Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=24294
archive.emsl.pnl.gov:chemdb2/55/8/dft-b3lyp-C2F4O1-44581.out-2016-3-27-16:53:29
argument 1 = /home/bylaska/SNWC/tntjob_44581/dft-C2F4O1-45219-2016-3-27-14:15:33.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_44581
title "swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710 "
#vtag= osmiles:C(=O)(C(F)(F)F)F:osmiles
echo
start dft-b3lyp-C2F4O1-44581
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 0.93757 -0.06409 -0.01691
O 0.84800 1.04734 -0.52612
C 0.21661 -0.54823 1.22394
F 0.52237 -1.84083 1.53142
F 0.52369 0.18616 2.32995
F -1.13921 -0.50062 1.09620
F 1.76318 -0.93051 -0.63109
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 scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.576000 2.096000 1.280000 1.280000 1.280000 1.280000
end
task dft energy ignore
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = wd37710
program = /home/bylaska/bin/nwchem
date = Sun Mar 27 07:15:41 2016
compiled = Fri_Nov_06_15:40:52_2015
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27831
ga revision = 10594
input = /home/bylaska/SNWC/tntjob_44581/dft-C2F4O1-45219-2016-3-27-14:15:33.nw
prefix = dft-b3lyp-C2F4O1-44581.
data base = /home/bylaska/SNWC/tntjob_44581/dft-b3lyp-C2F4O1-44581.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/SNWC/tntjob_44581
0 scratch = .
NWChem Input Module
-------------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
-------------------------------------------------------------------------------
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 0.42436732 0.34782786 -0.76640179
2 O 8.0000 0.33479732 1.45925786 -1.27561179
3 C 6.0000 -0.29659268 -0.13631214 0.47444821
4 F 9.0000 0.00916732 -1.42891214 0.78192821
5 F 9.0000 0.01048732 0.59807786 1.58045821
6 F 9.0000 -1.65241268 -0.08870214 0.34670821
7 F 9.0000 1.24997732 -0.51859214 -1.38058179
Atomic Mass
-----------
C 12.000000
O 15.994910
F 18.998400
Effective nuclear repulsion energy (a.u.) 329.2069823109
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 1.22580
2 Stretch 1 3 1.51456
3 Stretch 1 7 1.34519
4 Stretch 3 4 1.36340
5 Stretch 3 5 1.36268
6 Stretch 3 6 1.36266
7 Bend 1 3 4 112.40022
8 Bend 1 3 5 112.66992
9 Bend 1 3 6 112.68480
10 Bend 2 1 3 126.54019
11 Bend 2 1 7 116.05112
12 Bend 3 1 7 117.40866
13 Bend 4 3 5 106.10290
14 Bend 4 3 6 106.10538
15 Bend 5 3 6 106.34837
16 Torsion 2 1 3 4 179.62866
17 Torsion 2 1 3 5 -60.55110
18 Torsion 2 1 3 6 59.79455
19 Torsion 4 3 1 7 -0.43330
20 Torsion 5 3 1 7 119.38694
21 Torsion 6 3 1 7 -120.26741
XYZ format geometry
-------------------
7
geometry
C 0.42436732 0.34782786 -0.76640179
O 0.33479732 1.45925786 -1.27561179
C -0.29659268 -0.13631214 0.47444821
F 0.00916732 -1.42891214 0.78192821
F 0.01048732 0.59807786 1.58045821
F -1.65241268 -0.08870214 0.34670821
F 1.24997732 -0.51859214 -1.38058179
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.31643 | 1.22580
3 C | 1 C | 2.86210 | 1.51456
4 F | 3 C | 2.57644 | 1.36340
5 F | 3 C | 2.57508 | 1.36268
6 F | 3 C | 2.57505 | 1.36266
7 F | 1 C | 2.54204 | 1.34519
------------------------------------------------------------------------------
number of included internuclear distances: 6
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 C | 126.54
2 O | 1 C | 7 F | 116.05
3 C | 1 C | 7 F | 117.41
1 C | 3 C | 4 F | 112.40
1 C | 3 C | 5 F | 112.67
1 C | 3 C | 6 F | 112.68
4 F | 3 C | 5 F | 106.10
4 F | 3 C | 6 F | 106.11
5 F | 3 C | 6 F | 106.35
------------------------------------------------------------------------------
number of included internuclear angles: 9
==============================================================================
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
----------------------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21
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 0.42436732 0.34782786 -0.76640179
2 O 8.0000 0.33479732 1.45925786 -1.27561179
3 C 6.0000 -0.29659268 -0.13631214 0.47444821
4 F 9.0000 0.00916732 -1.42891214 0.78192821
5 F 9.0000 0.01048732 0.59807786 1.58045821
6 F 9.0000 -1.65241268 -0.08870214 0.34670821
7 F 9.0000 1.24997732 -0.51859214 -1.38058179
Atomic Mass
-----------
C 12.000000
O 15.994910
F 18.998400
Effective nuclear repulsion energy (a.u.) 329.2069823109
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
8 S 1.07600000E-01 1.000000
9 P 1.07600000E-01 1.000000
10 D 3.50000000E+00 1.000000
11 D 8.75000000E-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
F 6-311++G(2d,2p) 11 29 5s4p2d
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
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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: -547.74751479
Non-variational initial energy
------------------------------
Total energy = -549.650060
1-e energy = -1416.841761
2-e energy = 537.984719
HOMO = -0.417190
LUMO = -0.018714
Time after variat. SCF: 8.7
Time prior to 1st pass: 8.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254322
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -550.5943601469 -8.80D+02 1.07D-02 4.38D+00 46.3
d= 0,ls=0.0,diis 2 -549.4088037216 1.19D+00 7.87D-03 1.80D+01 84.3
d= 0,ls=0.0,diis 3 -550.9354683984 -1.53D+00 2.48D-03 5.20D-01 122.0
d= 0,ls=0.0,diis 4 -550.9399195296 -4.45D-03 1.25D-03 4.91D-01 160.0
d= 0,ls=0.0,diis 5 -550.9809565524 -4.10D-02 1.92D-04 8.98D-03 202.9
Resetting Diis
d= 0,ls=0.0,diis 6 -550.9815305332 -5.74D-04 5.85D-05 2.33D-04 247.9
d= 0,ls=0.0,diis 7 -550.9815432828 -1.27D-05 3.57D-05 7.14D-05 293.0
d= 0,ls=0.0,diis 8 -550.9815338416 9.44D-06 2.22D-05 1.98D-04 336.1
d= 0,ls=0.0,diis 9 -550.9815484046 -1.46D-05 3.73D-06 3.95D-06 380.2
d= 0,ls=0.0,diis 10 -550.9815487361 -3.32D-07 7.66D-07 9.89D-08 425.2
Total DFT energy = -550.981548736102
One electron energy = -1416.379401261193
Coulomb energy = 597.373700261148
Exchange-Corr. energy = -61.182830046924
Nuclear repulsion energy = 329.206982310866
Numeric. integr. density = 56.000001627461
Total iterative time = 416.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.041725D+01
MO Center= 4.2D-01, 3.5D-01, -7.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565295 1 C s 2 0.453416 1 C s
Vector 8 Occ=2.000000D+00 E=-1.358620D+00
MO Center= -4.7D-01, -2.7D-01, 7.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.295245 5 F s 151 0.295037 6 F s
93 0.290151 4 F s 97 0.221237 4 F s
126 0.220667 5 F s 155 0.220551 6 F s
64 0.214426 3 C s
Vector 9 Occ=2.000000D+00 E=-1.308518D+00
MO Center= 1.1D+00, -3.3D-01, -1.2D+00, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.544060 7 F s 184 0.382703 7 F s
176 -0.179928 7 F s
Vector 10 Occ=2.000000D+00 E=-1.271124D+00
MO Center= -7.5D-01, 2.1D-01, 9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.419087 5 F s 151 -0.415914 6 F s
126 0.283846 5 F s 155 -0.281646 6 F s
Vector 11 Occ=2.000000D+00 E=-1.268979D+00
MO Center= -2.5D-01, -8.0D-01, 7.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.485221 4 F s 97 0.333619 4 F s
151 -0.236484 6 F s 122 -0.230631 5 F s
155 -0.163103 6 F s 89 -0.159663 4 F s
126 -0.159060 5 F s
Vector 12 Occ=2.000000D+00 E=-1.114317D+00
MO Center= 3.9D-01, 1.1D+00, -1.1D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.486459 2 O s 39 0.297281 2 O s
6 0.198915 1 C s 31 -0.164315 2 O s
180 -0.151953 7 F s
Vector 13 Occ=2.000000D+00 E=-8.203567D-01
MO Center= -4.6D-02, -4.4D-02, 8.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.393777 3 C s 6 0.251065 1 C s
Vector 14 Occ=2.000000D+00 E=-7.010034D-01
MO Center= -9.9D-02, -1.7D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.228881 1 C s 64 -0.223866 3 C s
72 0.161170 3 C s 152 -0.151930 6 F px
67 -0.150519 3 C pz
Vector 15 Occ=2.000000D+00 E=-6.515788D-01
MO Center= 3.9D-01, -4.3D-01, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183208 4 F py 182 0.183499 7 F py
66 -0.164504 3 C py
Vector 16 Occ=2.000000D+00 E=-6.430089D-01
MO Center= -6.1D-01, 4.7D-02, 8.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.231934 6 F px 125 0.193693 5 F pz
65 -0.184686 3 C px 156 0.167283 6 F px
148 0.160155 6 F px
Vector 17 Occ=2.000000D+00 E=-6.330476D-01
MO Center= -1.3D-02, -4.0D-01, 2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.198778 4 F py 66 -0.159017 3 C py
182 -0.150036 7 F py
Vector 18 Occ=2.000000D+00 E=-5.509766D-01
MO Center= 8.3D-01, -8.4D-02, -1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.265064 7 F px 185 0.225235 7 F px
183 0.196753 7 F pz 177 0.184353 7 F px
187 0.167217 7 F pz
Vector 19 Occ=2.000000D+00 E=-5.462408D-01
MO Center= 5.1D-01, 7.5D-01, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.248613 2 O s 39 0.237491 2 O s
37 0.232818 2 O py 183 0.196231 7 F pz
8 -0.167103 1 C py 33 0.167472 2 O py
187 0.166508 7 F pz 41 0.156087 2 O py
Vector 20 Occ=2.000000D+00 E=-5.156712D-01
MO Center= -3.9D-01, 3.2D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.228875 5 F px 154 -0.225936 6 F pz
127 0.194058 5 F px 158 -0.191733 6 F pz
119 0.159947 5 F px 150 -0.157650 6 F pz
Vector 21 Occ=2.000000D+00 E=-5.150589D-01
MO Center= -4.4D-01, -4.4D-01, 8.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.212388 4 F px 125 0.201999 5 F pz
153 0.186767 6 F py 98 0.177679 4 F px
129 0.164189 5 F pz 96 0.162427 4 F pz
157 0.154680 6 F py
Vector 22 Occ=2.000000D+00 E=-5.094910D-01
MO Center= -2.5D-02, -4.2D-01, 2.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.219604 1 C s 96 0.213271 4 F pz
72 -0.201042 3 C s 153 -0.196079 6 F py
100 0.173877 4 F pz 157 -0.167384 6 F py
124 -0.163968 5 F py 182 -0.158259 7 F py
Vector 23 Occ=2.000000D+00 E=-4.774505D-01
MO Center= -6.0D-01, 3.0D-02, 7.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.291496 6 F pz 123 0.263163 5 F px
158 0.255086 6 F pz 127 0.229964 5 F px
150 0.203180 6 F pz 119 0.183224 5 F px
124 0.154568 5 F py
Vector 24 Occ=2.000000D+00 E=-4.758001D-01
MO Center= -2.2D-01, -7.1D-01, 6.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.258791 4 F pz 94 0.240119 4 F px
100 -0.229347 4 F pz 98 0.208324 4 F px
124 -0.186094 5 F py 92 -0.181095 4 F pz
90 0.167169 4 F px 153 -0.164496 6 F py
128 -0.161849 5 F py
Vector 25 Occ=2.000000D+00 E=-4.565971D-01
MO Center= -5.2D-01, -3.5D-01, 8.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.258447 6 F py 157 0.231029 6 F py
94 -0.221552 4 F px 123 0.199565 5 F px
98 -0.198521 4 F px 124 -0.179549 5 F py
149 0.180348 6 F py 127 0.178865 5 F px
96 -0.163965 4 F pz 128 -0.160920 5 F py
Vector 26 Occ=2.000000D+00 E=-4.539585D-01
MO Center= 2.7D-01, 5.9D-02, -4.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.211987 7 F pz 182 -0.191949 7 F py
187 0.183419 7 F pz 186 -0.165258 7 F py
37 -0.151705 2 O py 154 -0.152437 6 F pz
Vector 27 Occ=2.000000D+00 E=-4.242434D-01
MO Center= 5.1D-01, 7.5D-01, -1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.252611 2 O px 40 0.208099 2 O px
38 0.188871 2 O pz 181 -0.185587 7 F px
32 0.171161 2 O px 185 -0.163425 7 F px
42 0.155636 2 O pz
Vector 28 Occ=2.000000D+00 E=-3.681305D-01
MO Center= 3.8D-01, 1.1D+00, -1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.288246 2 O pz 36 0.263762 2 O px
42 -0.254843 2 O pz 40 0.227224 2 O px
34 -0.198368 2 O pz 32 0.182064 2 O px
Vector 29 Occ=0.000000D+00 E=-1.181226D-01
MO Center= 3.0D-01, 5.2D-01, -7.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.329450 1 C px 7 0.273521 1 C px
13 0.246284 1 C pz 40 -0.223663 2 O px
9 0.204298 1 C pz 36 -0.204677 2 O px
3 0.175491 1 C px 42 -0.167131 2 O pz
38 -0.152923 2 O pz
Vector 30 Occ=0.000000D+00 E=-7.145031D-03
MO Center= 6.6D-01, -3.5D-01, -6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.274845 1 C s 72 1.034096 3 C s
10 0.988866 1 C s 68 0.947412 3 C s
43 -0.844179 2 O s 188 -0.760272 7 F s
101 -0.685944 4 F s 130 -0.357987 5 F s
159 -0.355030 6 F s 64 -0.320634 3 C s
Vector 31 Occ=0.000000D+00 E= 1.555690D-02
MO Center= -6.9D-01, 6.4D-01, 5.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.850844 3 C s 72 1.311036 3 C s
159 -0.910109 6 F s 130 -0.905324 5 F s
43 -0.827129 2 O s 14 0.540627 1 C s
16 0.478423 1 C py 70 0.420567 3 C py
75 0.372918 3 C pz 73 -0.365816 3 C px
Vector 32 Occ=0.000000D+00 E= 3.101637D-02
MO Center= -4.3D-02, -3.5D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.288476 1 C s 72 -2.214249 3 C s
68 2.040967 3 C s 75 1.433168 3 C pz
17 1.390583 1 C pz 10 -1.343881 1 C s
43 1.147283 2 O s 101 -0.945158 4 F s
74 -0.917097 3 C py 16 -0.749065 1 C py
Vector 33 Occ=0.000000D+00 E= 4.336046D-02
MO Center= 6.0D-02, -2.2D-02, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.841841 3 C px 130 -0.733291 5 F s
159 0.724714 6 F s 75 0.629634 3 C pz
15 0.424209 1 C px 74 0.355673 3 C py
17 0.322811 1 C pz 69 0.258630 3 C px
11 -0.198632 1 C px 71 0.193988 3 C pz
Vector 34 Occ=0.000000D+00 E= 6.374709D-02
MO Center= 2.7D-01, 1.9D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.990867 1 C s 72 -6.979237 3 C s
17 2.505953 1 C pz 15 -1.845752 1 C px
75 1.401245 3 C pz 43 -1.208597 2 O s
73 -1.156125 3 C px 10 0.733336 1 C s
188 0.545590 7 F s 101 0.491135 4 F s
Vector 35 Occ=0.000000D+00 E= 8.008552D-02
MO Center= 1.5D-01, 6.2D-02, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.042366 3 C px 15 1.984326 1 C px
75 -1.531630 3 C pz 17 1.477687 1 C pz
74 -0.868257 3 C py 16 0.844945 1 C py
130 0.715981 5 F s 159 -0.712217 6 F s
69 -0.351678 3 C px 44 -0.308509 2 O px
Vector 36 Occ=0.000000D+00 E= 8.063331D-02
MO Center= 1.1D-01, 3.6D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.498896 3 C s 16 3.476533 1 C py
14 -2.712812 1 C s 74 -2.402836 3 C py
43 -1.871259 2 O s 73 1.691344 3 C px
17 -1.096490 1 C pz 188 1.063814 7 F s
101 -0.955014 4 F s 75 -0.897557 3 C pz
Vector 37 Occ=0.000000D+00 E= 8.273552D-02
MO Center= 2.6D-01, -1.9D-02, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.251422 1 C pz 15 -1.542068 1 C px
14 1.473562 1 C s 75 -1.361723 3 C pz
10 -1.338154 1 C s 72 -1.295397 3 C s
73 1.161440 3 C px 68 0.933888 3 C s
101 -0.500910 4 F s 133 0.370214 5 F pz
Vector 38 Occ=0.000000D+00 E= 1.037121D-01
MO Center= -3.4D-01, -9.4D-02, 5.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.833745 3 C s 14 21.804893 1 C s
75 5.947250 3 C pz 17 5.364283 1 C pz
68 -3.516425 3 C s 15 -3.299905 1 C px
73 -3.161332 3 C px 74 -3.013363 3 C py
16 -1.662613 1 C py 130 1.195251 5 F s
Vector 39 Occ=0.000000D+00 E= 1.234423D-01
MO Center= -2.2D-01, -1.9D-01, 3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.978518 3 C px 73 -0.933255 3 C px
71 0.728679 3 C pz 75 -0.696295 3 C pz
160 0.599528 6 F px 126 -0.525812 5 F s
155 0.522303 6 F s 15 0.498116 1 C px
133 0.469189 5 F pz 70 0.412434 3 C py
Vector 40 Occ=0.000000D+00 E= 1.569696D-01
MO Center= -4.2D-01, 2.1D-03, 5.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.058609 3 C s 14 -5.256159 1 C s
75 -1.593301 3 C pz 71 -1.093137 3 C pz
17 -1.014912 1 C pz 68 0.956770 3 C s
43 -0.885317 2 O s 74 0.876028 3 C py
64 -0.868688 3 C s 73 0.818385 3 C px
Vector 41 Occ=0.000000D+00 E= 1.604443D-01
MO Center= 3.6D-01, 1.6D-02, -4.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.843792 1 C s 72 -29.237113 3 C s
17 6.669067 1 C pz 75 6.519460 3 C pz
73 -3.892265 3 C px 15 -3.861735 1 C px
16 -2.631088 1 C py 43 -2.376426 2 O s
74 -2.297496 3 C py 10 -1.472576 1 C s
Vector 42 Occ=0.000000D+00 E= 1.680213D-01
MO Center= 4.7D-01, 4.8D-01, -9.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.164154 3 C s 14 10.270254 1 C s
10 3.128623 1 C s 75 2.632174 3 C pz
17 2.479668 1 C pz 73 -1.536241 3 C px
45 1.448946 2 O py 15 -1.325583 1 C px
68 1.275393 3 C s 16 -1.238891 1 C py
Vector 43 Occ=0.000000D+00 E= 1.816357D-01
MO Center= 8.5D-02, 3.7D-01, -3.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.788667 2 O px 46 0.591169 2 O pz
160 0.520089 6 F px 189 -0.449553 7 F px
132 0.439163 5 F py 15 -0.345392 1 C px
191 -0.328256 7 F pz 45 0.320821 2 O py
133 0.320058 5 F pz 17 -0.278482 1 C pz
Vector 44 Occ=0.000000D+00 E= 2.006575D-01
MO Center= -3.6D-01, 6.4D-01, 1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.052347 1 C s 43 -3.514448 2 O s
68 3.087479 3 C s 14 3.024193 1 C s
130 -1.525230 5 F s 159 -1.503863 6 F s
45 1.483134 2 O py 188 -1.266598 7 F s
70 1.232204 3 C py 72 -1.050186 3 C s
Vector 45 Occ=0.000000D+00 E= 2.162414D-01
MO Center= 3.2D-01, 4.7D-01, -7.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.775645 3 C s 14 4.473311 1 C s
68 -2.620794 3 C s 16 -2.001670 1 C py
17 1.817732 1 C pz 46 -1.515793 2 O pz
10 1.408902 1 C s 12 1.323026 1 C py
11 -1.133219 1 C px 188 1.109828 7 F s
Vector 46 Occ=0.000000D+00 E= 2.275069D-01
MO Center= -4.0D-01, -6.2D-01, 8.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.730814 3 C s 14 6.354597 1 C s
72 -4.207916 3 C s 101 -3.276296 4 F s
130 -2.812098 5 F s 159 -2.800561 6 F s
64 -2.649874 3 C s 103 -1.837649 4 F py
75 1.577451 3 C pz 17 1.513874 1 C pz
Vector 47 Occ=0.000000D+00 E= 2.408314D-01
MO Center= -2.3D-01, 3.0D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.125210 6 F px 159 1.111496 6 F s
130 -1.050300 5 F s 44 -1.018360 2 O px
15 0.958824 1 C px 133 0.953942 5 F pz
69 0.856001 3 C px 46 -0.753070 2 O pz
17 0.692868 1 C pz 71 0.624051 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.599460D-01
MO Center= 6.1D-01, 5.7D-02, -9.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.124926 1 C s 68 -3.573350 3 C s
43 -3.259466 2 O s 188 -2.024436 7 F s
72 1.369470 3 C s 45 1.269246 2 O py
17 -1.061498 1 C pz 15 0.891199 1 C px
130 0.799415 5 F s 159 0.797567 6 F s
Vector 49 Occ=0.000000D+00 E= 2.617108D-01
MO Center= -2.3D-01, 3.5D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.910558 5 F pz 162 -0.885906 6 F pz
44 0.875582 2 O px 46 0.618748 2 O pz
15 -0.597190 1 C px 160 0.560730 6 F px
131 -0.548995 5 F px 189 0.546073 7 F px
191 0.385130 7 F pz 17 -0.334899 1 C pz
Vector 50 Occ=0.000000D+00 E= 2.767228D-01
MO Center= 3.3D-01, 8.1D-01, -8.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.319359 2 O s 72 -3.077864 3 C s
16 -2.312838 1 C py 17 1.512021 1 C pz
68 -1.510314 3 C s 12 -1.433993 1 C py
10 1.367504 1 C s 188 -1.158909 7 F s
75 1.033439 3 C pz 191 -0.977752 7 F pz
Vector 51 Occ=0.000000D+00 E= 2.876304D-01
MO Center= -1.4D-01, 1.8D-01, 9.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.252523 1 C px 161 1.192152 6 F py
132 -1.011101 5 F py 189 -0.946600 7 F px
17 0.854101 1 C pz 191 -0.646148 7 F pz
133 0.618197 5 F pz 73 -0.542175 3 C px
102 -0.543303 4 F px 16 0.441142 1 C py
Vector 52 Occ=0.000000D+00 E= 2.913415D-01
MO Center= 8.5D-01, -6.2D-01, -8.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.574973 3 C s 14 -5.273584 1 C s
101 -3.495303 4 F s 68 2.964228 3 C s
15 1.961923 1 C px 17 -1.887260 1 C pz
10 -1.697193 1 C s 190 1.597785 7 F py
16 -1.550158 1 C py 45 1.264016 2 O py
Vector 53 Occ=0.000000D+00 E= 3.072857D-01
MO Center= -2.4D-01, 4.7D-01, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.566077 7 F s 10 -2.806262 1 C s
159 -2.158705 6 F s 130 -2.013731 5 F s
190 1.848350 7 F py 74 1.652510 3 C py
73 -1.392184 3 C px 16 -1.377526 1 C py
45 1.115008 2 O py 72 1.021384 3 C s
Vector 54 Occ=0.000000D+00 E= 3.121682D-01
MO Center= -1.0D-01, -1.9D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.981316 5 F s 159 -1.789598 6 F s
131 1.295378 5 F px 73 -1.072438 3 C px
162 1.047693 6 F pz 161 0.937229 6 F py
75 -0.884469 3 C pz 189 0.804765 7 F px
69 -0.643094 3 C px 15 -0.565541 1 C px
Vector 55 Occ=0.000000D+00 E= 3.143986D-01
MO Center= 1.6D-01, -4.7D-01, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.650633 1 C s 72 -3.269466 3 C s
17 3.087093 1 C pz 68 2.380560 3 C s
15 -1.747224 1 C px 46 -1.446909 2 O pz
104 1.447973 4 F pz 75 -1.418864 3 C pz
16 -1.252847 1 C py 43 -1.219044 2 O s
Vector 56 Occ=0.000000D+00 E= 3.301444D-01
MO Center= 6.7D-02, -8.4D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.649309 3 C s 74 3.109483 3 C py
16 -2.022062 1 C py 15 1.968512 1 C px
103 -1.635007 4 F py 17 -1.482868 1 C pz
14 -1.440956 1 C s 101 1.304097 4 F s
73 -1.229669 3 C px 191 1.101256 7 F pz
Vector 57 Occ=0.000000D+00 E= 3.330295D-01
MO Center= -1.9D-01, -5.2D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.895590 3 C px 15 -2.194879 1 C px
75 2.157429 3 C pz 159 1.964988 6 F s
130 -1.944988 5 F s 17 -1.626227 1 C pz
102 -1.421164 4 F px 74 1.203403 3 C py
104 -1.049228 4 F pz 16 -0.904039 1 C py
Vector 58 Occ=0.000000D+00 E= 3.349951D-01
MO Center= -3.0D-01, 3.6D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.795628 1 C s 68 -4.431631 3 C s
188 -2.010961 7 F s 72 1.648318 3 C s
133 -1.493203 5 F pz 46 -1.330641 2 O pz
190 -1.313604 7 F py 160 1.216974 6 F px
64 1.183555 3 C s 74 1.130311 3 C py
Vector 59 Occ=0.000000D+00 E= 3.609955D-01
MO Center= -2.1D-01, -1.5D-01, 3.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.065052 7 F s 10 4.017894 1 C s
72 3.746720 3 C s 68 -3.563569 3 C s
14 -1.843668 1 C s 132 -1.669093 5 F py
189 1.542555 7 F px 101 -1.471076 4 F s
191 -1.447540 7 F pz 74 1.374371 3 C py
Vector 60 Occ=0.000000D+00 E= 3.758954D-01
MO Center= 1.3D-01, 2.9D-01, -3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.982446 3 C s 14 16.607217 1 C s
10 9.997770 1 C s 43 -6.113428 2 O s
68 -5.865459 3 C s 75 4.219084 3 C pz
130 4.143048 5 F s 159 4.043334 6 F s
17 3.481908 1 C pz 15 -2.409450 1 C px
Vector 61 Occ=0.000000D+00 E= 3.891817D-01
MO Center= -7.3D-01, 1.8D-01, 8.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.281151 6 F s 130 5.164998 5 F s
160 -2.902507 6 F px 133 -2.096851 5 F pz
131 -1.727748 5 F px 132 -1.629114 5 F py
69 -1.535171 3 C px 162 -1.299779 6 F pz
155 1.240031 6 F s 126 -1.221419 5 F s
Vector 62 Occ=0.000000D+00 E= 4.033898D-01
MO Center= 4.8D-01, 1.7D-02, -6.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -20.776085 3 C s 14 19.018381 1 C s
17 4.784770 1 C pz 75 4.734058 3 C pz
188 -3.855375 7 F s 16 -3.744235 1 C py
68 -3.529954 3 C s 101 3.485228 4 F s
73 -3.240564 3 C px 43 3.073649 2 O s
Vector 63 Occ=0.000000D+00 E= 4.641151D-01
MO Center= 2.2D-01, -4.1D-01, -7.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.220268 1 C s 72 -15.873789 3 C s
101 7.215018 4 F s 68 -3.647058 3 C s
17 3.626691 1 C pz 75 3.524835 3 C pz
103 3.279436 4 F py 74 -2.415732 3 C py
188 -2.419848 7 F s 15 -2.399271 1 C px
Vector 64 Occ=0.000000D+00 E= 5.014516D-01
MO Center= 2.4D-01, -1.0D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.732018 1 C s 72 7.490394 3 C s
14 -6.306680 1 C s 188 -5.795921 7 F s
6 -5.213214 1 C s 27 -2.867789 1 C dyy
159 -2.750346 6 F s 29 -2.662103 1 C dzz
130 -2.636180 5 F s 24 -2.581048 1 C dxx
center of mass
--------------
x = -0.00625419 y = -0.02351403 z = 0.02171576
moments of inertia (a.u.)
