#
# Vector 16 Occ=0.000000D+00 E= 9.630220D-02
# MO Center= -7.2D-01, -5.6D-01, -1.4D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 4.845111 3 H s 72 -4.797922 4 H s
# 17 4.142824 1 C pz 61 1.157510 3 H s
# 71 -1.144027 4 H s 16 -1.117692 1 C py
# 46 -0.421910 2 O pz 13 0.161701 1 C pz
#
# Vector 17 Occ=0.000000D+00 E= 1.206956D-01
# MO Center= -1.7D+00, -7.9D-02, -1.7D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.638188 1 C s 82 -4.107112 5 H s
# 72 -3.100159 4 H s 62 -3.076445 3 H s
# 43 -1.931238 2 O s 15 -1.205409 1 C px
# 81 -1.198980 5 H s 71 -0.772400 4 H s
# 61 -0.764912 3 H s 10 -0.748127 1 C s
#
# Vector 18 Occ=0.000000D+00 E= 1.644283D-01
# MO Center= 7.1D-01, -8.6D-02, -2.3D-02, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.196418 1 C s 14 4.115959 1 C s
# 43 -2.546555 2 O s 44 1.918865 2 O px
# 45 -1.538825 2 O py 61 -1.375704 3 H s
# 71 -1.375962 4 H s 92 -1.254628 6 H s
# 6 -1.110799 1 C s 91 1.105737 6 H s
#
# Vector 19 Occ=0.000000D+00 E= 1.688259D-01
# MO Center= 2.6D-01, 3.5D-01, 9.3D-02, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.760268 1 C s 39 1.638463 2 O s
# 81 1.404557 5 H s 92 1.217894 6 H s
# 43 -1.131937 2 O s 91 -1.117504 6 H s
# 10 -1.059454 1 C s 82 -0.955422 5 H s
# 12 0.895934 1 C py 45 -0.544260 2 O py
#
# Vector 20 Occ=0.000000D+00 E= 1.801150D-01
# MO Center= -7.1D-01, 4.8D-01, 9.8D-02, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 -2.391297 3 H s 72 2.285631 4 H s
# 61 2.185871 3 H s 71 -2.164962 4 H s
# 13 1.827794 1 C pz 46 -0.918344 2 O pz
# 12 -0.511190 1 C py 60 0.503048 3 H s
# 70 -0.496105 4 H s 9 0.300742 1 C pz
#
# Vector 21 Occ=0.000000D+00 E= 1.825212D-01
# MO Center= -8.6D-01, -6.6D-01, -1.5D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 4.215025 5 H s 14 2.817105 1 C s
# 72 -2.513971 4 H s 62 -2.415506 3 H s
# 81 -2.359804 5 H s 16 2.274958 1 C py
# 10 2.059544 1 C s 43 -1.421295 2 O s
# 12 -1.278391 1 C py 39 0.907597 2 O s
#
# Vector 22 Occ=0.000000D+00 E= 2.007698D-01
# MO Center= 7.1D-02, 8.2D-02, 2.0D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 3.141188 3 H s 72 -3.154060 4 H s
# 17 2.524920 1 C pz 46 -1.728982 2 O pz
# 71 0.725832 4 H s 61 -0.719083 3 H s
# 16 -0.660163 1 C py 42 0.511354 2 O pz
# 45 0.480959 2 O py
#
# Vector 23 Occ=0.000000D+00 E= 2.047086D-01
# MO Center= 2.6D-01, 1.5D-02, 5.4D-03, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.114469 6 H s 43 -3.693365 2 O s
# 14 2.390143 1 C s 82 -2.286530 5 H s
# 10 2.107606 1 C s 45 -1.660940 2 O py
# 81 -1.520968 5 H s 16 -1.306732 1 C py
# 11 -1.237663 1 C px 61 -1.171409 3 H s
#
# Vector 24 Occ=0.000000D+00 E= 2.346586D-01
# MO Center= 4.0D-01, 1.7D-01, 4.8D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.282828 1 C s 91 -4.585903 6 H s
# 45 3.104147 2 O py 10 2.823669 1 C s
# 61 -2.568094 3 H s 71 -2.571107 4 H s
# 43 2.463041 2 O s 92 -2.003020 6 H s
# 44 1.378053 2 O px 15 0.998617 1 C px
#
# Vector 25 Occ=0.000000D+00 E= 2.611260D-01
# MO Center= -3.5D-01, 1.3D-02, 3.9D-03, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.161720 1 C s 43 3.208197 2 O s
# 81 -3.046540 5 H s 61 -2.634369 3 H s
# 71 -2.635553 4 H s 62 -2.279848 3 H s
# 72 -2.279051 4 H s 15 -2.140825 1 C px
# 44 -1.985971 2 O px 91 -1.561815 6 H s
#
# Vector 26 Occ=0.000000D+00 E= 3.167241D-01
# MO Center= 1.0D-01, -3.5D-01, -9.1D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.820989 1 C s 43 -12.123152 2 O s
# 10 8.817942 1 C s 82 -3.079013 5 H s
# 91 2.603661 6 H s 44 2.517986 2 O px
# 81 -2.444327 5 H s 61 -1.846180 3 H s
# 71 -1.846545 4 H s 11 1.815246 1 C px
#
# Vector 27 Occ=0.000000D+00 E= 4.205138D-01
# MO Center= -6.8D-01, 3.8D-01, 9.7D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 2.370968 1 C py 81 2.091315 5 H s
# 14 1.628444 1 C s 82 1.562531 5 H s
# 10 -1.329494 1 C s 80 -1.307109 5 H s
# 71 -1.077419 4 H s 61 -1.051710 3 H s
# 12 -0.996949 1 C py 92 -0.949530 6 H s
#
# Vector 28 Occ=0.000000D+00 E= 4.237012D-01
# MO Center= -7.6D-01, -2.5D-01, -6.2D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 17 2.122813 1 C pz 61 1.757247 3 H s
# 71 -1.741699 4 H s 62 1.358426 3 H s
# 72 -1.346822 4 H s 60 -1.128784 3 H s
# 70 1.119332 4 H s 13 -0.862227 1 C pz
# 16 -0.581043 1 C py 46 -0.426106 2 O pz
#
# Vector 29 Occ=0.000000D+00 E= 5.156916D-01
# MO Center= 2.4D-01, 3.2D-01, 8.4D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.772646 1 C s 14 5.073352 1 C s
# 91 -4.913016 6 H s 61 -2.342100 3 H s
# 71 -2.342839 4 H s 82 -1.997777 5 H s
# 6 -1.981228 1 C s 12 1.976241 1 C py
# 44 1.805176 2 O px 45 1.748089 2 O py
#
#
# center of mass
# --------------
# x = 0.12492823 y = -0.02919011 z = -0.00773022
#
# moments of inertia (a.u.)
# ------------------
# 14.088422561792 -1.965848558070 -0.520776725833
# -1.965848558070 73.246401785332 -0.660047270481
# -0.520776725833 -0.660047270481 75.563661526791
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
#
# 1 1 0 0 -0.502554 -0.298266 -0.298266 0.093978
# 1 0 1 0 0.717490 0.269570 0.269570 0.178350
# 1 0 0 1 0.191808 0.072279 0.072279 0.047251
#
# 2 2 0 0 -9.953657 -25.882794 -25.882794 41.811931
# 2 1 1 0 1.790398 -0.415327 -0.415327 2.621052
# 2 1 0 1 0.473473 -0.110397 -0.110397 0.694267
# 2 0 2 0 -8.866594 -8.467402 -8.467402 8.068210
# 2 0 1 1 0.401077 -0.117528 -0.117528 0.636134
# 2 0 0 2 -10.276200 -8.055554 -8.055554 5.834908
#
#
# Task times cpu: 20.5s wall: 20.5s
#
#
# NWChem Input Module
# -------------------
#
#
# Summary of allocated global arrays
#-----------------------------------
# No active global arrays
#
#
#
# GA Statistics for process 0
# ------------------------------
#
# create destroy get put acc scatter gather read&inc
#calls: 4921 4962 1.06e+07 5.02e+04 2.91e+05 0 0 1.06e+05
#number of processes/call 1.00e+00 1.07e+00 1.00e+00 0.00e+00 0.00e+00
#bytes total: 1.30e+10 2.12e+08 7.73e+08 0.00e+00 0.00e+00 8.47e+05
#bytes remote: 1.25e+07 2.84e+06 1.59e+07 0.00e+00 0.00e+00 0.00e+00
#Max memory consumed for GA by this process: 2783200 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 26 55