------------------
785.237787584741 -1.448766433169 198.682108100926
-1.448766433169 785.266950176238 85.645975549810
198.682108100926 85.645975549810 618.267561007152
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.050118 0.025059 0.025059 0.000000
1 0 1 0 -0.295907 -0.147954 -0.147954 -0.000000
1 0 0 1 0.099762 0.049881 0.049881 0.000000
2 2 0 0 -27.295980 -87.110118 -87.110118 146.924256
2 1 1 0 0.231334 -0.706239 -0.706239 1.643812
2 1 0 1 0.940031 48.118755 48.118755 -95.297479
2 0 2 0 -29.478601 -89.659329 -89.659329 149.840057
2 0 1 1 1.379448 22.581860 22.581860 -43.784272
2 0 0 2 -28.534617 -128.740584 -128.740584 228.946551
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.801938 0.657299 -1.448289 -0.017938 -0.076933 0.067421
2 O 0.632675 2.757597 -2.410557 0.008085 0.059811 -0.044617
3 C -0.560479 -0.257593 0.896577 0.024228 0.026545 -0.047344
4 F 0.017324 -2.700252 1.477630 -0.001002 -0.017935 0.011343
5 F 0.019818 1.130203 2.986633 -0.001942 0.004024 0.024759
6 F -3.122607 -0.167623 0.655184 -0.023053 -0.004669 0.009161
7 F 2.362115 -0.979997 -2.608921 0.011623 0.009157 -0.020724
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.18 | 134.00 |
----------------------------------------
| WALL | 0.35 | 271.47 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -550.98154874 0.0D+00 0.07217 0.01896 0.00000 0.00000 1177.6
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 1.22580 0.07217
2 Stretch 1 3 1.51456 -0.00341
3 Stretch 1 7 1.34519 0.01070
4 Stretch 3 4 1.36340 0.01934
5 Stretch 3 5 1.36268 0.02183
6 Stretch 3 6 1.36266 0.02192
7 Bend 1 3 4 112.40022 0.00380
8 Bend 1 3 5 112.66992 0.00842
9 Bend 1 3 6 112.68480 0.00843
10 Bend 2 1 3 126.54019 0.00647
11 Bend 2 1 7 116.05112 -0.01878
12 Bend 3 1 7 117.40866 0.01231
13 Bend 4 3 5 106.10290 -0.00740
14 Bend 4 3 6 106.10538 -0.00741
15 Bend 5 3 6 106.34837 -0.00808
16 Torsion 2 1 3 4 179.62866 0.00001
17 Torsion 2 1 3 5 -60.55110 -0.00085
18 Torsion 2 1 3 6 59.79455 0.00087
19 Torsion 4 3 1 7 -0.43330 -0.00000
20 Torsion 5 3 1 7 119.38694 -0.00087
21 Torsion 6 3 1 7 -120.26741 0.00086
Restricting large step in mode 5 eval= 5.8D-02 step= 3.0D-01 new= 3.0D-01
Restricting large step in mode 8 eval= 6.1D-02 step=-3.3D-01 new=-3.0D-01
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 585.9
Time prior to 1st pass: 585.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254322
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -550.9748825796 -8.89D+02 2.27D-03 1.23D-01 628.7
d= 0,ls=0.0,diis 2 -550.9895996325 -1.47D-02 5.03D-04 1.59D-02 671.6
d= 0,ls=0.0,diis 3 -550.9883783003 1.22D-03 3.49D-04 2.95D-02 714.1
d= 0,ls=0.0,diis 4 -550.9907397776 -2.36D-03 7.84D-05 1.57D-03 756.6
d= 0,ls=0.0,diis 5 -550.9908779527 -1.38D-04 1.31D-05 2.77D-05 798.7
d= 0,ls=0.0,diis 6 -550.9908792616 -1.31D-06 6.07D-06 9.25D-06 841.2
d= 0,ls=0.0,diis 7 -550.9908799574 -6.96D-07 1.20D-06 2.18D-07 884.0
Total DFT energy = -550.990879957443
One electron energy = -1434.478699101440
Coulomb energy = 606.510188850108
Exchange-Corr. energy = -61.323418749423
Nuclear repulsion energy = 338.301049043312
Numeric. integr. density = 56.000000947975
Total iterative time = 298.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.039171D+01
MO Center= 4.1D-01, 3.6D-01, -7.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565160 1 C s 2 0.453213 1 C s
Vector 8 Occ=2.000000D+00 E=-1.370005D+00
MO Center= -4.4D-01, -2.3D-01, 7.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.295770 5 F s 151 0.295830 6 F s
93 0.281136 4 F s 126 0.220253 5 F s
155 0.220296 6 F s 64 0.213329 3 C s
97 0.214085 4 F s
Vector 9 Occ=2.000000D+00 E=-1.308187D+00
MO Center= 9.7D-01, -3.5D-01, -1.1D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.533779 7 F s 184 0.375362 7 F s
176 -0.176761 7 F s
Vector 10 Occ=2.000000D+00 E=-1.282264D+00
MO Center= -7.1D-01, 2.2D-01, 8.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.415374 5 F s 151 -0.414921 6 F s
126 0.275682 5 F s 155 -0.275309 6 F s
Vector 11 Occ=2.000000D+00 E=-1.278380D+00
MO Center= -1.7D-01, -8.0D-01, 6.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.486640 4 F s 97 0.330289 4 F s
122 -0.219863 5 F s 151 -0.220329 6 F s
89 -0.160190 4 F s
Vector 12 Occ=2.000000D+00 E=-1.149660D+00
MO Center= 3.5D-01, 1.0D+00, -1.0D+00, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.474843 2 O s 39 0.285188 2 O s
6 0.197626 1 C s 31 -0.162594 2 O s
180 -0.155544 7 F s
Vector 13 Occ=2.000000D+00 E=-8.049575D-01
MO Center= -7.8D-02, -7.1D-02, 1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.387985 3 C s 6 0.229724 1 C s
Vector 14 Occ=2.000000D+00 E=-6.989145D-01
MO Center= -9.1D-02, -1.6D-01, 2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.219154 1 C s 64 -0.203688 3 C s
72 0.165387 3 C s 67 -0.154779 3 C pz
Vector 15 Occ=2.000000D+00 E=-6.557001D-01
MO Center= 2.2D-01, -4.8D-01, -2.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.207153 4 F py 66 -0.184725 3 C py
182 0.166221 7 F py
Vector 16 Occ=2.000000D+00 E=-6.502713D-01
MO Center= -5.9D-01, 7.7D-02, 7.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.233684 6 F px 125 0.185540 5 F pz
65 -0.182494 3 C px 156 0.165341 6 F px
148 0.161720 6 F px 124 0.158637 5 F py
Vector 17 Occ=2.000000D+00 E=-6.361440D-01
MO Center= 1.9D-01, -3.8D-01, -4.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.192375 7 F py 95 0.178017 4 F py
Vector 18 Occ=2.000000D+00 E=-5.556119D-01
MO Center= 6.9D-01, 2.8D-02, -9.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.241946 7 F px 185 0.205449 7 F px
183 0.179716 7 F pz 177 0.168119 7 F px
7 0.156047 1 C px 187 0.152644 7 F pz
Vector 19 Occ=2.000000D+00 E=-5.477835D-01
MO Center= 4.0D-01, 8.7D-01, -1.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.264379 2 O s 37 0.252381 2 O py
39 0.250722 2 O s 33 0.184322 2 O py
183 0.173659 7 F pz 41 0.164869 2 O py
8 -0.160999 1 C py
Vector 20 Occ=2.000000D+00 E=-5.182240D-01
MO Center= -4.1D-01, 2.7D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.224852 5 F px 154 -0.205717 6 F pz
127 0.189969 5 F px 158 -0.173348 6 F pz
39 0.157591 2 O s 119 0.156966 5 F px
Vector 21 Occ=2.000000D+00 E=-5.172545D-01
MO Center= -3.7D-01, -4.2D-01, 7.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.212733 5 F pz 94 0.210592 4 F px
153 0.183180 6 F py 98 0.175090 4 F px
129 0.167081 5 F pz 96 0.159623 4 F pz
157 0.151429 6 F py
Vector 22 Occ=2.000000D+00 E=-5.063729D-01
MO Center= 5.7D-02, -2.3D-01, 4.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.196965 6 F py 14 0.190906 1 C s
183 0.175575 7 F pz 124 -0.173500 5 F py
72 -0.168708 3 C s 157 -0.168404 6 F py
182 -0.166062 7 F py 96 0.151431 4 F pz
Vector 23 Occ=2.000000D+00 E=-4.836305D-01
MO Center= -5.0D-01, 1.4D-02, 6.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.292736 6 F pz 123 0.262620 5 F px
158 0.254187 6 F pz 127 0.227695 5 F px
150 0.203422 6 F pz 119 0.182398 5 F px
Vector 24 Occ=2.000000D+00 E=-4.827653D-01
MO Center= -1.1D-01, -7.5D-01, 5.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.288895 4 F pz 100 0.253867 4 F pz
94 -0.241559 4 F px 98 -0.207007 4 F px
92 0.201588 4 F pz 90 -0.167920 4 F px
124 0.162404 5 F py
Vector 25 Occ=2.000000D+00 E=-4.590613D-01
MO Center= -4.7D-01, -3.4D-01, 8.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.258562 6 F py 157 0.231556 6 F py
94 -0.224129 4 F px 98 -0.200563 4 F px
123 0.197333 5 F px 149 0.180040 6 F py
124 -0.178698 5 F py 127 0.177083 5 F px
96 -0.166433 4 F pz 128 -0.160290 5 F py
Vector 26 Occ=2.000000D+00 E=-4.430339D-01
MO Center= 2.8D-01, 7.1D-02, -4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.223646 7 F pz 187 0.194527 7 F pz
182 -0.186858 7 F py 186 -0.161452 7 F py
179 0.155957 7 F pz 125 -0.154100 5 F pz
Vector 27 Occ=2.000000D+00 E=-4.350024D-01
MO Center= 4.8D-01, 6.5D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.246267 2 O px 181 -0.199467 7 F px
40 0.197555 2 O px 38 0.183862 2 O pz
185 -0.174414 7 F px 32 0.166523 2 O px
Vector 28 Occ=2.000000D+00 E=-3.661964D-01
MO Center= 2.8D-01, 8.3D-01, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.288823 2 O pz 42 0.246817 2 O pz
36 -0.235466 2 O px 34 0.199326 2 O pz
40 -0.200247 2 O px 32 -0.162412 2 O px
Vector 29 Occ=0.000000D+00 E=-7.941323D-02
MO Center= 3.0D-01, 5.1D-01, -7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.376025 1 C px 7 0.282234 1 C px
13 0.281067 1 C pz 40 -0.237168 2 O px
9 0.210912 1 C pz 36 -0.205059 2 O px
3 0.179244 1 C px 42 -0.177297 2 O pz
69 0.162077 3 C px 12 0.159859 1 C py
Vector 30 Occ=0.000000D+00 E=-2.217179D-03
MO Center= 4.1D-01, -1.3D-01, -4.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.601170 3 C s 14 1.394189 1 C s
72 1.385365 3 C s 43 -1.091516 2 O s
10 1.029036 1 C s 188 -0.742050 7 F s
101 -0.731467 4 F s 130 -0.625008 5 F s
159 -0.622845 6 F s 64 -0.371090 3 C s
Vector 31 Occ=0.000000D+00 E= 3.003421D-02
MO Center= -4.9D-01, -1.8D-01, 7.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.568355 1 C s 68 2.442038 3 C s
72 -1.896610 3 C s 75 1.506106 3 C pz
17 1.294668 1 C pz 10 -1.182318 1 C s
73 -0.939854 3 C px 130 -0.885705 5 F s
159 -0.887420 6 F s 15 -0.878703 1 C px
Vector 32 Occ=0.000000D+00 E= 3.975450D-02
MO Center= -1.1D-02, 3.5D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.779507 2 O s 72 -1.373458 3 C s
16 -1.087823 1 C py 74 -1.065064 3 C py
10 -1.031429 1 C s 101 -0.870720 4 F s
17 0.632266 1 C pz 14 0.568751 1 C s
75 0.482028 3 C pz 12 -0.448961 1 C py
Vector 33 Occ=0.000000D+00 E= 4.444717D-02
MO Center= 7.0D-02, -3.1D-03, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.844916 3 C px 130 -0.771524 5 F s
159 0.761206 6 F s 75 0.631303 3 C pz
15 0.463441 1 C px 74 0.357339 3 C py
17 0.351884 1 C pz 69 0.272368 3 C px
71 0.204846 3 C pz 16 0.196613 1 C py
Vector 34 Occ=0.000000D+00 E= 7.619352D-02
MO Center= 6.5D-01, 4.9D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.486342 3 C s 14 6.416811 1 C s
17 3.400099 1 C pz 15 -1.948947 1 C px
16 -1.384015 1 C py 74 0.526897 3 C py
46 -0.456319 2 O pz 73 -0.430444 3 C px
10 -0.354645 1 C s 44 0.344651 2 O px
Vector 35 Occ=0.000000D+00 E= 8.112464D-02
MO Center= 1.4D-01, 2.0D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.082015 3 C px 15 1.967513 1 C px
75 -1.577451 3 C pz 17 1.472213 1 C pz
74 -0.906837 3 C py 16 0.863905 1 C py
130 0.725472 5 F s 159 -0.718672 6 F s
44 -0.300514 2 O px 69 -0.300908 3 C px
Vector 36 Occ=0.000000D+00 E= 8.131081D-02
MO Center= 3.0D-02, 2.2D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.054934 1 C py 74 -2.406242 3 C py
43 -1.811624 2 O s 73 1.755230 3 C px
72 1.559545 3 C s 15 -1.394384 1 C px
101 -1.080576 4 F s 188 1.050014 7 F s
75 -0.947032 3 C pz 14 -0.767706 1 C s
Vector 37 Occ=0.000000D+00 E= 9.903833D-02
MO Center= -2.4D-01, -4.1D-01, 5.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -13.241214 3 C s 14 12.348850 1 C s
75 4.000812 3 C pz 68 -2.747674 3 C s
73 -2.418205 3 C px 17 2.295713 1 C pz
10 1.695435 1 C s 15 -1.546479 1 C px
74 -1.335637 3 C py 130 1.196294 5 F s
Vector 38 Occ=0.000000D+00 E= 1.185043D-01
MO Center= -1.9D-01, 1.7D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -25.009946 3 C s 14 24.015790 1 C s
17 5.966946 1 C pz 75 5.987805 3 C pz
68 -3.635181 3 C s 15 -3.515911 1 C px
73 -3.150494 3 C px 74 -3.118412 3 C py
16 -2.211994 1 C py 101 1.572413 4 F s
Vector 39 Occ=0.000000D+00 E= 1.516512D-01
MO Center= -3.0D-01, -2.8D-02, 4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.316416 3 C px 71 0.995297 3 C pz
160 0.959736 6 F px 130 -0.736599 5 F s
159 0.740254 6 F s 133 0.713411 5 F pz
126 -0.682343 5 F s 132 0.676831 5 F py
155 0.673783 6 F s 73 -0.562222 3 C px
Vector 40 Occ=0.000000D+00 E= 1.561564D-01
MO Center= -1.9D-01, 9.6D-02, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.636865 1 C s 72 -5.595393 3 C s
43 -2.279825 2 O s 68 2.019221 3 C s
17 1.874621 1 C pz 75 1.381273 3 C pz
45 1.197463 2 O py 71 -1.190963 3 C pz
13 -1.075050 1 C pz 15 -0.981740 1 C px
Vector 41 Occ=0.000000D+00 E= 1.709419D-01
MO Center= 3.5D-01, 1.9D-01, -5.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.524939 3 C s 14 -10.292072 1 C s
10 -4.145308 1 C s 75 -2.699115 3 C pz
17 -2.363121 1 C pz 73 1.489847 3 C px
45 -1.318316 2 O py 16 1.253763 1 C py
74 1.250537 3 C py 15 1.234234 1 C px
Vector 42 Occ=0.000000D+00 E= 1.839324D-01
MO Center= 2.5D-01, 4.3D-02, -3.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.890096 1 C s 72 -24.734604 3 C s
17 5.547839 1 C pz 75 5.501264 3 C pz
73 -3.274960 3 C px 15 -3.191373 1 C px
43 -3.174317 2 O s 68 2.667102 3 C s
16 -2.233845 1 C py 74 -1.956009 3 C py
Vector 43 Occ=0.000000D+00 E= 1.953390D-01
MO Center= 1.6D-01, 2.2D-01, -3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.730490 2 O px 46 0.550187 2 O pz
189 -0.481591 7 F px 15 -0.443455 1 C px
73 0.406396 3 C px 191 -0.339309 7 F pz
17 -0.334330 1 C pz 40 -0.314973 2 O px
75 0.298120 3 C pz 160 0.290725 6 F px
Vector 44 Occ=0.000000D+00 E= 2.082182D-01
MO Center= -3.0D-01, 6.1D-01, 8.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.765366 1 C s 43 -3.312582 2 O s
68 2.309563 3 C s 72 2.284533 3 C s
130 -1.632264 5 F s 159 -1.596110 6 F s
45 1.479402 2 O py 188 -1.412384 7 F s
70 1.301222 3 C py 6 -1.016569 1 C s
Vector 45 Occ=0.000000D+00 E= 2.208066D-01
MO Center= -2.7D-02, 2.4D-01, -9.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.488903 3 C s 130 -2.326335 5 F s
159 -2.325903 6 F s 72 2.218947 3 C s
10 -2.182365 1 C s 64 -1.895217 3 C s
16 1.653193 1 C py 45 -1.582804 2 O py
14 -1.540243 1 C s 46 1.409433 2 O pz
Vector 46 Occ=0.000000D+00 E= 2.299640D-01
MO Center= -9.7D-02, -3.1D-01, 2.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.774125 3 C s 14 3.790252 1 C s
101 -3.478284 4 F s 72 -2.621075 3 C s
64 -2.171365 3 C s 130 -1.982979 5 F s
159 -1.984650 6 F s 103 -1.917927 4 F py
17 1.648627 1 C pz 70 -1.411958 3 C py
Vector 47 Occ=0.000000D+00 E= 2.438093D-01
MO Center= -1.4D-01, 3.4D-01, -2.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.251541 6 F s 130 1.216010 5 F s
44 1.152283 2 O px 15 -1.035335 1 C px
160 -0.986668 6 F px 46 0.851969 2 O pz
69 -0.855268 3 C px 133 -0.818265 5 F pz
17 -0.750363 1 C pz 71 -0.629140 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.634281D-01
MO Center= 5.2D-01, 4.7D-01, -9.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.389678 2 O s 72 -4.226549 3 C s
10 -3.709330 1 C s 17 1.625280 1 C pz
188 1.447953 7 F s 68 1.209541 3 C s
14 1.192193 1 C s 75 1.006492 3 C pz
101 0.974048 4 F s 15 -0.888878 1 C px
Vector 49 Occ=0.000000D+00 E= 2.678837D-01
MO Center= -3.7D-01, 3.1D-01, 3.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.044224 6 F pz 133 -0.940175 5 F pz
44 -0.728376 2 O px 131 0.695131 5 F px
160 -0.562217 6 F px 46 -0.527006 2 O pz
189 -0.504599 7 F px 15 0.367017 1 C px
191 -0.341999 7 F pz 132 0.305454 5 F py
Vector 50 Occ=0.000000D+00 E= 2.874781D-01
MO Center= -6.5D-02, 1.6D-01, -2.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.252972 1 C px 161 1.165095 6 F py
132 -1.042421 5 F py 189 -0.996682 7 F px
17 0.882129 1 C pz 191 -0.705836 7 F pz
73 -0.589503 3 C px 133 0.473876 5 F pz
102 -0.435260 4 F px 75 -0.413452 3 C pz
Vector 51 Occ=0.000000D+00 E= 2.880875D-01
MO Center= 3.6D-01, 5.8D-01, -7.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.421438 2 O s 16 -2.782062 1 C py
12 -1.570707 1 C py 188 -1.535669 7 F s
72 -1.315411 3 C s 68 -1.285837 3 C s
13 1.106158 1 C pz 17 0.928145 1 C pz
191 -0.883114 7 F pz 75 0.747354 3 C pz
Vector 52 Occ=0.000000D+00 E= 2.952755D-01
MO Center= 9.0D-01, -5.2D-01, -9.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.491162 3 C s 14 -4.027291 1 C s
68 3.692700 3 C s 101 -3.365547 4 F s
10 -2.206067 1 C s 17 -2.178874 1 C pz
15 1.933528 1 C px 190 1.682693 7 F py
189 -1.484003 7 F px 45 1.397577 2 O py
Vector 53 Occ=0.000000D+00 E= 3.072678D-01
MO Center= -1.1D-01, 3.8D-01, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.832407 7 F s 10 -2.961428 1 C s
159 -2.218513 6 F s 68 2.075313 3 C s
130 -2.051037 5 F s 74 1.975011 3 C py
190 1.796433 7 F py 43 -1.757228 2 O s
72 1.458377 3 C s 45 1.234252 2 O py
Vector 54 Occ=0.000000D+00 E= 3.118449D-01
MO Center= -1.0D-01, -2.1D-01, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.066845 5 F s 159 -1.823848 6 F s
131 1.270009 5 F px 73 -1.138022 3 C px
161 1.013577 6 F py 162 0.939685 6 F pz
75 -0.878911 3 C pz 189 0.809719 7 F px
69 -0.805529 3 C px 71 -0.620008 3 C pz
Vector 55 Occ=0.000000D+00 E= 3.183774D-01
MO Center= -8.9D-02, -3.9D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.713350 3 C s 14 3.049934 1 C s
17 2.432161 1 C pz 72 -2.247430 3 C s
75 -1.661969 3 C pz 15 -1.569481 1 C px
101 -1.502569 4 F s 43 -1.463459 2 O s
73 1.345720 3 C px 104 1.311378 4 F pz
Vector 56 Occ=0.000000D+00 E= 3.323058D-01
MO Center= 1.3D-01, -9.1D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.529848 3 C s 68 3.473298 3 C s
74 2.770973 3 C py 16 -2.573583 1 C py
15 1.769653 1 C px 103 -1.652663 4 F py
43 1.643724 2 O s 73 -1.636015 3 C px
104 1.241043 4 F pz 101 1.151816 4 F s
Vector 57 Occ=0.000000D+00 E= 3.326059D-01
MO Center= -2.9D-01, -5.5D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.614425 3 C px 75 2.073011 3 C pz
159 2.076351 6 F s 130 -1.968336 5 F s
15 -1.924892 1 C px 17 -1.570413 1 C pz
102 -1.481488 4 F px 74 1.385910 3 C py
16 -1.079933 1 C py 69 1.068307 3 C px
Vector 58 Occ=0.000000D+00 E= 3.454584D-01
MO Center= -1.2D-01, 2.6D-02, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.949927 3 C s 68 2.797081 3 C s
10 -2.242447 1 C s 14 1.818904 1 C s
188 1.736658 7 F s 46 1.393443 2 O pz
74 -1.235373 3 C py 133 1.216835 5 F pz
190 1.221857 7 F py 16 1.015650 1 C py
Vector 59 Occ=0.000000D+00 E= 3.688375D-01
MO Center= -1.8D-01, 1.6D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.586649 3 C s 14 -5.347514 1 C s
188 -5.004818 7 F s 43 2.530113 2 O s
68 -2.201692 3 C s 74 2.059743 3 C py
75 -1.692806 3 C pz 12 -1.566716 1 C py
189 1.567094 7 F px 132 -1.543770 5 F py
Vector 60 Occ=0.000000D+00 E= 3.858156D-01
MO Center= 8.9D-02, 8.8D-03, -1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.324962 3 C s 14 16.259155 1 C s
10 10.653395 1 C s 68 -8.198820 3 C s
43 -5.703952 2 O s 130 4.941387 5 F s
159 4.787495 6 F s 75 4.094291 3 C pz
17 3.645074 1 C pz 6 -2.475006 1 C s
Vector 61 Occ=0.000000D+00 E= 3.934165D-01
MO Center= -6.8D-01, 2.5D-01, 7.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.629576 6 F s 130 5.447138 5 F s
160 -3.039181 6 F px 133 -2.230477 5 F pz
131 -1.730591 5 F px 132 -1.635267 5 F py
69 -1.615948 3 C px 155 1.274224 6 F s
126 -1.245255 5 F s 162 -1.250082 6 F pz
Vector 62 Occ=0.000000D+00 E= 4.352296D-01
MO Center= 4.4D-01, -2.4D-01, -4.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.502064 3 C s 14 21.242657 1 C s
10 -7.057053 1 C s 101 6.147248 4 F s
17 5.146670 1 C pz 75 5.058463 3 C pz
188 -4.020087 7 F s 16 -3.080208 1 C py
73 -2.990722 3 C px 43 2.706872 2 O s
Vector 63 Occ=0.000000D+00 E= 4.924914D-01
MO Center= 1.4D-01, -2.0D-01, -9.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.463295 1 C s 14 8.558709 1 C s
72 -7.124922 3 C s 101 6.495499 4 F s
68 -5.325096 3 C s 43 -5.076061 2 O s
188 -3.899378 7 F s 103 3.175779 4 F py
39 -2.203044 2 O s 6 -2.067943 1 C s
Vector 64 Occ=0.000000D+00 E= 5.200988D-01
MO Center= 2.6D-01, 4.9D-03, -3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.320812 1 C s 72 9.872486 3 C s
14 -9.535499 1 C s 188 -4.946167 7 F s
6 -4.833133 1 C s 68 -4.201031 3 C s
12 -3.827931 1 C py 13 2.753633 1 C pz
27 -2.724918 1 C dyy 75 -2.395901 3 C pz
center of mass
--------------
x = -0.00180782 y = -0.02272676 z = 0.01530830
moments of inertia (a.u.)
------------------
729.786951930040 10.331451260221 166.057319970835
10.331451260221 712.047189192461 68.936304118931
166.057319970835 68.936304118931 596.653964583591
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.023335 -0.082211 -0.082211 0.187756
1 0 1 0 -0.260077 -0.141974 -0.141974 0.023872
1 0 0 1 0.115182 0.190251 0.190251 -0.265320
2 2 0 0 -26.997325 -82.262433 -82.262433 137.527540
2 1 1 0 0.394061 2.238300 2.238300 -4.082540
2 1 0 1 0.752304 40.210083 40.210083 -79.667862
2 0 2 0 -29.150736 -88.985932 -88.985932 148.821127
2 0 1 1 1.104354 18.358120 18.358120 -35.611885
2 0 0 2 -27.900088 -115.554818 -115.554818 203.209547
Line search:
step= 1.00 grad=-2.8D-02 hess= 1.9D-02 energy= -550.990880 mode=downhill
new step= 0.75 predicted energy= -550.992025
--------
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 0.41581049 0.35987289 -0.76165677
2 O 8.0000 0.28822846 1.43883768 -1.20169310
3 C 6.0000 -0.29734843 -0.14448152 0.48002750
4 F 9.0000 0.03489293 -1.41769140 0.74100265
5 F 9.0000 0.04249499 0.61746009 1.52602569
6 F 9.0000 -1.61985832 -0.06910264 0.29260866
7 F 9.0000 1.21557114 -0.55225009 -1.31536713
Atomic Mass
-----------
C 12.000000
O 15.994910
F 18.998400
Effective nuclear repulsion energy (a.u.) 335.9089913561
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1407970864 0.0166167833 -0.1982163775
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 889.3
Time prior to 1st pass: 889.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254322
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -550.9913106379 -8.87D+02 5.69D-04 8.38D-03 934.3
d= 0,ls=0.0,diis 2 -550.9922545695 -9.44D-04 1.37D-04 1.15D-03 979.2
d= 0,ls=0.0,diis 3 -550.9921478872 1.07D-04 9.52D-05 2.34D-03 1024.8
d= 0,ls=0.0,diis 4 -550.9923383311 -1.90D-04 1.95D-05 9.84D-05 1067.3
d= 0,ls=0.0,diis 5 -550.9923469954 -8.66D-06 3.56D-06 2.25D-06 1109.7
d= 0,ls=0.0,diis 6 -550.9923470956 -1.00D-07 1.77D-06 7.41D-07 1152.0
Total DFT energy = -550.992347095570
One electron energy = -1429.717804323906
Coulomb energy = 604.103047450218
Exchange-Corr. energy = -61.286581578019
Nuclear repulsion energy = 335.908991356136
Numeric. integr. density = 56.000001954401
Total iterative time = 262.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.039843D+01
MO Center= 4.2D-01, 3.6D-01, -7.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565198 1 C s 2 0.453272 1 C s
Vector 8 Occ=2.000000D+00 E=-1.367186D+00
MO Center= -4.5D-01, -2.4D-01, 7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.295680 5 F s 151 0.295671 6 F s
93 0.283547 4 F s 126 0.220097 5 F s
155 0.220100 6 F s 97 0.215850 4 F s
64 0.213789 3 C s
Vector 9 Occ=2.000000D+00 E=-1.308390D+00
MO Center= 1.0D+00, -3.5D-01, -1.1D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.537263 7 F s 184 0.377927 7 F s
176 -0.177857 7 F s
Vector 10 Occ=2.000000D+00 E=-1.279567D+00
MO Center= -7.2D-01, 2.2D-01, 8.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.416177 5 F s 151 -0.415357 6 F s
126 0.277611 5 F s 155 -0.277000 6 F s
Vector 11 Occ=2.000000D+00 E=-1.276162D+00
MO Center= -2.0D-01, -8.0D-01, 7.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.486618 4 F s 97 0.331183 4 F s
151 -0.225004 6 F s 122 -0.223693 5 F s
89 -0.160150 4 F s 155 -0.153423 6 F s
126 -0.152488 5 F s
Vector 12 Occ=2.000000D+00 E=-1.140646D+00
MO Center= 3.6D-01, 1.0D+00, -1.1D+00, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.477902 2 O s 39 0.287671 2 O s
6 0.198174 1 C s 31 -0.163004 2 O s
180 -0.154023 7 F s
Vector 13 Occ=2.000000D+00 E=-8.087503D-01
MO Center= -7.0D-02, -6.6D-02, 1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.389814 3 C s 6 0.235044 1 C s
Vector 14 Occ=2.000000D+00 E=-6.995461D-01
MO Center= -9.1D-02, -1.6D-01, 2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.221817 1 C s 64 -0.208535 3 C s
72 0.166206 3 C s 67 -0.153605 3 C pz
Vector 15 Occ=2.000000D+00 E=-6.545537D-01
MO Center= 2.5D-01, -4.7D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.202789 4 F py 66 -0.181188 3 C py
182 0.170477 7 F py
Vector 16 Occ=2.000000D+00 E=-6.486130D-01
MO Center= -5.9D-01, 7.0D-02, 7.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.233486 6 F px 125 0.187853 5 F pz
65 -0.183093 3 C px 156 0.165949 6 F px
148 0.161479 6 F px 124 0.155190 5 F py
Vector 17 Occ=2.000000D+00 E=-6.355723D-01
MO Center= 1.4D-01, -3.8D-01, 1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.183127 7 F py 95 0.182156 4 F py
Vector 18 Occ=2.000000D+00 E=-5.542286D-01
MO Center= 7.3D-01, -6.4D-03, -9.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.248799 7 F px 185 0.211339 7 F px
183 0.184765 7 F pz 177 0.172922 7 F px
187 0.156980 7 F pz 7 0.154234 1 C px
Vector 19 Occ=2.000000D+00 E=-5.474399D-01
MO Center= 4.2D-01, 8.4D-01, -1.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.260826 2 O s 37 0.247813 2 O py
39 0.247158 2 O s 33 0.180219 2 O py
183 0.179519 7 F pz 8 -0.162659 1 C py
41 0.163222 2 O py 187 0.151270 7 F pz
Vector 20 Occ=2.000000D+00 E=-5.176144D-01
MO Center= -4.1D-01, 2.8D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.227160 5 F px 154 -0.210096 6 F pz
127 0.191996 5 F px 158 -0.177155 6 F pz
119 0.158613 5 F px 39 0.151561 2 O s
Vector 21 Occ=2.000000D+00 E=-5.168297D-01
MO Center= -3.9D-01, -4.2D-01, 7.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.210915 4 F px 125 0.210465 5 F pz
153 0.184219 6 F py 98 0.175624 4 F px
129 0.166720 5 F pz 96 0.160520 4 F pz
157 0.152275 6 F py
Vector 22 Occ=2.000000D+00 E=-5.072527D-01
MO Center= 5.9D-02, -2.8D-01, 6.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.202942 1 C s 153 -0.192760 6 F py
72 -0.181725 3 C s 96 0.170562 4 F pz
183 0.169737 7 F pz 124 -0.168307 5 F py
182 -0.167683 7 F py 157 -0.164705 6 F py
Vector 23 Occ=2.000000D+00 E=-4.822954D-01
MO Center= -5.3D-01, 2.1D-02, 6.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.292664 6 F pz 123 0.262896 5 F px
158 0.254667 6 F pz 127 0.228347 5 F px
150 0.203529 6 F pz 119 0.182695 5 F px
Vector 24 Occ=2.000000D+00 E=-4.811382D-01
MO Center= -1.4D-01, -7.4D-01, 6.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.279897 4 F pz 100 0.246557 4 F pz
94 -0.242514 4 F px 98 -0.208474 4 F px
92 0.195442 4 F pz 124 0.170231 5 F py
90 -0.168632 4 F px
Vector 25 Occ=2.000000D+00 E=-4.586177D-01
MO Center= -4.8D-01, -3.4D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.258675 6 F py 157 0.231541 6 F py
94 -0.223499 4 F px 98 -0.200062 4 F px
123 0.198000 5 F px 149 0.180219 6 F py
124 -0.178798 5 F py 127 0.177614 5 F px
96 -0.165869 4 F pz 128 -0.160345 5 F py
Vector 26 Occ=2.000000D+00 E=-4.457181D-01
MO Center= 2.7D-01, 6.0D-02, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.221600 7 F pz 187 0.192299 7 F pz
182 -0.186692 7 F py 186 -0.161668 7 F py
179 0.154497 7 F pz 125 -0.153579 5 F pz
Vector 27 Occ=2.000000D+00 E=-4.324065D-01
MO Center= 4.9D-01, 6.8D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248208 2 O px 40 0.200542 2 O px
181 -0.195539 7 F px 38 0.185513 2 O pz
185 -0.171263 7 F px 32 0.167888 2 O px
Vector 28 Occ=2.000000D+00 E=-3.678751D-01
MO Center= 3.1D-01, 9.1D-01, -9.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.291854 2 O pz 42 0.251256 2 O pz
36 -0.245010 2 O px 40 -0.208689 2 O px
34 0.201150 2 O pz 32 -0.169010 2 O px
Vector 29 Occ=0.000000D+00 E=-8.948183D-02
MO Center= 3.0D-01, 5.1D-01, -7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.363281 1 C px 7 0.280205 1 C px
13 0.271541 1 C pz 40 -0.233435 2 O px
9 0.209367 1 C pz 36 -0.204931 2 O px
3 0.178430 1 C px 42 -0.174489 2 O pz
69 0.159143 3 C px 12 0.154403 1 C py
Vector 30 Occ=0.000000D+00 E=-2.789397D-03
MO Center= 4.7D-01, -1.6D-01, -5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.506259 3 C s 72 1.380774 3 C s
14 1.357957 1 C s 43 -1.059491 2 O s
10 1.010568 1 C s 188 -0.749198 7 F s
101 -0.727445 4 F s 130 -0.591093 5 F s
159 -0.588888 6 F s 64 -0.365404 3 C s
Vector 31 Occ=0.000000D+00 E= 2.872021D-02
MO Center= -6.1D-01, -6.7D-02, 8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.441710 3 C s 14 2.261997 1 C s
75 1.361901 3 C pz 72 -1.354874 3 C s
17 1.093012 1 C pz 10 -1.017345 1 C s
130 -0.951260 5 F s 159 -0.953886 6 F s
73 -0.893808 3 C px 15 -0.802042 1 C px
Vector 32 Occ=0.000000D+00 E= 3.735437D-02
MO Center= 5.7D-02, 2.6D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.867455 3 C s 43 1.712738 2 O s
14 1.137853 1 C s 10 -1.124530 1 C s
16 -1.082810 1 C py 74 -1.077132 3 C py
17 0.905593 1 C pz 101 -0.902173 4 F s
75 0.754496 3 C pz 68 0.690306 3 C s
Vector 33 Occ=0.000000D+00 E= 4.421502D-02
MO Center= 6.9D-02, -9.3D-03, -8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.843858 3 C px 130 -0.759881 5 F s
159 0.750007 6 F s 75 0.630604 3 C pz
15 0.455426 1 C px 74 0.356767 3 C py
17 0.345897 1 C pz 69 0.265372 3 C px
71 0.199473 3 C pz 16 0.193147 1 C py
Vector 34 Occ=0.000000D+00 E= 7.455722D-02
MO Center= 6.5D-01, 4.8D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.509087 3 C s 14 7.379957 1 C s
17 3.510919 1 C pz 15 -2.131589 1 C px
16 -1.147310 1 C py 75 0.671289 3 C pz
73 -0.661090 3 C px 46 -0.483466 2 O pz
43 -0.382363 2 O s 74 0.374347 3 C py
Vector 35 Occ=0.000000D+00 E= 8.101458D-02
MO Center= 1.4D-01, 2.6D-02, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.083289 3 C px 15 1.977784 1 C px
75 -1.576207 3 C pz 17 1.476543 1 C pz
74 -0.905362 3 C py 16 0.865899 1 C py
130 0.723170 5 F s 159 -0.716150 6 F s
69 -0.304102 3 C px 44 -0.302198 2 O px
Vector 36 Occ=0.000000D+00 E= 8.119825D-02
MO Center= 3.2D-02, 2.4D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.146590 1 C py 74 -2.438974 3 C py
43 -1.826273 2 O s 72 1.804769 3 C s
73 1.752968 3 C px 15 -1.300765 1 C px
188 1.063198 7 F s 101 -1.057457 4 F s
14 -1.027123 1 C s 75 -0.928949 3 C pz
Vector 37 Occ=0.000000D+00 E= 9.194915D-02
MO Center= -2.1D-01, -3.7D-01, 4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.002309 3 C s 14 7.388040 1 C s
75 3.015828 3 C pz 68 -2.038469 3 C s
73 -1.904343 3 C px 10 1.715738 1 C s
43 -0.955605 2 O s 130 0.897185 5 F s
159 0.895769 6 F s 74 -0.811918 3 C py
Vector 38 Occ=0.000000D+00 E= 1.147644D-01
MO Center= -2.1D-01, 1.1D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -26.012990 3 C s 14 24.920573 1 C s
75 6.353549 3 C pz 17 6.156381 1 C pz
68 -3.857266 3 C s 15 -3.665576 1 C px
73 -3.380204 3 C px 74 -3.218258 3 C py
16 -2.193308 1 C py 101 1.514667 4 F s
Vector 39 Occ=0.000000D+00 E= 1.460559D-01
MO Center= -2.9D-01, -8.2D-02, 4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.239746 3 C px 71 0.927117 3 C pz
160 0.866342 6 F px 73 -0.650826 3 C px
133 0.651049 5 F pz 126 -0.647531 5 F s
155 0.642928 6 F s 130 -0.608372 5 F s
159 0.607049 6 F s 132 0.599710 5 F py
Vector 40 Occ=0.000000D+00 E= 1.570657D-01
MO Center= -2.1D-01, 1.1D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.990165 1 C s 72 -4.011552 3 C s
43 -2.082244 2 O s 68 1.808289 3 C s
17 1.512815 1 C pz 71 -1.210483 3 C pz
45 1.157620 2 O py 13 -1.066292 1 C pz
75 0.990430 3 C pz 16 -0.851097 1 C py
Vector 41 Occ=0.000000D+00 E= 1.699923D-01
MO Center= 3.7D-01, 2.3D-01, -6.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.619770 3 C s 14 -9.356197 1 C s
10 -3.922427 1 C s 75 -2.509052 3 C pz
17 -2.173498 1 C pz 73 1.396727 3 C px
45 -1.292996 2 O py 16 1.146833 1 C py
15 1.137238 1 C px 74 1.133433 3 C py
Vector 42 Occ=0.000000D+00 E= 1.780850D-01
MO Center= 2.8D-01, 5.6D-03, -3.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.236551 1 C s 72 -26.382744 3 C s
17 5.904694 1 C pz 75 5.855816 3 C pz
73 -3.477342 3 C px 15 -3.399487 1 C px
43 -2.869126 2 O s 16 -2.375899 1 C py
74 -2.102247 3 C py 68 1.881565 3 C s
Vector 43 Occ=0.000000D+00 E= 1.902204D-01
MO Center= 1.4D-01, 2.7D-01, -3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.751026 2 O px 46 0.564137 2 O pz
189 -0.472565 7 F px 15 -0.410863 1 C px
160 0.394108 6 F px 73 0.337306 3 C px
191 -0.338295 7 F pz 17 -0.331856 1 C pz
132 0.309064 5 F py 40 -0.306382 2 O px
Vector 44 Occ=0.000000D+00 E= 2.058476D-01
MO Center= -3.4D-01, 6.5D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.330484 1 C s 43 -3.435030 2 O s
68 2.880298 3 C s 130 -1.668766 5 F s
159 -1.636416 6 F s 45 1.477413 2 O py
188 -1.423840 7 F s 70 1.276903 3 C py
14 0.993535 1 C s 6 -0.966732 1 C s
Vector 45 Occ=0.000000D+00 E= 2.203863D-01
MO Center= 8.6D-02, 3.5D-01, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.035656 3 C s 72 2.491095 3 C s
10 -2.045222 1 C s 130 -1.985022 5 F s
159 -1.983486 6 F s 14 -1.813225 1 C s
16 1.741872 1 C py 64 -1.561770 3 C s
45 -1.481358 2 O py 46 1.485256 2 O pz
Vector 46 Occ=0.000000D+00 E= 2.288134D-01
MO Center= -2.1D-01, -4.6D-01, 5.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.891348 3 C s 14 4.687572 1 C s
101 -3.521869 4 F s 72 -3.264875 3 C s
64 -2.384353 3 C s 130 -2.264049 5 F s
159 -2.264347 6 F s 103 -1.976799 4 F py
17 1.678817 1 C pz 70 -1.389606 3 C py
Vector 47 Occ=0.000000D+00 E= 2.430109D-01
MO Center= -1.6D-01, 3.4D-01, 1.2D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.212531 6 F s 130 1.173663 5 F s
44 1.125486 2 O px 15 -1.019756 1 C px
160 -1.022506 6 F px 69 -0.859397 3 C px
133 -0.852867 5 F pz 46 0.832759 2 O pz
17 -0.740041 1 C pz 71 -0.631909 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.620711D-01
MO Center= 5.6D-01, 4.1D-01, -9.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.314528 2 O s 10 -3.739757 1 C s
72 -3.179192 3 C s 68 1.766329 3 C s
188 1.589093 7 F s 17 1.430283 1 C pz
45 -0.911112 2 O py 15 -0.840246 1 C px
75 0.823603 3 C pz 184 -0.687826 7 F s
Vector 49 Occ=0.000000D+00 E= 2.664018D-01
MO Center= -3.4D-01, 3.1D-01, 2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -1.002387 6 F pz 133 0.934145 5 F pz
44 0.762176 2 O px 131 -0.657933 5 F px
160 0.572557 6 F px 46 0.550638 2 O pz
189 0.524463 7 F px 15 -0.425418 1 C px
191 0.356340 7 F pz 45 0.309387 2 O py
Vector 50 Occ=0.000000D+00 E= 2.855957D-01
MO Center= 3.5D-01, 6.4D-01, -8.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.630305 2 O s 16 -2.685484 1 C py
72 -2.157864 3 C s 68 -1.665781 3 C s
12 -1.597301 1 C py 188 -1.587635 7 F s
17 1.187005 1 C pz 13 1.119596 1 C pz
10 1.056816 1 C s 191 -0.978638 7 F pz
Vector 51 Occ=0.000000D+00 E= 2.872602D-01
MO Center= -7.1D-02, 1.7D-01, 1.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.240128 1 C px 161 1.158987 6 F py
132 -1.050504 5 F py 189 -0.997326 7 F px
17 0.851689 1 C pz 191 -0.669993 7 F pz
73 -0.554718 3 C px 133 0.522222 5 F pz
16 0.476550 1 C py 102 -0.460167 4 F px
Vector 52 Occ=0.000000D+00 E= 2.941728D-01
MO Center= 8.9D-01, -5.7D-01, -9.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.847258 3 C s 14 -4.413442 1 C s
68 3.492455 3 C s 101 -3.430086 4 F s
10 -2.130209 1 C s 17 -2.106139 1 C pz
15 1.977287 1 C px 190 1.709856 7 F py
45 1.403304 2 O py 189 -1.378156 7 F px
Vector 53 Occ=0.000000D+00 E= 3.071481D-01
MO Center= -1.1D-01, 4.1D-01, -7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.732213 7 F s 10 -2.915228 1 C s
159 -2.204307 6 F s 130 -2.042647 5 F s
74 1.918178 3 C py 190 1.802212 7 F py
68 1.665466 3 C s 43 -1.488635 2 O s
16 -1.259804 1 C py 45 1.207677 2 O py
Vector 54 Occ=0.000000D+00 E= 3.118473D-01
MO Center= -1.0D-01, -2.0D-01, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.056111 5 F s 159 -1.821279 6 F s
131 1.281527 5 F px 73 -1.134198 3 C px
161 0.998256 6 F py 162 0.964239 6 F pz
75 -0.882072 3 C pz 189 0.802081 7 F px
69 -0.767646 3 C px 71 -0.597804 3 C pz
Vector 55 Occ=0.000000D+00 E= 3.171428D-01
MO Center= -5.2D-02, -4.2D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.382579 3 C s 14 3.180768 1 C s
17 2.595886 1 C pz 72 -2.538671 3 C s
75 -1.651705 3 C pz 15 -1.621542 1 C px
104 1.364637 4 F pz 43 -1.289624 2 O s
73 1.243490 3 C px 101 -1.223654 4 F s
Vector 56 Occ=0.000000D+00 E= 3.318074D-01
MO Center= 6.5D-02, -9.2D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.522748 3 C s 72 -3.097902 3 C s
74 2.909986 3 C py 16 -2.516407 1 C py
15 1.722234 1 C px 103 -1.681896 4 F py
43 1.550308 2 O s 73 -1.449216 3 C px
101 1.227989 4 F s 104 1.088097 4 F pz
Vector 57 Occ=0.000000D+00 E= 3.326487D-01
MO Center= -2.3D-01, -5.2D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.747790 3 C px 75 2.087845 3 C pz
15 -2.063700 1 C px 159 2.035533 6 F s
130 -1.987300 5 F s 17 -1.567043 1 C pz
102 -1.463623 4 F px 74 1.225860 3 C py
104 -1.051305 4 F pz 69 1.032405 3 C px
Vector 58 Occ=0.000000D+00 E= 3.429467D-01
MO Center= -1.6D-01, 1.0D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.217561 3 C s 10 -2.903009 1 C s
72 -2.656205 3 C s 188 1.886775 7 F s
14 1.543620 1 C s 46 1.391048 2 O pz
74 -1.290355 3 C py 133 1.284195 5 F pz
190 1.253226 7 F py 16 1.033937 1 C py
Vector 59 Occ=0.000000D+00 E= 3.667871D-01
MO Center= -1.9D-01, 7.9D-02, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.549614 3 C s 188 -4.831444 7 F s
14 -4.413103 1 C s 68 -2.723692 3 C s
10 2.274256 1 C s 43 2.002253 2 O s
74 1.934248 3 C py 132 -1.604675 5 F py
189 1.576768 7 F px 12 -1.429881 1 C py
Vector 60 Occ=0.000000D+00 E= 3.831325D-01
MO Center= 9.4D-02, 7.1D-02, -1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.741437 3 C s 14 16.556770 1 C s
10 10.693422 1 C s 68 -7.716989 3 C s
43 -5.836158 2 O s 130 4.788170 5 F s
159 4.645396 6 F s 75 4.191313 3 C pz
17 3.649545 1 C pz 6 -2.488893 1 C s
Vector 61 Occ=0.000000D+00 E= 3.921739D-01
MO Center= -6.9D-01, 2.3D-01, 7.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.535088 6 F s 130 5.368917 5 F s
160 -3.003596 6 F px 133 -2.195744 5 F pz
131 -1.729765 5 F px 132 -1.633308 5 F py
69 -1.601493 3 C px 155 1.260216 6 F s
162 -1.262371 6 F pz 126 -1.233611 5 F s
Vector 62 Occ=0.000000D+00 E= 4.283194D-01
MO Center= 4.5D-01, -1.5D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.086073 3 C s 14 20.681147 1 C s
10 -6.488084 1 C s 101 5.514217 4 F s
17 5.066249 1 C pz 75 4.979609 3 C pz
188 -3.934573 7 F s 16 -3.230547 1 C py
73 -3.037363 3 C px 43 3.017648 2 O s
Vector 63 Occ=0.000000D+00 E= 4.855026D-01
MO Center= 1.6D-01, -2.7D-01, -6.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.762372 1 C s 72 -9.573316 3 C s
10 8.314552 1 C s 101 6.772293 4 F s
68 -4.558288 3 C s 43 -4.382096 2 O s
188 -3.353629 7 F s 103 3.248844 4 F py
17 2.274243 1 C pz 75 2.032368 3 C pz
Vector 64 Occ=0.000000D+00 E= 5.142365D-01
MO Center= 2.7D-01, -2.3D-02, -3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.145646 1 C s 72 9.335731 3 C s
14 -8.675157 1 C s 188 -5.369577 7 F s
6 -5.237223 1 C s 68 -3.553148 3 C s
12 -3.067417 1 C py 27 -2.917009 1 C dyy
29 -2.575994 1 C dzz 24 -2.527459 1 C dxx
center of mass
--------------
x = -0.00291356 y = -0.02295669 z = 0.01692144
moments of inertia (a.u.)
------------------
743.495111583252 7.591931715746 173.947947996534
7.591931715746 730.038059365222 72.866944036738
173.947947996534 72.866944036738 602.287635049603
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.030123 -0.055337 -0.055337 0.140797
1 0 1 0 -0.270898 -0.143757 -0.143757 0.016617
1 0 0 1 0.112252 0.155234 0.155234 -0.198216
2 2 0 0 -27.070626 -83.481195 -83.481195 139.891764
2 1 1 0 0.352156 1.550951 1.550951 -2.749747
2 1 0 1 0.799208 42.122782 42.122782 -83.446357
2 0 2 0 -29.236697 -89.203744 -89.203744 149.170792
2 0 1 1 1.177494 19.357570 19.357570 -37.537645
2 0 0 2 -28.060324 -118.767092 -118.767092 209.473860
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.785768 0.680061 -1.439323 -0.006774 -0.005370 0.012013
2 O 0.544673 2.719009 -2.270871 0.002293 -0.008776 0.001944
3 C -0.561907 -0.273030 0.907120 0.001963 0.011748 -0.009114
4 F 0.065938 -2.679048 1.400292 0.003712 -0.004267 -0.002620
5 F 0.080304 1.166830 2.883770 0.001750 0.001728 0.000925
6 F -3.061088 -0.130585 0.552950 -0.001944 0.000209 -0.001810
7 F 2.297096 -1.043601 -2.485683 -0.001001 0.004727 -0.001339
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.18 | 131.75 |
----------------------------------------
| WALL | 0.36 | 265.90 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -550.99234710 -1.1D-02 0.01602 0.00446 0.06693 0.13750 2640.4
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 1.17221 -0.00906
2 Stretch 1 3 1.51814 -0.01602
3 Stretch 1 7 1.33348 -0.00328
4 Stretch 3 4 1.34148 0.00446
5 Stretch 3 5 1.33797 0.00215
6 Stretch 3 6 1.33785 0.00219
7 Bend 1 3 4 110.98263 -0.00401
8 Bend 1 3 5 109.32390 -0.00037
9 Bend 1 3 6 109.33403 -0.00038
10 Bend 2 1 3 124.17313 -0.00012
11 Bend 2 1 7 122.61594 -0.00247
12 Bend 3 1 7 113.21091 0.00259
13 Bend 4 3 5 108.99579 0.00180
14 Bend 4 3 6 108.99942 0.00181
15 Bend 5 3 6 109.17900 0.00123
16 Torsion 2 1 3 4 179.61891 0.00001
17 Torsion 2 1 3 5 -60.12184 -0.00052
18 Torsion 2 1 3 6 59.34858 0.00053
19 Torsion 4 3 1 7 -0.43009 -0.00000
20 Torsion 5 3 1 7 119.82916 -0.00052
21 Torsion 6 3 1 7 -120.70042 0.00053
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 1311.4
Time prior to 1st pass: 1311.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254322
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -550.9922818144 -8.86D+02 6.09D-04 5.21D-03 1353.2
d= 0,ls=0.0,diis 2 -550.9929694391 -6.88D-04 8.63D-05 4.15D-04 1394.7
d= 0,ls=0.0,diis 3 -550.9929396174 2.98D-05 5.41D-05 8.11D-04 1435.9
d= 0,ls=0.0,diis 4 -550.9930019857 -6.24D-05 1.48D-05 4.50D-05 1478.0
d= 0,ls=0.0,diis 5 -550.9930055485 -3.56D-06 4.46D-06 4.39D-06 1520.1
d= 0,ls=0.0,diis 6 -550.9930058453 -2.97D-07 1.52D-06 5.36D-07 1562.2
Total DFT energy = -550.993005845323
One electron energy = -1428.494211459241
Coulomb energy = 603.493290232297
Exchange-Corr. energy = -61.280719761430
Nuclear repulsion energy = 335.288635143051
Numeric. integr. density = 56.000000437082
Total iterative time = 250.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.040175D+01
MO Center= 4.2D-01, 3.7D-01, -7.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565222 1 C s 2 0.453320 1 C s
Vector 8 Occ=2.000000D+00 E=-1.369778D+00
MO Center= -4.5D-01, -2.6D-01, 7.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.292468 6 F s 93 0.290896 4 F s
122 0.292329 5 F s 97 0.219743 4 F s
126 0.217831 5 F s 155 0.217926 6 F s
64 0.213283 3 C s
Vector 9 Occ=2.000000D+00 E=-1.307871D+00
MO Center= 1.0D+00, -3.6D-01, -1.2D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.541563 7 F s 184 0.380629 7 F s
176 -0.179201 7 F s
Vector 10 Occ=2.000000D+00 E=-1.278461D+00
MO Center= -7.2D-01, 2.1D-01, 8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.415375 5 F s 151 -0.415968 6 F s
126 0.276100 5 F s 155 -0.276443 6 F s
Vector 11 Occ=2.000000D+00 E=-1.276897D+00
MO Center= -2.2D-01, -7.7D-01, 7.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.482168 4 F s 97 0.326935 4 F s
122 -0.231096 5 F s 151 -0.229611 6 F s
89 -0.158608 4 F s 126 -0.158507 5 F s
155 -0.157577 6 F s
Vector 12 Occ=2.000000D+00 E=-1.139997D+00
MO Center= 3.5D-01, 1.1D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.480262 2 O s 39 0.289724 2 O s
6 0.198307 1 C s 31 -0.163612 2 O s
Vector 13 Occ=2.000000D+00 E=-8.028853D-01
MO Center= -7.2D-02, -7.5D-02, 1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.391291 3 C s 6 0.234714 1 C s
Vector 14 Occ=2.000000D+00 E=-6.999078D-01
MO Center= -6.0D-02, -1.9D-01, 1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.227790 1 C s 64 -0.202474 3 C s
72 0.166188 3 C s 67 -0.152232 3 C pz
Vector 15 Occ=2.000000D+00 E=-6.541231D-01
MO Center= 2.2D-01, -4.8D-01, -3.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.207551 4 F py 66 -0.184336 3 C py
182 0.168531 7 F py
Vector 16 Occ=2.000000D+00 E=-6.476874D-01
MO Center= -6.0D-01, 5.4D-02, 7.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.232836 6 F px 125 0.186674 5 F pz
65 -0.183056 3 C px 156 0.164282 6 F px
148 0.161080 6 F px 124 0.156298 5 F py
Vector 17 Occ=2.000000D+00 E=-6.358678D-01
MO Center= 1.4D-01, -3.7D-01, 1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.187464 7 F py 95 0.172501 4 F py
Vector 18 Occ=2.000000D+00 E=-5.538818D-01
MO Center= 7.5D-01, -2.0D-02, -9.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.251615 7 F px 185 0.213899 7 F px
183 0.186846 7 F pz 177 0.174920 7 F px
187 0.158870 7 F pz 7 0.153584 1 C px
Vector 19 Occ=2.000000D+00 E=-5.482409D-01
MO Center= 4.3D-01, 9.0D-01, -1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262759 2 O s 37 0.253351 2 O py
39 0.252649 2 O s 33 0.183741 2 O py
183 0.178108 7 F pz 41 0.166839 2 O py
8 -0.165050 1 C py 6 -0.151931 1 C s
Vector 20 Occ=2.000000D+00 E=-5.175213D-01
MO Center= -3.8D-01, 2.6D-01, 3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.226336 5 F px 154 -0.211729 6 F pz
127 0.191159 5 F px 158 -0.178598 6 F pz
119 0.157960 5 F px
Vector 21 Occ=2.000000D+00 E=-5.167890D-01
MO Center= -3.8D-01, -4.4D-01, 7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.213346 4 F px 125 0.210944 5 F pz
153 0.178715 6 F py 98 0.177663 4 F px
129 0.167258 5 F pz 96 0.162734 4 F pz
Vector 22 Occ=2.000000D+00 E=-5.087192D-01
MO Center= 6.4D-02, -3.5D-01, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.202849 1 C s 96 0.192565 4 F pz
153 -0.188491 6 F py 72 -0.182335 3 C s
183 0.168808 7 F pz 182 -0.161251 7 F py
124 -0.160147 5 F py 157 -0.160770 6 F py
100 0.154763 4 F pz
Vector 23 Occ=2.000000D+00 E=-4.804445D-01
MO Center= -2.0D-01, -6.9D-01, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.256761 4 F pz 94 0.246545 4 F px
100 -0.227226 4 F pz 98 0.212557 4 F px
92 -0.179312 4 F pz 90 0.171343 4 F px
124 -0.169690 5 F py 153 -0.158313 6 F py
Vector 24 Occ=2.000000D+00 E=-4.800607D-01
MO Center= -5.0D-01, 1.9D-02, 7.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.287623 6 F pz 123 0.258276 5 F px
158 0.250845 6 F pz 127 0.224406 5 F px
150 0.199985 6 F pz 119 0.179368 5 F px
124 0.156505 5 F py
Vector 25 Occ=2.000000D+00 E=-4.564323D-01
MO Center= -5.0D-01, -3.2D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.261981 6 F py 157 0.234569 6 F py
94 -0.218687 4 F px 123 0.202440 5 F px
98 -0.195923 4 F px 127 0.181599 5 F px
149 0.182459 6 F py 124 -0.179063 5 F py
96 -0.162343 4 F pz 128 -0.160698 5 F py
Vector 26 Occ=2.000000D+00 E=-4.448639D-01
MO Center= 2.6D-01, 8.2D-02, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220744 7 F pz 187 0.191900 7 F pz
182 -0.180887 7 F py 186 -0.156284 7 F py
125 -0.153272 5 F pz 179 0.153964 7 F pz
154 -0.151053 6 F pz
Vector 27 Occ=2.000000D+00 E=-4.333998D-01
MO Center= 4.8D-01, 7.0D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.249109 2 O px 40 0.201426 2 O px
181 -0.192252 7 F px 38 0.186185 2 O pz
32 0.168549 2 O px 185 -0.168339 7 F px
42 0.150588 2 O pz
Vector 28 Occ=2.000000D+00 E=-3.687863D-01
MO Center= 2.9D-01, 9.0D-01, -9.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.291838 2 O pz 42 0.250359 2 O pz
36 -0.240435 2 O px 40 -0.204600 2 O px
34 0.201316 2 O pz 32 -0.165933 2 O px
Vector 29 Occ=0.000000D+00 E=-8.981991D-02
MO Center= 3.2D-01, 5.3D-01, -7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.366478 1 C px 7 0.282594 1 C px
13 0.273997 1 C pz 40 -0.233860 2 O px
9 0.211211 1 C pz 36 -0.205558 2 O px
3 0.180209 1 C px 42 -0.174847 2 O pz
12 0.155793 1 C py 38 -0.153671 2 O pz
Vector 30 Occ=0.000000D+00 E=-2.942269D-03
MO Center= 5.3D-01, -1.2D-01, -6.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.396697 3 C s 14 1.372378 1 C s
72 1.344148 3 C s 10 1.074390 1 C s
43 -1.068664 2 O s 188 -0.771511 7 F s
101 -0.694935 4 F s 130 -0.568658 5 F s
159 -0.566639 6 F s 64 -0.363207 3 C s
Vector 31 Occ=0.000000D+00 E= 2.925477D-02
MO Center= -6.4D-01, -1.7D-01, 9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.569548 3 C s 14 2.225721 1 C s
75 1.394731 3 C pz 72 -1.236299 3 C s
17 1.112518 1 C pz 10 -1.072791 1 C s
130 -0.967694 5 F s 159 -0.969527 6 F s
73 -0.873459 3 C px 15 -0.790926 1 C px
Vector 32 Occ=0.000000D+00 E= 3.750786D-02
MO Center= 3.7D-02, 3.0D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.691674 2 O s 72 -1.467748 3 C s
16 -1.082721 1 C py 74 -1.034572 3 C py
10 -1.024767 1 C s 101 -0.862629 4 F s
14 0.722970 1 C s 17 0.718034 1 C pz
75 0.569675 3 C pz 68 0.511853 3 C s
Vector 33 Occ=0.000000D+00 E= 4.419992D-02
MO Center= 8.4D-02, -7.0D-03, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.828474 3 C px 130 -0.750641 5 F s
159 0.740002 6 F s 75 0.618429 3 C pz
15 0.465506 1 C px 17 0.352317 1 C pz
74 0.350513 3 C py 69 0.258954 3 C px
16 0.197549 1 C py 71 0.194417 3 C pz
Vector 34 Occ=0.000000D+00 E= 7.488777D-02
MO Center= 7.3D-01, 5.2D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.340784 3 C s 14 7.171491 1 C s
17 3.548206 1 C pz 15 -2.091522 1 C px
16 -1.306579 1 C py 73 -0.616360 3 C px
75 0.613961 3 C pz 46 -0.472226 2 O pz
74 0.367505 3 C py 44 0.348916 2 O px
Vector 35 Occ=0.000000D+00 E= 8.096014D-02
MO Center= 1.5D-01, 2.9D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.037562 3 C px 15 1.931682 1 C px
75 -1.567732 3 C pz 17 1.454203 1 C pz
74 -0.922193 3 C py 16 0.888460 1 C py
130 0.708843 5 F s 159 -0.694763 6 F s
44 -0.294764 2 O px 69 -0.286636 3 C px
Vector 36 Occ=0.000000D+00 E= 8.107330D-02
MO Center= 2.9D-02, 2.4D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.061947 1 C py 74 -2.377108 3 C py
43 -1.827887 2 O s 73 1.759800 3 C px
72 1.599254 3 C s 15 -1.358018 1 C px
101 -1.050108 4 F s 188 1.040429 7 F s
75 -0.917268 3 C pz 14 -0.832915 1 C s
Vector 37 Occ=0.000000D+00 E= 9.465344D-02
MO Center= -2.1D-01, -4.1D-01, 5.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.309887 3 C s 14 8.611847 1 C s
75 3.254240 3 C pz 68 -2.150333 3 C s
73 -2.022827 3 C px 10 1.678696 1 C s
17 1.226556 1 C pz 130 0.965310 5 F s
159 0.963861 6 F s 43 -0.955715 2 O s
Vector 38 Occ=0.000000D+00 E= 1.132371D-01
MO Center= -2.7D-01, 1.5D-01, 2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.241845 3 C s 14 22.043780 1 C s
75 5.817163 3 C pz 17 5.516801 1 C pz
68 -3.655956 3 C s 15 -3.264834 1 C px
74 -3.143934 3 C py 73 -3.012153 3 C px
16 -2.015406 1 C py 101 1.367101 4 F s
Vector 39 Occ=0.000000D+00 E= 1.471608D-01
MO Center= -2.9D-01, -9.6D-02, 4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.244573 3 C px 71 0.930076 3 C pz
160 0.871511 6 F px 126 -0.653596 5 F s
133 0.653089 5 F pz 155 0.649339 6 F s
73 -0.641652 3 C px 130 -0.619158 5 F s
159 0.617720 6 F s 132 0.605097 5 F py
Vector 40 Occ=0.000000D+00 E= 1.620078D-01
MO Center= 2.0D-01, 3.0D-01, -4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.484059 1 C s 72 -16.892084 3 C s
17 4.307929 1 C pz 75 3.901485 3 C pz
43 -2.973401 2 O s 15 -2.346448 1 C px
73 -2.290893 3 C px 16 -2.051472 1 C py
74 -1.475949 3 C py 45 1.424151 2 O py
Vector 41 Occ=0.000000D+00 E= 1.682608D-01
MO Center= 5.1D-01, 2.4D-01, -8.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.527672 1 C s 72 -6.373151 3 C s
10 -4.058186 1 C s 17 1.592492 1 C pz
75 1.284410 3 C pz 15 -1.007434 1 C px
39 1.003741 2 O s 45 -0.989986 2 O py
73 -0.812851 3 C px 190 0.685573 7 F py
Vector 42 Occ=0.000000D+00 E= 1.810541D-01
MO Center= -2.0D-01, -2.6D-01, 4.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.051846 3 C s 14 21.096853 1 C s
75 4.941859 3 C pz 17 4.605760 1 C pz
73 -2.823288 3 C px 15 -2.636362 1 C px
74 -2.041418 3 C py 16 -1.892426 1 C py
68 1.554976 3 C s 43 -1.333586 2 O s
Vector 43 Occ=0.000000D+00 E= 1.893587D-01
MO Center= 1.5D-01, 2.8D-01, -3.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.751873 2 O px 46 0.563746 2 O pz
189 -0.480657 7 F px 15 -0.399798 1 C px
160 0.395782 6 F px 191 -0.347645 7 F pz
73 0.328030 3 C px 17 -0.323704 1 C pz
40 -0.305334 2 O px 132 0.299455 5 F py
Vector 44 Occ=0.000000D+00 E= 2.054713D-01
MO Center= -3.6D-01, 7.4D-01, 8.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.250772 1 C s 43 -3.721318 2 O s
68 2.732393 3 C s 14 2.530160 1 C s
130 -1.579800 5 F s 45 1.552523 2 O py
159 -1.548710 6 F s 188 -1.372188 7 F s
70 1.160202 3 C py 46 -1.040029 2 O pz
Vector 45 Occ=0.000000D+00 E= 2.201848D-01
MO Center= 1.2D-01, 4.0D-01, -3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.803477 3 C s 72 4.127313 3 C s
14 -3.519186 1 C s 16 1.926912 1 C py
130 -1.804863 5 F s 159 -1.800845 6 F s
10 -1.672781 1 C s 17 -1.534933 1 C pz
46 1.478597 2 O pz 45 -1.316977 2 O py
Vector 46 Occ=0.000000D+00 E= 2.276144D-01
MO Center= -3.2D-01, -5.4D-01, 7.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.688943 3 C s 14 5.099923 1 C s
101 -3.621075 4 F s 72 -3.047468 3 C s
64 -2.559391 3 C s 130 -2.517661 5 F s
159 -2.513801 6 F s 103 -1.992119 4 F py
17 1.496892 1 C pz 87 -1.405696 3 C dzz
Vector 47 Occ=0.000000D+00 E= 2.428887D-01
MO Center= -1.7D-01, 3.4D-01, 1.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.184046 6 F s 44 -1.125811 2 O px
130 -1.129614 5 F s 15 1.029566 1 C px
160 1.027936 6 F px 133 0.862957 5 F pz
46 -0.827238 2 O pz 69 0.818571 3 C px
17 0.737038 1 C pz 71 0.596612 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.538083D-01
MO Center= 5.5D-01, 3.7D-01, -9.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.596358 2 O s 10 3.457586 1 C s
68 -3.342140 3 C s 72 2.557440 3 C s
188 -1.692388 7 F s 17 -1.405604 1 C pz
39 0.897991 2 O s 45 0.832709 2 O py
15 0.822400 1 C px 75 -0.770663 3 C pz
Vector 49 Occ=0.000000D+00 E= 2.662548D-01
MO Center= -3.3D-01, 3.0D-01, 2.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.994670 6 F pz 133 0.952644 5 F pz
44 0.757562 2 O px 131 -0.647600 5 F px
160 0.593180 6 F px 46 0.543066 2 O pz
189 0.528897 7 F px 15 -0.422521 1 C px
191 0.357456 7 F pz 45 0.298480 2 O py
Vector 50 Occ=0.000000D+00 E= 2.839889D-01
MO Center= 4.0D-01, 7.6D-01, -9.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.078832 2 O s 72 -2.854688 3 C s
16 -2.490938 1 C py 12 -1.777464 1 C py
17 1.505578 1 C pz 68 -1.498748 3 C s
188 -1.284348 7 F s 13 1.151619 1 C pz
191 -1.086052 7 F pz 75 0.985071 3 C pz
Vector 51 Occ=0.000000D+00 E= 2.876606D-01
MO Center= -5.0D-02, 1.8D-01, -2.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.281682 1 C px 161 1.157210 6 F py
132 -1.042880 5 F py 189 -1.030705 7 F px
17 0.860243 1 C pz 191 -0.683883 7 F pz
73 -0.580971 3 C px 133 0.524031 5 F pz
16 0.440786 1 C py 75 -0.438968 3 C pz
Vector 52 Occ=0.000000D+00 E= 2.920219D-01
MO Center= 9.2D-01, -5.8D-01, -9.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.976919 3 C s 14 -3.575879 1 C s
101 -3.493933 4 F s 68 3.213698 3 C s
15 1.889416 1 C px 190 1.790948 7 F py
16 -1.729735 1 C py 17 -1.712812 1 C pz
45 1.634289 2 O py 10 -1.478634 1 C s
Vector 53 Occ=0.000000D+00 E= 3.065613D-01
MO Center= 1.8D-02, 3.4D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.956766 7 F s 10 -3.187695 1 C s
159 -2.047512 6 F s 68 1.956451 3 C s
130 -1.925300 5 F s 74 1.874587 3 C py
190 1.793862 7 F py 43 -1.597648 2 O s
45 1.145404 2 O py 16 -1.085586 1 C py
Vector 54 Occ=0.000000D+00 E= 3.125770D-01
MO Center= -1.3D-01, -2.2D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.032776 5 F s 159 -1.855442 6 F s
131 1.300871 5 F px 73 -1.145413 3 C px
161 1.025231 6 F py 162 0.960848 6 F pz
75 -0.891152 3 C pz 69 -0.793426 3 C px
189 0.778414 7 F px 71 -0.613178 3 C pz
Vector 55 Occ=0.000000D+00 E= 3.156307D-01
MO Center= -1.1D-01, -4.6D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.195655 3 C s 14 2.593693 1 C s
17 2.446360 1 C pz 72 -2.004882 3 C s
75 -1.812261 3 C pz 15 -1.535108 1 C px
104 1.413433 4 F pz 43 -1.360539 2 O s
73 1.282106 3 C px 46 -1.174600 2 O pz
Vector 56 Occ=0.000000D+00 E= 3.322677D-01
MO Center= 2.5D-01, -8.6D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.126078 3 C s 72 -2.777911 3 C s
74 2.751842 3 C py 16 -2.352258 1 C py
15 2.008949 1 C px 73 -1.850870 3 C px
103 -1.531472 4 F py 43 1.518536 2 O s
101 1.281461 4 F s 104 1.214398 4 F pz
Vector 57 Occ=0.000000D+00 E= 3.324913D-01
MO Center= -3.5D-01, -6.0D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.454585 3 C px 75 2.044730 3 C pz
159 2.004404 6 F s 130 -1.818712 5 F s
15 -1.738759 1 C px 17 -1.624022 1 C pz
74 1.611135 3 C py 102 -1.487435 4 F px
16 -1.250301 1 C py 69 0.990184 3 C px
Vector 58 Occ=0.000000D+00 E= 3.418996D-01
MO Center= -3.0D-01, 1.6D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.743487 3 C s 72 -3.339878 3 C s
10 -2.985909 1 C s 14 1.872761 1 C s
188 1.688941 7 F s 46 1.420667 2 O pz
133 1.417614 5 F pz 74 -1.199620 3 C py
190 1.184651 7 F py 64 -1.107294 3 C s
Vector 59 Occ=0.000000D+00 E= 3.666438D-01
MO Center= -2.0D-01, 6.2D-02, 2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.858174 3 C s 188 -4.759720 7 F s
14 -3.775256 1 C s 68 -2.946238 3 C s
10 2.189256 1 C s 43 2.000650 2 O s
74 1.887432 3 C py 132 -1.616172 5 F py
189 1.564919 7 F px 12 -1.465901 1 C py
Vector 60 Occ=0.000000D+00 E= 3.821786D-01
MO Center= 7.7D-02, 7.8D-02, -1.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.314115 3 C s 14 15.178776 1 C s
10 10.629007 1 C s 68 -7.583415 3 C s
43 -5.791784 2 O s 130 4.786665 5 F s
159 4.675851 6 F s 75 3.923700 3 C pz
17 3.343505 1 C pz 6 -2.457702 1 C s
Vector 61 Occ=0.000000D+00 E= 3.934692D-01
MO Center= -7.0D-01, 2.3D-01, 8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.645517 6 F s 130 5.507722 5 F s
160 -3.030222 6 F px 133 -2.210891 5 F pz
131 -1.759142 5 F px 132 -1.669834 5 F py
69 -1.630027 3 C px 162 -1.298250 6 F pz
155 1.255739 6 F s 126 -1.234226 5 F s
Vector 62 Occ=0.000000D+00 E= 4.286797D-01
MO Center= 4.4D-01, -1.6D-01, -5.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.993739 3 C s 14 20.575672 1 C s
10 -6.238668 1 C s 101 5.604193 4 F s
17 5.095551 1 C pz 75 5.014907 3 C pz
188 -3.818965 7 F s 16 -3.292370 1 C py
73 -3.018542 3 C px 43 2.686311 2 O s
Vector 63 Occ=0.000000D+00 E= 4.832859D-01
MO Center= 1.7D-01, -2.2D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.864615 1 C s 72 -9.698991 3 C s
10 7.182472 1 C s 101 6.738080 4 F s
43 -4.507906 2 O s 68 -4.349008 3 C s
103 3.215143 4 F py 188 -2.841599 7 F s
17 2.284887 1 C pz 75 2.126460 3 C pz
Vector 64 Occ=0.000000D+00 E= 5.135396D-01
MO Center= 2.5D-01, -5.2D-02, -3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.932525 1 C s 72 8.399229 3 C s
14 -7.643043 1 C s 188 -5.402474 7 F s
6 -5.252643 1 C s 68 -3.858851 3 C s
27 -2.924588 1 C dyy 12 -2.894545 1 C py
24 -2.555832 1 C dxx 29 -2.568031 1 C dzz
center of mass
--------------
x = -0.00410118 y = -0.02435698 z = 0.01931434
moments of inertia (a.u.)
------------------
751.654306087020 5.426764751610 176.639054526304
5.426764751610 733.486033385741 79.066006099200
176.639054526304 79.066006099200 604.494268717223
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.054019 -0.013172 -0.013172 0.080362
1 0 1 0 -0.272626 -0.115319 -0.115319 -0.041988
1 0 0 1 0.080887 0.082259 0.082259 -0.083630
2 2 0 0 -27.091556 -83.196280 -83.196280 139.301003
2 1 1 0 0.349974 1.028805 1.028805 -1.707636
2 1 0 1 0.787193 42.760463 42.760463 -84.733733
2 0 2 0 -29.227485 -90.071397 -90.071397 150.915310
2 0 1 1 1.158190 20.857237 20.857237 -40.556284
2 0 0 2 -28.064581 -119.914090 -119.914090 211.763600
Line search:
step= 1.00 grad=-1.6D-03 hess= 9.0D-04 energy= -550.993006 mode=downhill
new step= 0.87 predicted energy= -550.993022
--------
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 0.42221242 0.37089099 -0.77639137
2 O 8.0000 0.28602021 1.45642059 -1.20870207
3 C 6.0000 -0.29377927 -0.15238731 0.47957818
4 F 9.0000 0.01986797 -1.41828683 0.76152346
5 F 9.0000 0.03922561 0.60735682 1.52378421
6 F 9.0000 -1.61253964 -0.07482203 0.29828058
7 F 9.0000 1.21878394 -0.55652723 -1.31712550
Atomic Mass
-----------
C 12.000000
O 15.994910
F 18.998400
Effective nuclear repulsion energy (a.u.) 335.3673931772
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0884421495 -0.0342543469 -0.0988910155
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 1568.2
Time prior to 1st pass: 1568.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254322
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -550.9930084859 -8.86D+02 8.04D-05 9.18D-05 1610.5
d= 0,ls=0.0,diis 2 -550.9930206242 -1.21D-05 1.17D-05 7.65D-06 1652.6
d= 0,ls=0.0,diis 3 -550.9930200354 5.89D-07 7.36D-06 1.52D-05 1694.6
Total DFT energy = -550.993020035414
One electron energy = -1428.651898928820
Coulomb energy = 603.573939257060
Exchange-Corr. energy = -61.282453540866
Nuclear repulsion energy = 335.367393177212
Numeric. integr. density = 56.000000660364
Total iterative time = 126.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.040124D+01
MO Center= 4.2D-01, 3.7D-01, -7.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565219 1 C s 2 0.453314 1 C s
Vector 8 Occ=2.000000D+00 E=-1.369456D+00
MO Center= -4.5D-01, -2.6D-01, 7.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.292804 5 F s 151 0.292924 6 F s
93 0.289917 4 F s 97 0.219237 4 F s
126 0.218150 5 F s 155 0.218233 6 F s
64 0.213364 3 C s
Vector 9 Occ=2.000000D+00 E=-1.307928D+00
MO Center= 1.0D+00, -3.6D-01, -1.2D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.541028 7 F s 184 0.380297 7 F s
176 -0.179034 7 F s
Vector 10 Occ=2.000000D+00 E=-1.278647D+00
MO Center= -7.2D-01, 2.1D-01, 8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.415586 5 F s 151 -0.415786 6 F s
126 0.276370 5 F s 155 -0.276444 6 F s
Vector 11 Occ=2.000000D+00 E=-1.276838D+00
MO Center= -2.2D-01, -7.8D-01, 7.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.482773 4 F s 97 0.327508 4 F s
122 -0.229929 5 F s 151 -0.229177 6 F s
89 -0.158817 4 F s 126 -0.157587 5 F s
155 -0.157144 6 F s
Vector 12 Occ=2.000000D+00 E=-1.139989D+00
MO Center= 3.5D-01, 1.0D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.479929 2 O s 39 0.289438 2 O s
6 0.198335 1 C s 31 -0.163528 2 O s
Vector 13 Occ=2.000000D+00 E=-8.036670D-01
MO Center= -7.2D-02, -7.3D-02, 1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.391149 3 C s 6 0.234697 1 C s
Vector 14 Occ=2.000000D+00 E=-6.998753D-01
MO Center= -6.4D-02, -1.9D-01, 1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.226971 1 C s 64 -0.203243 3 C s
72 0.166299 3 C s 67 -0.152474 3 C pz
Vector 15 Occ=2.000000D+00 E=-6.541926D-01
MO Center= 2.2D-01, -4.8D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.207091 4 F py 66 -0.184053 3 C py
182 0.168643 7 F py
Vector 16 Occ=2.000000D+00 E=-6.478371D-01
MO Center= -5.9D-01, 5.6D-02, 7.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.232941 6 F px 125 0.186846 5 F pz
65 -0.183068 3 C px 156 0.164516 6 F px
148 0.161146 6 F px 124 0.156163 5 F py
Vector 17 Occ=2.000000D+00 E=-6.358466D-01
MO Center= 1.4D-01, -3.7D-01, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.187091 7 F py 95 0.173667 4 F py
Vector 18 Occ=2.000000D+00 E=-5.539082D-01
MO Center= 7.5D-01, -1.8D-02, -9.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.251287 7 F px 185 0.213599 7 F px
183 0.186611 7 F pz 177 0.174686 7 F px
187 0.158655 7 F pz 7 0.153652 1 C px
Vector 19 Occ=2.000000D+00 E=-5.480621D-01
MO Center= 4.3D-01, 8.9D-01, -1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.262424 2 O s 37 0.252447 2 O py
39 0.251765 2 O s 33 0.183152 2 O py
183 0.178486 7 F pz 41 0.166280 2 O py
8 -0.164643 1 C py 6 -0.151248 1 C s
187 0.150271 7 F pz
Vector 20 Occ=2.000000D+00 E=-5.175391D-01
MO Center= -3.8D-01, 2.7D-01, 3.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.226564 5 F px 154 -0.211347 6 F pz
127 0.191362 5 F px 158 -0.178254 6 F pz
119 0.158130 5 F px
Vector 21 Occ=2.000000D+00 E=-5.168219D-01
MO Center= -3.8D-01, -4.4D-01, 7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.213028 4 F px 125 0.210817 5 F pz
153 0.179367 6 F py 98 0.177393 4 F px
129 0.167132 5 F pz 96 0.162512 4 F pz
Vector 22 Occ=2.000000D+00 E=-5.085280D-01
MO Center= 6.6D-02, -3.4D-01, 9.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.203012 1 C s 96 0.189669 4 F pz
153 -0.188651 6 F py 72 -0.182386 3 C s
183 0.169249 7 F pz 182 -0.162520 7 F py
124 -0.160980 5 F py 157 -0.160949 6 F py
100 0.152403 4 F pz
Vector 23 Occ=2.000000D+00 E=-4.805794D-01
MO Center= -2.1D-01, -7.0D-01, 6.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.253146 4 F px 96 -0.252341 4 F pz
100 -0.223076 4 F pz 98 0.218450 4 F px
90 0.175970 4 F px 92 -0.176220 4 F pz
124 -0.159199 5 F py 153 -0.156739 6 F py
Vector 24 Occ=2.000000D+00 E=-4.803928D-01
MO Center= -4.9D-01, 2.0D-02, 7.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.283649 6 F pz 123 0.256071 5 F px
158 0.247462 6 F pz 127 0.222137 5 F px
150 0.197242 6 F pz 119 0.177808 5 F px
124 0.165377 5 F py
Vector 25 Occ=2.000000D+00 E=-4.567620D-01
MO Center= -5.0D-01, -3.2D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.261564 6 F py 157 0.234181 6 F py
94 -0.219322 4 F px 123 0.201859 5 F px
98 -0.196465 4 F px 149 0.182177 6 F py
127 0.181073 5 F px 124 -0.179044 5 F py
96 -0.162807 4 F pz 128 -0.160664 5 F py
Vector 26 Occ=2.000000D+00 E=-4.449718D-01
MO Center= 2.6D-01, 7.9D-02, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220922 7 F pz 187 0.192010 7 F pz
182 -0.181665 7 F py 186 -0.157018 7 F py
125 -0.153323 5 F pz 179 0.154080 7 F pz
154 -0.150855 6 F pz
Vector 27 Occ=2.000000D+00 E=-4.332111D-01
MO Center= 4.8D-01, 7.0D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.249003 2 O px 40 0.201330 2 O px
181 -0.192660 7 F px 38 0.186107 2 O pz
32 0.168469 2 O px 185 -0.168707 7 F px
42 0.150516 2 O pz
Vector 28 Occ=2.000000D+00 E=-3.686114D-01
MO Center= 3.0D-01, 9.0D-01, -9.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.291915 2 O pz 42 0.250557 2 O pz
36 -0.241117 2 O px 40 -0.205213 2 O px
34 0.201342 2 O pz 32 -0.166391 2 O px
Vector 29 Occ=0.000000D+00 E=-8.972694D-02
MO Center= 3.2D-01, 5.3D-01, -7.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.366045 1 C px 7 0.282237 1 C px
13 0.273663 1 C pz 40 -0.233817 2 O px
9 0.210936 1 C pz 36 -0.205478 2 O px
3 0.179946 1 C px 42 -0.174810 2 O pz
12 0.155608 1 C py 38 -0.153606 2 O pz
Vector 30 Occ=0.000000D+00 E=-2.905761D-03
MO Center= 5.2D-01, -1.2D-01, -6.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.412273 3 C s 14 1.370121 1 C s
72 1.350264 3 C s 10 1.065524 1 C s
43 -1.067630 2 O s 188 -0.768590 7 F s
101 -0.699804 4 F s 130 -0.571972 5 F s
159 -0.569920 6 F s 64 -0.363764 3 C s
Vector 31 Occ=0.000000D+00 E= 2.919603D-02
MO Center= -6.3D-01, -1.6D-01, 9.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.553127 3 C s 14 2.232667 1 C s
75 1.391594 3 C pz 72 -1.254676 3 C s
17 1.111083 1 C pz 10 -1.066007 1 C s
130 -0.965952 5 F s 159 -0.967881 6 F s
73 -0.877191 3 C px 15 -0.793480 1 C px
Vector 32 Occ=0.000000D+00 E= 3.749084D-02
MO Center= 4.0D-02, 2.9D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.694853 2 O s 72 -1.518669 3 C s
16 -1.082743 1 C py 10 -1.039339 1 C s
74 -1.041715 3 C py 101 -0.869746 4 F s
14 0.777375 1 C s 17 0.743407 1 C pz
75 0.595039 3 C pz 68 0.538336 3 C s
Vector 33 Occ=0.000000D+00 E= 4.420283D-02
MO Center= 8.2D-02, -7.4D-03, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.830689 3 C px 130 -0.751884 5 F s
159 0.741358 6 F s 75 0.620212 3 C pz
15 0.463974 1 C px 17 0.351368 1 C pz
74 0.351413 3 C py 69 0.259779 3 C px
16 0.196877 1 C py 71 0.195067 3 C pz
Vector 34 Occ=0.000000D+00 E= 7.486991D-02
MO Center= 7.2D-01, 5.2D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.355418 3 C s 14 7.193201 1 C s
17 3.543828 1 C pz 15 -2.097530 1 C px
16 -1.284916 1 C py 73 -0.619274 3 C px
75 0.617394 3 C pz 46 -0.474061 2 O pz
74 0.368727 3 C py 44 0.349013 2 O px
Vector 35 Occ=0.000000D+00 E= 8.096877D-02
MO Center= 1.5D-01, 2.9D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.044588 3 C px 15 1.938808 1 C px
75 -1.568297 3 C pz 17 1.457090 1 C pz
74 -0.918509 3 C py 16 0.883755 1 C py
130 0.710558 5 F s 159 -0.697797 6 F s