# current total bytes 0 0
# maximum total bytes 80120 33041784
# maximum total K-bytes 81 33042
# maximum total M-bytes 1 34
#
#
# CITATION
# --------
# Please cite the following reference when publishing
# results obtained with NWChem:
#
# M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
# T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
# E. Apra, T.L. Windus, W.A. de Jong
# "NWChem: a comprehensive and scalable open-source
# solution for large scale molecular simulations"
# Comput. Phys. Commun. 181, 1477 (2010)
# doi:10.1016/j.cpc.2010.04.018
#
# AUTHORS
# -------
# E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
# T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
# J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
# S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
# V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, 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,
# 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: 706.6s wall: 708.4s
#
title "swnc: e theory=ccsd(t) formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon "
echo
start ccsdt-xxx-H4C1O1-26850
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.66460 -0.02670 -0.00710
O 0.75930 -0.05440 -0.01440
H -1.06420 0.67760 -0.74200
H -1.06420 0.22150 0.98010
H -0.99780 -1.02730 -0.27210
H 1.08870 0.81730 0.21650
end
basis "ao basis" cartesian print
* library "6-311++G(2d,2p)"
end
scf
maxiter 501
end
tce
freeze atomic
ccsd(t)
end
task tce energy ignore
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.5
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2013
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 = gorgon
program = /home/bylaska/bin/nwchem
date = Tue Oct 13 00:09:46 2015
compiled = Mon_Oct_12_14:32:37_2015
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27694
ga revision = 10588
input = /home/bylaska/SNWC/tntjob_26850/tce-H4C1O1-27080-2015-10-13-7:7:25.nw
prefix = ccsdt-xxx-H4C1O1-26850.
data base = /home/bylaska/SNWC/tntjob_26850/ccsdt-xxx-H4C1O1-26850.db
status = startup
nproc = 4
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/SNWC/tntjob_26850
0 scratch = .
NWChem Input Module
-------------------
swnc: e theory=ccsd(t) formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.66733889 -0.03190556 -0.00847222
2 O 8.0000 0.75656111 -0.05960556 -0.01577222
3 H 1.0000 -1.06693889 0.67239444 -0.74337222
4 H 1.0000 -1.06693889 0.21629444 0.97872778
5 H 1.0000 -1.00053889 -1.03250556 -0.27347222
6 H 1.0000 1.08596111 0.81209444 0.21512778
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.2545861404
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 1.42419
2 Stretch 1 3 1.09352
3 Stretch 1 4 1.09355
4 Stretch 1 5 1.08740
5 Stretch 2 6 0.96004
6 Bend 1 2 6 108.91396
7 Bend 2 1 3 111.98921
8 Bend 2 1 4 111.98623
9 Bend 2 1 5 106.69097
10 Bend 3 1 4 109.08537
11 Bend 3 1 5 108.47558
12 Bend 4 1 5 108.47430
13 Torsion 3 1 2 6 61.45566
14 Torsion 4 1 2 6 -61.45437
15 Torsion 5 1 2 6 -179.99774
XYZ format geometry
-------------------
6
geometry
C -0.66733889 -0.03190556 -0.00847222
O 0.75656111 -0.05960556 -0.01577222
H -1.06693889 0.67239444 -0.74337222
H -1.06693889 0.21629444 0.97872778
H -1.00053889 -1.03250556 -0.27347222
H 1.08596111 0.81209444 0.21512778
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.69133 | 1.42419
3 H | 1 C | 2.06646 | 1.09352
4 H | 1 C | 2.06651 | 1.09355
5 H | 1 C | 2.05490 | 1.08740
6 H | 2 O | 1.81422 | 0.96004
------------------------------------------------------------------------------
number of included internuclear distances: 5
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 H | 111.99
2 O | 1 C | 4 H | 111.99