44 -0.295927 2 O px 69 -0.289110 3 C px
Vector 36 Occ=0.000000D+00 E= 8.108969D-02
MO Center= 2.9D-02, 2.4D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.074982 1 C py 74 -2.386071 3 C py
43 -1.828134 2 O s 73 1.757758 3 C px
72 1.630042 3 C s 15 -1.348402 1 C px
101 -1.051531 4 F s 188 1.043984 7 F s
75 -0.919747 3 C pz 14 -0.861727 1 C s
Vector 37 Occ=0.000000D+00 E= 9.427731D-02
MO Center= -2.1D-01, -4.0D-01, 5.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.123380 3 C s 14 8.438548 1 C s
75 3.217414 3 C pz 68 -2.133222 3 C s
73 -2.005345 3 C px 10 1.685446 1 C s
17 1.161144 1 C pz 43 -0.957858 2 O s
130 0.954601 5 F s 159 0.953195 6 F s
Vector 38 Occ=0.000000D+00 E= 1.135010D-01
MO Center= -2.7D-01, 1.4D-01, 2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.670506 3 C s 14 22.481166 1 C s
75 5.902999 3 C pz 17 5.615294 1 C pz
68 -3.696343 3 C s 15 -3.325813 1 C px
74 -3.160158 3 C py 73 -3.069250 3 C px
16 -2.044625 1 C py 101 1.393404 4 F s
Vector 39 Occ=0.000000D+00 E= 1.469877D-01
MO Center= -2.9D-01, -9.4D-02, 4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.243767 3 C px 71 0.929514 3 C pz
160 0.870655 6 F px 126 -0.652675 5 F s
133 0.652733 5 F pz 155 0.648386 6 F s
73 -0.643010 3 C px 130 -0.617569 5 F s
159 0.616096 6 F s 132 0.604224 5 F py
Vector 40 Occ=0.000000D+00 E= 1.617666D-01
MO Center= 1.6D-01, 3.0D-01, -3.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.933093 1 C s 72 -15.303320 3 C s
17 3.960810 1 C pz 75 3.546571 3 C pz
43 -2.886013 2 O s 15 -2.147334 1 C px
73 -2.091087 3 C px 16 -1.909596 1 C py
45 1.441260 2 O py 68 1.376391 3 C s
Vector 41 Occ=0.000000D+00 E= 1.688035D-01
MO Center= 5.0D-01, 2.1D-01, -7.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.143269 1 C s 72 -5.858090 3 C s
10 -4.033912 1 C s 17 1.504907 1 C pz
75 1.172055 3 C pz 39 0.994108 2 O s
15 -0.954254 1 C px 45 -0.945965 2 O py
73 -0.753611 3 C px 43 -0.698306 2 O s
Vector 42 Occ=0.000000D+00 E= 1.799094D-01
MO Center= -1.5D-01, -2.3D-01, 3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.317843 3 C s 14 22.518357 1 C s
75 5.222199 3 C pz 17 4.920703 1 C pz
73 -2.998007 3 C px 15 -2.813002 1 C px
74 -2.122733 3 C py 16 -2.029922 1 C py
43 -1.568609 2 O s 68 1.523889 3 C s
Vector 43 Occ=0.000000D+00 E= 1.894726D-01
MO Center= 1.5D-01, 2.8D-01, -3.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.751614 2 O px 46 0.563713 2 O pz
189 -0.479638 7 F px 15 -0.401266 1 C px
160 0.395832 6 F px 191 -0.346485 7 F pz
73 0.328480 3 C px 17 -0.323855 1 C pz
40 -0.305473 2 O px 132 0.301021 5 F py
Vector 44 Occ=0.000000D+00 E= 2.055204D-01
MO Center= -3.6D-01, 7.3D-01, 9.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.258729 1 C s 43 -3.684988 2 O s
68 2.750981 3 C s 14 2.311488 1 C s
130 -1.593837 5 F s 159 -1.562526 6 F s
45 1.542910 2 O py 188 -1.378755 7 F s
70 1.178863 3 C py 46 -1.024940 2 O pz
Vector 45 Occ=0.000000D+00 E= 2.202293D-01
MO Center= 1.1D-01, 3.9D-01, -3.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.063589 3 C s 72 3.864683 3 C s
14 -3.226146 1 C s 16 1.899087 1 C py
130 -1.849755 5 F s 159 -1.846020 6 F s
10 -1.728737 1 C s 46 1.479946 2 O pz
17 -1.465925 1 C pz 64 -1.353188 3 C s
Vector 46 Occ=0.000000D+00 E= 2.277748D-01
MO Center= -3.0D-01, -5.4D-01, 7.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.566583 3 C s 14 5.141534 1 C s
101 -3.614562 4 F s 72 -3.179742 3 C s
64 -2.530764 3 C s 130 -2.475295 5 F s
159 -2.472004 6 F s 103 -1.999135 4 F py
17 1.553901 1 C pz 87 -1.393976 3 C dzz
Vector 47 Occ=0.000000D+00 E= 2.429089D-01
MO Center= -1.7D-01, 3.4D-01, 1.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.187603 6 F s 130 1.135998 5 F s
44 1.125456 2 O px 15 -1.027734 1 C px
160 -1.027028 6 F px 133 -0.861780 5 F pz
46 0.828047 2 O pz 69 -0.824163 3 C px
17 -0.737554 1 C pz 71 -0.601621 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.548541D-01
MO Center= 5.5D-01, 3.8D-01, -9.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.691278 2 O s 10 3.499650 1 C s
68 -3.105584 3 C s 72 2.592147 3 C s
188 -1.687918 7 F s 17 -1.390306 1 C pz
39 0.864570 2 O s 45 0.844926 2 O py
15 0.816473 1 C px 75 -0.764612 3 C pz
Vector 49 Occ=0.000000D+00 E= 2.662722D-01
MO Center= -3.3D-01, 3.1D-01, 2.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.995860 6 F pz 133 0.950194 5 F pz
44 0.758616 2 O px 131 -0.648932 5 F px
160 0.589935 6 F px 46 0.544141 2 O pz
189 0.528154 7 F px 15 -0.423318 1 C px
191 0.357093 7 F pz 45 0.299538 2 O py
Vector 50 Occ=0.000000D+00 E= 2.841898D-01
MO Center= 4.0D-01, 7.5D-01, -9.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.033947 2 O s 72 -2.804778 3 C s
16 -2.520911 1 C py 12 -1.759618 1 C py
68 -1.535272 3 C s 17 1.477393 1 C pz
188 -1.323700 7 F s 13 1.150803 1 C pz
191 -1.075676 7 F pz 75 0.977650 3 C pz
Vector 51 Occ=0.000000D+00 E= 2.876024D-01
MO Center= -5.4D-02, 1.8D-01, -1.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.275442 1 C px 161 1.157668 6 F py
132 -1.044055 5 F py 189 -1.025388 7 F px
17 0.860123 1 C pz 191 -0.682810 7 F pz
73 -0.577726 3 C px 133 0.523756 5 F pz
16 0.446026 1 C py 75 -0.436651 3 C pz
Vector 52 Occ=0.000000D+00 E= 2.922848D-01
MO Center= 9.2D-01, -5.9D-01, -9.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.100711 3 C s 14 -3.688572 1 C s
101 -3.494050 4 F s 68 3.242468 3 C s
15 1.906087 1 C px 190 1.780329 7 F py
17 -1.766008 1 C pz 16 -1.664045 1 C py
45 1.607642 2 O py 10 -1.546930 1 C s
Vector 53 Occ=0.000000D+00 E= 3.066426D-01
MO Center= 6.3D-04, 3.5D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.928640 7 F s 10 -3.156138 1 C s
159 -2.068650 6 F s 130 -1.942011 5 F s
68 1.921294 3 C s 74 1.881772 3 C py
190 1.796314 7 F py 43 -1.581649 2 O s
45 1.154473 2 O py 16 -1.110575 1 C py
Vector 54 Occ=0.000000D+00 E= 3.124730D-01
MO Center= -1.2D-01, -2.1D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.035449 5 F s 159 -1.851448 6 F s
131 1.298479 5 F px 73 -1.144190 3 C px
161 1.021527 6 F py 162 0.960999 6 F pz
75 -0.889537 3 C pz 69 -0.790107 3 C px
189 0.781480 7 F px 71 -0.610766 3 C pz
Vector 55 Occ=0.000000D+00 E= 3.158235D-01
MO Center= -1.1D-01, -4.5D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.225372 3 C s 14 2.671826 1 C s
17 2.466423 1 C pz 72 -2.078023 3 C s
75 -1.791398 3 C pz 15 -1.545314 1 C px
104 1.408647 4 F pz 43 -1.350689 2 O s
73 1.275537 3 C px 46 -1.167091 2 O pz
Vector 56 Occ=0.000000D+00 E= 3.321951D-01
MO Center= 1.9D-01, -8.9D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.199874 3 C s 72 -2.853661 3 C s
74 2.827238 3 C py 16 -2.417746 1 C py
15 1.909816 1 C px 73 -1.711527 3 C px
103 -1.583716 4 F py 43 1.534876 2 O s
101 1.284803 4 F s 104 1.163132 4 F pz
Vector 57 Occ=0.000000D+00 E= 3.325041D-01
MO Center= -3.0D-01, -5.7D-01, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.559537 3 C px 75 2.055369 3 C pz
159 2.003177 6 F s 130 -1.869974 5 F s
15 -1.853568 1 C px 17 -1.595777 1 C pz
102 -1.489993 4 F px 74 1.461123 3 C py
16 -1.123765 1 C py 69 1.004183 3 C px
Vector 58 Occ=0.000000D+00 E= 3.420000D-01
MO Center= -2.8D-01, 1.5D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.672348 3 C s 72 -3.263955 3 C s
10 -2.986278 1 C s 14 1.843697 1 C s
188 1.723782 7 F s 46 1.417574 2 O pz
133 1.400090 5 F pz 74 -1.219663 3 C py
190 1.197375 7 F py 64 -1.093109 3 C s
Vector 59 Occ=0.000000D+00 E= 3.666423D-01
MO Center= -2.0D-01, 6.3D-02, 2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.949001 3 C s 188 -4.767168 7 F s
14 -3.859032 1 C s 68 -2.916919 3 C s
10 2.203356 1 C s 43 1.998755 2 O s
74 1.893212 3 C py 132 -1.615078 5 F py
189 1.566625 7 F px 12 -1.459651 1 C py
Vector 60 Occ=0.000000D+00 E= 3.822914D-01
MO Center= 7.9D-02, 7.8D-02, -1.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.491476 3 C s 14 15.350512 1 C s
10 10.640415 1 C s 68 -7.603655 3 C s
43 -5.800801 2 O s 130 4.786053 5 F s
159 4.672479 6 F s 75 3.957017 3 C pz
17 3.381929 1 C pz 6 -2.462406 1 C s
Vector 61 Occ=0.000000D+00 E= 3.932893D-01
MO Center= -7.0D-01, 2.3D-01, 8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.629938 6 F s 130 5.489656 5 F s
160 -3.026468 6 F px 133 -2.209101 5 F pz
131 -1.755209 5 F px 132 -1.664963 5 F py
69 -1.626149 3 C px 162 -1.293467 6 F pz
155 1.256262 6 F s 126 -1.234242 5 F s
Vector 62 Occ=0.000000D+00 E= 4.286311D-01
MO Center= 4.4D-01, -1.6D-01, -5.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.012109 3 C s 14 20.595882 1 C s
10 -6.263962 1 C s 101 5.593088 4 F s
17 5.093579 1 C pz 75 5.011333 3 C pz
188 -3.838364 7 F s 16 -3.285383 1 C py
73 -3.021828 3 C px 43 2.729417 2 O s
Vector 63 Occ=0.000000D+00 E= 4.836189D-01
MO Center= 1.6D-01, -2.3D-01, -1.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.860978 1 C s 72 -9.692807 3 C s
10 7.326655 1 C s 101 6.745532 4 F s
43 -4.497515 2 O s 68 -4.384628 3 C s
103 3.220628 4 F py 188 -2.901063 7 F s
17 2.284897 1 C pz 75 2.117088 3 C pz
Vector 64 Occ=0.000000D+00 E= 5.135992D-01
MO Center= 2.5D-01, -4.8D-02, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.848768 1 C s 72 8.522992 3 C s
14 -7.777578 1 C s 188 -5.401352 7 F s
6 -5.252227 1 C s 68 -3.829052 3 C s
12 -2.915178 1 C py 27 -2.924894 1 C dyy
29 -2.569447 1 C dzz 24 -2.552884 1 C dxx
center of mass
--------------
x = -0.00394241 y = -0.02417196 z = 0.01899570
moments of inertia (a.u.)
------------------
750.572943896235 5.716098313710 176.283861387954
5.716098313710 733.034492636349 78.239325122310
176.283861387954 78.239325122310 604.204882421757
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.050765 -0.018838 -0.018838 0.088442
1 0 1 0 -0.271713 -0.118730 -0.118730 -0.034254
1 0 0 1 0.084772 0.091831 0.091831 -0.098891
2 2 0 0 -27.089283 -83.235290 -83.235290 139.381297
2 1 1 0 0.350679 1.098787 1.098787 -1.846895
2 1 0 1 0.789198 42.676489 42.676489 -84.563779
2 0 2 0 -29.227339 -89.955352 -89.955352 150.683366
2 0 1 1 1.159405 20.656538 20.656538 -40.153672
2 0 0 2 -28.063827 -119.762205 -119.762205 211.460584
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.797866 0.700882 -1.467167 -0.001691 -0.004186 0.004599
2 O 0.540500 2.752236 -2.284116 -0.001054 0.002615 -0.000040
3 C -0.555162 -0.287970 0.906271 0.001640 0.005423 -0.005189
4 F 0.037545 -2.680173 1.439071 -0.000845 0.000242 0.001003
5 F 0.074126 1.147738 2.879535 -0.001246 -0.002626 -0.002009
6 F -3.047258 -0.141393 0.563669 0.003193 -0.000808 0.001275
7 F 2.303168 -1.051684 -2.489006 0.000002 -0.000659 0.000362
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.17 | 132.07 |
----------------------------------------
| WALL | 0.35 | 269.81 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -550.99302004 -6.7D-04 0.00606 0.00183 0.01706 0.03828 3772.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.17636 0.00255
2 Stretch 1 3 1.53751 -0.00606
3 Stretch 1 7 1.33680 0.00031
4 Stretch 3 4 1.33430 -0.00022
5 Stretch 3 5 1.33359 -0.00338
6 Stretch 3 6 1.33342 -0.00338
7 Bend 1 3 4 112.70838 0.00089
8 Bend 1 3 5 109.23534 0.00062
9 Bend 1 3 6 109.25047 0.00062
10 Bend 2 1 3 124.08041 -0.00064
11 Bend 2 1 7 124.09248 0.00078
12 Bend 3 1 7 111.82709 -0.00014
13 Bend 4 3 5 108.44184 -0.00083
14 Bend 4 3 6 108.44519 -0.00084
15 Bend 5 3 6 108.67988 -0.00053
16 Torsion 2 1 3 4 179.61250 0.00000
17 Torsion 2 1 3 5 -59.77554 -0.00004
18 Torsion 2 1 3 6 58.98581 0.00005
19 Torsion 4 3 1 7 -0.42838 -0.00000
20 Torsion 5 3 1 7 120.18358 -0.00004
21 Torsion 6 3 1 7 -121.05506 0.00005
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 1854.0
Time prior to 1st pass: 1854.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254322
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -550.9930406015 -8.86D+02 1.76D-04 7.70D-04 1898.9
d= 0,ls=0.0,diis 2 -550.9931295257 -8.89D-05 4.63D-05 1.28D-04 1943.4
d= 0,ls=0.0,diis 3 -550.9931204644 9.06D-06 2.92D-05 2.35D-04 1987.8
d= 0,ls=0.0,diis 4 -550.9931399225 -1.95D-05 7.09D-06 9.88D-06 2032.3
d= 0,ls=0.0,diis 5 -550.9931407176 -7.95D-07 1.69D-06 8.49D-07 2075.2
Total DFT energy = -550.993140717581
One electron energy = -1427.024263561332
Coulomb energy = 602.760184569884
Exchange-Corr. energy = -61.272870427178
Nuclear repulsion energy = 334.543808701045
Numeric. integr. density = 56.000001750937
Total iterative time = 221.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.040113D+01
MO Center= 4.2D-01, 3.7D-01, -7.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565221 1 C s 2 0.453329 1 C s
Vector 8 Occ=2.000000D+00 E=-1.367613D+00
MO Center= -4.4D-01, -2.9D-01, 7.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.299417 4 F s 122 0.288734 5 F s
151 0.288892 6 F s 97 0.225167 4 F s
126 0.215636 5 F s 155 0.215738 6 F s
64 0.212970 3 C s
Vector 9 Occ=2.000000D+00 E=-1.307256D+00
MO Center= 1.0D+00, -3.5D-01, -1.2D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.540958 7 F s 184 0.380366 7 F s
176 -0.179014 7 F s
Vector 10 Occ=2.000000D+00 E=-1.277670D+00
MO Center= -2.5D-01, -7.6D-01, 7.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.477182 4 F s 97 0.322836 4 F s
151 -0.242200 6 F s 122 -0.228958 5 F s
155 -0.166577 6 F s 126 -0.157696 5 F s
89 -0.156901 4 F s
Vector 11 Occ=2.000000D+00 E=-1.277265D+00
MO Center= -7.1D-01, 2.1D-01, 8.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.419681 5 F s 151 -0.411937 6 F s
126 0.279844 5 F s 155 -0.274452 6 F s
Vector 12 Occ=2.000000D+00 E=-1.140383D+00
MO Center= 3.6D-01, 1.0D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.479983 2 O s 39 0.288908 2 O s
6 0.197891 1 C s 31 -0.163575 2 O s
Vector 13 Occ=2.000000D+00 E=-8.009499D-01
MO Center= -8.0D-02, -8.5D-02, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395534 3 C s 6 0.231887 1 C s
Vector 14 Occ=2.000000D+00 E=-6.988196D-01
MO Center= -3.6D-02, -2.0D-01, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.232515 1 C s 64 -0.199550 3 C s
72 0.161046 3 C s 67 -0.151848 3 C pz
Vector 15 Occ=2.000000D+00 E=-6.534097D-01
MO Center= 2.0D-01, -4.9D-01, 6.0D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.212066 4 F py 66 -0.187371 3 C py
182 0.164222 7 F py 99 0.151186 4 F py
Vector 16 Occ=2.000000D+00 E=-6.467704D-01
MO Center= -5.9D-01, 4.9D-02, 7.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.232365 6 F px 125 0.185426 5 F pz
65 -0.182822 3 C px 156 0.164808 6 F px
148 0.160699 6 F px 124 0.157188 5 F py
Vector 17 Occ=2.000000D+00 E=-6.354929D-01
MO Center= 1.5D-01, -3.6D-01, -7.1D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.189847 7 F py 95 -0.168219 4 F py
Vector 18 Occ=2.000000D+00 E=-5.535163D-01
MO Center= 7.5D-01, -1.4D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.251086 7 F px 185 0.213455 7 F px
183 0.186483 7 F pz 177 0.174551 7 F px
187 0.158565 7 F pz 7 0.154012 1 C px
Vector 19 Occ=2.000000D+00 E=-5.477101D-01
MO Center= 4.3D-01, 9.1D-01, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263774 2 O s 37 0.253793 2 O py
39 0.254331 2 O s 33 0.184255 2 O py
183 0.176630 7 F pz 41 0.166632 2 O py
8 -0.165249 1 C py 6 -0.153041 1 C s
Vector 20 Occ=2.000000D+00 E=-5.169885D-01
MO Center= -3.9D-01, 2.5D-01, 3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.227446 5 F px 154 -0.210319 6 F pz
127 0.192190 5 F px 158 -0.177490 6 F pz
119 0.158759 5 F px
Vector 21 Occ=2.000000D+00 E=-5.165352D-01
MO Center= -3.8D-01, -4.6D-01, 7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.216237 4 F px 125 0.210054 5 F pz
98 0.180284 4 F px 153 0.174075 6 F py
96 0.166145 4 F pz 129 0.166426 5 F pz
90 0.150490 4 F px
Vector 22 Occ=2.000000D+00 E=-5.087356D-01
MO Center= 8.3D-02, -3.5D-01, 7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.200729 1 C s 96 0.191771 4 F pz
153 -0.184815 6 F py 72 -0.180209 3 C s
183 0.170868 7 F pz 182 -0.163850 7 F py
157 -0.157633 6 F py 124 -0.156444 5 F py
100 0.154348 4 F pz
Vector 23 Occ=2.000000D+00 E=-4.816333D-01
MO Center= -2.0D-01, -6.7D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.259143 4 F pz 94 0.240565 4 F px
100 -0.229211 4 F pz 98 0.207038 4 F px
92 -0.180962 4 F pz 124 -0.178956 5 F py
90 0.167160 4 F px 153 -0.163113 6 F py
128 -0.153808 5 F py
Vector 24 Occ=2.000000D+00 E=-4.804857D-01
MO Center= -5.2D-01, 1.7D-02, 7.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.289962 6 F pz 123 0.255955 5 F px
158 0.252628 6 F pz 127 0.222452 5 F px
150 0.201665 6 F pz 119 0.177845 5 F px
124 0.154035 5 F py
Vector 25 Occ=2.000000D+00 E=-4.574410D-01
MO Center= -5.1D-01, -3.0D-01, 8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.263745 6 F py 157 0.235925 6 F py
94 -0.214134 4 F px 123 0.206571 5 F px
98 -0.191907 4 F px 127 0.185128 5 F px
149 0.183754 6 F py 124 -0.178308 5 F py
128 -0.159937 5 F py 96 -0.158942 4 F pz
Vector 26 Occ=2.000000D+00 E=-4.440214D-01
MO Center= 2.6D-01, 8.8D-02, -4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220432 7 F pz 187 0.191863 7 F pz
182 -0.182544 7 F py 186 -0.157947 7 F py
125 -0.153800 5 F pz 179 0.153761 7 F pz
Vector 27 Occ=2.000000D+00 E=-4.332705D-01
MO Center= 4.9D-01, 7.0D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248834 2 O px 40 0.201155 2 O px
181 -0.193874 7 F px 38 0.185998 2 O pz
185 -0.169841 7 F px 32 0.168342 2 O px
42 0.150402 2 O pz
Vector 28 Occ=2.000000D+00 E=-3.681343D-01
MO Center= 2.9D-01, 8.9D-01, -9.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.290223 2 O pz 42 0.249239 2 O pz
36 -0.240084 2 O px 40 -0.204339 2 O px
34 0.200166 2 O pz 32 -0.165656 2 O px
Vector 29 Occ=0.000000D+00 E=-8.839083D-02
MO Center= 3.2D-01, 5.3D-01, -7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.367756 1 C px 7 0.282142 1 C px
13 0.274969 1 C pz 40 -0.233818 2 O px
9 0.210884 1 C pz 36 -0.205314 2 O px
3 0.179928 1 C px 42 -0.174819 2 O pz
12 0.156351 1 C py 69 0.155853 3 C px
Vector 30 Occ=0.000000D+00 E=-2.949773D-03
MO Center= 5.1D-01, -1.2D-01, -6.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.416174 3 C s 14 1.377223 1 C s
72 1.344573 3 C s 10 1.061976 1 C s
43 -1.067025 2 O s 188 -0.763738 7 F s
101 -0.703095 4 F s 130 -0.572643 5 F s
159 -0.570710 6 F s 64 -0.365893 3 C s
Vector 31 Occ=0.000000D+00 E= 2.871395D-02
MO Center= -6.2D-01, -1.8D-01, 9.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.558610 3 C s 14 2.090203 1 C s
75 1.362964 3 C pz 72 -1.146675 3 C s
10 -1.091696 1 C s 17 1.092773 1 C pz
130 -0.952489 5 F s 159 -0.954433 6 F s
73 -0.852805 3 C px 15 -0.775334 1 C px
Vector 32 Occ=0.000000D+00 E= 3.744358D-02
MO Center= 2.5D-02, 3.0D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.683688 2 O s 72 -1.389436 3 C s
16 -1.063663 1 C py 74 -1.037942 3 C py
10 -1.021258 1 C s 101 -0.865872 4 F s
17 0.690974 1 C pz 14 0.638685 1 C s
75 0.543723 3 C pz 68 0.494157 3 C s
Vector 33 Occ=0.000000D+00 E= 4.418234D-02
MO Center= 7.7D-02, -9.8D-03, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.835646 3 C px 130 -0.753797 5 F s
159 0.743003 6 F s 75 0.623791 3 C pz
15 0.458762 1 C px 74 0.353466 3 C py
17 0.347234 1 C pz 69 0.260975 3 C px
71 0.195949 3 C pz 16 0.194662 1 C py
Vector 34 Occ=0.000000D+00 E= 7.514085D-02
MO Center= 7.4D-01, 5.3D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.330413 3 C s 14 7.152712 1 C s
17 3.564383 1 C pz 15 -2.087726 1 C px
16 -1.343865 1 C py 73 -0.628614 3 C px
75 0.629743 3 C pz 46 -0.475185 2 O pz
74 0.368121 3 C py 44 0.353027 2 O px
Vector 35 Occ=0.000000D+00 E= 8.089289D-02
MO Center= 1.6D-01, 3.1D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.021004 3 C px 15 1.923382 1 C px
75 -1.557959 3 C pz 17 1.449458 1 C pz
74 -0.918085 3 C py 16 0.888744 1 C py
130 0.709167 5 F s 159 -0.694520 6 F s
44 -0.297111 2 O px 69 -0.289486 3 C px
Vector 36 Occ=0.000000D+00 E= 8.098751D-02
MO Center= 3.4D-02, 2.5D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.043318 1 C py 74 -2.346053 3 C py
43 -1.841413 2 O s 73 1.751242 3 C px
72 1.566662 3 C s 15 -1.364793 1 C px
101 -1.050271 4 F s 188 1.046390 7 F s
75 -0.918538 3 C pz 14 -0.797133 1 C s
Vector 37 Occ=0.000000D+00 E= 9.436852D-02
MO Center= -2.4D-01, -4.2D-01, 5.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.877686 3 C s 14 9.174500 1 C s
75 3.402426 3 C pz 68 -2.231704 3 C s
73 -2.102880 3 C px 10 1.669284 1 C s
17 1.412941 1 C pz 74 -1.026436 3 C py
15 -1.012991 1 C px 130 0.977964 5 F s
Vector 38 Occ=0.000000D+00 E= 1.126125D-01
MO Center= -2.7D-01, 1.7D-01, 2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.955350 3 C s 14 20.777499 1 C s
75 5.509607 3 C pz 17 5.269855 1 C pz
68 -3.539312 3 C s 15 -3.120982 1 C px
74 -3.057876 3 C py 73 -2.818954 3 C px
16 -1.920661 1 C py 101 1.310694 4 F s
Vector 39 Occ=0.000000D+00 E= 1.447402D-01
MO Center= -2.9D-01, -1.2D-01, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.223337 3 C px 71 0.915334 3 C pz
160 0.841857 6 F px 73 -0.653238 3 C px
126 -0.646156 5 F s 155 0.641183 6 F s
133 0.630038 5 F pz 132 0.585520 5 F py
130 -0.581401 5 F s 159 0.580804 6 F s
Vector 40 Occ=0.000000D+00 E= 1.580056D-01
MO Center= 3.3D-02, 1.0D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.977832 1 C s 72 -14.148495 3 C s
17 3.780463 1 C pz 75 3.291470 3 C pz
43 -2.640061 2 O s 15 -2.070419 1 C px
73 -1.938729 3 C px 16 -1.772972 1 C py
74 -1.232667 3 C py 71 -1.197071 3 C pz
Vector 41 Occ=0.000000D+00 E= 1.680802D-01
MO Center= 5.4D-01, 3.3D-01, -9.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.183877 1 C s 14 -3.063678 1 C s
72 2.203585 3 C s 45 1.257087 2 O py
39 -0.962765 2 O s 68 0.919243 3 C s
190 -0.729065 7 F py 13 -0.676555 1 C pz
189 0.585290 7 F px 17 -0.573801 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.760712D-01
MO Center= -8.7D-02, -1.7D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.522523 3 C s 14 23.835581 1 C s
75 5.533998 3 C pz 17 5.259631 1 C pz
73 -3.175849 3 C px 15 -2.996302 1 C px
74 -2.254775 3 C py 16 -2.194185 1 C py
43 -1.820858 2 O s 101 1.254517 4 F s
Vector 43 Occ=0.000000D+00 E= 1.885840D-01
MO Center= 1.3D-01, 2.9D-01, -3.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.752452 2 O px 46 0.563865 2 O pz
189 -0.477799 7 F px 160 0.434114 6 F px
15 -0.394361 1 C px 191 -0.346296 7 F pz
132 0.330097 5 F py 17 -0.307870 1 C pz
73 0.306205 3 C px 40 -0.301956 2 O px
Vector 44 Occ=0.000000D+00 E= 2.051389D-01
MO Center= -3.5D-01, 7.5D-01, 7.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.240064 1 C s 43 -3.767594 2 O s
68 2.666572 3 C s 14 2.597206 1 C s
45 1.580758 2 O py 130 -1.557007 5 F s
159 -1.525197 6 F s 188 -1.358606 7 F s
70 1.173045 3 C py 46 -1.051991 2 O pz
Vector 45 Occ=0.000000D+00 E= 2.194322D-01
MO Center= 1.1D-01, 3.8D-01, -3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.765402 3 C s 72 4.183726 3 C s
14 -3.695641 1 C s 16 1.927991 1 C py
130 -1.778410 5 F s 159 -1.774863 6 F s
10 -1.604866 1 C s 17 -1.558939 1 C pz
46 1.469508 2 O pz 45 -1.344582 2 O py
Vector 46 Occ=0.000000D+00 E= 2.262938D-01
MO Center= -3.0D-01, -5.5D-01, 7.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.772617 3 C s 14 5.762374 1 C s
72 -3.741363 3 C s 101 -3.572317 4 F s
64 -2.535499 3 C s 130 -2.464362 5 F s
159 -2.461471 6 F s 103 -1.999664 4 F py
17 1.631211 1 C pz 75 1.469298 3 C pz
Vector 47 Occ=0.000000D+00 E= 2.423993D-01
MO Center= -1.6D-01, 3.5D-01, -2.8D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.184946 6 F s 44 1.131695 2 O px
130 1.133034 5 F s 15 -1.023255 1 C px
160 -1.024784 6 F px 133 -0.856515 5 F pz
46 0.831070 2 O pz 69 -0.831591 3 C px
17 -0.733179 1 C pz 71 -0.606253 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.529067D-01
MO Center= 5.7D-01, 3.8D-01, -9.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.630899 2 O s 10 -3.261902 1 C s
68 3.103260 3 C s 72 -2.250799 3 C s
188 1.710025 7 F s 17 1.330149 1 C pz
39 -0.939580 2 O s 45 -0.819980 2 O py
15 -0.767835 1 C px 75 0.717053 3 C pz
Vector 49 Occ=0.000000D+00 E= 2.661067D-01
MO Center= -3.3D-01, 3.1D-01, 2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.993904 6 F pz 133 0.941081 5 F pz
44 0.755560 2 O px 131 -0.649532 5 F px
160 0.580463 6 F px 46 0.541417 2 O pz
189 0.529607 7 F px 15 -0.423283 1 C px
191 0.358149 7 F pz 45 0.297642 2 O py
Vector 50 Occ=0.000000D+00 E= 2.837178D-01
MO Center= 4.0D-01, 7.7D-01, -9.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.108508 2 O s 72 -3.073619 3 C s
16 -2.459406 1 C py 12 -1.781346 1 C py
17 1.546275 1 C pz 68 -1.497616 3 C s
188 -1.304028 7 F s 13 1.132413 1 C pz
191 -1.091433 7 F pz 75 1.013866 3 C pz
Vector 51 Occ=0.000000D+00 E= 2.875324D-01
MO Center= -6.4D-02, 1.8D-01, -4.0D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.262924 1 C px 161 1.161285 6 F py
132 -1.046015 5 F py 189 -1.015597 7 F px
17 0.852390 1 C pz 191 -0.678695 7 F pz
73 -0.565468 3 C px 133 0.520825 5 F pz
16 0.437051 1 C py 102 -0.431953 4 F px
Vector 52 Occ=0.000000D+00 E= 2.921244D-01
MO Center= 9.1D-01, -6.0D-01, -9.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.117533 3 C s 14 -3.743203 1 C s
101 -3.543394 4 F s 68 3.083093 3 C s
15 1.908231 1 C px 190 1.764559 7 F py
16 -1.735837 1 C py 17 -1.728132 1 C pz
45 1.616447 2 O py 10 -1.395491 1 C s
Vector 53 Occ=0.000000D+00 E= 3.067628D-01
MO Center= 1.6D-02, 3.5D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.945447 7 F s 10 -3.291062 1 C s
159 -2.114868 6 F s 68 2.005050 3 C s
130 -1.984594 5 F s 74 1.848948 3 C py
190 1.820379 7 F py 43 -1.552706 2 O s
45 1.156931 2 O py 16 -1.104023 1 C py
Vector 54 Occ=0.000000D+00 E= 3.125259D-01
MO Center= -1.1D-01, -2.1D-01, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.039327 5 F s 159 -1.846971 6 F s
131 1.289322 5 F px 73 -1.130638 3 C px
161 1.012115 6 F py 162 0.958021 6 F pz
75 -0.878860 3 C pz 189 0.791215 7 F px
69 -0.775882 3 C px 71 -0.599658 3 C pz
Vector 55 Occ=0.000000D+00 E= 3.155711D-01
MO Center= -1.0D-01, -4.6D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.051271 3 C s 14 2.779859 1 C s
17 2.490234 1 C pz 72 -2.217566 3 C s
75 -1.739905 3 C pz 15 -1.552323 1 C px
104 1.415270 4 F pz 43 -1.330122 2 O s
73 1.241029 3 C px 46 -1.187933 2 O pz
Vector 56 Occ=0.000000D+00 E= 3.317037D-01
MO Center= 1.5D-01, -9.2D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.224762 3 C s 72 -2.957354 3 C s
74 2.857653 3 C py 16 -2.433255 1 C py
15 1.815302 1 C px 103 -1.615039 4 F py
73 -1.602816 3 C px 43 1.468564 2 O s
101 1.340858 4 F s 104 1.097061 4 F pz
Vector 57 Occ=0.000000D+00 E= 3.321447D-01
MO Center= -2.7D-01, -5.5D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.627217 3 C px 75 2.053307 3 C pz
159 2.005130 6 F s 15 -1.928815 1 C px
130 -1.913925 5 F s 17 -1.560386 1 C pz
102 -1.485711 4 F px 74 1.331853 3 C py
104 -1.021022 4 F pz 16 -1.011782 1 C py
Vector 58 Occ=0.000000D+00 E= 3.412503D-01
MO Center= -2.8D-01, 1.6D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.699727 3 C s 72 -3.202424 3 C s
10 -3.169192 1 C s 14 1.843911 1 C s
188 1.755654 7 F s 46 1.406699 2 O pz
133 1.399786 5 F pz 74 -1.262354 3 C py
190 1.210819 7 F py 64 -1.073177 3 C s
Vector 59 Occ=0.000000D+00 E= 3.661428D-01
MO Center= -2.0D-01, 5.5D-02, 2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.750433 3 C s 188 -4.746240 7 F s
14 -3.668728 1 C s 68 -2.941336 3 C s
10 2.353767 1 C s 43 1.919338 2 O s
74 1.892294 3 C py 132 -1.614851 5 F py
189 1.569717 7 F px 12 -1.451037 1 C py
Vector 60 Occ=0.000000D+00 E= 3.821224D-01
MO Center= 7.9D-02, 8.9D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.362658 3 C s 14 15.180076 1 C s
10 10.543027 1 C s 68 -7.521766 3 C s
43 -5.812209 2 O s 130 4.779265 5 F s
159 4.663582 6 F s 75 3.947374 3 C pz
17 3.362348 1 C pz 6 -2.448291 1 C s
Vector 61 Occ=0.000000D+00 E= 3.926624D-01
MO Center= -7.0D-01, 2.3D-01, 8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.542898 6 F s 130 5.399906 5 F s
160 -2.994470 6 F px 133 -2.183981 5 F pz
131 -1.740265 5 F px 132 -1.647357 5 F py
69 -1.594353 3 C px 162 -1.282824 6 F pz
155 1.261164 6 F s 126 -1.238170 5 F s
Vector 62 Occ=0.000000D+00 E= 4.284295D-01
MO Center= 4.4D-01, -1.6D-01, -5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.443529 3 C s 14 20.023451 1 C s
10 -6.215202 1 C s 101 5.583167 4 F s
17 5.000436 1 C pz 75 4.909856 3 C pz
188 -3.881648 7 F s 16 -3.257318 1 C py
73 -2.952240 3 C px 43 2.810509 2 O s
Vector 63 Occ=0.000000D+00 E= 4.833471D-01
MO Center= 1.7D-01, -2.2D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.714758 1 C s 72 -9.530089 3 C s
10 7.452742 1 C s 101 6.689981 4 F s
43 -4.593064 2 O s 68 -4.382744 3 C s
103 3.198072 4 F py 188 -2.879684 7 F s
17 2.263682 1 C pz 75 2.089959 3 C pz
Vector 64 Occ=0.000000D+00 E= 5.131475D-01
MO Center= 2.5D-01, -5.1D-02, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.803079 1 C s 72 8.459096 3 C s
14 -7.717001 1 C s 188 -5.410126 7 F s
6 -5.266597 1 C s 68 -3.717910 3 C s
12 -2.939827 1 C py 27 -2.935266 1 C dyy
29 -2.580505 1 C dzz 24 -2.559740 1 C dxx
center of mass
--------------
x = -0.00400183 y = -0.02404589 z = 0.01901179
moments of inertia (a.u.)
------------------
754.525562119349 5.076447961877 177.192262014295
5.076447961877 737.756865337750 78.912485100220
177.192262014295 78.912485100220 606.989377604114
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.049334 -0.019102 -0.019102 0.087538
1 0 1 0 -0.281897 -0.127143 -0.127143 -0.027611
1 0 0 1 0.092265 0.096680 0.096680 -0.101094
2 2 0 0 -27.118045 -83.673853 -83.673853 140.229662
2 1 1 0 0.352247 0.941764 0.941764 -1.531281
2 1 0 1 0.793371 42.901660 42.901660 -85.009949
2 0 2 0 -29.215675 -90.191475 -90.191475 151.167275
2 0 1 1 1.137073 20.815232 20.815232 -40.493391
2 0 0 2 -28.082254 -120.485588 -120.485588 212.888922
Line search:
step= 1.00 grad=-2.5D-04 hess= 1.3D-04 energy= -550.993141 mode=accept
new step= 1.00 predicted energy= -550.993141
--------
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 0.42373439 0.37383896 -0.78006203
2 O 8.0000 0.28979402 1.45711181 -1.21422996
3 C 6.0000 -0.29639971 -0.15673760 0.48548012
4 F 9.0000 0.02061163 -1.42183220 0.76245566
5 F 9.0000 0.04038215 0.60988484 1.52898816
6 F 9.0000 -1.61846785 -0.07515499 0.29832231
7 F 9.0000 1.22013662 -0.55446580 -1.32000676
Atomic Mass
-----------
C 12.000000
O 15.994910
F 18.998400
Effective nuclear repulsion energy (a.u.) 334.5438087010
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0875381071 -0.0276105526 -0.1010943266
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 2081.6
Time prior to 1st pass: 2081.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254322
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -550.9931407747 -8.86D+02 1.14D-06 6.86D-08 2126.5
d= 0,ls=0.0,diis 2 -550.9931407672 7.50D-09 7.31D-07 1.68D-07 2171.2
Total DFT energy = -550.993140767197
One electron energy = -1427.023778468993
Coulomb energy = 602.759544811821
Exchange-Corr. energy = -61.272715811070
Nuclear repulsion energy = 334.543808701045
Numeric. integr. density = 56.000001750900
Total iterative time = 89.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.040111D+01
MO Center= 4.2D-01, 3.7D-01, -7.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565221 1 C s 2 0.453329 1 C s
Vector 8 Occ=2.000000D+00 E=-1.367641D+00
MO Center= -4.4D-01, -2.9D-01, 7.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.299440 4 F s 122 0.288725 5 F s
151 0.288883 6 F s 97 0.225181 4 F s
126 0.215628 5 F s 155 0.215730 6 F s
64 0.212975 3 C s
Vector 9 Occ=2.000000D+00 E=-1.307267D+00
MO Center= 1.0D+00, -3.5D-01, -1.2D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.540963 7 F s 184 0.380368 7 F s
176 -0.179016 7 F s
Vector 10 Occ=2.000000D+00 E=-1.277699D+00
MO Center= -2.5D-01, -7.6D-01, 7.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.477172 4 F s 97 0.322823 4 F s
151 -0.242124 6 F s 122 -0.229053 5 F s
155 -0.166525 6 F s 126 -0.157758 5 F s
89 -0.156897 4 F s
Vector 11 Occ=2.000000D+00 E=-1.277289D+00
MO Center= -7.1D-01, 2.1D-01, 8.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.419634 5 F s 151 -0.411987 6 F s
126 0.279809 5 F s 155 -0.274483 6 F s
Vector 12 Occ=2.000000D+00 E=-1.140379D+00
MO Center= 3.6D-01, 1.0D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.479985 2 O s 39 0.288911 2 O s
6 0.197895 1 C s 31 -0.163575 2 O s
Vector 13 Occ=2.000000D+00 E=-8.009671D-01
MO Center= -8.0D-02, -8.5D-02, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395554 3 C s 6 0.231865 1 C s
Vector 14 Occ=2.000000D+00 E=-6.988376D-01
MO Center= -3.6D-02, -2.0D-01, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.232510 1 C s 64 -0.199532 3 C s
72 0.161053 3 C s 67 -0.151867 3 C pz
Vector 15 Occ=2.000000D+00 E=-6.534289D-01
MO Center= 2.0D-01, -4.9D-01, 6.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.212126 4 F py 66 -0.187423 3 C py
182 0.164155 7 F py 99 0.151225 4 F py
Vector 16 Occ=2.000000D+00 E=-6.467926D-01
MO Center= -5.9D-01, 4.9D-02, 7.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.232364 6 F px 125 0.185424 5 F pz
65 -0.182827 3 C px 156 0.164804 6 F px
148 0.160698 6 F px 124 0.157189 5 F py
Vector 17 Occ=2.000000D+00 E=-6.355114D-01
MO Center= 1.5D-01, -3.6D-01, -7.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.189919 7 F py 95 -0.168139 4 F py
Vector 18 Occ=2.000000D+00 E=-5.535233D-01
MO Center= 7.5D-01, -1.4D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.251098 7 F px 185 0.213464 7 F px
183 0.186493 7 F pz 177 0.174560 7 F px
187 0.158572 7 F pz 7 0.154002 1 C px
Vector 19 Occ=2.000000D+00 E=-5.477123D-01
MO Center= 4.3D-01, 9.1D-01, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263758 2 O s 37 0.253764 2 O py
39 0.254295 2 O s 33 0.184234 2 O py
183 0.176654 7 F pz 41 0.166616 2 O py
8 -0.165228 1 C py 6 -0.153027 1 C s
Vector 20 Occ=2.000000D+00 E=-5.170054D-01
MO Center= -3.9D-01, 2.5D-01, 3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.227445 5 F px 154 -0.210246 6 F pz
127 0.192185 5 F px 158 -0.177425 6 F pz
119 0.158758 5 F px
Vector 21 Occ=2.000000D+00 E=-5.165591D-01
MO Center= -3.8D-01, -4.6D-01, 7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.216239 4 F px 125 0.209998 5 F pz
98 0.180283 4 F px 153 0.173997 6 F py
96 0.166199 4 F pz 129 0.166376 5 F pz
90 0.150492 4 F px
Vector 22 Occ=2.000000D+00 E=-5.087544D-01
MO Center= 8.3D-02, -3.5D-01, 7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.200753 1 C s 96 0.191747 4 F pz
153 -0.184732 6 F py 72 -0.180230 3 C s
183 0.170906 7 F pz 182 -0.163917 7 F py
157 -0.157562 6 F py 124 -0.156388 5 F py
100 0.154329 4 F pz
Vector 23 Occ=2.000000D+00 E=-4.816573D-01
MO Center= -2.0D-01, -6.7D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.259132 4 F pz 94 0.240549 4 F px
100 -0.229198 4 F pz 98 0.207020 4 F px
92 -0.180955 4 F pz 124 -0.178990 5 F py
90 0.167149 4 F px 153 -0.163141 6 F py
128 -0.153835 5 F py
Vector 24 Occ=2.000000D+00 E=-4.805062D-01
MO Center= -5.2D-01, 1.7D-02, 7.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.289969 6 F pz 123 0.255942 5 F px
158 0.252631 6 F pz 127 0.222438 5 F px
150 0.201671 6 F pz 119 0.177835 5 F px
124 0.154048 5 F py
Vector 25 Occ=2.000000D+00 E=-4.574648D-01
MO Center= -5.1D-01, -3.0D-01, 8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.263756 6 F py 157 0.235932 6 F py
94 -0.214113 4 F px 123 0.206594 5 F px
98 -0.191885 4 F px 127 0.185146 5 F px
149 0.183762 6 F py 124 -0.178304 5 F py
128 -0.159933 5 F py 96 -0.158926 4 F pz
Vector 26 Occ=2.000000D+00 E=-4.440346D-01
MO Center= 2.6D-01, 8.9D-02, -4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220436 7 F pz 187 0.191864 7 F pz
182 -0.182543 7 F py 186 -0.157945 7 F py
125 -0.153798 5 F pz 179 0.153764 7 F pz
Vector 27 Occ=2.000000D+00 E=-4.332735D-01
MO Center= 4.9D-01, 7.0D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248842 2 O px 40 0.201160 2 O px
181 -0.193864 7 F px 38 0.186003 2 O pz
185 -0.169831 7 F px 32 0.168347 2 O px
42 0.150406 2 O pz
Vector 28 Occ=2.000000D+00 E=-3.681382D-01
MO Center= 2.9D-01, 8.9D-01, -9.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.290230 2 O pz 42 0.249244 2 O pz
36 -0.240092 2 O px 40 -0.204344 2 O px
34 0.200171 2 O pz 32 -0.165662 2 O px
Vector 29 Occ=0.000000D+00 E=-8.839241D-02
MO Center= 3.2D-01, 5.3D-01, -7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.367747 1 C px 7 0.282133 1 C px
13 0.274963 1 C pz 40 -0.233813 2 O px
9 0.210877 1 C pz 36 -0.205311 2 O px
3 0.179922 1 C px 42 -0.174816 2 O pz
12 0.156347 1 C py 69 0.155880 3 C px
Vector 30 Occ=0.000000D+00 E=-2.952860D-03
MO Center= 5.1D-01, -1.2D-01, -6.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.416185 3 C s 14 1.377295 1 C s
72 1.344439 3 C s 10 1.061923 1 C s
43 -1.066939 2 O s 188 -0.763710 7 F s
101 -0.703120 4 F s 130 -0.572636 5 F s
159 -0.570703 6 F s 64 -0.365892 3 C s
Vector 31 Occ=0.000000D+00 E= 2.870971D-02
MO Center= -6.2D-01, -1.8D-01, 9.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.558476 3 C s 14 2.089652 1 C s
75 1.362792 3 C pz 72 -1.146114 3 C s
10 -1.091599 1 C s 17 1.092518 1 C pz
130 -0.952483 5 F s 159 -0.954428 6 F s
73 -0.852750 3 C px 15 -0.775217 1 C px
Vector 32 Occ=0.000000D+00 E= 3.743926D-02
MO Center= 2.5D-02, 3.0D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.683579 2 O s 72 -1.389778 3 C s
16 -1.063536 1 C py 74 -1.038015 3 C py
10 -1.021390 1 C s 101 -0.865929 4 F s
17 0.691184 1 C pz 14 0.639061 1 C s
75 0.543946 3 C pz 68 0.494444 3 C s
Vector 33 Occ=0.000000D+00 E= 4.418063D-02
MO Center= 7.7D-02, -9.8D-03, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.835712 3 C px 130 -0.753808 5 F s
159 0.743014 6 F s 75 0.623840 3 C pz
15 0.458691 1 C px 74 0.353494 3 C py
17 0.347181 1 C pz 69 0.260986 3 C px
71 0.195957 3 C pz 16 0.194631 1 C py
Vector 34 Occ=0.000000D+00 E= 7.513795D-02
MO Center= 7.4D-01, 5.3D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.330232 3 C s 14 7.152550 1 C s
17 3.564214 1 C pz 15 -2.087832 1 C px
16 -1.343314 1 C py 73 -0.628616 3 C px
75 0.629857 3 C pz 46 -0.475221 2 O pz
74 0.367922 3 C py 44 0.353040 2 O px
Vector 35 Occ=0.000000D+00 E= 8.089130D-02
MO Center= 1.6D-01, 3.1D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.020906 3 C px 15 1.923371 1 C px
75 -1.557918 3 C pz 17 1.449447 1 C pz
74 -0.918088 3 C py 16 0.888795 1 C py
130 0.709145 5 F s 159 -0.694489 6 F s
44 -0.297127 2 O px 69 -0.289506 3 C px
Vector 36 Occ=0.000000D+00 E= 8.098591D-02
MO Center= 3.4D-02, 2.5D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.043585 1 C py 74 -2.345976 3 C py
43 -1.841534 2 O s 73 1.751291 3 C px
72 1.567793 3 C s 15 -1.364506 1 C px
101 -1.050255 4 F s 188 1.046470 7 F s
75 -0.918581 3 C pz 14 -0.798203 1 C s
Vector 37 Occ=0.000000D+00 E= 9.435746D-02
MO Center= -2.4D-01, -4.2D-01, 5.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.870002 3 C s 14 9.167269 1 C s
75 3.400786 3 C pz 68 -2.230726 3 C s
73 -2.102099 3 C px 10 1.669211 1 C s
17 1.410730 1 C pz 74 -1.025385 3 C py
15 -1.011614 1 C px 130 0.977561 5 F s
Vector 38 Occ=0.000000D+00 E= 1.126024D-01
MO Center= -2.7D-01, 1.7D-01, 2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.956256 3 C s 14 20.778246 1 C s
75 5.510043 3 C pz 17 5.270023 1 C pz
68 -3.539753 3 C s 15 -3.121187 1 C px
74 -3.058065 3 C py 73 -2.819197 3 C px
16 -1.920478 1 C py 101 1.310647 4 F s
Vector 39 Occ=0.000000D+00 E= 1.447233D-01
MO Center= -2.9D-01, -1.2D-01, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.223223 3 C px 71 0.915249 3 C pz
160 0.841701 6 F px 73 -0.653359 3 C px
126 -0.646095 5 F s 155 0.641120 6 F s
133 0.629926 5 F pz 132 0.585403 5 F py
130 -0.581270 5 F s 159 0.580676 6 F s
Vector 40 Occ=0.000000D+00 E= 1.579907D-01
MO Center= 3.2D-02, 1.0D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.965413 1 C s 72 -14.135576 3 C s
17 3.777777 1 C pz 75 3.288508 3 C pz
43 -2.638721 2 O s 15 -2.068956 1 C px
73 -1.937020 3 C px 16 -1.771690 1 C py
74 -1.231478 3 C py 71 -1.197070 3 C pz
Vector 41 Occ=0.000000D+00 E= 1.680764D-01
MO Center= 5.4D-01, 3.3D-01, -9.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.183632 1 C s 14 -3.061366 1 C s
72 2.201888 3 C s 45 1.257333 2 O py
39 -0.962725 2 O s 68 0.919798 3 C s
190 -0.729085 7 F py 13 -0.676857 1 C pz
189 0.585294 7 F px 17 -0.573269 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.760538D-01
MO Center= -8.6D-02, -1.7D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.531894 3 C s 14 23.845846 1 C s
75 5.536234 3 C pz 17 5.262104 1 C pz
73 -3.177145 3 C px 15 -2.997636 1 C px
74 -2.255659 3 C py 16 -2.195396 1 C py
43 -1.822367 2 O s 101 1.255043 4 F s
Vector 43 Occ=0.000000D+00 E= 1.885758D-01
MO Center= 1.3D-01, 2.9D-01, -3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.752432 2 O px 46 0.563846 2 O pz
189 -0.477787 7 F px 160 0.434353 6 F px
15 -0.394282 1 C px 191 -0.346293 7 F pz
132 0.330279 5 F py 17 -0.307802 1 C pz
73 0.306071 3 C px 40 -0.301937 2 O px
Vector 44 Occ=0.000000D+00 E= 2.051358D-01
MO Center= -3.5D-01, 7.5D-01, 7.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.240003 1 C s 43 -3.767559 2 O s
68 2.667023 3 C s 14 2.596800 1 C s
45 1.580765 2 O py 130 -1.557157 5 F s
159 -1.525344 6 F s 188 -1.358625 7 F s
70 1.173049 3 C py 46 -1.051961 2 O pz
Vector 45 Occ=0.000000D+00 E= 2.194295D-01
MO Center= 1.1D-01, 3.8D-01, -3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.767027 3 C s 72 4.182866 3 C s
14 -3.694775 1 C s 16 1.927794 1 C py
130 -1.778735 5 F s 159 -1.775188 6 F s
10 -1.605205 1 C s 17 -1.558600 1 C pz
46 1.469408 2 O pz 45 -1.344726 2 O py
Vector 46 Occ=0.000000D+00 E= 2.262887D-01
MO Center= -3.0D-01, -5.5D-01, 7.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.771506 3 C s 14 5.763917 1 C s
72 -3.743103 3 C s 101 -3.572178 4 F s
64 -2.535196 3 C s 130 -2.463968 5 F s
159 -2.461081 6 F s 103 -1.999699 4 F py
17 1.631632 1 C pz 75 1.469631 3 C pz
Vector 47 Occ=0.000000D+00 E= 2.423961D-01
MO Center= -1.6D-01, 3.5D-01, -2.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.184980 6 F s 44 1.131689 2 O px
130 1.133073 5 F s 15 -1.023201 1 C px
160 -1.024794 6 F px 133 -0.856537 5 F pz
46 0.831067 2 O pz 69 -0.831651 3 C px
17 -0.733145 1 C pz 71 -0.606299 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.529033D-01
MO Center= 5.7D-01, 3.8D-01, -9.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.630519 2 O s 10 -3.261699 1 C s
68 3.102690 3 C s 72 -2.250323 3 C s
188 1.710286 7 F s 17 1.329936 1 C pz
39 -0.939636 2 O s 45 -0.819936 2 O py
15 -0.767739 1 C px 75 0.716987 3 C pz
Vector 49 Occ=0.000000D+00 E= 2.661037D-01
MO Center= -3.3D-01, 3.1D-01, 2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.993912 6 F pz 133 0.941050 5 F pz
44 0.755591 2 O px 131 -0.649539 5 F px
160 0.580416 6 F px 46 0.541440 2 O pz
189 0.529569 7 F px 15 -0.423263 1 C px
191 0.358122 7 F pz 45 0.297654 2 O py
Vector 50 Occ=0.000000D+00 E= 2.837127D-01
MO Center= 4.0D-01, 7.7D-01, -9.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.108928 2 O s 72 -3.073384 3 C s
16 -2.459326 1 C py 12 -1.781276 1 C py
17 1.546136 1 C pz 68 -1.497617 3 C s
188 -1.304121 7 F s 13 1.132330 1 C pz
191 -1.091364 7 F pz 75 1.013853 3 C pz
Vector 51 Occ=0.000000D+00 E= 2.875285D-01
MO Center= -6.4D-02, 1.8D-01, -4.0D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.262909 1 C px 161 1.161287 6 F py
132 -1.046017 5 F py 189 -1.015585 7 F px
17 0.852398 1 C pz 191 -0.678707 7 F pz
73 -0.565433 3 C px 133 0.520802 5 F pz
16 0.437049 1 C py 102 -0.431988 4 F px
Vector 52 Occ=0.000000D+00 E= 2.921210D-01
MO Center= 9.1D-01, -6.0D-01, -9.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.118321 3 C s 14 -3.743730 1 C s
101 -3.543469 4 F s 68 3.082651 3 C s
15 1.908232 1 C px 190 1.764544 7 F py
16 -1.735680 1 C py 17 -1.728207 1 C pz
45 1.616460 2 O py 10 -1.395435 1 C s
Vector 53 Occ=0.000000D+00 E= 3.067594D-01
MO Center= 1.6D-02, 3.5D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.945163 7 F s 10 -3.290939 1 C s
159 -2.114843 6 F s 68 2.004463 3 C s
130 -1.984577 5 F s 74 1.849085 3 C py
190 1.820284 7 F py 43 -1.552080 2 O s
45 1.156892 2 O py 16 -1.104281 1 C py
Vector 54 Occ=0.000000D+00 E= 3.125226D-01
MO Center= -1.1D-01, -2.1D-01, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.039399 5 F s 159 -1.847060 6 F s
131 1.289299 5 F px 73 -1.130744 3 C px
161 1.012095 6 F py 162 0.958023 6 F pz
75 -0.878968 3 C pz 189 0.791196 7 F px
69 -0.775852 3 C px 71 -0.599652 3 C pz
Vector 55 Occ=0.000000D+00 E= 3.155665D-01
MO Center= -1.0D-01, -4.6D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.051539 3 C s 14 2.779810 1 C s
17 2.490325 1 C pz 72 -2.217704 3 C s
75 -1.739842 3 C pz 15 -1.552271 1 C px
104 1.415303 4 F pz 43 -1.329888 2 O s
73 1.240885 3 C px 46 -1.187972 2 O pz
Vector 56 Occ=0.000000D+00 E= 3.316997D-01
MO Center= 1.5D-01, -9.2D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.224743 3 C s 72 -2.957822 3 C s
74 2.857593 3 C py 16 -2.433361 1 C py
15 1.815269 1 C px 103 -1.615086 4 F py
73 -1.602724 3 C px 43 1.468629 2 O s
101 1.340811 4 F s 104 1.096879 4 F pz
Vector 57 Occ=0.000000D+00 E= 3.321410D-01
MO Center= -2.7D-01, -5.5D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.627273 3 C px 75 2.053289 3 C pz
159 2.005046 6 F s 15 -1.928987 1 C px
130 -1.913880 5 F s 17 -1.560394 1 C pz
102 -1.485678 4 F px 74 1.331646 3 C py
104 -1.021079 4 F pz 16 -1.011658 1 C py
Vector 58 Occ=0.000000D+00 E= 3.412470D-01
MO Center= -2.8D-01, 1.6D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.699752 3 C s 72 -3.202283 3 C s
10 -3.169576 1 C s 14 1.843951 1 C s
188 1.755934 7 F s 46 1.406701 2 O pz
133 1.399750 5 F pz 74 -1.262446 3 C py
190 1.210949 7 F py 64 -1.073138 3 C s
Vector 59 Occ=0.000000D+00 E= 3.661394D-01
MO Center= -2.0D-01, 5.5D-02, 2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.750405 3 C s 188 -4.746166 7 F s
14 -3.668740 1 C s 68 -2.941593 3 C s
10 2.354106 1 C s 43 1.919156 2 O s
74 1.892290 3 C py 132 -1.614878 5 F py
189 1.569722 7 F px 12 -1.450970 1 C py
Vector 60 Occ=0.000000D+00 E= 3.821186D-01
MO Center= 7.9D-02, 8.9D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.363333 3 C s 14 15.180679 1 C s
10 10.542796 1 C s 68 -7.521682 3 C s
43 -5.812178 2 O s 130 4.779288 5 F s
159 4.663605 6 F s 75 3.947527 3 C pz
17 3.362491 1 C pz 6 -2.448249 1 C s
Vector 61 Occ=0.000000D+00 E= 3.926583D-01
MO Center= -7.0D-01, 2.3D-01, 8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.542838 6 F s 130 5.399846 5 F s
160 -2.994475 6 F px 133 -2.183988 5 F pz
131 -1.740268 5 F px 132 -1.647355 5 F py
69 -1.594305 3 C px 162 -1.282823 6 F pz
155 1.261158 6 F s 126 -1.238164 5 F s
Vector 62 Occ=0.000000D+00 E= 4.284244D-01
MO Center= 4.4D-01, -1.6D-01, -5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.442877 3 C s 14 20.022865 1 C s
10 -6.214820 1 C s 101 5.583146 4 F s
17 5.000342 1 C pz 75 4.909699 3 C pz
188 -3.882042 7 F s 16 -3.257309 1 C py
73 -2.952135 3 C px 43 2.810824 2 O s
Vector 63 Occ=0.000000D+00 E= 4.833428D-01
MO Center= 1.7D-01, -2.2D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.715138 1 C s 72 -9.530454 3 C s
10 7.452694 1 C s 101 6.689987 4 F s
43 -4.593286 2 O s 68 -4.382692 3 C s
103 3.198060 4 F py 188 -2.879556 7 F s
17 2.263756 1 C pz 75 2.090043 3 C pz
Vector 64 Occ=0.000000D+00 E= 5.131413D-01
MO Center= 2.5D-01, -5.1D-02, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.802968 1 C s 72 8.459988 3 C s
14 -7.717896 1 C s 188 -5.409993 7 F s
6 -5.266525 1 C s 68 -3.718147 3 C s
12 -2.939755 1 C py 27 -2.935244 1 C dyy
29 -2.580463 1 C dzz 24 -2.559697 1 C dxx
center of mass
--------------
x = -0.00400183 y = -0.02404589 z = 0.01901179
moments of inertia (a.u.)
------------------
754.525562119349 5.076447961877 177.192262014295
5.076447961877 737.756865337750 78.912485100220
177.192262014295 78.912485100220 606.989377604114
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.049329 -0.019104 -0.019104 0.087538
1 0 1 0 -0.281807 -0.127098 -0.127098 -0.027611
1 0 0 1 0.092221 0.096658 0.096658 -0.101094
2 2 0 0 -27.117694 -83.673678 -83.673678 140.229662
2 1 1 0 0.352357 0.941819 0.941819 -1.531281
2 1 0 1 0.793448 42.901699 42.901699 -85.009949
2 0 2 0 -29.215359 -90.191317 -90.191317 151.167275
2 0 1 1 1.137004 20.815197 20.815197 -40.493391
2 0 0 2 -28.081861 -120.485392 -120.485392 212.888922
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800742 0.706453 -1.474103 -0.000029 -0.000003 0.000035
2 O 0.547631 2.753542 -2.294562 -0.000273 0.000347 0.000189
3 C -0.560114 -0.296191 0.917424 0.000363 0.000521 -0.000764
4 F 0.038950 -2.686873 1.440832 0.000201 -0.001190 0.000400
5 F 0.076311 1.152515 2.889369 0.000527 0.000574 0.000526
6 F -3.058461 -0.142022 0.563747 -0.000822 0.000009 -0.000475
7 F 2.305724 -1.047788 -2.494451 0.000033 -0.000258 0.000089
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.18 | 136.08 |
----------------------------------------
| WALL | 0.36 | 275.07 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -550.99314077 -1.2D-04 0.00126 0.00042 0.00623 0.01117 4739.7
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 1.17470 0.00028
2 Stretch 1 3 1.54974 -0.00035
3 Stretch 1 7 1.33699 0.00016
4 Stretch 3 4 1.33330 0.00126
5 Stretch 3 5 1.33792 0.00087
6 Stretch 3 6 1.33774 0.00088
7 Bend 1 3 4 112.58220 0.00025
8 Bend 1 3 5 108.89126 -0.00028
9 Bend 1 3 6 108.91152 -0.00028
10 Bend 2 1 3 124.37135 -0.00021
11 Bend 2 1 7 123.98250 0.00025
12 Bend 3 1 7 111.64614 -0.00004
13 Bend 4 3 5 108.77242 0.00002
14 Bend 4 3 6 108.77844 0.00002
15 Bend 5 3 6 108.84115 0.00027
16 Torsion 2 1 3 4 179.60786 0.00000
17 Torsion 2 1 3 5 -59.68189 -0.00000
18 Torsion 2 1 3 6 58.87610 0.00001
19 Torsion 4 3 1 7 -0.42805 0.00000
20 Torsion 5 3 1 7 120.28219 -0.00000
21 Torsion 6 3 1 7 -121.15981 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 2334.8
Time prior to 1st pass: 2334.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254322
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -550.9931344508 -8.86D+02 5.51D-05 8.57D-05 2379.6
d= 0,ls=0.0,diis 2 -550.9931460575 -1.16D-05 6.30D-06 2.38D-06 2423.6
d= 0,ls=0.0,diis 3 -550.9931461986 -1.41D-07 2.76D-06 1.43D-06 2466.5
Total DFT energy = -550.993146198579
One electron energy = -1427.213146238977
Coulomb energy = 602.851092770195
Exchange-Corr. energy = -61.274585067339
Nuclear repulsion energy = 334.643492337542
Numeric. integr. density = 56.000001134049
Total iterative time = 131.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.040079D+01
MO Center= 4.2D-01, 3.7D-01, -7.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565219 1 C s 2 0.453329 1 C s
Vector 8 Occ=2.000000D+00 E=-1.368448D+00
MO Center= -4.4D-01, -2.9D-01, 7.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.300757 4 F s 122 0.288006 5 F s
151 0.288198 6 F s 97 0.225904 4 F s
126 0.215038 5 F s 155 0.215161 6 F s
64 0.213003 3 C s
Vector 9 Occ=2.000000D+00 E=-1.307232D+00
MO Center= 1.0D+00, -3.5D-01, -1.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.540651 7 F s 184 0.380125 7 F s
176 -0.178916 7 F s
Vector 10 Occ=2.000000D+00 E=-1.278307D+00
MO Center= -2.4D-01, -7.5D-01, 7.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.476092 4 F s 97 0.321751 4 F s
151 -0.240550 6 F s 122 -0.231988 5 F s
155 -0.165360 6 F s 126 -0.159600 5 F s
89 -0.156538 4 F s
Vector 11 Occ=2.000000D+00 E=-1.277429D+00
MO Center= -7.1D-01, 2.1D-01, 8.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.418388 5 F s 151 -0.413253 6 F s
126 0.278935 5 F s 155 -0.275332 6 F s
Vector 12 Occ=2.000000D+00 E=-1.140399D+00
MO Center= 3.6D-01, 1.0D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.479914 2 O s 39 0.288802 2 O s
6 0.197733 1 C s 31 -0.163565 2 O s
Vector 13 Occ=2.000000D+00 E=-8.006756D-01
MO Center= -8.1D-02, -8.7D-02, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395400 3 C s 6 0.231583 1 C s
Vector 14 Occ=2.000000D+00 E=-6.990246D-01
MO Center= -3.9D-02, -2.0D-01, 1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.232102 1 C s 64 -0.198686 3 C s
72 0.160852 3 C s 67 -0.152368 3 C pz
Vector 15 Occ=2.000000D+00 E=-6.536036D-01
MO Center= 1.9D-01, -4.9D-01, 2.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.213679 4 F py 66 -0.188866 3 C py
182 0.162176 7 F py 99 0.152070 4 F py
Vector 16 Occ=2.000000D+00 E=-6.470444D-01
MO Center= -6.0D-01, 4.7D-02, 7.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.232165 6 F px 125 0.185442 5 F pz
65 -0.182812 3 C px 156 0.164572 6 F px
148 0.160569 6 F px 124 0.156914 5 F py
Vector 17 Occ=2.000000D+00 E=-6.358197D-01
MO Center= 1.7D-01, -3.6D-01, -2.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.191805 7 F py 95 -0.166197 4 F py
Vector 18 Occ=2.000000D+00 E=-5.534644D-01
MO Center= 7.5D-01, -1.3D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.251067 7 F px 185 0.213421 7 F px
183 0.186451 7 F pz 177 0.174536 7 F px
187 0.158524 7 F pz 7 0.154133 1 C px
Vector 19 Occ=2.000000D+00 E=-5.476440D-01
MO Center= 4.3D-01, 9.0D-01, -1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263793 2 O s 37 0.253334 2 O py
39 0.254149 2 O s 33 0.183983 2 O py
183 0.176397 7 F pz 41 0.166251 2 O py
8 -0.165035 1 C py 6 -0.153053 1 C s
Vector 20 Occ=2.000000D+00 E=-5.172142D-01
MO Center= -4.0D-01, 2.5D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.228139 5 F px 154 -0.210599 6 F pz
127 0.192704 5 F px 158 -0.177624 6 F pz
119 0.159238 5 F px
Vector 21 Occ=2.000000D+00 E=-5.167474D-01
MO Center= -3.8D-01, -4.6D-01, 7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.216945 4 F px 125 0.210456 5 F pz
98 0.180894 4 F px 153 0.173918 6 F py
96 0.166428 4 F pz 129 0.166690 5 F pz
90 0.150972 4 F px
Vector 22 Occ=2.000000D+00 E=-5.089752D-01
MO Center= 8.9D-02, -3.4D-01, 6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.201027 1 C s 96 0.190868 4 F pz
153 -0.183465 6 F py 72 -0.180500 3 C s
183 0.171684 7 F pz 182 -0.164728 7 F py
157 -0.156458 6 F py 124 -0.155577 5 F py
100 0.153588 4 F pz
Vector 23 Occ=2.000000D+00 E=-4.817989D-01
MO Center= -2.0D-01, -6.7D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.259299 4 F pz 94 0.239958 4 F px
100 -0.229348 4 F pz 98 0.206466 4 F px
92 -0.181051 4 F pz 124 -0.179883 5 F py
90 0.166712 4 F px 153 -0.163863 6 F py
128 -0.154589 5 F py
Vector 24 Occ=2.000000D+00 E=-4.804307D-01
MO Center= -5.2D-01, 1.5D-02, 7.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.289847 6 F pz 123 0.254798 5 F px
158 0.252542 6 F pz 127 0.221470 5 F px
150 0.201575 6 F pz 119 0.177029 5 F px
124 0.155583 5 F py
Vector 25 Occ=2.000000D+00 E=-4.574531D-01
MO Center= -5.2D-01, -2.9D-01, 8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.264112 6 F py 157 0.236227 6 F py
94 -0.212933 4 F px 123 0.208241 5 F px
98 -0.190882 4 F px 127 0.186604 5 F px
149 0.183998 6 F py 124 -0.177780 5 F py
128 -0.159463 5 F py 96 -0.158053 4 F pz
Vector 26 Occ=2.000000D+00 E=-4.439587D-01
MO Center= 2.7D-01, 8.7D-02, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220865 7 F pz 187 0.192249 7 F pz
182 -0.183098 7 F py 186 -0.158467 7 F py
179 0.154066 7 F pz 125 -0.153072 5 F pz
Vector 27 Occ=2.000000D+00 E=-4.332274D-01
MO Center= 4.9D-01, 6.9D-01, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248761 2 O px 40 0.201088 2 O px
181 -0.194326 7 F px 38 0.185953 2 O pz
185 -0.170258 7 F px 32 0.168290 2 O px
42 0.150361 2 O pz
Vector 28 Occ=2.000000D+00 E=-3.679622D-01
MO Center= 3.0D-01, 8.9D-01, -9.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.289838 2 O pz 42 0.248977 2 O pz
36 -0.240282 2 O px 40 -0.204521 2 O px
34 0.199886 2 O pz 32 -0.165784 2 O px
Vector 29 Occ=0.000000D+00 E=-8.812544D-02
MO Center= 3.2D-01, 5.3D-01, -7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.368085 1 C px 7 0.282028 1 C px
13 0.275221 1 C pz 40 -0.233859 2 O px
9 0.210799 1 C pz 36 -0.205317 2 O px
3 0.179849 1 C px 42 -0.174849 2 O pz
12 0.156515 1 C py 69 0.155688 3 C px
Vector 30 Occ=0.000000D+00 E=-2.859259D-03
MO Center= 5.1D-01, -1.2D-01, -6.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.420513 3 C s 14 1.374384 1 C s
72 1.350605 3 C s 43 -1.069767 2 O s
10 1.060596 1 C s 188 -0.762769 7 F s
101 -0.704834 4 F s 130 -0.573871 5 F s
159 -0.571955 6 F s 64 -0.367951 3 C s
Vector 31 Occ=0.000000D+00 E= 2.872850D-02
MO Center= -6.2D-01, -1.8D-01, 9.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.559235 3 C s 14 2.092901 1 C s
75 1.366525 3 C pz 72 -1.149788 3 C s
10 -1.091317 1 C s 17 1.093904 1 C pz
130 -0.953071 5 F s 159 -0.955033 6 F s
73 -0.854854 3 C px 15 -0.775272 1 C px
Vector 32 Occ=0.000000D+00 E= 3.756156D-02
MO Center= 2.3D-02, 3.0D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.687227 2 O s 72 -1.371484 3 C s
16 -1.063723 1 C py 74 -1.039527 3 C py
10 -1.019158 1 C s 101 -0.867159 4 F s
17 0.684545 1 C pz 14 0.622846 1 C s
75 0.539690 3 C pz 68 0.490602 3 C s
Vector 33 Occ=0.000000D+00 E= 4.419029D-02
MO Center= 7.6D-02, -9.6D-03, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.835949 3 C px 130 -0.753592 5 F s
159 0.742687 6 F s 75 0.624055 3 C pz
15 0.457974 1 C px 74 0.353631 3 C py
17 0.346649 1 C pz 69 0.260730 3 C px
71 0.195804 3 C pz 16 0.194378 1 C py
Vector 34 Occ=0.000000D+00 E= 7.522874D-02
MO Center= 7.5D-01, 5.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.333863 3 C s 14 7.149927 1 C s
17 3.574576 1 C pz 15 -2.085389 1 C px
16 -1.367340 1 C py 73 -0.630150 3 C px
75 0.629243 3 C pz 46 -0.475279 2 O pz
74 0.372541 3 C py 44 0.354353 2 O px
Vector 35 Occ=0.000000D+00 E= 8.091756D-02
MO Center= 1.6D-01, 3.0D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.025257 3 C px 15 1.926558 1 C px
75 -1.556021 3 C pz 17 1.449975 1 C pz
74 -0.912704 3 C py 16 0.881464 1 C py
130 0.708225 5 F s 159 -0.694886 6 F s
44 -0.297654 2 O px 69 -0.289294 3 C px
Vector 36 Occ=0.000000D+00 E= 8.101488D-02
MO Center= 3.3D-02, 2.4D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.032963 1 C py 74 -2.349369 3 C py
43 -1.833115 2 O s 73 1.746961 3 C px
72 1.526058 3 C s 15 -1.371891 1 C px
101 -1.049867 4 F s 188 1.044505 7 F s
75 -0.922098 3 C pz 14 -0.760177 1 C s
Vector 37 Occ=0.000000D+00 E= 9.474673D-02
MO Center= -2.5D-01, -4.3D-01, 5.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.332441 3 C s 14 9.605682 1 C s
75 3.506021 3 C pz 68 -2.305256 3 C s
73 -2.151472 3 C px 10 1.686591 1 C s
17 1.541769 1 C pz 15 -1.095238 1 C px
74 -1.094659 3 C py 130 1.002314 5 F s
Vector 38 Occ=0.000000D+00 E= 1.131075D-01
MO Center= -2.7D-01, 1.8D-01, 2.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.775160 3 C s 14 20.602941 1 C s
75 5.453861 3 C pz 17 5.235693 1 C pz
68 -3.525740 3 C s 15 -3.093950 1 C px
74 -3.029519 3 C py 73 -2.789346 3 C px
16 -1.924275 1 C py 101 1.320019 4 F s
Vector 39 Occ=0.000000D+00 E= 1.450602D-01
MO Center= -2.9D-01, -1.1D-01, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.225072 3 C px 71 0.916357 3 C pz
160 0.845776 6 F px 73 -0.648370 3 C px
126 -0.646627 5 F s 155 0.641636 6 F s
133 0.633433 5 F pz 130 -0.586786 5 F s
132 0.587965 5 F py 159 0.586090 6 F s
Vector 40 Occ=0.000000D+00 E= 1.584924D-01
MO Center= 7.0D-02, 1.3D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.027411 1 C s 72 -15.251510 3 C s
17 4.014735 1 C pz 75 3.543739 3 C pz
43 -2.716376 2 O s 15 -2.203523 1 C px
73 -2.083559 3 C px 16 -1.871783 1 C py
74 -1.334886 3 C py 71 -1.193764 3 C pz
Vector 41 Occ=0.000000D+00 E= 1.683653D-01
MO Center= 5.4D-01, 3.2D-01, -9.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.167156 1 C s 14 -2.907133 1 C s
72 2.023269 3 C s 45 1.248188 2 O py
39 -0.963183 2 O s 68 0.929873 3 C s
190 -0.728759 7 F py 13 -0.667122 1 C pz
189 0.584505 7 F px 17 -0.535339 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.771682D-01
MO Center= -1.3D-01, -1.9D-01, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.729423 3 C s 14 22.973822 1 C s
75 5.349186 3 C pz 17 5.058988 1 C pz
73 -3.068679 3 C px 15 -2.892016 1 C px
74 -2.181568 3 C py 16 -2.086443 1 C py
43 -1.697934 2 O s 68 1.226988 3 C s
Vector 43 Occ=0.000000D+00 E= 1.888043D-01
MO Center= 1.4D-01, 2.8D-01, -3.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.751774 2 O px 46 0.563731 2 O pz
189 -0.478539 7 F px 160 0.425766 6 F px
15 -0.396130 1 C px 191 -0.346277 7 F pz
132 0.325479 5 F py 17 -0.309017 1 C pz
73 0.309467 3 C px 40 -0.302074 2 O px
Vector 44 Occ=0.000000D+00 E= 2.049685D-01
MO Center= -3.5D-01, 7.5D-01, 7.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.237830 1 C s 43 -3.774154 2 O s
68 2.673326 3 C s 14 2.642596 1 C s
45 1.586383 2 O py 130 -1.559726 5 F s
159 -1.527863 6 F s 188 -1.355308 7 F s
70 1.174640 3 C py 46 -1.059223 2 O pz
Vector 45 Occ=0.000000D+00 E= 2.195639D-01
MO Center= 1.2D-01, 3.8D-01, -3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.523061 3 C s 72 4.338797 3 C s
14 -3.881305 1 C s 16 1.946178 1 C py
130 -1.736836 5 F s 159 -1.733258 6 F s
17 -1.609438 1 C pz 10 -1.553762 1 C s
46 1.479022 2 O pz 45 -1.334429 2 O py
Vector 46 Occ=0.000000D+00 E= 2.262555D-01
MO Center= -3.1D-01, -5.5D-01, 7.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.938091 3 C s 14 5.692732 1 C s
72 -3.644755 3 C s 101 -3.601380 4 F s
64 -2.568945 3 C s 130 -2.505862 5 F s
159 -2.502996 6 F s 103 -1.997948 4 F py
17 1.602796 1 C pz 75 1.457560 3 C pz
Vector 47 Occ=0.000000D+00 E= 2.423720D-01
MO Center= -1.6D-01, 3.5D-01, -7.7D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.193573 6 F s 130 1.141426 5 F s
44 1.129604 2 O px 160 -1.028574 6 F px
15 -1.022575 1 C px 133 -0.860657 5 F pz
69 -0.834026 3 C px 46 0.829728 2 O pz
17 -0.733118 1 C pz 71 -0.608081 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.530950D-01
MO Center= 5.7D-01, 3.8D-01, -9.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.667221 2 O s 10 -3.257818 1 C s
68 3.100422 3 C s 72 -2.156962 3 C s
188 1.705410 7 F s 17 1.310277 1 C pz
39 -0.938682 2 O s 45 -0.831138 2 O py
15 -0.758506 1 C px 75 0.694146 3 C pz
Vector 49 Occ=0.000000D+00 E= 2.660351D-01
MO Center= -3.3D-01, 3.1D-01, 2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.992795 6 F pz 133 0.942551 5 F pz
44 0.758411 2 O px 131 -0.646578 5 F px
160 0.581109 6 F px 46 0.543491 2 O pz
189 0.527375 7 F px 15 -0.425295 1 C px
191 0.356618 7 F pz 45 0.299050 2 O py
Vector 50 Occ=0.000000D+00 E= 2.839516D-01
MO Center= 4.0D-01, 7.6D-01, -9.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.078691 2 O s 72 -3.131998 3 C s
16 -2.477318 1 C py 12 -1.775435 1 C py
17 1.561375 1 C pz 68 -1.517111 3 C s
188 -1.300389 7 F s 13 1.135462 1 C pz
191 -1.089469 7 F pz 75 1.036713 3 C pz
Vector 51 Occ=0.000000D+00 E= 2.875377D-01
MO Center= -6.4D-02, 1.8D-01, -2.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.260949 1 C px 161 1.161970 6 F py
132 -1.046895 5 F py 189 -1.014607 7 F px
17 0.850720 1 C pz 191 -0.677505 7 F pz
73 -0.561125 3 C px 133 0.518219 5 F pz
16 0.439564 1 C py 102 -0.436271 4 F px
Vector 52 Occ=0.000000D+00 E= 2.922634D-01
MO Center= 9.1D-01, -6.0D-01, -9.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.137711 3 C s 14 -3.774587 1 C s
101 -3.549846 4 F s 68 3.075460 3 C s
15 1.916646 1 C px 17 -1.754098 1 C pz
190 1.752671 7 F py 16 -1.706606 1 C py
45 1.601969 2 O py 10 -1.389594 1 C s
Vector 53 Occ=0.000000D+00 E= 3.068616D-01
MO Center= 5.9D-03, 3.6D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.952407 7 F s 10 -3.319650 1 C s
159 -2.124625 6 F s 68 2.004058 3 C s
130 -1.991674 5 F s 74 1.846754 3 C py
190 1.835208 7 F py 43 -1.555952 2 O s
45 1.165538 2 O py 16 -1.111438 1 C py
Vector 54 Occ=0.000000D+00 E= 3.125879D-01
MO Center= -1.2D-01, -2.1D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.037432 5 F s 159 -1.841920 6 F s
131 1.292953 5 F px 73 -1.134494 3 C px
161 1.011778 6 F py 162 0.964685 6 F pz
75 -0.885618 3 C pz 189 0.790934 7 F px
69 -0.775357 3 C px 71 -0.601568 3 C pz
Vector 55 Occ=0.000000D+00 E= 3.155983D-01
MO Center= -9.6D-02, -4.6D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.085183 3 C s 14 2.759760 1 C s
17 2.491243 1 C pz 72 -2.200846 3 C s
75 -1.737451 3 C pz 15 -1.547244 1 C px
104 1.419438 4 F pz 43 -1.319475 2 O s
73 1.237014 3 C px 46 -1.188103 2 O pz
Vector 56 Occ=0.000000D+00 E= 3.317454D-01
MO Center= 1.6D-01, -9.1D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.251045 3 C s 72 -2.892414 3 C s
74 2.848179 3 C py 16 -2.417770 1 C py
15 1.845528 1 C px 73 -1.635463 3 C px
103 -1.614353 4 F py 43 1.483453 2 O s
101 1.315829 4 F s 104 1.113016 4 F pz
Vector 57 Occ=0.000000D+00 E= 3.321162D-01
MO Center= -2.8D-01, -5.6D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.602921 3 C px 75 2.051825 3 C pz
159 2.001675 6 F s 15 -1.905787 1 C px
130 -1.898769 5 F s 17 -1.572358 1 C pz
102 -1.485113 4 F px 74 1.370585 3 C py
16 -1.045610 1 C py 69 1.001896 3 C px
Vector 58 Occ=0.000000D+00 E= 3.412380D-01
MO Center= -2.8D-01, 1.7D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.739645 3 C s 10 -3.225237 1 C s
72 -3.075547 3 C s 188 1.743583 7 F s
14 1.726966 1 C s 46 1.408691 2 O pz
133 1.399622 5 F pz 74 -1.241833 3 C py
190 1.205236 7 F py 64 -1.082106 3 C s
Vector 59 Occ=0.000000D+00 E= 3.662028D-01
MO Center= -2.0D-01, 6.1D-02, 2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.861291 3 C s 188 -4.750597 7 F s
14 -3.761749 1 C s 68 -2.917225 3 C s
10 2.330750 1 C s 43 1.932200 2 O s
74 1.898760 3 C py 132 -1.612898 5 F py
189 1.568105 7 F px 12 -1.450792 1 C py
Vector 60 Occ=0.000000D+00 E= 3.821570D-01
MO Center= 8.4D-02, 8.2D-02, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.351061 3 C s 14 15.181583 1 C s
10 10.575873 1 C s 68 -7.531988 3 C s
43 -5.823354 2 O s 130 4.777646 5 F s
159 4.652177 6 F s 75 3.944838 3 C pz
17 3.368081 1 C pz 6 -2.453435 1 C s
Vector 61 Occ=0.000000D+00 E= 3.926589D-01
MO Center= -7.0D-01, 2.3D-01, 8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.567513 6 F s 130 5.415797 5 F s
160 -3.001685 6 F px 133 -2.186982 5 F pz
131 -1.742525 5 F px 132 -1.649599 5 F py
69 -1.600606 3 C px 162 -1.283794 6 F pz
155 1.260431 6 F s 126 -1.236463 5 F s
Vector 62 Occ=0.000000D+00 E= 4.285970D-01
MO Center= 4.4D-01, -1.6D-01, -5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.426557 3 C s 14 20.005781 1 C s
10 -6.215244 1 C s 101 5.613111 4 F s
17 4.999228 1 C pz 75 4.908757 3 C pz
188 -3.890618 7 F s 16 -3.246422 1 C py
73 -2.950041 3 C px 43 2.814510 2 O s
Vector 63 Occ=0.000000D+00 E= 4.838597D-01
MO Center= 1.7D-01, -2.2D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.619324 1 C s 72 -9.428477 3 C s
10 7.506705 1 C s 101 6.731676 4 F s
43 -4.581413 2 O s 68 -4.336139 3 C s
103 3.215515 4 F py 188 -2.923008 7 F s
17 2.242898 1 C pz 75 2.062906 3 C pz
Vector 64 Occ=0.000000D+00 E= 5.131580D-01
MO Center= 2.6D-01, -5.1D-02, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.697316 1 C s 72 8.444312 3 C s
14 -7.711890 1 C s 188 -5.427384 7 F s
6 -5.261075 1 C s 68 -3.602747 3 C s
12 -2.952921 1 C py 27 -2.932791 1 C dyy
29 -2.581989 1 C dzz 24 -2.556258 1 C dxx
center of mass
--------------
x = -0.00405694 y = -0.02405036 z = 0.01909358
moments of inertia (a.u.)