2 O | 1 C | 5 H | 106.69
3 H | 1 C | 4 H | 109.09
3 H | 1 C | 5 H | 108.48
4 H | 1 C | 5 H | 108.47
1 C | 2 O | 6 H | 108.91
------------------------------------------------------------------------------
number of included internuclear angles: 7
==============================================================================
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311++G(2d,2p) on all atoms
Basis "ao basis" -> "ao basis" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
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
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
NWChem SCF Module
-----------------
swnc: e theory=ccsd(t) formula=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
ao basis = "ao basis"
functions = 98
atoms = 6
closed shells = 9
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = /home/bylaska/SNWC/tntjob_26850/ccsdt-xxx-H4C1O1-26850.movecs
use symmetry = F
symmetry adapt = F
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Forming initial guess at 0.4s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -114.44617625
Non-variational initial energy
------------------------------
Total energy = -115.316816
1-e energy = -234.601849
2-e energy = 79.030446
HOMO = -0.383009
LUMO = 0.022473
Starting SCF solution at 1.0s
----------------------------------------------
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 501
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
Integral file = ./ccsdt-xxx-H4C1O1-26850.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 93 Max. records in file = 100786
No. of bits per label = 8 No. of bits per value = 64
#quartets = 5.704D+05 #integrals = 1.153D+07 #direct = 0.0% #cached =100.0%
File balance: exchanges= 3 moved= 54 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -115.0477772693 8.18D-01 1.63D-01 1.3
2 -115.0807587043 2.63D-01 7.16D-02 1.7
3 -115.0853199179 1.46D-02 2.94D-03 2.1
4 -115.0853400089 8.90D-05 1.98D-05 2.7
Final RHF results
------------------
Total SCF energy = -115.085340008918
One-electron energy = -236.722892557631
Two-electron energy = 81.382966408341
Nuclear repulsion energy = 40.254586140373
Time for solution = 2.3s
Final eigenvalues
-----------------
1
1 -20.5612
2 -11.2727
3 -1.3567
4 -0.9270
5 -0.6914
6 -0.6198
7 -0.5938
8 -0.5044
9 -0.4514
10 0.0392
11 0.0631
12 0.0721
13 0.0795
14 0.1249
15 0.1469
16 0.1594
17 0.1821
18 0.2705
19 0.2741
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.127266D+01
MO Center= -6.7D-01, -3.2D-02, -8.5D-03, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563626 1 C s 2 0.465783 1 C s
Vector 3 Occ=2.000000D+00 E=-1.356665D+00
MO Center= 6.0D-01, 6.3D-02, 1.7D-02, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.529896 2 O s 39 0.303461 2 O s
31 -0.177125 2 O s
Vector 4 Occ=2.000000D+00 E=-9.270449D-01
MO Center= -5.0D-01, -1.4D-02, -3.8D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.409303 1 C s 2 -0.151577 1 C s
35 -0.151913 2 O s
Vector 5 Occ=2.000000D+00 E=-6.914110D-01
MO Center= 2.2D-01, 1.2D-01, 3.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.258750 2 O py 90 0.208847 6 H s
33 0.168257 2 O py 39 -0.165639 2 O s
41 0.165319 2 O py
Vector 6 Occ=2.000000D+00 E=-6.198368D-01