------------------
754.431322436044 5.019347794124 177.976116828777
5.019347794124 738.424127059931 78.884428875431
177.976116828777 78.884428875431 606.415064430874
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.048004 -0.018948 -0.018948 0.085901
1 0 1 0 -0.283510 -0.127592 -0.127592 -0.028326
1 0 0 1 0.094941 0.096608 0.096608 -0.098275
2 2 0 0 -27.117525 -83.696971 -83.696971 140.276417
2 1 1 0 0.351632 0.925776 0.925776 -1.499920
2 1 0 1 0.800378 43.093693 43.093693 -85.387007
2 0 2 0 -29.208466 -90.027690 -90.027690 150.846913
2 0 1 1 1.137153 20.810500 20.810500 -40.483846
2 0 0 2 -28.086418 -120.628538 -120.628538 213.170658
Line search:
step= 1.00 grad=-1.5D-05 hess= 9.5D-06 energy= -550.993146 mode=downhill
new step= 0.79 predicted energy= -550.993147
--------
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 0.42390500 0.37395483 -0.78036130
2 O 8.0000 0.29138942 1.45639826 -1.21603540
3 C 6.0000 -0.29687496 -0.15651629 0.48599006
4 F 9.0000 0.02114730 -1.42026937 0.76082858
5 F 9.0000 0.03849936 0.60877343 1.52996735
6 F 9.0000 -1.61847201 -0.07545350 0.30071561
7 F 9.0000 1.22019713 -0.55424236 -1.32015740
Atomic Mass
-----------
C 12.000000
O 15.994910
F 18.998400
Effective nuclear repulsion energy (a.u.) 334.6221291352
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0862503014 -0.0281736781 -0.0988768195
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 2472.6
Time prior to 1st pass: 2472.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254322
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -550.9931457767 -8.86D+02 1.23D-05 4.27D-06 2517.3
d= 0,ls=0.0,diis 2 -550.9931466691 -8.92D-07 5.03D-06 2.24D-06 2562.1
Total DFT energy = -550.993146669087
One electron energy = -1427.174639505764
Coulomb energy = 602.833611038349
Exchange-Corr. energy = -61.274247336840
Nuclear repulsion energy = 334.622129135168
Numeric. integr. density = 56.000001663867
Total iterative time = 89.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.040080D+01
MO Center= 4.2D-01, 3.7D-01, -7.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565220 1 C s 2 0.453329 1 C s
Vector 8 Occ=2.000000D+00 E=-1.368268D+00
MO Center= -4.4D-01, -2.9D-01, 7.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.300462 4 F s 122 0.288175 5 F s
151 0.288363 6 F s 97 0.225741 4 F s
126 0.215175 5 F s 155 0.215296 6 F s
64 0.212994 3 C s
Vector 9 Occ=2.000000D+00 E=-1.307200D+00
MO Center= 1.0D+00, -3.5D-01, -1.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.540694 7 F s 184 0.380165 7 F s
176 -0.178930 7 F s
Vector 10 Occ=2.000000D+00 E=-1.278171D+00
MO Center= -2.4D-01, -7.5D-01, 7.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.476334 4 F s 97 0.321990 4 F s
151 -0.240813 6 F s 122 -0.231400 5 F s
155 -0.165557 6 F s 126 -0.159230 5 F s
89 -0.156618 4 F s
Vector 11 Occ=2.000000D+00 E=-1.277398D+00
MO Center= -7.1D-01, 2.1D-01, 8.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.418627 5 F s 151 -0.413017 6 F s
126 0.279103 5 F s 155 -0.275173 6 F s
Vector 12 Occ=2.000000D+00 E=-1.140451D+00
MO Center= 3.6D-01, 1.0D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.479963 2 O s 39 0.288843 2 O s
6 0.197711 1 C s 31 -0.163575 2 O s
Vector 13 Occ=2.000000D+00 E=-8.007190D-01
MO Center= -8.1D-02, -8.7D-02, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395447 3 C s 6 0.231636 1 C s
Vector 14 Occ=2.000000D+00 E=-6.989714D-01
MO Center= -3.9D-02, -2.0D-01, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.232212 1 C s 64 -0.198828 3 C s
72 0.160893 3 C s 67 -0.152284 3 C pz
Vector 15 Occ=2.000000D+00 E=-6.535509D-01
MO Center= 1.9D-01, -4.9D-01, 1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.213409 4 F py 66 -0.188605 3 C py
182 0.162514 7 F py 99 0.151935 4 F py
Vector 16 Occ=2.000000D+00 E=-6.469863D-01
MO Center= -6.0D-01, 4.7D-02, 7.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.232214 6 F px 125 0.185443 5 F pz
65 -0.182813 3 C px 156 0.164626 6 F px
148 0.160601 6 F px 124 0.156977 5 F py
Vector 17 Occ=2.000000D+00 E=-6.357415D-01
MO Center= 1.6D-01, -3.6D-01, -2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.191466 7 F py 95 -0.166530 4 F py
Vector 18 Occ=2.000000D+00 E=-5.534598D-01
MO Center= 7.5D-01, -1.3D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.251001 7 F px 185 0.213372 7 F px
183 0.186398 7 F pz 177 0.174490 7 F px
187 0.158484 7 F pz 7 0.154126 1 C px
Vector 19 Occ=2.000000D+00 E=-5.477017D-01
MO Center= 4.3D-01, 9.1D-01, -1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263845 2 O s 37 0.253599 2 O py
39 0.254326 2 O s 33 0.184162 2 O py
183 0.176270 7 F pz 41 0.166410 2 O py
8 -0.165174 1 C py 6 -0.153093 1 C s
Vector 20 Occ=2.000000D+00 E=-5.171762D-01
MO Center= -4.0D-01, 2.5D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.228081 5 F px 154 -0.210648 6 F pz
127 0.192666 5 F px 158 -0.177681 6 F pz
119 0.159198 5 F px
Vector 21 Occ=2.000000D+00 E=-5.167025D-01
MO Center= -3.8D-01, -4.6D-01, 7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.216814 4 F px 125 0.210461 5 F pz
98 0.180781 4 F px 153 0.174058 6 F py
96 0.166300 4 F pz 129 0.166707 5 F pz
90 0.150883 4 F px
Vector 22 Occ=2.000000D+00 E=-5.089191D-01
MO Center= 8.8D-02, -3.4D-01, 6.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.200960 1 C s 96 0.191009 4 F pz
153 -0.183734 6 F py 72 -0.180432 3 C s
183 0.171561 7 F pz 182 -0.164539 7 F py
157 -0.156693 6 F py 124 -0.155769 5 F py
100 0.153707 4 F pz
Vector 23 Occ=2.000000D+00 E=-4.817689D-01
MO Center= -2.0D-01, -6.7D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.259273 4 F pz 94 0.240096 4 F px
100 -0.229325 4 F pz 98 0.206595 4 F px
92 -0.181037 4 F pz 124 -0.179671 5 F py
90 0.166813 4 F px 153 -0.163691 6 F py
128 -0.154409 5 F py
Vector 24 Occ=2.000000D+00 E=-4.804452D-01
MO Center= -5.2D-01, 1.5D-02, 7.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.289881 6 F pz 123 0.255063 5 F px
158 0.252569 6 F pz 127 0.221695 5 F px
150 0.201601 6 F pz 119 0.177216 5 F px
124 0.155236 5 F py
Vector 25 Occ=2.000000D+00 E=-4.574548D-01
MO Center= -5.2D-01, -2.9D-01, 8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.264027 6 F py 157 0.236156 6 F py
94 -0.213208 4 F px 123 0.207866 5 F px
98 -0.191116 4 F px 127 0.186272 5 F px
149 0.183942 6 F py 124 -0.177902 5 F py
128 -0.159572 5 F py 96 -0.158258 4 F pz
Vector 26 Occ=2.000000D+00 E=-4.439673D-01
MO Center= 2.7D-01, 8.7D-02, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220836 7 F pz 187 0.192225 7 F pz
182 -0.183063 7 F py 186 -0.158426 7 F py
179 0.154045 7 F pz 125 -0.153194 5 F pz
Vector 27 Occ=2.000000D+00 E=-4.332681D-01
MO Center= 4.9D-01, 6.9D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248781 2 O px 40 0.201098 2 O px
181 -0.194293 7 F px 38 0.185966 2 O pz
185 -0.170223 7 F px 32 0.168305 2 O px
42 0.150367 2 O pz
Vector 28 Occ=2.000000D+00 E=-3.680501D-01
MO Center= 3.0D-01, 8.9D-01, -9.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.289900 2 O pz 42 0.249003 2 O pz
36 -0.240216 2 O px 40 -0.204454 2 O px
34 0.199935 2 O pz 32 -0.165743 2 O px
Vector 29 Occ=0.000000D+00 E=-8.818872D-02
MO Center= 3.2D-01, 5.3D-01, -7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.368046 1 C px 7 0.282070 1 C px
13 0.275191 1 C pz 40 -0.233828 2 O px
9 0.210830 1 C pz 36 -0.205298 2 O px
3 0.179877 1 C px 42 -0.174825 2 O pz
12 0.156491 1 C py 69 0.155685 3 C px
Vector 30 Occ=0.000000D+00 E=-2.875405D-03
MO Center= 5.1D-01, -1.2D-01, -6.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.419799 3 C s 14 1.374667 1 C s
72 1.349839 3 C s 43 -1.069386 2 O s
10 1.060907 1 C s 188 -0.762908 7 F s
101 -0.704443 4 F s 130 -0.573698 5 F s
159 -0.571778 6 F s 64 -0.367525 3 C s
Vector 31 Occ=0.000000D+00 E= 2.872669D-02
MO Center= -6.2D-01, -1.8D-01, 9.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.558943 3 C s 14 2.092693 1 C s
75 1.365885 3 C pz 72 -1.149769 3 C s
10 -1.091471 1 C s 17 1.093930 1 C pz
130 -0.952915 5 F s 159 -0.954877 6 F s
73 -0.854533 3 C px 15 -0.775381 1 C px
Vector 32 Occ=0.000000D+00 E= 3.753500D-02
MO Center= 2.4D-02, 3.0D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.686359 2 O s 72 -1.375280 3 C s
16 -1.063899 1 C py 74 -1.039082 3 C py
10 -1.019390 1 C s 101 -0.866858 4 F s
17 0.685769 1 C pz 14 0.626550 1 C s
75 0.540598 3 C pz 68 0.491286 3 C s
Vector 33 Occ=0.000000D+00 E= 4.419125D-02
MO Center= 7.6D-02, -9.5D-03, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.835864 3 C px 130 -0.753645 5 F s
159 0.742758 6 F s 75 0.623972 3 C pz
15 0.458167 1 C px 74 0.353586 3 C py
17 0.346780 1 C pz 69 0.260787 3 C px
71 0.195838 3 C pz 16 0.194449 1 C py
Vector 34 Occ=0.000000D+00 E= 7.521309D-02
MO Center= 7.5D-01, 5.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.331498 3 C s 14 7.149144 1 C s
17 3.572237 1 C pz 15 -2.085591 1 C px
16 -1.362738 1 C py 73 -0.629408 3 C px
75 0.628585 3 C pz 46 -0.475203 2 O pz
74 0.371961 3 C py 44 0.354031 2 O px
Vector 35 Occ=0.000000D+00 E= 8.091165D-02
MO Center= 1.6D-01, 3.0D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.024355 3 C px 15 1.925818 1 C px
75 -1.556436 3 C pz 17 1.449871 1 C pz
74 -0.913887 3 C py 16 0.883018 1 C py
130 0.708415 5 F s 159 -0.694785 6 F s
44 -0.297473 2 O px 69 -0.289325 3 C px
Vector 36 Occ=0.000000D+00 E= 8.100811D-02
MO Center= 3.4D-02, 2.4D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.034756 1 C py 74 -2.348974 3 C py
43 -1.834761 2 O s 73 1.747475 3 C px
72 1.531732 3 C s 15 -1.370905 1 C px
101 -1.049870 4 F s 188 1.044873 7 F s
75 -0.920579 3 C pz 14 -0.765335 1 C s
Vector 37 Occ=0.000000D+00 E= 9.467299D-02
MO Center= -2.5D-01, -4.3D-01, 5.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.239865 3 C s 14 9.518082 1 C s
75 3.484590 3 C pz 68 -2.290284 3 C s
73 -2.141674 3 C px 10 1.683100 1 C s
17 1.515930 1 C pz 15 -1.078542 1 C px
74 -1.079964 3 C py 130 0.997225 5 F s
Vector 38 Occ=0.000000D+00 E= 1.130026D-01
MO Center= -2.7D-01, 1.8D-01, 2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.816662 3 C s 14 20.643083 1 C s
75 5.466474 3 C pz 17 5.243656 1 C pz
68 -3.530083 3 C s 15 -3.100077 1 C px
74 -3.035775 3 C py 73 -2.796137 3 C px
16 -1.923825 1 C py 101 1.318432 4 F s
Vector 39 Occ=0.000000D+00 E= 1.449977D-01
MO Center= -2.9D-01, -1.1D-01, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.224771 3 C px 71 0.916141 3 C pz
160 0.844981 6 F px 73 -0.649425 3 C px
126 -0.646554 5 F s 155 0.641560 6 F s
133 0.632748 5 F pz 130 -0.585685 5 F s
132 0.587485 5 F py 159 0.585016 6 F s
Vector 40 Occ=0.000000D+00 E= 1.583998D-01
MO Center= 6.2D-02, 1.2D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.805961 1 C s 72 -15.018572 3 C s
17 3.965218 1 C pz 75 3.490557 3 C pz
43 -2.700873 2 O s 15 -2.175220 1 C px
73 -2.052983 3 C px 16 -1.851324 1 C py
74 -1.313374 3 C py 71 -1.194720 3 C pz
Vector 41 Occ=0.000000D+00 E= 1.683050D-01
MO Center= 5.4D-01, 3.2D-01, -9.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.171261 1 C s 14 -2.935929 1 C s
72 2.055539 3 C s 45 1.249979 2 O py
39 -0.963055 2 O s 68 0.926259 3 C s
190 -0.728703 7 F py 13 -0.668666 1 C pz
189 0.584567 7 F px 17 -0.542620 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.769308D-01
MO Center= -1.2D-01, -1.9D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.900879 3 C s 14 23.160182 1 C s
75 5.389000 3 C pz 17 5.102177 1 C pz
73 -3.091796 3 C px 15 -2.914511 1 C px
74 -2.197221 3 C py 16 -2.109537 1 C py
43 -1.724646 2 O s 68 1.218101 3 C s
Vector 43 Occ=0.000000D+00 E= 1.887548D-01
MO Center= 1.3D-01, 2.8D-01, -3.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.752130 2 O px 46 0.563921 2 O pz
189 -0.478278 7 F px 160 0.427406 6 F px
15 -0.396090 1 C px 191 -0.346204 7 F pz
132 0.326385 5 F py 17 -0.309047 1 C pz
73 0.308954 3 C px 40 -0.302059 2 O px
Vector 44 Occ=0.000000D+00 E= 2.050012D-01
MO Center= -3.5D-01, 7.5D-01, 7.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.238958 1 C s 43 -3.772726 2 O s
68 2.670317 3 C s 14 2.631599 1 C s
45 1.585443 2 O py 130 -1.558843 5 F s
159 -1.527007 6 F s 188 -1.355536 7 F s
70 1.174093 3 C py 46 -1.058017 2 O pz
Vector 45 Occ=0.000000D+00 E= 2.195375D-01
MO Center= 1.2D-01, 3.8D-01, -3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.579325 3 C s 72 4.304942 3 C s
14 -3.839684 1 C s 16 1.942516 1 C py
130 -1.746922 5 F s 159 -1.743333 6 F s
17 -1.598461 1 C pz 10 -1.563486 1 C s
46 1.476876 2 O pz 45 -1.336412 2 O py
Vector 46 Occ=0.000000D+00 E= 2.262663D-01
MO Center= -3.1D-01, -5.5D-01, 7.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.901365 3 C s 14 5.710488 1 C s
72 -3.668659 3 C s 101 -3.595131 4 F s
64 -2.561432 3 C s 130 -2.496462 5 F s
159 -2.493624 6 F s 103 -1.998475 4 F py
17 1.609908 1 C pz 75 1.460768 3 C pz
Vector 47 Occ=0.000000D+00 E= 2.423743D-01
MO Center= -1.6D-01, 3.5D-01, -1.2D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.191609 6 F s 130 1.139524 5 F s
44 1.130131 2 O px 15 -1.022911 1 C px
160 -1.027742 6 F px 133 -0.859683 5 F pz
46 0.830069 2 O pz 69 -0.833407 3 C px
17 -0.733237 1 C pz 71 -0.607625 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.530506D-01
MO Center= 5.7D-01, 3.8D-01, -9.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.660740 2 O s 10 -3.259431 1 C s
68 3.100743 3 C s 72 -2.177650 3 C s
188 1.705819 7 F s 17 1.314877 1 C pz
39 -0.938626 2 O s 45 -0.828866 2 O py
15 -0.760583 1 C px 75 0.698996 3 C pz
Vector 49 Occ=0.000000D+00 E= 2.660496D-01
MO Center= -3.3D-01, 3.1D-01, 2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.993116 6 F pz 133 0.942414 5 F pz
44 0.757527 2 O px 131 -0.647205 5 F px
160 0.581106 6 F px 46 0.542847 2 O pz
189 0.527769 7 F px 15 -0.424550 1 C px
191 0.356885 7 F pz 45 0.298646 2 O py
Vector 50 Occ=0.000000D+00 E= 2.838996D-01
MO Center= 4.0D-01, 7.7D-01, -9.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.084840 2 O s 72 -3.117667 3 C s
16 -2.474175 1 C py 12 -1.776416 1 C py
17 1.557153 1 C pz 68 -1.511652 3 C s
188 -1.301481 7 F s 13 1.134680 1 C pz
191 -1.089472 7 F pz 75 1.031724 3 C pz
Vector 51 Occ=0.000000D+00 E= 2.875389D-01
MO Center= -6.4D-02, 1.8D-01, -2.6D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.261305 1 C px 161 1.161863 6 F py
132 -1.046667 5 F py 189 -1.014870 7 F px
17 0.850987 1 C pz 191 -0.677746 7 F pz
73 -0.562052 3 C px 133 0.518718 5 F pz
16 0.438990 1 C py 102 -0.435403 4 F px
Vector 52 Occ=0.000000D+00 E= 2.922390D-01
MO Center= 9.1D-01, -6.0D-01, -9.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.135360 3 C s 14 -3.769010 1 C s
101 -3.548560 4 F s 68 3.078608 3 C s
15 1.915121 1 C px 17 -1.749467 1 C pz
190 1.755479 7 F py 16 -1.711924 1 C py
45 1.605003 2 O py 10 -1.392199 1 C s
Vector 53 Occ=0.000000D+00 E= 3.068412D-01
MO Center= 7.9D-03, 3.6D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.950706 7 F s 10 -3.313575 1 C s
159 -2.122462 6 F s 68 2.003816 3 C s
130 -1.990267 5 F s 74 1.847458 3 C py
190 1.831743 7 F py 43 -1.554897 2 O s
45 1.163444 2 O py 16 -1.109884 1 C py
Vector 54 Occ=0.000000D+00 E= 3.125783D-01
MO Center= -1.2D-01, -2.1D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.037862 5 F s 159 -1.843163 6 F s
131 1.292167 5 F px 73 -1.133844 3 C px
161 1.011763 6 F py 162 0.963330 6 F pz
75 -0.884389 3 C pz 189 0.791005 7 F px
69 -0.775508 3 C px 71 -0.601246 3 C pz
Vector 55 Occ=0.000000D+00 E= 3.155931D-01
MO Center= -9.8D-02, -4.6D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.077934 3 C s 14 2.763892 1 C s
17 2.490913 1 C pz 72 -2.204081 3 C s
75 -1.737869 3 C pz 15 -1.548101 1 C px
104 1.418658 4 F pz 43 -1.321799 2 O s
73 1.237899 3 C px 46 -1.188021 2 O pz
Vector 56 Occ=0.000000D+00 E= 3.317376D-01
MO Center= 1.6D-01, -9.1D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.246461 3 C s 72 -2.906208 3 C s
74 2.850543 3 C py 16 -2.421086 1 C py
15 1.838430 1 C px 73 -1.627416 3 C px
103 -1.614812 4 F py 43 1.480389 2 O s
101 1.321150 4 F s 104 1.109255 4 F pz
Vector 57 Occ=0.000000D+00 E= 3.321234D-01
MO Center= -2.8D-01, -5.6D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.608583 3 C px 75 2.052063 3 C pz
159 2.002410 6 F s 15 -1.911351 1 C px
130 -1.902334 5 F s 17 -1.569598 1 C pz
102 -1.485294 4 F px 74 1.361345 3 C py
16 -1.037595 1 C py 104 -1.009442 4 F pz
Vector 58 Occ=0.000000D+00 E= 3.412401D-01
MO Center= -2.8D-01, 1.7D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.731301 3 C s 10 -3.213869 1 C s
72 -3.101224 3 C s 14 1.751011 1 C s
188 1.746524 7 F s 46 1.408072 2 O pz
133 1.399689 5 F pz 74 -1.246296 3 C py
190 1.206482 7 F py 64 -1.080213 3 C s
Vector 59 Occ=0.000000D+00 E= 3.661934D-01
MO Center= -2.0D-01, 6.0D-02, 2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.841792 3 C s 188 -4.749839 7 F s
14 -3.745713 1 C s 68 -2.920676 3 C s
10 2.334235 1 C s 43 1.930478 2 O s
74 1.897778 3 C py 132 -1.613185 5 F py
189 1.568401 7 F px 12 -1.450889 1 C py
Vector 60 Occ=0.000000D+00 E= 3.821480D-01
MO Center= 8.3D-02, 8.3D-02, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.353520 3 C s 14 15.181168 1 C s
10 10.569510 1 C s 68 -7.532249 3 C s
43 -5.820262 2 O s 130 4.778729 5 F s
159 4.654215 6 F s 75 3.945462 3 C pz
17 3.366943 1 C pz 6 -2.452400 1 C s
Vector 61 Occ=0.000000D+00 E= 3.926600D-01
MO Center= -7.0D-01, 2.3D-01, 8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.562784 6 F s 130 5.411869 5 F s
160 -3.000352 6 F px 133 -2.186197 5 F pz
131 -1.742019 5 F px 132 -1.649079 5 F py
69 -1.599358 3 C px 162 -1.283536 6 F pz
155 1.260652 6 F s 126 -1.236747 5 F s
Vector 62 Occ=0.000000D+00 E= 4.285684D-01
MO Center= 4.4D-01, -1.6D-01, -5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.428049 3 C s 14 20.007419 1 C s
10 -6.214703 1 C s 101 5.606521 4 F s
17 4.998909 1 C pz 75 4.908509 3 C pz
188 -3.888908 7 F s 16 -3.248563 1 C py
73 -2.950256 3 C px 43 2.814144 2 O s
Vector 63 Occ=0.000000D+00 E= 4.837463D-01
MO Center= 1.7D-01, -2.2D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.641106 1 C s 72 -9.451806 3 C s
10 7.492198 1 C s 101 6.723047 4 F s
43 -4.583283 2 O s 68 -4.346811 3 C s
103 3.211840 4 F py 188 -2.913418 7 F s
17 2.247682 1 C pz 75 2.069068 3 C pz
Vector 64 Occ=0.000000D+00 E= 5.131605D-01
MO Center= 2.6D-01, -5.1D-02, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.722233 1 C s 72 8.447543 3 C s
14 -7.712888 1 C s 188 -5.423548 7 F s
6 -5.262661 1 C s 68 -3.629648 3 C s
12 -2.949320 1 C py 27 -2.933555 1 C dyy
29 -2.581898 1 C dzz 24 -2.557241 1 C dxx
center of mass
--------------
x = -0.00404517 y = -0.02404942 z = 0.01907611
moments of inertia (a.u.)