MO Center= -3.2D-01, 1.1D-01, 2.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.246453 1 C pz 38 0.232577 2 O pz
42 0.197818 2 O pz 60 -0.174102 3 H s
70 0.174106 4 H s 5 0.159784 1 C pz
Vector 7 Occ=2.000000D+00 E=-5.938234D-01
MO Center= -4.6D-02, -2.6D-01, -6.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.283352 2 O px 40 0.229652 2 O px
80 0.195788 5 H s 7 -0.194440 1 C px
32 0.177692 2 O px 8 -0.165256 1 C py
Vector 8 Occ=2.000000D+00 E=-5.044015D-01
MO Center= -8.2D-02, -1.4D-01, -3.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.241616 2 O py 8 -0.200558 1 C py
80 0.200561 5 H s 39 -0.198870 2 O s
41 0.196562 2 O py 33 0.158036 2 O py
Vector 9 Occ=2.000000D+00 E=-4.514392D-01
MO Center= 1.7D-01, 6.4D-02, 1.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.366563 2 O pz 42 0.352923 2 O pz
34 0.236889 2 O pz 60 0.160917 3 H s
70 -0.160938 4 H s 9 -0.152281 1 C pz
Vector 10 Occ=0.000000D+00 E= 3.923582D-02
MO Center= -9.2D-01, 8.8D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.395277 1 C s 62 -1.992356 3 H s
72 -1.992153 4 H s 82 -1.373404 5 H s
92 -0.974142 6 H s 43 -0.803654 2 O s
44 0.429478 2 O px 81 -0.402562 5 H s
61 -0.298704 3 H s 71 -0.298711 4 H s
Vector 11 Occ=0.000000D+00 E= 6.310062D-02
MO Center= 3.8D-01, 1.5D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.643980 5 H s 14 -2.130749 1 C s
92 -2.095536 6 H s 43 0.802803 2 O s
16 0.657166 1 C py 10 0.597148 1 C s
62 0.479517 3 H s 72 0.478961 4 H s
15 0.394635 1 C px 44 0.239385 2 O px
Vector 12 Occ=0.000000D+00 E= 7.208685D-02
MO Center= -1.6D+00, 1.1D+00, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.238613 3 H s 72 -4.238303 4 H s
17 1.577628 1 C pz 61 -0.484565 3 H s
71 0.484611 4 H s 16 -0.417999 1 C py
13 -0.294812 1 C pz
Vector 13 Occ=0.000000D+00 E= 7.950680D-02
MO Center= -1.1D+00, -9.3D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.333428 5 H s 62 -2.410958 3 H s
72 -2.411305 4 H s 16 1.243605 1 C py
92 0.980509 6 H s 81 -0.530014 5 H s
61 0.346049 3 H s 71 0.346125 4 H s
17 0.329411 1 C pz 12 -0.310459 1 C py
Vector 14 Occ=0.000000D+00 E= 1.249346D-01
MO Center= -4.8D-01, -1.3D-01, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.989613 1 C px 43 -2.950747 2 O s
92 -2.752972 6 H s 14 2.165929 1 C s
10 1.492174 1 C s 62 1.420161 3 H s
72 1.420397 4 H s 82 -0.883467 5 H s
44 0.848931 2 O px 39 0.648076 2 O s
Vector 15 Occ=0.000000D+00 E= 1.468747D-01
MO Center= -4.6D-01, 1.1D+00, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.047613 5 H s 16 4.334731 1 C py
62 -2.888432 3 H s 72 -2.887132 4 H s
14 2.605706 1 C s 92 -1.284073 6 H s
17 1.147472 1 C pz 43 -1.125727 2 O s
81 0.848040 5 H s 45 -0.841875 2 O py
Vector 16 Occ=0.000000D+00 E= 1.594232D-01
MO Center= -7.3D-01, -8.1D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.979982 3 H s 72 -4.979641 4 H s
17 4.499109 1 C pz 16 -1.191078 1 C py
61 1.012804 3 H s 71 -1.012510 4 H s
46 -0.627951 2 O pz 45 0.166417 2 O py
60 -0.160088 3 H s 70 0.160073 4 H s
Vector 17 Occ=0.000000D+00 E= 1.820980D-01
MO Center= -1.6D+00, -2.4D-01, -6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.657048 1 C s 82 -4.461760 5 H s
43 -3.038409 2 O s 62 -2.993468 3 H s
72 -2.994556 4 H s 81 -1.647959 5 H s
61 -1.254138 3 H s 71 -1.254365 4 H s
15 -1.001485 1 C px 16 -0.822599 1 C py
Vector 18 Occ=0.000000D+00 E= 2.705355D-01
MO Center= 1.1D+00, 4.9D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.342396 1 C s 14 3.738570 1 C s
43 -3.154018 2 O s 91 2.170070 6 H s
44 2.132320 2 O px 92 -1.812806 6 H s
6 -1.613216 1 C s 81 -1.608083 5 H s
61 -1.252820 3 H s 71 -1.253036 4 H s
Vector 19 Occ=0.000000D+00 E= 2.740689D-01
MO Center= 7.4D-01, 5.1D-01, 1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.539507 1 C s 10 3.132230 1 C s
43 -2.025757 2 O s 91 -1.861516 6 H s
16 1.369513 1 C py 39 1.359136 2 O s
61 -1.250096 3 H s 71 -1.251042 4 H s
62 -1.215221 3 H s 72 -1.214473 4 H s
Vector 20 Occ=0.000000D+00 E= 2.886484D-01
MO Center= -7.3D-01, 5.3D-01, 1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.703794 3 H s 71 -2.703173 4 H s
13 2.156227 1 C pz 62 -1.743056 3 H s
72 1.743118 4 H s 46 -0.925428 2 O pz
12 -0.571532 1 C py 60 0.467485 3 H s
70 -0.467372 4 H s 9 0.295928 1 C pz
Vector 21 Occ=0.000000D+00 E= 2.904225D-01
MO Center= -6.9D-01, -5.9D-01, -1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.565608 5 H s 91 -2.871197 6 H s
81 -2.423742 5 H s 62 -2.005462 3 H s
72 -2.005807 4 H s 12 -1.937738 1 C py
16 1.525525 1 C py 43 1.269008 2 O s
45 1.229491 2 O py 14 1.212936 1 C s
Vector 22 Occ=0.000000D+00 E= 3.100943D-01
MO Center= 2.9D-01, 6.1D-02, 1.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.410987 3 H s 72 -2.410906 4 H s
17 1.981254 1 C pz 46 -1.774080 2 O pz
61 -0.941675 3 H s 71 0.941501 4 H s
42 0.605049 2 O pz 16 -0.524751 1 C py
45 0.470314 2 O py 13 -0.217684 1 C pz
Vector 23 Occ=0.000000D+00 E= 3.227543D-01
MO Center= 4.8D-01, -4.6D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.965703 2 O s 91 -5.210240 6 H s
14 -3.893498 1 C s 81 3.223008 5 H s
45 2.959974 2 O py 10 -2.715606 1 C s
39 -1.766817 2 O s 44 1.348059 2 O px
11 0.879883 1 C px 82 0.805374 5 H s
Vector 24 Occ=0.000000D+00 E= 3.378136D-01
MO Center= -4.9D-01, 2.0D-01, 5.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.481395 1 C s 10 5.353114 1 C s
61 -4.288443 3 H s 71 -4.288192 4 H s
91 -3.578543 6 H s 81 -2.600651 5 H s
45 2.303449 2 O py 82 -1.622908 5 H s
11 -1.462316 1 C px 62 -1.393270 3 H s
Vector 25 Occ=0.000000D+00 E= 3.797482D-01
MO Center= -9.3D-02, -2.3D-01, -6.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.272968 2 O s 10 -2.512234 1 C s
15 -2.389452 1 C px 44 -2.348533 2 O px
39 -2.228937 2 O s 92 1.987360 6 H s
91 -1.744497 6 H s 81 -1.411073 5 H s
62 -1.144223 3 H s 72 -1.143933 4 H s
Vector 26 Occ=0.000000D+00 E= 4.604228D-01
MO Center= -7.5D-02, -2.2D-01, -5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.598740 1 C s 43 -10.766845 2 O s
10 8.507289 1 C s 11 3.075743 1 C px
82 -2.538186 5 H s 44 2.381247 2 O px
81 -2.116857 5 H s 91 1.928377 6 H s
62 -1.697721 3 H s 72 -1.698006 4 H s
Vector 27 Occ=0.000000D+00 E= 5.547447D-01
MO Center= -6.6D-01, 4.7D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.285977 1 C s 16 -2.248363 1 C py
82 -1.726055 5 H s 12 1.573928 1 C py
80 1.555846 5 H s 81 -1.559234 5 H s
14 -1.387389 1 C s 62 1.032023 3 H s
72 1.032213 4 H s 39 -0.898993 2 O s
center of mass
--------------
x = 0.11969733 y = -0.03910568 z = -0.01035818
moments of inertia (a.u.)