------------------
754.451432353948 5.031667519709 177.808492837783
5.031667519709 738.281327973423 78.890349280240
177.808492837783 78.890349280240 606.537932614325
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.048499 -0.018876 -0.018876 0.086250
1 0 1 0 -0.284027 -0.127926 -0.127926 -0.028174
1 0 0 1 0.094579 0.096728 0.096728 -0.098877
2 2 0 0 -27.117109 -83.691762 -83.691762 140.266415
2 1 1 0 0.351236 0.928956 0.928956 -1.506677
2 1 0 1 0.798793 43.052584 43.052584 -85.306375
2 0 2 0 -29.212325 -90.063888 -90.063888 150.915450
2 0 1 1 1.139300 20.812576 20.812576 -40.485852
2 0 0 2 -28.086388 -120.598376 -120.598376 213.110363
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.801064 0.706672 -1.474669 0.000002 0.000454 -0.000267
2 O 0.550646 2.752194 -2.297974 0.000035 -0.000491 0.000253
3 C -0.561012 -0.295773 0.918388 0.000121 -0.000037 -0.000140
4 F 0.039963 -2.683920 1.437758 -0.000062 0.000015 0.000086
5 F 0.072753 1.150415 2.891219 0.000065 0.000063 0.000134
6 F -3.058469 -0.142586 0.568270 -0.000159 -0.000040 -0.000033
7 F 2.305838 -1.047366 -2.494736 -0.000002 0.000036 -0.000033
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.18 | 136.11 |
----------------------------------------
| WALL | 0.36 | 274.64 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -550.99314667 -5.9D-06 0.00055 0.00013 0.00202 0.00452 5528.1
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 1.17433 -0.00055
2 Stretch 1 3 1.55067 0.00005
3 Stretch 1 7 1.33679 -0.00001
4 Stretch 3 4 1.33182 -0.00001
5 Stretch 3 5 1.33717 0.00016
6 Stretch 3 6 1.33698 0.00016
7 Bend 1 3 4 112.46639 0.00009
8 Bend 1 3 5 108.97889 -0.00001
9 Bend 1 3 6 108.99956 -0.00001
10 Bend 2 1 3 124.46114 -0.00007
11 Bend 2 1 7 123.87793 0.00000
12 Bend 3 1 7 111.66092 0.00006
13 Bend 4 3 5 108.78778 -0.00005
14 Bend 4 3 6 108.79419 -0.00005
15 Bend 5 3 6 108.74845 0.00001
16 Torsion 2 1 3 4 179.60494 0.00000
17 Torsion 2 1 3 5 -59.68006 0.00000
18 Torsion 2 1 3 6 58.86771 0.00001
19 Torsion 4 3 1 7 -0.43044 0.00000
20 Torsion 5 3 1 7 120.28456 -0.00000
21 Torsion 6 3 1 7 -121.16768 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 2725.7
Time prior to 1st pass: 2725.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254322
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -550.9931455124 -8.86D+02 1.94D-05 1.26D-05 2770.6
d= 0,ls=0.0,diis 2 -550.9931454197 9.27D-08 1.00D-05 1.60D-05 2815.0
d= 0,ls=0.0,diis 3 -550.9931463842 -9.64D-07 4.03D-06 4.39D-06 2856.9
Total DFT energy = -550.993146384151
One electron energy = -1427.210132149141
Coulomb energy = 602.851934739100
Exchange-Corr. energy = -61.274757529384
Nuclear repulsion energy = 334.639808555274
Numeric. integr. density = 56.000001044208
Total iterative time = 131.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.040096D+01
MO Center= 4.2D-01, 3.7D-01, -7.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565221 1 C s 2 0.453331 1 C s
Vector 8 Occ=2.000000D+00 E=-1.368417D+00
MO Center= -4.4D-01, -2.9D-01, 7.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.300169 4 F s 122 0.288295 5 F s
151 0.288485 6 F s 97 0.225542 4 F s
126 0.215239 5 F s 155 0.215361 6 F s
64 0.213017 3 C s
Vector 9 Occ=2.000000D+00 E=-1.307278D+00
MO Center= 1.0D+00, -3.5D-01, -1.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.540664 7 F s 184 0.380139 7 F s
176 -0.178919 7 F s
Vector 10 Occ=2.000000D+00 E=-1.278294D+00
MO Center= -2.4D-01, -7.5D-01, 7.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.476474 4 F s 97 0.322099 4 F s
151 -0.240592 6 F s 122 -0.231016 5 F s
155 -0.165332 6 F s 126 -0.158896 5 F s
89 -0.156667 4 F s
Vector 11 Occ=2.000000D+00 E=-1.277517D+00
MO Center= -7.1D-01, 2.1D-01, 8.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.418660 5 F s 151 -0.412959 6 F s
126 0.279108 5 F s 155 -0.275117 6 F s
Vector 12 Occ=2.000000D+00 E=-1.140056D+00
MO Center= 3.6D-01, 1.0D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.480022 2 O s 39 0.288954 2 O s
6 0.197801 1 C s 31 -0.163585 2 O s
Vector 13 Occ=2.000000D+00 E=-8.007843D-01
MO Center= -8.1D-02, -8.7D-02, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395303 3 C s 6 0.231718 1 C s
Vector 14 Occ=2.000000D+00 E=-6.990616D-01
MO Center= -4.0D-02, -2.0D-01, 1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.232040 1 C s 64 -0.198926 3 C s
72 0.160825 3 C s 67 -0.152283 3 C pz
Vector 15 Occ=2.000000D+00 E=-6.536058D-01
MO Center= 1.9D-01, -4.9D-01, 2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.213754 4 F py 66 -0.188963 3 C py
182 0.162113 7 F py 99 0.152178 4 F py
Vector 16 Occ=2.000000D+00 E=-6.470851D-01
MO Center= -6.0D-01, 4.7D-02, 7.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.232225 6 F px 125 0.185494 5 F pz
65 -0.182814 3 C px 156 0.164619 6 F px
148 0.160608 6 F px 124 0.156964 5 F py
Vector 17 Occ=2.000000D+00 E=-6.358309D-01
MO Center= 1.7D-01, -3.6D-01, -2.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.192021 7 F py 95 -0.166204 4 F py
Vector 18 Occ=2.000000D+00 E=-5.534339D-01
MO Center= 7.5D-01, -1.4D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.251312 7 F px 185 0.213631 7 F px
183 0.186622 7 F pz 177 0.174706 7 F px
187 0.158671 7 F pz 7 0.154006 1 C px
Vector 19 Occ=2.000000D+00 E=-5.476102D-01
MO Center= 4.3D-01, 9.0D-01, -1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263528 2 O s 37 0.252899 2 O py
39 0.253586 2 O s 33 0.183634 2 O py
183 0.176827 7 F pz 41 0.166111 2 O py
8 -0.164850 1 C py 6 -0.152860 1 C s
Vector 20 Occ=2.000000D+00 E=-5.172333D-01
MO Center= -4.0D-01, 2.5D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.228089 5 F px 154 -0.210373 6 F pz
127 0.192662 5 F px 158 -0.177425 6 F pz
119 0.159203 5 F px
Vector 21 Occ=2.000000D+00 E=-5.167559D-01
MO Center= -3.8D-01, -4.6D-01, 7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.216878 4 F px 125 0.210512 5 F pz
98 0.180834 4 F px 153 0.174127 6 F py
96 0.166341 4 F pz 129 0.166722 5 F pz
90 0.150927 4 F px
Vector 22 Occ=2.000000D+00 E=-5.089150D-01
MO Center= 9.0D-02, -3.4D-01, 6.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.200705 1 C s 96 0.189945 4 F pz
153 -0.183596 6 F py 72 -0.180140 3 C s
183 0.171880 7 F pz 182 -0.165103 7 F py
124 -0.155859 5 F py 157 -0.156585 6 F py
100 0.152817 4 F pz
Vector 23 Occ=2.000000D+00 E=-4.818326D-01
MO Center= -2.0D-01, -6.7D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.259872 4 F pz 94 0.240314 4 F px
100 -0.229803 4 F pz 98 0.206764 4 F px
92 -0.181450 4 F pz 124 -0.179271 5 F py
90 0.166965 4 F px 153 -0.163393 6 F py
128 -0.154054 5 F py
Vector 24 Occ=2.000000D+00 E=-4.805100D-01
MO Center= -5.2D-01, 1.5D-02, 7.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.289816 6 F pz 123 0.254838 5 F px
158 0.252507 6 F pz 127 0.221488 5 F px
150 0.201552 6 F pz 119 0.177054 5 F px
124 0.155562 5 F py
Vector 25 Occ=2.000000D+00 E=-4.575186D-01
MO Center= -5.2D-01, -2.9D-01, 8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.264008 6 F py 157 0.236139 6 F py
94 -0.213072 4 F px 123 0.208168 5 F px
98 -0.190996 4 F px 127 0.186540 5 F px
149 0.183924 6 F py 124 -0.177706 5 F py
128 -0.159399 5 F py 96 -0.158157 4 F pz
Vector 26 Occ=2.000000D+00 E=-4.439419D-01
MO Center= 2.7D-01, 8.8D-02, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220834 7 F pz 187 0.192216 7 F pz
182 -0.182725 7 F py 186 -0.158156 7 F py
179 0.154045 7 F pz 125 -0.153173 5 F pz
Vector 27 Occ=2.000000D+00 E=-4.330929D-01
MO Center= 4.9D-01, 7.0D-01, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248893 2 O px 40 0.201234 2 O px
181 -0.194031 7 F px 38 0.186049 2 O pz
185 -0.170000 7 F px 32 0.168383 2 O px
42 0.150469 2 O pz
Vector 28 Occ=2.000000D+00 E=-3.678952D-01
MO Center= 3.0D-01, 8.9D-01, -9.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.289919 2 O pz 42 0.249072 2 O pz
36 -0.240388 2 O px 40 -0.204634 2 O px
34 0.199945 2 O pz 32 -0.165862 2 O px
Vector 29 Occ=0.000000D+00 E=-8.827308D-02
MO Center= 3.2D-01, 5.3D-01, -7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.367934 1 C px 7 0.282104 1 C px
13 0.275113 1 C pz 40 -0.233811 2 O px
9 0.210857 1 C pz 36 -0.205330 2 O px
3 0.179916 1 C px 42 -0.174815 2 O pz
12 0.156475 1 C py 69 0.155500 3 C px
Vector 30 Occ=0.000000D+00 E=-2.882286D-03
MO Center= 5.1D-01, -1.2D-01, -6.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.422291 3 C s 14 1.374465 1 C s
72 1.350244 3 C s 43 -1.068555 2 O s
10 1.059267 1 C s 188 -0.762675 7 F s
101 -0.704913 4 F s 130 -0.574429 5 F s
159 -0.572498 6 F s 64 -0.367773 3 C s
Vector 31 Occ=0.000000D+00 E= 2.872449D-02
MO Center= -6.2D-01, -1.8D-01, 9.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.558031 3 C s 14 2.095400 1 C s
75 1.367567 3 C pz 72 -1.155631 3 C s
10 -1.092850 1 C s 17 1.095224 1 C pz
130 -0.952156 5 F s 159 -0.954100 6 F s
73 -0.855307 3 C px 15 -0.775750 1 C px
Vector 32 Occ=0.000000D+00 E= 3.755895D-02
MO Center= 2.3D-02, 3.0D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.686263 2 O s 72 -1.369845 3 C s
16 -1.063119 1 C py 74 -1.039330 3 C py
10 -1.017941 1 C s 101 -0.866898 4 F s
17 0.683440 1 C pz 14 0.620113 1 C s
75 0.538033 3 C pz 68 0.489375 3 C s
Vector 33 Occ=0.000000D+00 E= 4.418645D-02
MO Center= 7.5D-02, -1.0D-02, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.836868 3 C px 130 -0.754420 5 F s
159 0.743468 6 F s 75 0.624743 3 C pz
15 0.457297 1 C px 74 0.354072 3 C py
17 0.346167 1 C pz 69 0.261255 3 C px
71 0.196215 3 C pz 16 0.194124 1 C py
Vector 34 Occ=0.000000D+00 E= 7.523233D-02
MO Center= 7.5D-01, 5.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.327911 3 C s 14 7.144339 1 C s
17 3.572827 1 C pz 15 -2.085045 1 C px
16 -1.364672 1 C py 73 -0.628204 3 C px
75 0.626689 3 C pz 46 -0.475099 2 O pz
74 0.372038 3 C py 44 0.354150 2 O px
Vector 35 Occ=0.000000D+00 E= 8.091450D-02
MO Center= 1.6D-01, 3.0D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.024890 3 C px 15 1.926929 1 C px
75 -1.555773 3 C pz 17 1.449988 1 C pz
74 -0.912640 3 C py 16 0.881707 1 C py
130 0.707994 5 F s 159 -0.694607 6 F s
44 -0.297657 2 O px 69 -0.289410 3 C px
Vector 36 Occ=0.000000D+00 E= 8.101450D-02
MO Center= 3.3D-02, 2.4D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.035041 1 C py 74 -2.349346 3 C py
43 -1.832631 2 O s 73 1.748691 3 C px
72 1.537889 3 C s 15 -1.369874 1 C px
101 -1.050540 4 F s 188 1.044388 7 F s
75 -0.924361 3 C pz 14 -0.771269 1 C s
Vector 37 Occ=0.000000D+00 E= 9.474759D-02
MO Center= -2.5D-01, -4.3D-01, 5.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.309677 3 C s 14 9.582699 1 C s
75 3.498872 3 C pz 68 -2.301441 3 C s
73 -2.147223 3 C px 10 1.686682 1 C s
17 1.534504 1 C pz 15 -1.091580 1 C px
74 -1.091767 3 C py 130 1.002372 5 F s
Vector 38 Occ=0.000000D+00 E= 1.130464D-01
MO Center= -2.7D-01, 1.8D-01, 2.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.805670 3 C s 14 20.633896 1 C s
75 5.461050 3 C pz 17 5.242788 1 C pz
68 -3.531385 3 C s 15 -3.097881 1 C px
74 -3.031226 3 C py 73 -2.793858 3 C px
16 -1.927499 1 C py 101 1.320994 4 F s
Vector 39 Occ=0.000000D+00 E= 1.450823D-01
MO Center= -2.9D-01, -1.1D-01, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.225892 3 C px 71 0.916888 3 C pz
160 0.846390 6 F px 73 -0.649161 3 C px
126 -0.647054 5 F s 155 0.642036 6 F s
133 0.633793 5 F pz 130 -0.587376 5 F s
132 0.588429 5 F py 159 0.586960 6 F s
Vector 40 Occ=0.000000D+00 E= 1.583863D-01
MO Center= 6.0D-02, 1.2D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.778143 1 C s 72 -14.988261 3 C s
17 3.959008 1 C pz 75 3.484075 3 C pz
43 -2.698271 2 O s 15 -2.172656 1 C px
73 -2.049172 3 C px 16 -1.846346 1 C py
74 -1.310730 3 C py 71 -1.195209 3 C pz
Vector 41 Occ=0.000000D+00 E= 1.683350D-01
MO Center= 5.4D-01, 3.2D-01, -9.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.163750 1 C s 14 -2.928431 1 C s
72 2.046414 3 C s 45 1.247425 2 O py
39 -0.963211 2 O s 68 0.933423 3 C s
190 -0.729263 7 F py 13 -0.668111 1 C pz
189 0.584602 7 F px 17 -0.539777 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.769955D-01
MO Center= -1.2D-01, -1.9D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.916725 3 C s 14 23.181068 1 C s
75 5.392288 3 C pz 17 5.107398 1 C pz
73 -3.093694 3 C px 15 -2.917615 1 C px
74 -2.198370 3 C py 16 -2.111199 1 C py
43 -1.729184 2 O s 68 1.227050 3 C s
Vector 43 Occ=0.000000D+00 E= 1.887970D-01
MO Center= 1.3D-01, 2.8D-01, -3.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.751125 2 O px 46 0.563258 2 O pz
189 -0.478566 7 F px 160 0.426325 6 F px
15 -0.395970 1 C px 191 -0.346179 7 F pz
132 0.325702 5 F py 17 -0.308689 1 C pz
73 0.310184 3 C px 40 -0.301838 2 O px
Vector 44 Occ=0.000000D+00 E= 2.049717D-01
MO Center= -3.5D-01, 7.5D-01, 7.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.235256 1 C s 43 -3.765043 2 O s
68 2.670226 3 C s 14 2.608324 1 C s
45 1.583444 2 O py 130 -1.560773 5 F s
159 -1.528457 6 F s 188 -1.357518 7 F s
70 1.177985 3 C py 46 -1.055719 2 O pz
Vector 45 Occ=0.000000D+00 E= 2.195338D-01
MO Center= 1.2D-01, 3.8D-01, -3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.570554 3 C s 72 4.300986 3 C s
14 -3.845922 1 C s 16 1.943184 1 C py
130 -1.744083 5 F s 159 -1.740658 6 F s
17 -1.598579 1 C pz 10 -1.575555 1 C s
46 1.478169 2 O pz 45 -1.340770 2 O py
Vector 46 Occ=0.000000D+00 E= 2.262381D-01
MO Center= -3.1D-01, -5.5D-01, 7.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.914035 3 C s 14 5.698458 1 C s
72 -3.655877 3 C s 101 -3.597518 4 F s
64 -2.564963 3 C s 130 -2.500602 5 F s
159 -2.497686 6 F s 103 -1.997264 4 F py
17 1.607319 1 C pz 75 1.459273 3 C pz
Vector 47 Occ=0.000000D+00 E= 2.423800D-01
MO Center= -1.6D-01, 3.5D-01, -2.3D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.194927 6 F s 130 1.142456 5 F s
44 1.130236 2 O px 160 -1.028212 6 F px
15 -1.022649 1 C px 133 -0.859979 5 F pz
69 -0.834589 3 C px 46 0.829804 2 O pz
17 -0.732459 1 C pz 71 -0.608355 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.530267D-01
MO Center= 5.7D-01, 3.8D-01, -9.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.653473 2 O s 10 -3.257261 1 C s
68 3.081476 3 C s 72 -2.185574 3 C s
188 1.709002 7 F s 17 1.315955 1 C pz
39 -0.941108 2 O s 45 -0.825604 2 O py
15 -0.759595 1 C px 75 0.697466 3 C pz
Vector 49 Occ=0.000000D+00 E= 2.660454D-01
MO Center= -3.4D-01, 3.1D-01, 2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.993711 6 F pz 133 0.942382 5 F pz
44 0.757671 2 O px 131 -0.647469 5 F px
160 0.580508 6 F px 46 0.542852 2 O pz
189 0.527031 7 F px 15 -0.424260 1 C px
191 0.356105 7 F pz 45 0.298604 2 O py
Vector 50 Occ=0.000000D+00 E= 2.839383D-01
MO Center= 4.0D-01, 7.7D-01, -9.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.086629 2 O s 72 -3.134059 3 C s
16 -2.467412 1 C py 12 -1.777549 1 C py
17 1.562109 1 C pz 68 -1.521224 3 C s
188 -1.294447 7 F s 13 1.136746 1 C pz
191 -1.091311 7 F pz 75 1.039812 3 C pz
Vector 51 Occ=0.000000D+00 E= 2.875114D-01
MO Center= -6.5D-02, 1.8D-01, -1.9D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.261606 1 C px 161 1.162061 6 F py
132 -1.046835 5 F py 189 -1.014889 7 F px
17 0.850179 1 C pz 191 -0.677141 7 F pz
73 -0.560961 3 C px 133 0.517434 5 F pz
16 0.438224 1 C py 102 -0.436471 4 F px
Vector 52 Occ=0.000000D+00 E= 2.922238D-01
MO Center= 9.1D-01, -6.0D-01, -9.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.127895 3 C s 14 -3.769445 1 C s
101 -3.547046 4 F s 68 3.073224 3 C s
15 1.916245 1 C px 17 -1.749978 1 C pz
190 1.753343 7 F py 16 -1.715614 1 C py
45 1.603034 2 O py 10 -1.393526 1 C s
Vector 53 Occ=0.000000D+00 E= 3.068515D-01
MO Center= 5.0D-03, 3.6D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.952239 7 F s 10 -3.321169 1 C s
159 -2.127439 6 F s 68 2.014478 3 C s
130 -1.993099 5 F s 74 1.849444 3 C py
190 1.833917 7 F py 43 -1.556577 2 O s
45 1.164729 2 O py 16 -1.110579 1 C py
Vector 54 Occ=0.000000D+00 E= 3.125686D-01
MO Center= -1.2D-01, -2.1D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.040380 5 F s 159 -1.842625 6 F s
131 1.292232 5 F px 73 -1.135764 3 C px
161 1.011724 6 F py 162 0.963978 6 F pz
75 -0.885986 3 C pz 189 0.791334 7 F px
69 -0.776426 3 C px 71 -0.602027 3 C pz
Vector 55 Occ=0.000000D+00 E= 3.156160D-01
MO Center= -9.5D-02, -4.6D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.079699 3 C s 14 2.785489 1 C s
17 2.498135 1 C pz 72 -2.230299 3 C s
75 -1.730223 3 C pz 15 -1.550934 1 C px
104 1.418567 4 F pz 43 -1.312123 2 O s
73 1.234444 3 C px 46 -1.187452 2 O pz
Vector 56 Occ=0.000000D+00 E= 3.317073D-01
MO Center= 1.6D-01, -9.1D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.245311 3 C s 72 -2.922639 3 C s
74 2.852289 3 C py 16 -2.426250 1 C py
15 1.829742 1 C px 73 -1.620864 3 C px
103 -1.617647 4 F py 43 1.483981 2 O s
101 1.318842 4 F s 104 1.107605 4 F pz
Vector 57 Occ=0.000000D+00 E= 3.321155D-01
MO Center= -2.7D-01, -5.6D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.612631 3 C px 75 2.051677 3 C pz
159 2.000723 6 F s 15 -1.918447 1 C px
130 -1.903087 5 F s 17 -1.567651 1 C pz
102 -1.485241 4 F px 74 1.351901 3 C py
16 -1.030621 1 C py 104 -1.012447 4 F pz
Vector 58 Occ=0.000000D+00 E= 3.412308D-01
MO Center= -2.8D-01, 1.6D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.736853 3 C s 10 -3.215549 1 C s
72 -3.052917 3 C s 188 1.743754 7 F s
14 1.710084 1 C s 46 1.407441 2 O pz
133 1.397975 5 F pz 74 -1.240069 3 C py
190 1.205774 7 F py 64 -1.081153 3 C s
Vector 59 Occ=0.000000D+00 E= 3.662173D-01
MO Center= -2.0D-01, 6.6D-02, 2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.925229 3 C s 188 -4.751023 7 F s
14 -3.818738 1 C s 68 -2.884926 3 C s
10 2.288582 1 C s 43 1.952286 2 O s
74 1.907531 3 C py 132 -1.609903 5 F py
189 1.565881 7 F px 12 -1.450429 1 C py
Vector 60 Occ=0.000000D+00 E= 3.821499D-01
MO Center= 8.6D-02, 7.7D-02, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.326760 3 C s 14 15.166177 1 C s
10 10.573940 1 C s 68 -7.550825 3 C s
43 -5.810636 2 O s 130 4.776483 5 F s
159 4.649354 6 F s 75 3.939428 3 C pz
17 3.366901 1 C pz 6 -2.452573 1 C s
Vector 61 Occ=0.000000D+00 E= 3.926319D-01
MO Center= -7.0D-01, 2.3D-01, 8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.567223 6 F s 130 5.413416 5 F s
160 -3.002012 6 F px 133 -2.186988 5 F pz
131 -1.742486 5 F px 132 -1.648784 5 F py
69 -1.600450 3 C px 162 -1.283315 6 F pz
155 1.260432 6 F s 126 -1.236141 5 F s
Vector 62 Occ=0.000000D+00 E= 4.285780D-01
MO Center= 4.4D-01, -1.6D-01, -5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.414466 3 C s 14 19.990182 1 C s
10 -6.213808 1 C s 101 5.601191 4 F s
17 4.994745 1 C pz 75 4.905790 3 C pz
188 -3.884587 7 F s 16 -3.247798 1 C py
73 -2.949277 3 C px 43 2.818881 2 O s
Vector 63 Occ=0.000000D+00 E= 4.835912D-01
MO Center= 1.7D-01, -2.2D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.706397 1 C s 72 -9.522036 3 C s
10 7.386186 1 C s 101 6.729641 4 F s
43 -4.566678 2 O s 68 -4.306497 3 C s
103 3.210814 4 F py 188 -2.914287 7 F s
17 2.262587 1 C pz 75 2.084119 3 C pz
Vector 64 Occ=0.000000D+00 E= 5.131124D-01
MO Center= 2.6D-01, -5.2D-02, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.758391 1 C s 72 8.408184 3 C s
14 -7.668957 1 C s 188 -5.442576 7 F s
6 -5.268955 1 C s 68 -3.646445 3 C s
12 -2.937934 1 C py 27 -2.937181 1 C dyy
29 -2.586539 1 C dzz 24 -2.560739 1 C dxx
center of mass
--------------
x = -0.00401826 y = -0.02407332 z = 0.01905815
moments of inertia (a.u.)
------------------
754.357152221938 5.123544336298 177.777849567953
5.123544336298 738.071925529872 78.854369858804
177.777849567953 78.854369858804 606.517578799832
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.047243 -0.020246 -0.020246 0.087734
1 0 1 0 -0.283336 -0.127060 -0.127060 -0.029216
1 0 0 1 0.095894 0.097999 0.097999 -0.100104
2 2 0 0 -27.116641 -83.675567 -83.675567 140.234494
2 1 1 0 0.351566 0.950577 0.950577 -1.549588
2 1 0 1 0.799185 43.045834 43.045834 -85.292482
2 0 2 0 -29.210278 -90.074704 -90.074704 150.939129
2 0 1 1 1.138423 20.804493 20.804493 -40.470563
2 0 0 2 -28.085626 -120.565457 -120.565457 213.045288
Line search:
step= 1.00 grad=-1.1D-06 hess= 1.4D-06 energy= -550.993146 mode=accept
new step= 1.00 predicted energy= -550.993146
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.42372546 0.37396786 -0.78013382
2 O 8.0000 0.29165794 1.45666787 -1.21665062
3 C 6.0000 -0.29704665 -0.15643539 0.48618412
4 F 9.0000 0.02183502 -1.42017700 0.75980340
5 F 9.0000 0.03815539 0.60864514 1.53002536
6 F 9.0000 -1.61839007 -0.07534473 0.30108623
7 F 9.0000 1.21985416 -0.55467875 -1.31936716
Atomic Mass
-----------
C 12.000000
O 15.994910
F 18.998400
Effective nuclear repulsion energy (a.u.) 334.6398085553
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0877340455 -0.0292156956 -0.1001040425
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 2862.6
Time prior to 1st pass: 2862.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254322
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -550.9931467690 -8.86D+02 1.22D-06 6.93D-08 2904.7
d= 0,ls=0.0,diis 2 -550.9931467536 1.54D-08 8.04D-07 2.00D-07 2946.9
Total DFT energy = -550.993146753589
One electron energy = -1427.210217784028
Coulomb energy = 602.851750224092
Exchange-Corr. energy = -61.274487748927
Nuclear repulsion energy = 334.639808555274
Numeric. integr. density = 56.000001039905
Total iterative time = 84.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.040090D+01
MO Center= 4.2D-01, 3.7D-01, -7.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565221 1 C s 2 0.453330 1 C s
Vector 8 Occ=2.000000D+00 E=-1.368415D+00
MO Center= -4.4D-01, -2.9D-01, 7.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.300114 4 F s 122 0.288326 5 F s
151 0.288513 6 F s 97 0.225507 4 F s
126 0.215260 5 F s 155 0.215380 6 F s
64 0.213022 3 C s
Vector 9 Occ=2.000000D+00 E=-1.307251D+00
MO Center= 1.0D+00, -3.5D-01, -1.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.540655 7 F s 184 0.380136 7 F s
176 -0.178916 7 F s
Vector 10 Occ=2.000000D+00 E=-1.278285D+00
MO Center= -2.4D-01, -7.5D-01, 7.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.476498 4 F s 97 0.322121 4 F s
151 -0.240523 6 F s 122 -0.231006 5 F s
155 -0.165282 6 F s 126 -0.158886 5 F s
89 -0.156676 4 F s
Vector 11 Occ=2.000000D+00 E=-1.277522D+00
MO Center= -7.1D-01, 2.1D-01, 8.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.418642 5 F s 151 -0.412977 6 F s
126 0.279094 5 F s 155 -0.275128 6 F s
Vector 12 Occ=2.000000D+00 E=-1.140029D+00
MO Center= 3.6D-01, 1.0D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.480025 2 O s 39 0.288960 2 O s
6 0.197796 1 C s 31 -0.163586 2 O s
Vector 13 Occ=2.000000D+00 E=-8.007767D-01
MO Center= -8.1D-02, -8.7D-02, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395320 3 C s 6 0.231698 1 C s
Vector 14 Occ=2.000000D+00 E=-6.990533D-01
MO Center= -4.0D-02, -2.0D-01, 1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.232031 1 C s 64 -0.198904 3 C s
72 0.160817 3 C s 67 -0.152308 3 C pz
Vector 15 Occ=2.000000D+00 E=-6.535926D-01
MO Center= 1.9D-01, -4.9D-01, 2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.213805 4 F py 66 -0.189012 3 C py
182 0.162038 7 F py 99 0.152216 4 F py
Vector 16 Occ=2.000000D+00 E=-6.470858D-01
MO Center= -6.0D-01, 4.8D-02, 7.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.232231 6 F px 125 0.185499 5 F pz
65 -0.182817 3 C px 156 0.164624 6 F px
148 0.160613 6 F px 124 0.156968 5 F py
Vector 17 Occ=2.000000D+00 E=-6.358187D-01
MO Center= 1.7D-01, -3.6D-01, -2.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.192089 7 F py 95 -0.166135 4 F py
Vector 18 Occ=2.000000D+00 E=-5.534122D-01
MO Center= 7.5D-01, -1.4D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.251296 7 F px 185 0.213621 7 F px
183 0.186607 7 F pz 177 0.174695 7 F px
187 0.158661 7 F pz 7 0.154008 1 C px
Vector 19 Occ=2.000000D+00 E=-5.475968D-01
MO Center= 4.3D-01, 9.0D-01, -1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263516 2 O s 37 0.252907 2 O py
39 0.253583 2 O s 33 0.183638 2 O py
183 0.176809 7 F pz 41 0.166118 2 O py
8 -0.164857 1 C py 6 -0.152852 1 C s
Vector 20 Occ=2.000000D+00 E=-5.172302D-01
MO Center= -4.0D-01, 2.5D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.228121 5 F px 154 -0.210370 6 F pz
127 0.192688 5 F px 158 -0.177420 6 F pz
119 0.159226 5 F px
Vector 21 Occ=2.000000D+00 E=-5.167499D-01
MO Center= -3.8D-01, -4.6D-01, 7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.216847 4 F px 125 0.210546 5 F pz
98 0.180807 4 F px 153 0.174182 6 F py
96 0.166300 4 F pz 129 0.166751 5 F pz
90 0.150905 4 F px
Vector 22 Occ=2.000000D+00 E=-5.089022D-01
MO Center= 9.0D-02, -3.4D-01, 6.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.200706 1 C s 96 0.189841 4 F pz
153 -0.183585 6 F py 72 -0.180139 3 C s
183 0.171902 7 F pz 182 -0.165145 7 F py
124 -0.155875 5 F py 157 -0.156578 6 F py
100 0.152731 4 F pz
Vector 23 Occ=2.000000D+00 E=-4.818209D-01
MO Center= -2.0D-01, -6.7D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.259917 4 F pz 94 0.240349 4 F px
100 -0.229842 4 F pz 98 0.206796 4 F px
92 -0.181481 4 F pz 124 -0.179222 5 F py
90 0.166989 4 F px 153 -0.163343 6 F py
128 -0.154013 5 F py
Vector 24 Occ=2.000000D+00 E=-4.805083D-01
MO Center= -5.2D-01, 1.5D-02, 7.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.289829 6 F pz 123 0.254882 5 F px
158 0.252520 6 F pz 127 0.221528 5 F px
150 0.201561 6 F pz 119 0.177086 5 F px
124 0.155529 5 F py
Vector 25 Occ=2.000000D+00 E=-4.575145D-01
MO Center= -5.2D-01, -2.9D-01, 8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.263989 6 F py 157 0.236123 6 F py
94 -0.213127 4 F px 123 0.208112 5 F px
98 -0.191045 4 F px 127 0.186492 5 F px
149 0.183910 6 F py 124 -0.177717 5 F py
128 -0.159408 5 F py 96 -0.158197 4 F pz
Vector 26 Occ=2.000000D+00 E=-4.439278D-01
MO Center= 2.7D-01, 8.8D-02, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220866 7 F pz 187 0.192246 7 F pz
182 -0.182749 7 F py 186 -0.158180 7 F py
179 0.154067 7 F pz 125 -0.153154 5 F pz
Vector 27 Occ=2.000000D+00 E=-4.330742D-01
MO Center= 4.9D-01, 7.0D-01, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248893 2 O px 40 0.201239 2 O px
181 -0.194046 7 F px 38 0.186049 2 O pz
185 -0.170016 7 F px 32 0.168383 2 O px
42 0.150473 2 O pz
Vector 28 Occ=2.000000D+00 E=-3.678815D-01
MO Center= 3.0D-01, 8.9D-01, -9.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.289917 2 O pz 42 0.249077 2 O pz
36 -0.240391 2 O px 40 -0.204640 2 O px
34 0.199944 2 O pz 32 -0.165863 2 O px
Vector 29 Occ=0.000000D+00 E=-8.825666D-02
MO Center= 3.2D-01, 5.3D-01, -7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.367943 1 C px 7 0.282094 1 C px
13 0.275119 1 C pz 40 -0.233810 2 O px
9 0.210849 1 C pz 36 -0.205323 2 O px
3 0.179909 1 C px 42 -0.174814 2 O pz
12 0.156479 1 C py 69 0.155517 3 C px
Vector 30 Occ=0.000000D+00 E=-2.878801D-03
MO Center= 5.1D-01, -1.2D-01, -6.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.422441 3 C s 14 1.374367 1 C s
72 1.350478 3 C s 43 -1.068662 2 O s
10 1.059254 1 C s 188 -0.762651 7 F s
101 -0.704929 4 F s 130 -0.574490 5 F s
159 -0.572558 6 F s 64 -0.367788 3 C s
Vector 31 Occ=0.000000D+00 E= 2.872659D-02
MO Center= -6.2D-01, -1.8D-01, 9.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.557920 3 C s 14 2.095638 1 C s
75 1.367633 3 C pz 72 -1.156043 3 C s
10 -1.092858 1 C s 17 1.095365 1 C pz
130 -0.952143 5 F s 159 -0.954087 6 F s
73 -0.855391 3 C px 15 -0.775813 1 C px
Vector 32 Occ=0.000000D+00 E= 3.756020D-02
MO Center= 2.3D-02, 3.0D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.686259 2 O s 72 -1.370090 3 C s
16 -1.063199 1 C py 74 -1.039355 3 C py
10 -1.017934 1 C s 101 -0.866937 4 F s
17 0.683506 1 C pz 14 0.620520 1 C s
75 0.538163 3 C pz 68 0.489456 3 C s
Vector 33 Occ=0.000000D+00 E= 4.418894D-02
MO Center= 7.5D-02, -1.0D-02, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.836860 3 C px 130 -0.754426 5 F s
159 0.743475 6 F s 75 0.624732 3 C pz
15 0.457313 1 C px 74 0.354072 3 C py
17 0.346175 1 C pz 69 0.261255 3 C px
71 0.196215 3 C pz 16 0.194132 1 C py
Vector 34 Occ=0.000000D+00 E= 7.523520D-02
MO Center= 7.5D-01, 5.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.326939 3 C s 14 7.143555 1 C s
17 3.572696 1 C pz 15 -2.084965 1 C px
16 -1.364624 1 C py 73 -0.627926 3 C px
75 0.626268 3 C pz 46 -0.475099 2 O pz
74 0.372116 3 C py 44 0.354146 2 O px
Vector 35 Occ=0.000000D+00 E= 8.091583D-02
MO Center= 1.6D-01, 3.0D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.024830 3 C px 15 1.926875 1 C px
75 -1.555817 3 C pz 17 1.449994 1 C pz
74 -0.912751 3 C py 16 0.881844 1 C py
130 0.708009 5 F s 159 -0.694599 6 F s
44 -0.297652 2 O px 69 -0.289401 3 C px
Vector 36 Occ=0.000000D+00 E= 8.101520D-02
MO Center= 3.3D-02, 2.4D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.034976 1 C py 74 -2.349477 3 C py
43 -1.832683 2 O s 73 1.748577 3 C px
72 1.536934 3 C s 15 -1.370062 1 C px
101 -1.050503 4 F s 188 1.044417 7 F s
75 -0.923924 3 C pz 14 -0.770379 1 C s
Vector 37 Occ=0.000000D+00 E= 9.475023D-02
MO Center= -2.5D-01, -4.3D-01, 5.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.310202 3 C s 14 9.583335 1 C s
75 3.498884 3 C pz 68 -2.301363 3 C s
73 -2.147378 3 C px 10 1.686650 1 C s
17 1.534835 1 C pz 15 -1.091656 1 C px
74 -1.091417 3 C py 130 1.002284 5 F s
Vector 38 Occ=0.000000D+00 E= 1.130500D-01
MO Center= -2.7D-01, 1.8D-01, 2.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.808130 3 C s 14 20.636332 1 C s
75 5.461641 3 C pz 17 5.243332 1 C pz
68 -3.531603 3 C s 15 -3.098205 1 C px
74 -3.031393 3 C py 73 -2.794229 3 C px
16 -1.927688 1 C py 101 1.321195 4 F s
Vector 39 Occ=0.000000D+00 E= 1.450812D-01
MO Center= -2.9D-01, -1.1D-01, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.225868 3 C px 71 0.916877 3 C pz
160 0.846375 6 F px 73 -0.649159 3 C px
126 -0.647040 5 F s 155 0.642018 6 F s
133 0.633784 5 F pz 130 -0.587368 5 F s
132 0.588419 5 F py 159 0.586960 6 F s
Vector 40 Occ=0.000000D+00 E= 1.583880D-01
MO Center= 6.0D-02, 1.2D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.771836 1 C s 72 -14.981823 3 C s
17 3.957565 1 C pz 75 3.482605 3 C pz
43 -2.697943 2 O s 15 -2.171786 1 C px
73 -2.048318 3 C px 16 -1.845856 1 C py
74 -1.310168 3 C py 71 -1.195258 3 C pz
Vector 41 Occ=0.000000D+00 E= 1.683382D-01
MO Center= 5.4D-01, 3.2D-01, -9.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.164214 1 C s 14 -2.922846 1 C s
72 2.040105 3 C s 45 1.247450 2 O py
39 -0.963133 2 O s 68 0.932837 3 C s
190 -0.729251 7 F py 13 -0.667909 1 C pz
189 0.584590 7 F px 17 -0.538522 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.769966D-01
MO Center= -1.2D-01, -1.9D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.919120 3 C s 14 23.184285 1 C s
75 5.392806 3 C pz 17 5.108024 1 C pz
73 -3.094031 3 C px 15 -2.918001 1 C px
74 -2.198485 3 C py 16 -2.111380 1 C py
43 -1.729931 2 O s 68 1.227395 3 C s
Vector 43 Occ=0.000000D+00 E= 1.887996D-01
MO Center= 1.3D-01, 2.8D-01, -3.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.751163 2 O px 46 0.563290 2 O pz
189 -0.478541 7 F px 160 0.426336 6 F px
15 -0.396043 1 C px 191 -0.346163 7 F pz
132 0.325730 5 F py 17 -0.308694 1 C pz
73 0.310143 3 C px 40 -0.301849 2 O px
Vector 44 Occ=0.000000D+00 E= 2.049725D-01
MO Center= -3.5D-01, 7.5D-01, 7.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.235489 1 C s 43 -3.765020 2 O s
68 2.669868 3 C s 14 2.607590 1 C s
45 1.583548 2 O py 130 -1.560738 5 F s
159 -1.528426 6 F s 188 -1.357331 7 F s
70 1.177881 3 C py 46 -1.055850 2 O pz
Vector 45 Occ=0.000000D+00 E= 2.195378D-01
MO Center= 1.2D-01, 3.8D-01, -3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.573572 3 C s 72 4.300935 3 C s
14 -3.845128 1 C s 16 1.943249 1 C py
130 -1.744924 5 F s 159 -1.741496 6 F s
17 -1.598449 1 C pz 10 -1.574870 1 C s
46 1.478058 2 O pz 45 -1.340758 2 O py
Vector 46 Occ=0.000000D+00 E= 2.262420D-01
MO Center= -3.1D-01, -5.5D-01, 7.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.912373 3 C s 14 5.699573 1 C s
72 -3.657336 3 C s 101 -3.597444 4 F s
64 -2.564620 3 C s 130 -2.500121 5 F s
159 -2.497203 6 F s 103 -1.997316 4 F py
17 1.607909 1 C pz 75 1.459515 3 C pz
Vector 47 Occ=0.000000D+00 E= 2.423818D-01
MO Center= -1.6D-01, 3.5D-01, -2.3D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.194886 6 F s 130 1.142419 5 F s
44 1.130254 2 O px 160 -1.028222 6 F px
15 -1.022690 1 C px 133 -0.859979 5 F pz
69 -0.834569 3 C px 46 0.829823 2 O pz
17 -0.732500 1 C pz 71 -0.608344 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.530330D-01
MO Center= 5.7D-01, 3.8D-01, -9.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.654434 2 O s 10 -3.257417 1 C s
68 3.080808 3 C s 72 -2.185192 3 C s
188 1.708798 7 F s 17 1.315876 1 C pz
39 -0.940942 2 O s 45 -0.825763 2 O py
15 -0.759544 1 C px 75 0.697342 3 C pz
Vector 49 Occ=0.000000D+00 E= 2.660471D-01
MO Center= -3.4D-01, 3.1D-01, 2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.993749 6 F pz 133 0.942425 5 F pz
44 0.757610 2 O px 131 -0.647478 5 F px
160 0.580518 6 F px 46 0.542808 2 O pz
189 0.526963 7 F px 15 -0.424149 1 C px
191 0.356060 7 F pz 45 0.298582 2 O py
Vector 50 Occ=0.000000D+00 E= 2.839412D-01
MO Center= 4.0D-01, 7.7D-01, -9.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.086233 2 O s 72 -3.133498 3 C s
16 -2.467990 1 C py 12 -1.777284 1 C py
17 1.561679 1 C pz 68 -1.520827 3 C s
188 -1.294806 7 F s 13 1.136655 1 C pz
191 -1.091072 7 F pz 75 1.039773 3 C pz
Vector 51 Occ=0.000000D+00 E= 2.875132D-01
MO Center= -6.4D-02, 1.8D-01, -1.9D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.261540 1 C px 161 1.162061 6 F py
132 -1.046820 5 F py 189 -1.014896 7 F px
17 0.850142 1 C pz 191 -0.677142 7 F pz
73 -0.560911 3 C px 133 0.517414 5 F pz
16 0.438273 1 C py 102 -0.436514 4 F px
Vector 52 Occ=0.000000D+00 E= 2.922294D-01
MO Center= 9.1D-01, -6.0D-01, -9.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.129370 3 C s 14 -3.770452 1 C s
101 -3.547041 4 F s 68 3.074056 3 C s
15 1.916402 1 C px 17 -1.750560 1 C pz
190 1.753513 7 F py 16 -1.714887 1 C py
45 1.602960 2 O py 10 -1.394420 1 C s
Vector 53 Occ=0.000000D+00 E= 3.068533D-01
MO Center= 4.9D-03, 3.6D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.952022 7 F s 10 -3.320968 1 C s
159 -2.127383 6 F s 68 2.013637 3 C s
130 -1.993100 5 F s 74 1.849531 3 C py
190 1.833666 7 F py 43 -1.556192 2 O s
45 1.164509 2 O py 16 -1.110523 1 C py
Vector 54 Occ=0.000000D+00 E= 3.125708D-01
MO Center= -1.2D-01, -2.1D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.040411 5 F s 159 -1.842715 6 F s
131 1.292237 5 F px 73 -1.135929 3 C px
161 1.011689 6 F py 162 0.963994 6 F pz
75 -0.886112 3 C pz 189 0.791318 7 F px
69 -0.776444 3 C px 71 -0.602051 3 C pz
Vector 55 Occ=0.000000D+00 E= 3.156196D-01
MO Center= -9.5D-02, -4.6D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.080287 3 C s 14 2.785102 1 C s
17 2.498018 1 C pz 72 -2.229793 3 C s
75 -1.730266 3 C pz 15 -1.550856 1 C px
104 1.418553 4 F pz 43 -1.312241 2 O s
73 1.234514 3 C px 46 -1.187351 2 O pz
Vector 56 Occ=0.000000D+00 E= 3.317104D-01
MO Center= 1.6D-01, -9.1D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.245953 3 C s 72 -2.922500 3 C s
74 2.851989 3 C py 16 -2.425933 1 C py
15 1.830021 1 C px 73 -1.621088 3 C px
103 -1.617627 4 F py 43 1.484040 2 O s
101 1.318661 4 F s 104 1.107758 4 F pz
Vector 57 Occ=0.000000D+00 E= 3.321181D-01
MO Center= -2.7D-01, -5.6D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.612315 3 C px 75 2.051620 3 C pz
159 2.000781 6 F s 15 -1.918194 1 C px
130 -1.902991 5 F s 17 -1.567788 1 C pz
102 -1.485229 4 F px 74 1.352311 3 C py
16 -1.031003 1 C py 104 -1.012271 4 F pz
Vector 58 Occ=0.000000D+00 E= 3.412330D-01
MO Center= -2.8D-01, 1.6D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.736386 3 C s 10 -3.215779 1 C s
72 -3.052380 3 C s 188 1.743883 7 F s
14 1.709869 1 C s 46 1.407401 2 O pz
133 1.397877 5 F pz 74 -1.240248 3 C py
190 1.205797 7 F py 64 -1.081051 3 C s
Vector 59 Occ=0.000000D+00 E= 3.662201D-01
MO Center= -2.0D-01, 6.7D-02, 2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.927656 3 C s 188 -4.751105 7 F s
14 -3.821023 1 C s 68 -2.884007 3 C s
10 2.287723 1 C s 43 1.953001 2 O s
74 1.907776 3 C py 132 -1.609836 5 F py
189 1.565834 7 F px 12 -1.450481 1 C py
Vector 60 Occ=0.000000D+00 E= 3.821520D-01
MO Center= 8.6D-02, 7.7D-02, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.326534 3 C s 14 15.166051 1 C s
10 10.573918 1 C s 68 -7.550953 3 C s
43 -5.810304 2 O s 130 4.776446 5 F s
159 4.649324 6 F s 75 3.939383 3 C pz
17 3.366939 1 C pz 6 -2.452545 1 C s
Vector 61 Occ=0.000000D+00 E= 3.926335D-01
MO Center= -7.0D-01, 2.3D-01, 8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.567230 6 F s 130 5.413427 5 F s
160 -3.002036 6 F px 133 -2.187005 5 F pz
131 -1.742470 5 F px 132 -1.648809 5 F py
69 -1.600444 3 C px 162 -1.283306 6 F pz
155 1.260433 6 F s 126 -1.236143 5 F s
Vector 62 Occ=0.000000D+00 E= 4.285862D-01
MO Center= 4.4D-01, -1.6D-01, -5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.414391 3 C s 14 19.990252 1 C s
10 -6.213928 1 C s 101 5.601496 4 F s
17 4.994725 1 C pz 75 4.905766 3 C pz
188 -3.884834 7 F s 16 -3.247692 1 C py
73 -2.949227 3 C px 43 2.818801 2 O s
Vector 63 Occ=0.000000D+00 E= 4.836010D-01
MO Center= 1.7D-01, -2.2D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.704607 1 C s 72 -9.520077 3 C s
10 7.388809 1 C s 101 6.729540 4 F s
43 -4.566986 2 O s 68 -4.307040 3 C s
103 3.210818 4 F py 188 -2.914659 7 F s
17 2.262180 1 C pz 75 2.083650 3 C pz
Vector 64 Occ=0.000000D+00 E= 5.131174D-01
MO Center= 2.6D-01, -5.2D-02, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.757441 1 C s 72 8.408971 3 C s
14 -7.669967 1 C s 188 -5.442149 7 F s
6 -5.268812 1 C s 68 -3.646604 3 C s
12 -2.938161 1 C py 27 -2.937116 1 C dyy
29 -2.586455 1 C dzz 24 -2.560659 1 C dxx
center of mass
--------------
x = -0.00401826 y = -0.02407332 z = 0.01905815
moments of inertia (a.u.)