------------------
14.089346805724 -1.966012892407 -0.522225066811
-1.966012892407 73.246279530362 -0.660252339019
-0.522225066811 -0.660252339019 75.563809264589
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 C 6 5.87 1.10 0.89 0.58 0.70 1.45 0.26 0.68 -0.00 0.00 0.06 0.15
2 O 8 8.48 1.08 0.91 0.93 0.99 2.12 0.66 1.55 0.02 0.04 0.03 0.14
3 H 1 0.97 0.27 0.53 0.13 0.00 0.01 0.03
4 H 1 0.97 0.27 0.53 0.13 0.00 0.01 0.03
5 H 1 0.95 0.27 0.53 0.11 0.00 0.01 0.02
6 H 1 0.75 0.26 0.37 0.05 0.00 0.02 0.05
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 0.000000 0.000000 18.000000
1 1 0 0 -0.432709 0.000000 0.000000
1 0 1 0 0.572593 0.000000 -0.000000
1 0 0 1 0.151651 0.000000 -0.000000
2 2 0 0 -9.868401 0.000000 41.810848
2 1 1 0 1.621973 0.000000 2.620365
2 1 0 1 0.429670 0.000000 0.694900
2 0 2 0 -8.836238 0.000000 8.067009
2 0 1 1 0.368092 0.000000 0.635872
2 0 0 2 -10.128364 0.000000 5.835112
------------------------------------------------------------
EAF file 0: "./ccsdt-xxx-H4C1O1-26850.aoints.0" size=21495808 bytes
------------------------------------------------------------
write read awrite aread wait
----- ---- ------ ----- ----
calls: 41 2 0 39 39
data(b): 2.15e+07 1.05e+06 0.00e+00 2.04e+07
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 265 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=H4C1O1 charge=0 mult=1 vtag= machinejob:gorgon
General Information
-------------------
Number of processors : 4
Wavefunction type : Restricted Hartree-Fock
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
No. of orbitals : 196
Alpha orbitals : 98
Beta orbitals : 98
Alpha frozen cores : 2
Beta frozen cores : 2
Alpha frozen virtuals : 0
Beta frozen virtuals : 0
Spin multiplicity : singlet
Number of AO functions : 98
Number of AO shells : 46
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 498063996 doubles
Available MA space size is 124515076 doubles
Maximum block size 24 doubles
tile_dim = 23
Block Spin Irrep Size Offset Alpha
-------------------------------------------------
1 alpha a 7 doubles 0 1
2 beta a 7 doubles 7 1
3 alpha a 22 doubles 14 3
4 alpha a 22 doubles 36 4
5 alpha a 22 doubles 58 5
6 alpha a 23 doubles 80 6
7 beta a 22 doubles 103 3
8 beta a 22 doubles 125 4
9 beta a 22 doubles 147 5
10 beta a 23 doubles 169 6
Global array virtual files algorithm will be used
Parallel file system coherency ......... OK
Integral file = ./ccsdt-xxx-H4C1O1-26850.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 93 Max. records in file = 100784
No. of bits per label = 8 No. of bits per value = 64
#quartets = 5.829D+05 #integrals = 1.196D+07 #direct = 0.0% #cached =100.0%
File balance: exchanges= 4 moved= 68 time= 0.0
Fock matrix recomputed
1-e file size = 9216
1-e file name = ./ccsdt-xxx-H4C1O1-2
Cpu & wall time / sec 0.9 1.9
tce_ao2e: fast2e=1
half-transformed integrals in memory
2-e (intermediate) file size = 196517048
2-e (intermediate) file name = ./ccsdt-xxx-H4C1O1-26850.v2i
Cpu & wall time / sec 29.7 67.8
tce_mo2e: fast2e=1
2-e integrals stored in memory
2-e file size = 116552785
2-e file name = ./ccsdt-xxx-H4C1O1-2
Cpu & wall time / sec 28.6 70.3
T1-number-of-tasks 4
t1 file size = 623
t1 file name = ./ccsdt-xxx-H4C1O1-2
t1 file handle = -999
T2-number-of-boxes 26
t2 file size = 630728
t2 file name = ./ccsdt-xxx-H4C1O1-2
t2 file handle = -996
CCSD iterations
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
1 0.1639843038823 -0.3940124220969 2.3 4.9 0.8
2 0.0421571697459 -0.4034927609980 2.2 4.9 0.8
3 0.0147697186326 -0.4104224329629 2.2 4.9 0.8
4 0.0059837100065 -0.4114841835935 2.2 4.9 0.8
5 0.0025282854529 -0.4120856403939 2.2 4.9 0.8
MICROCYCLE DIIS UPDATE: 5 5
6 0.0006784741285 -0.4123648839254 2.2 4.9 0.8
7 0.0002579035895 -0.4123902112817 2.2 4.9 0.8
8 0.0001205076807 -0.4123905555385 2.3 5.0 0.8
9 0.0000590096835 -0.4123906052215 2.2 5.0 0.7
10 0.0000306323576 -0.4123917733359 2.2 4.9 0.8
MICROCYCLE DIIS UPDATE: 10 5
11 0.0000086625474 -0.4123918241392 2.2 4.9 0.8
12 0.0000040394033 -0.4123926099951 2.2 5.0 0.8
13 0.0000022542809 -0.4123926644273 2.3 4.9 0.8
14 0.0000012882955 -0.4123927119312 2.2 4.8 0.8
15 0.0000007574095 -0.4123927161883 2.3 4.9 0.8
MICROCYCLE DIIS UPDATE: 15 5
16 0.0000001678148 -0.4123927253925 2.2 5.0 0.7
17 0.0000000689722 -0.4123927250725 2.2 5.0 0.8
-----------------------------------------------------------------
Iterations converged
CCSD correlation energy / hartree = -0.412392725072513
CCSD total energy / hartree = -115.497732733990020
Singles contributions
Doubles contributions
CCSD(T)
Using plain CCSD(T) code
total no. of tasks 60
total no. of tasks / no. procs 15
wl_min 3652264 12.4
wl_max 4173281 12.7
thresh for no. of tasks 60
0task 6 done 10% at 22.5 sec, (size)^1/6= 12.6
0task 10 done 16% at 30.9 sec, (size)^1/6= 12.6
0task 14 done 23% at 40.9 sec, (size)^1/6= 12.5
0task 18 done 30% at 51.0 sec, (size)^1/6= 12.5
0task 22 done 36% at 59.1 sec, (size)^1/6= 12.5
0task 26 done 43% at 69.8 sec, (size)^1/6= 12.5
0task 30 done 50% at 79.0 sec, (size)^1/6= 12.5
0task 34 done 56% at 89.4 sec, (size)^1/6= 12.4
0task 39 done 65% at 97.3 sec, (size)^1/6= 12.4
0task 43 done 71% at 106.0 sec, (size)^1/6= 12.4
0task 47 done 78% at 117.7 sec, (size)^1/6= 12.4
0task 53 done 88% at 125.3 sec, (size)^1/6= 12.4
0task 57 done 95% at 131.4 sec, (size)^1/6= 12.4
CCSD[T] correction energy / hartree = -0.013939957924115
CCSD[T] correlation energy / hartree = -0.426332682996627
CCSD[T] total energy / hartree = -115.511672691914129
CCSD(T) correction energy / hartree = -0.013382465902938
CCSD(T) correlation energy / hartree = -0.425775190975450
CCSD(T) total energy / hartree = -115.511115199892956
Cpu & wall time / sec 66.5 148.6
------------------------------------------------------------
EAF file 0: "./ccsdt-xxx-H4C1O1-26850.aoints.0" size=22544384 bytes
------------------------------------------------------------
write read awrite aread wait
----- ---- ------ ----- ----
calls: 43 2 0 41 41
data(b): 2.25e+07 1.05e+06 0.00e+00 2.15e+07
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 276 records with 0 large values
Task times cpu: 167.0s wall: 379.4s
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: 2023 2023 1.59e+05 6757 7302 0 0 9023
number of processes/call 1.03e+00 1.20e+00 1.17e+00 0.00e+00 0.00e+00
bytes total: 1.03e+10 9.78e+08 6.38e+08 0.00e+00 0.00e+00 7.22e+04
bytes remote: 5.94e+09 6.93e+08 4.73e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 626185024 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 27
current total bytes 0 0
maximum total bytes 48782872 68735768
maximum total K-bytes 48783 68736
maximum total M-bytes 49 69
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, 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,
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: 167.0s wall: 379.7s
##################### end nwoutput #######################
All requests to Arrows were successful.
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.