------------------
754.357152221938 5.123544336298 177.777849567953
5.123544336298 738.071925529872 78.854369858804
177.777849567953 78.854369858804 606.517578799832
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.047314 -0.020210 -0.020210 0.087734
1 0 1 0 -0.283482 -0.127133 -0.127133 -0.029216
1 0 0 1 0.095879 0.097991 0.097991 -0.100104
2 2 0 0 -27.116735 -83.675614 -83.675614 140.234494
2 1 1 0 0.351523 0.950556 0.950556 -1.549588
2 1 0 1 0.799195 43.045839 43.045839 -85.292482
2 0 2 0 -29.210629 -90.074879 -90.074879 150.939129
2 0 1 1 1.138623 20.804593 20.804593 -40.470563
2 0 0 2 -28.085878 -120.565583 -120.565583 213.045288
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800725 0.706697 -1.474239 0.000068 -0.000488 0.000176
2 O 0.551154 2.752703 -2.299136 -0.000032 0.000392 -0.000158
3 C -0.561337 -0.295620 0.918755 -0.000017 -0.000107 0.000087
4 F 0.041262 -2.683745 1.435820 0.000023 0.000105 -0.000079
5 F 0.072103 1.150173 2.891329 -0.000029 0.000007 -0.000066
6 F -3.058314 -0.142381 0.568970 0.000058 0.000032 -0.000005
7 F 2.305190 -1.048191 -2.493242 -0.000071 0.000060 0.000045
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.19 | 133.05 |
----------------------------------------
| WALL | 0.38 | 271.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -550.99314675 -8.5D-08 0.00042 0.00010 0.00076 0.00194 6306.2
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 1.17483 0.00042
2 Stretch 1 3 1.55061 -0.00008
3 Stretch 1 7 1.33678 -0.00010
4 Stretch 3 4 1.33176 -0.00011
5 Stretch 3 5 1.33690 -0.00006
6 Stretch 3 6 1.33671 -0.00005
7 Bend 1 3 4 112.40033 -0.00006
8 Bend 1 3 5 108.98596 -0.00001
9 Bend 1 3 6 109.00508 -0.00001
10 Bend 2 1 3 124.50073 0.00001
11 Bend 2 1 7 123.86797 0.00000
12 Bend 3 1 7 111.63129 -0.00001
13 Bend 4 3 5 108.81986 0.00004
14 Bend 4 3 6 108.82672 0.00004
15 Bend 5 3 6 108.73851 0.00000
16 Torsion 2 1 3 4 179.60034 0.00000
17 Torsion 2 1 3 5 -59.68206 0.00001
18 Torsion 2 1 3 6 58.86102 -0.00000
19 Torsion 4 3 1 7 -0.43446 0.00000
20 Torsion 5 3 1 7 120.28313 0.00001
21 Torsion 6 3 1 7 -121.17379 -0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 3107.5
Time prior to 1st pass: 3107.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254322
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -550.9931468204 -8.86D+02 5.86D-06 1.11D-06 3152.4
d= 0,ls=0.0,diis 2 -550.9931469744 -1.54D-07 1.80D-06 2.59D-07 3197.1
Total DFT energy = -550.993146974407
One electron energy = -1427.188599677186
Coulomb energy = 602.841581573784
Exchange-Corr. energy = -61.274586956850
Nuclear repulsion energy = 334.628458085845
Numeric. integr. density = 56.000001166111
Total iterative time = 89.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.040092D+01
MO Center= 4.2D-01, 3.7D-01, -7.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565220 1 C s 2 0.453330 1 C s
Vector 8 Occ=2.000000D+00 E=-1.368368D+00
MO Center= -4.4D-01, -2.9D-01, 7.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.299999 4 F s 122 0.288399 5 F s
151 0.288583 6 F s 97 0.225439 4 F s
126 0.215312 5 F s 155 0.215431 6 F s
64 0.213020 3 C s
Vector 9 Occ=2.000000D+00 E=-1.307224D+00
MO Center= 1.0D+00, -3.5D-01, -1.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.540681 7 F s 184 0.380160 7 F s
176 -0.178924 7 F s
Vector 10 Occ=2.000000D+00 E=-1.278221D+00
MO Center= -2.4D-01, -7.5D-01, 7.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.476590 4 F s 97 0.322210 4 F s
151 -0.240654 6 F s 122 -0.230789 5 F s
155 -0.165379 6 F s 126 -0.158751 5 F s
89 -0.156707 4 F s
Vector 11 Occ=2.000000D+00 E=-1.277504D+00
MO Center= -7.1D-01, 2.1D-01, 8.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.418740 5 F s 151 -0.412881 6 F s
126 0.279163 5 F s 155 -0.275063 6 F s
Vector 12 Occ=2.000000D+00 E=-1.140156D+00
MO Center= 3.6D-01, 1.0D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.479962 2 O s 39 0.288890 2 O s
6 0.197811 1 C s 31 -0.163573 2 O s
Vector 13 Occ=2.000000D+00 E=-8.007661D-01
MO Center= -8.1D-02, -8.7D-02, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395376 3 C s 6 0.231676 1 C s
Vector 14 Occ=2.000000D+00 E=-6.990325D-01
MO Center= -4.0D-02, -2.0D-01, 1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.232077 1 C s 64 -0.198875 3 C s
72 0.160805 3 C s 67 -0.152307 3 C pz
Vector 15 Occ=2.000000D+00 E=-6.535716D-01
MO Center= 1.9D-01, -4.9D-01, 2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.213639 4 F py 66 -0.188867 3 C py
182 0.162218 7 F py 99 0.152107 4 F py
Vector 16 Occ=2.000000D+00 E=-6.470613D-01
MO Center= -6.0D-01, 4.8D-02, 7.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.232246 6 F px 125 0.185532 5 F pz
65 -0.182817 3 C px 156 0.164635 6 F px
148 0.160623 6 F px 124 0.156958 5 F py
Vector 17 Occ=2.000000D+00 E=-6.357887D-01
MO Center= 1.7D-01, -3.6D-01, -2.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.191881 7 F py 95 -0.166327 4 F py
Vector 18 Occ=2.000000D+00 E=-5.534240D-01
MO Center= 7.5D-01, -1.4D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.251221 7 F px 185 0.213557 7 F px
183 0.186556 7 F pz 177 0.174644 7 F px
187 0.158617 7 F pz 7 0.154038 1 C px
Vector 19 Occ=2.000000D+00 E=-5.475906D-01
MO Center= 4.3D-01, 9.0D-01, -1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263595 2 O s 37 0.253022 2 O py
39 0.253758 2 O s 33 0.183733 2 O py
183 0.176727 7 F pz 41 0.166154 2 O py
8 -0.164894 1 C py 6 -0.152906 1 C s
Vector 20 Occ=2.000000D+00 E=-5.172212D-01
MO Center= -4.0D-01, 2.5D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.228054 5 F px 154 -0.210470 6 F pz
127 0.192640 5 F px 158 -0.177517 6 F pz
119 0.159180 5 F px
Vector 21 Occ=2.000000D+00 E=-5.167350D-01
MO Center= -3.8D-01, -4.6D-01, 7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.216770 4 F px 125 0.210523 5 F pz
98 0.180742 4 F px 153 0.174242 6 F py
96 0.166256 4 F pz 129 0.166749 5 F pz
90 0.150852 4 F px
Vector 22 Occ=2.000000D+00 E=-5.089051D-01
MO Center= 8.9D-02, -3.4D-01, 6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.200732 1 C s 96 0.190142 4 F pz
153 -0.183792 6 F py 72 -0.180178 3 C s
183 0.171731 7 F pz 182 -0.164873 7 F py
157 -0.156753 6 F py 124 -0.155972 5 F py
100 0.152981 4 F pz
Vector 23 Occ=2.000000D+00 E=-4.817882D-01
MO Center= -2.0D-01, -6.7D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.259793 4 F pz 94 0.240377 4 F px
100 -0.229741 4 F pz 98 0.206832 4 F px
92 -0.181397 4 F pz 124 -0.179187 5 F py
90 0.167011 4 F px 153 -0.163327 6 F py
128 -0.153990 5 F py
Vector 24 Occ=2.000000D+00 E=-4.804940D-01
MO Center= -5.2D-01, 1.5D-02, 7.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.289834 6 F pz 123 0.255007 5 F px
158 0.252530 6 F pz 127 0.221640 5 F px
150 0.201565 6 F pz 119 0.177173 5 F px
124 0.155429 5 F py
Vector 25 Occ=2.000000D+00 E=-4.574952D-01
MO Center= -5.2D-01, -2.9D-01, 8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.263948 6 F py 157 0.236089 6 F py
94 -0.213262 4 F px 123 0.207941 5 F px
98 -0.191161 4 F px 127 0.186341 5 F px
149 0.183883 6 F py 124 -0.177784 5 F py
128 -0.159468 5 F py 96 -0.158295 4 F pz
Vector 26 Occ=2.000000D+00 E=-4.439583D-01
MO Center= 2.7D-01, 8.7D-02, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220880 7 F pz 187 0.192253 7 F pz
182 -0.182803 7 F py 186 -0.158218 7 F py
179 0.154078 7 F pz 125 -0.153145 5 F pz
Vector 27 Occ=2.000000D+00 E=-4.331323D-01
MO Center= 4.9D-01, 6.9D-01, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248827 2 O px 40 0.201172 2 O px
181 -0.194125 7 F px 38 0.186003 2 O pz
185 -0.170081 7 F px 32 0.168336 2 O px
42 0.150425 2 O pz
Vector 28 Occ=2.000000D+00 E=-3.679073D-01
MO Center= 3.0D-01, 8.9D-01, -9.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.289889 2 O pz 42 0.249043 2 O pz
36 -0.240353 2 O px 40 -0.204599 2 O px
34 0.199922 2 O pz 32 -0.165835 2 O px
Vector 29 Occ=0.000000D+00 E=-8.822467D-02
MO Center= 3.2D-01, 5.3D-01, -7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.367943 1 C px 7 0.282053 1 C px
13 0.275128 1 C pz 40 -0.233840 2 O px
9 0.210824 1 C pz 36 -0.205331 2 O px
3 0.179877 1 C px 42 -0.174841 2 O pz
12 0.156496 1 C py 69 0.155601 3 C px
Vector 30 Occ=0.000000D+00 E=-2.881521D-03
MO Center= 5.1D-01, -1.2D-01, -6.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.421061 3 C s 14 1.375008 1 C s
72 1.349517 3 C s 43 -1.068975 2 O s
10 1.060010 1 C s 188 -0.762692 7 F s
101 -0.704605 4 F s 130 -0.574137 5 F s
159 -0.572194 6 F s 64 -0.367681 3 C s
Vector 31 Occ=0.000000D+00 E= 2.872094D-02
MO Center= -6.2D-01, -1.8D-01, 9.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.558352 3 C s 14 2.092844 1 C s
75 1.366436 3 C pz 72 -1.151247 3 C s
10 -1.091838 1 C s 17 1.093918 1 C pz
130 -0.952687 5 F s 159 -0.954636 6 F s
73 -0.854882 3 C px 15 -0.775217 1 C px
Vector 32 Occ=0.000000D+00 E= 3.754453D-02
MO Center= 2.3D-02, 3.0D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.686052 2 O s 72 -1.372900 3 C s
16 -1.063259 1 C py 74 -1.039365 3 C py
10 -1.018756 1 C s 101 -0.867041 4 F s
17 0.685084 1 C pz 14 0.624013 1 C s
75 0.539758 3 C pz 68 0.491256 3 C s
Vector 33 Occ=0.000000D+00 E= 4.418749D-02
MO Center= 7.5D-02, -9.7D-03, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.836499 3 C px 130 -0.754208 5 F s
159 0.743205 6 F s 75 0.624449 3 C pz
15 0.457562 1 C px 74 0.353950 3 C py
17 0.346370 1 C pz 69 0.261098 3 C px
71 0.196103 3 C pz 16 0.194255 1 C py
Vector 34 Occ=0.000000D+00 E= 7.521487D-02
MO Center= 7.5D-01, 5.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.331851 3 C s 14 7.147958 1 C s
17 3.572639 1 C pz 15 -2.085645 1 C px
16 -1.362816 1 C py 73 -0.629435 3 C px
75 0.628746 3 C pz 46 -0.475237 2 O pz
74 0.371161 3 C py 44 0.354124 2 O px
Vector 35 Occ=0.000000D+00 E= 8.091432D-02
MO Center= 1.6D-01, 3.0D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.024042 3 C px 15 1.926142 1 C px
75 -1.556269 3 C pz 17 1.449851 1 C pz
74 -0.913900 3 C py 16 0.883271 1 C py
130 0.708268 5 F s 159 -0.694580 6 F s
44 -0.297637 2 O px 69 -0.289296 3 C px
Vector 36 Occ=0.000000D+00 E= 8.101283D-02
MO Center= 3.3D-02, 2.4D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.035157 1 C py 74 -2.348705 3 C py
43 -1.833607 2 O s 73 1.749128 3 C px
72 1.538282 3 C s 15 -1.370285 1 C px
101 -1.050292 4 F s 188 1.044601 7 F s
75 -0.922775 3 C pz 14 -0.771561 1 C s
Vector 37 Occ=0.000000D+00 E= 9.470285D-02
MO Center= -2.5D-01, -4.3D-01, 5.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.261246 3 C s 14 9.536713 1 C s
75 3.489069 3 C pz 68 -2.294622 3 C s
73 -2.142685 3 C px 10 1.686264 1 C s
17 1.520538 1 C pz 15 -1.082648 1 C px
74 -1.085129 3 C py 130 0.999675 5 F s
Vector 38 Occ=0.000000D+00 E= 1.129979D-01
MO Center= -2.7D-01, 1.8D-01, 2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.805787 3 C s 14 20.633273 1 C s
75 5.463085 3 C pz 17 5.242324 1 C pz
68 -3.531720 3 C s 15 -3.098475 1 C px
74 -3.033026 3 C py 73 -2.794576 3 C px
16 -1.925323 1 C py 101 1.319391 4 F s
Vector 39 Occ=0.000000D+00 E= 1.450526D-01
MO Center= -2.9D-01, -1.1D-01, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.225385 3 C px 71 0.916522 3 C pz
160 0.845821 6 F px 73 -0.649606 3 C px
126 -0.646902 5 F s 155 0.641863 6 F s
133 0.633399 5 F pz 130 -0.586569 5 F s
132 0.588001 5 F py 159 0.586168 6 F s
Vector 40 Occ=0.000000D+00 E= 1.583816D-01
MO Center= 6.1D-02, 1.2D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.803092 1 C s 72 -15.014662 3 C s
17 3.964709 1 C pz 75 3.489863 3 C pz
43 -2.700271 2 O s 15 -2.175634 1 C px
73 -2.052605 3 C px 16 -1.849348 1 C py
74 -1.312841 3 C py 71 -1.194948 3 C pz
Vector 41 Occ=0.000000D+00 E= 1.683154D-01
MO Center= 5.4D-01, 3.2D-01, -9.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.163319 1 C s 14 -2.987367 1 C s
72 2.109805 3 C s 45 1.247690 2 O py
39 -0.963640 2 O s 68 0.932104 3 C s
190 -0.728831 7 F py 13 -0.669054 1 C pz
189 0.584500 7 F px 17 -0.553457 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.769527D-01
MO Center= -1.2D-01, -1.9D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.904049 3 C s 14 23.162136 1 C s
75 5.390056 3 C pz 17 5.103872 1 C pz
73 -3.092061 3 C px 15 -2.915006 1 C px
74 -2.198323 3 C py 16 -2.111143 1 C py
43 -1.724498 2 O s 68 1.222263 3 C s
Vector 43 Occ=0.000000D+00 E= 1.887853D-01
MO Center= 1.3D-01, 2.8D-01, -3.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.751309 2 O px 46 0.563428 2 O pz
189 -0.478580 7 F px 160 0.426853 6 F px
15 -0.395879 1 C px 191 -0.346180 7 F pz
132 0.326038 5 F py 17 -0.308632 1 C pz
73 0.309614 3 C px 40 -0.301876 2 O px
Vector 44 Occ=0.000000D+00 E= 2.049668D-01
MO Center= -3.5D-01, 7.5D-01, 7.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.235283 1 C s 43 -3.768384 2 O s
68 2.674493 3 C s 14 2.621159 1 C s
45 1.584014 2 O py 130 -1.561049 5 F s
159 -1.528555 6 F s 188 -1.356837 7 F s
70 1.176323 3 C py 46 -1.056484 2 O pz
Vector 45 Occ=0.000000D+00 E= 2.195290D-01
MO Center= 1.2D-01, 3.8D-01, -3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.557552 3 C s 72 4.307606 3 C s
14 -3.852819 1 C s 16 1.943785 1 C py
130 -1.741204 5 F s 159 -1.737737 6 F s
17 -1.601105 1 C pz 10 -1.575042 1 C s
46 1.478677 2 O pz 45 -1.339468 2 O py
Vector 46 Occ=0.000000D+00 E= 2.262410D-01
MO Center= -3.1D-01, -5.5D-01, 7.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.917831 3 C s 14 5.700540 1 C s
72 -3.656748 3 C s 101 -3.595726 4 F s
64 -2.565386 3 C s 130 -2.501783 5 F s
159 -2.498825 6 F s 103 -1.997079 4 F py
17 1.606352 1 C pz 75 1.459292 3 C pz
Vector 47 Occ=0.000000D+00 E= 2.423764D-01
MO Center= -1.6D-01, 3.5D-01, -2.0D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.194442 6 F s 130 1.141570 5 F s
44 1.130235 2 O px 160 -1.028522 6 F px
15 -1.022986 1 C px 133 -0.860152 5 F pz
69 -0.834443 3 C px 46 0.829755 2 O pz
17 -0.732549 1 C pz 71 -0.608142 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.530288D-01
MO Center= 5.7D-01, 3.8D-01, -9.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.654148 2 O s 10 -3.257451 1 C s
68 3.090604 3 C s 72 -2.183426 3 C s
188 1.708293 7 F s 17 1.316241 1 C pz
39 -0.940908 2 O s 45 -0.826356 2 O py
15 -0.759973 1 C px 75 0.698096 3 C pz
Vector 49 Occ=0.000000D+00 E= 2.660411D-01
MO Center= -3.4D-01, 3.1D-01, 2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.993477 6 F pz 133 0.942438 5 F pz
44 0.757963 2 O px 131 -0.647245 5 F px
160 0.580669 6 F px 46 0.542974 2 O pz
189 0.527146 7 F px 15 -0.424579 1 C px
191 0.356011 7 F pz 45 0.298656 2 O py
Vector 50 Occ=0.000000D+00 E= 2.839074D-01
MO Center= 4.0D-01, 7.7D-01, -9.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.087521 2 O s 72 -3.127922 3 C s
16 -2.466765 1 C py 12 -1.777941 1 C py
17 1.560442 1 C pz 68 -1.519388 3 C s
188 -1.295437 7 F s 13 1.136203 1 C pz
191 -1.091226 7 F pz 75 1.037517 3 C pz
Vector 51 Occ=0.000000D+00 E= 2.875152D-01
MO Center= -6.4D-02, 1.8D-01, -2.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.262095 1 C px 161 1.162028 6 F py
132 -1.046507 5 F py 189 -1.015352 7 F px
17 0.850215 1 C pz 191 -0.677175 7 F pz
73 -0.561334 3 C px 133 0.517799 5 F pz
16 0.437697 1 C py 102 -0.436117 4 F px
Vector 52 Occ=0.000000D+00 E= 2.922229D-01
MO Center= 9.1D-01, -6.0D-01, -9.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.126474 3 C s 14 -3.766976 1 C s
101 -3.546966 4 F s 68 3.072716 3 C s
15 1.915250 1 C px 17 -1.748758 1 C pz
190 1.753644 7 F py 16 -1.716839 1 C py
45 1.603837 2 O py 10 -1.391379 1 C s
Vector 53 Occ=0.000000D+00 E= 3.068443D-01
MO Center= 6.0D-03, 3.6D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.951455 7 F s 10 -3.319108 1 C s
159 -2.126442 6 F s 68 2.012496 3 C s
130 -1.991688 5 F s 74 1.849037 3 C py
190 1.833704 7 F py 43 -1.556183 2 O s
45 1.164796 2 O py 16 -1.110997 1 C py
Vector 54 Occ=0.000000D+00 E= 3.125723D-01
MO Center= -1.2D-01, -2.1D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.040145 5 F s 159 -1.841609 6 F s
131 1.292065 5 F px 73 -1.134777 3 C px
161 1.011868 6 F py 162 0.964077 6 F pz
75 -0.885487 3 C pz 189 0.791679 7 F px
69 -0.775864 3 C px 71 -0.601775 3 C pz
Vector 55 Occ=0.000000D+00 E= 3.156108D-01
MO Center= -9.6D-02, -4.6D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.078470 3 C s 14 2.779753 1 C s
17 2.496548 1 C pz 72 -2.224385 3 C s
75 -1.732223 3 C pz 15 -1.550302 1 C px
104 1.418328 4 F pz 43 -1.313237 2 O s
73 1.235785 3 C px 46 -1.187512 2 O pz
Vector 56 Occ=0.000000D+00 E= 3.317242D-01
MO Center= 1.6D-01, -9.1D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.246338 3 C s 72 -2.920222 3 C s
74 2.849171 3 C py 16 -2.423347 1 C py
15 1.834992 1 C px 73 -1.627083 3 C px
103 -1.615651 4 F py 43 1.483283 2 O s
101 1.319298 4 F s 104 1.109643 4 F pz
Vector 57 Occ=0.000000D+00 E= 3.321222D-01
MO Center= -2.7D-01, -5.6D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.608798 3 C px 75 2.051981 3 C pz
159 2.002208 6 F s 15 -1.913449 1 C px
130 -1.902039 5 F s 17 -1.569164 1 C pz
102 -1.485114 4 F px 74 1.359194 3 C py
16 -1.036514 1 C py 104 -1.009671 4 F pz
Vector 58 Occ=0.000000D+00 E= 3.412292D-01
MO Center= -2.8D-01, 1.6D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.735937 3 C s 10 -3.217274 1 C s
72 -3.059564 3 C s 188 1.744451 7 F s
14 1.715846 1 C s 46 1.407844 2 O pz
133 1.398229 5 F pz 74 -1.241868 3 C py
190 1.205979 7 F py 64 -1.080771 3 C s
Vector 59 Occ=0.000000D+00 E= 3.662101D-01
MO Center= -2.0D-01, 6.5D-02, 2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.909711 3 C s 188 -4.750097 7 F s
14 -3.805811 1 C s 68 -2.891135 3 C s
10 2.295869 1 C s 43 1.949112 2 O s
74 1.905875 3 C py 132 -1.610563 5 F py
189 1.566203 7 F px 12 -1.450432 1 C py
Vector 60 Occ=0.000000D+00 E= 3.821456D-01
MO Center= 8.5D-02, 7.8D-02, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.331350 3 C s 14 15.168401 1 C s
10 10.573620 1 C s 68 -7.546390 3 C s
43 -5.812055 2 O s 130 4.777224 5 F s
159 4.649286 6 F s 75 3.940765 3 C pz
17 3.366867 1 C pz 6 -2.452644 1 C s
Vector 61 Occ=0.000000D+00 E= 3.926343D-01
MO Center= -7.0D-01, 2.3D-01, 8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.567004 6 F s 130 5.412233 5 F s
160 -3.001861 6 F px 133 -2.186449 5 F pz
131 -1.742463 5 F px 132 -1.648860 5 F py
69 -1.600375 3 C px 162 -1.283370 6 F pz
155 1.260500 6 F s 126 -1.236039 5 F s
Vector 62 Occ=0.000000D+00 E= 4.285758D-01
MO Center= 4.4D-01, -1.6D-01, -5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.419516 3 C s 14 19.996151 1 C s
10 -6.217259 1 C s 101 5.603625 4 F s
17 4.996456 1 C pz 75 4.907086 3 C pz
188 -3.885169 7 F s 16 -3.247939 1 C py
73 -2.949533 3 C px 43 2.818294 2 O s
Vector 63 Occ=0.000000D+00 E= 4.836693D-01
MO Center= 1.7D-01, -2.2D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.680929 1 C s 72 -9.494141 3 C s
10 7.428819 1 C s 101 6.726870 4 F s
43 -4.574903 2 O s 68 -4.317884 3 C s
103 3.210903 4 F py 188 -2.914976 7 F s
17 2.256572 1 C pz 75 2.077986 3 C pz
Vector 64 Occ=0.000000D+00 E= 5.131238D-01
MO Center= 2.6D-01, -5.2D-02, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.738639 1 C s 72 8.422031 3 C s
14 -7.685046 1 C s 188 -5.436031 7 F s
6 -5.265627 1 C s 68 -3.639657 3 C s
12 -2.943621 1 C py 27 -2.935407 1 C dyy
29 -2.584437 1 C dzz 24 -2.558917 1 C dxx
center of mass
--------------
x = -0.00402459 y = -0.02408478 z = 0.01907595
moments of inertia (a.u.)
------------------
754.426885591550 5.096337158521 177.808767524547
5.096337158521 738.175986742282 78.886229517554
177.808767524547 78.886229517554 606.544892868159
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.047241 -0.020077 -0.020077 0.087394
1 0 1 0 -0.282141 -0.126157 -0.126157 -0.029828
1 0 0 1 0.095226 0.097208 0.097208 -0.099189
2 2 0 0 -27.117651 -83.683361 -83.683361 140.249072
2 1 1 0 0.352371 0.944572 0.944572 -1.536774
2 1 0 1 0.799777 43.053428 43.053428 -85.307079
2 0 2 0 -29.208782 -90.073006 -90.073006 150.937230
2 0 1 1 1.136501 20.811018 20.811018 -40.485535
2 0 0 2 -28.085565 -120.582755 -120.582755 213.079945
Line search:
step= 1.00 grad=-3.3D-07 hess= 1.1D-07 energy= -550.993147 mode=accept
new step= 1.00 predicted energy= -550.993147
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.42376547 0.37407131 -0.78024770
2 O 8.0000 0.29161221 1.45658951 -1.21659512
3 C 6.0000 -0.29701152 -0.15640475 0.48611812
4 F 9.0000 0.02162303 -1.42026507 0.76010553
5 F 9.0000 0.03821954 0.60861183 1.53006809
6 F 9.0000 -1.61842248 -0.07538453 0.30107107
7 F 9.0000 1.22000500 -0.55457331 -1.31957249
Atomic Mass
-----------
C 12.000000
O 15.994910
F 18.998400
Effective nuclear repulsion energy (a.u.) 334.6284580858
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0873944950 -0.0298277925 -0.0991891561
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 3202.0
Time prior to 1st pass: 3202.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254322
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -550.9931469213 -8.86D+02 3.54D-06 4.04D-07 3246.8
d= 0,ls=0.0,diis 2 -550.9931467726 1.49D-07 2.46D-06 2.16D-06 3291.6
Total DFT energy = -550.993146772561
One electron energy = -1427.187932239676
Coulomb energy = 602.840947878774
Exchange-Corr. energy = -61.274620497504
Nuclear repulsion energy = 334.628458085845
Numeric. integr. density = 56.000001052786
Total iterative time = 89.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.040093D+01
MO Center= 4.2D-01, 3.7D-01, -7.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565220 1 C s 2 0.453330 1 C s
Vector 8 Occ=2.000000D+00 E=-1.368356D+00
MO Center= -4.4D-01, -2.9D-01, 7.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.299988 4 F s 122 0.288404 5 F s
151 0.288591 6 F s 97 0.225432 4 F s
126 0.215317 5 F s 155 0.215437 6 F s
64 0.213018 3 C s
Vector 9 Occ=2.000000D+00 E=-1.307200D+00
MO Center= 1.0D+00, -3.5D-01, -1.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.540657 7 F s 184 0.380147 7 F s
176 -0.178917 7 F s
Vector 10 Occ=2.000000D+00 E=-1.278209D+00
MO Center= -2.4D-01, -7.5D-01, 7.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.476594 4 F s 97 0.322215 4 F s
151 -0.240771 6 F s 122 -0.230648 5 F s
155 -0.165457 6 F s 126 -0.158656 5 F s
89 -0.156708 4 F s
Vector 11 Occ=2.000000D+00 E=-1.277495D+00
MO Center= -7.1D-01, 2.1D-01, 8.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.418813 5 F s 151 -0.412805 6 F s
126 0.279214 5 F s 155 -0.275012 6 F s
Vector 12 Occ=2.000000D+00 E=-1.140207D+00
MO Center= 3.6D-01, 1.0D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.479976 2 O s 39 0.288894 2 O s
6 0.197778 1 C s 31 -0.163576 2 O s
Vector 13 Occ=2.000000D+00 E=-8.007598D-01
MO Center= -8.1D-02, -8.7D-02, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395369 3 C s 6 0.231695 1 C s
Vector 14 Occ=2.000000D+00 E=-6.990216D-01
MO Center= -4.0D-02, -2.0D-01, 1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.232089 1 C s 64 -0.198881 3 C s
72 0.160806 3 C s 67 -0.152312 3 C pz
Vector 15 Occ=2.000000D+00 E=-6.535600D-01
MO Center= 1.9D-01, -4.9D-01, 2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.213640 4 F py 66 -0.188865 3 C py
182 0.162205 7 F py 99 0.152109 4 F py
Vector 16 Occ=2.000000D+00 E=-6.470514D-01
MO Center= -6.0D-01, 4.8D-02, 7.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.232247 6 F px 125 0.185534 5 F pz
65 -0.182816 3 C px 156 0.164636 6 F px
148 0.160623 6 F px 124 0.156956 5 F py
Vector 17 Occ=2.000000D+00 E=-6.357767D-01
MO Center= 1.7D-01, -3.6D-01, -2.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.191876 7 F py 95 -0.166317 4 F py
Vector 18 Occ=2.000000D+00 E=-5.534170D-01
MO Center= 7.5D-01, -1.4D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.251157 7 F px 185 0.213506 7 F px
183 0.186503 7 F pz 177 0.174599 7 F px
187 0.158575 7 F pz 7 0.154066 1 C px
Vector 19 Occ=2.000000D+00 E=-5.476223D-01
MO Center= 4.3D-01, 9.0D-01, -1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263653 2 O s 37 0.253153 2 O py
39 0.253886 2 O s 33 0.183828 2 O py
183 0.176587 7 F pz 41 0.166215 2 O py
8 -0.164973 1 C py 6 -0.152953 1 C s
Vector 20 Occ=2.000000D+00 E=-5.172200D-01
MO Center= -4.0D-01, 2.5D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.228105 5 F px 154 -0.210578 6 F pz
127 0.192681 5 F px 158 -0.177607 6 F pz
119 0.159214 5 F px
Vector 21 Occ=2.000000D+00 E=-5.167241D-01
MO Center= -3.8D-01, -4.6D-01, 7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.216783 4 F px 125 0.210593 5 F pz
98 0.180754 4 F px 153 0.174329 6 F py
96 0.166198 4 F pz 129 0.166807 5 F pz
90 0.150862 4 F px
Vector 22 Occ=2.000000D+00 E=-5.088938D-01
MO Center= 8.9D-02, -3.4D-01, 6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.200722 1 C s 96 0.190152 4 F pz
153 -0.183830 6 F py 72 -0.180170 3 C s
183 0.171732 7 F pz 182 -0.164811 7 F py
124 -0.156007 5 F py 157 -0.156786 6 F py
100 0.152988 4 F pz
Vector 23 Occ=2.000000D+00 E=-4.817813D-01
MO Center= -2.0D-01, -6.7D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.259788 4 F pz 94 0.240383 4 F px
100 -0.229738 4 F pz 98 0.206838 4 F px
92 -0.181393 4 F pz 124 -0.179167 5 F py
90 0.167015 4 F px 153 -0.163314 6 F py
128 -0.153973 5 F py
Vector 24 Occ=2.000000D+00 E=-4.804839D-01
MO Center= -5.2D-01, 1.5D-02, 7.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.289829 6 F pz 123 0.255012 5 F px
158 0.252528 6 F pz 127 0.221645 5 F px
150 0.201562 6 F pz 119 0.177177 5 F px
124 0.155420 5 F py
Vector 25 Occ=2.000000D+00 E=-4.574851D-01
MO Center= -5.2D-01, -2.9D-01, 8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.263942 6 F py 157 0.236085 6 F py
94 -0.213271 4 F px 123 0.207931 5 F px
98 -0.191170 4 F px 127 0.186333 5 F px
149 0.183878 6 F py 124 -0.177787 5 F py
128 -0.159472 5 F py 96 -0.158304 4 F pz
Vector 26 Occ=2.000000D+00 E=-4.439529D-01
MO Center= 2.7D-01, 8.7D-02, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220927 7 F pz 187 0.192296 7 F pz
182 -0.182861 7 F py 186 -0.158267 7 F py
179 0.154110 7 F pz 125 -0.153125 5 F pz
Vector 27 Occ=2.000000D+00 E=-4.331584D-01
MO Center= 4.9D-01, 6.9D-01, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248819 2 O px 40 0.201160 2 O px
181 -0.194180 7 F px 38 0.185996 2 O pz
185 -0.170130 7 F px 32 0.168331 2 O px
42 0.150416 2 O pz
Vector 28 Occ=2.000000D+00 E=-3.679452D-01
MO Center= 3.0D-01, 8.9D-01, -9.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.289873 2 O pz 42 0.249020 2 O pz
36 -0.240333 2 O px 40 -0.204576 2 O px
34 0.199912 2 O pz 32 -0.165822 2 O px
Vector 29 Occ=0.000000D+00 E=-8.824263D-02
MO Center= 3.2D-01, 5.3D-01, -7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.367958 1 C px 7 0.282075 1 C px
13 0.275139 1 C pz 40 -0.233830 2 O px
9 0.210840 1 C pz 36 -0.205325 2 O px
3 0.179891 1 C px 42 -0.174834 2 O pz
12 0.156502 1 C py 69 0.155553 3 C px
Vector 30 Occ=0.000000D+00 E=-2.880915D-03
MO Center= 5.1D-01, -1.2D-01, -6.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.420966 3 C s 14 1.375040 1 C s
72 1.349542 3 C s 43 -1.069125 2 O s
10 1.060118 1 C s 188 -0.762679 7 F s
101 -0.704536 4 F s 130 -0.574126 5 F s
159 -0.572184 6 F s 64 -0.367663 3 C s
Vector 31 Occ=0.000000D+00 E= 2.872249D-02
MO Center= -6.2D-01, -1.8D-01, 9.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.558449 3 C s 14 2.093056 1 C s
75 1.366463 3 C pz 72 -1.151419 3 C s
10 -1.091854 1 C s 17 1.094037 1 C pz
130 -0.952732 5 F s 159 -0.954682 6 F s
73 -0.854918 3 C px 15 -0.775256 1 C px
Vector 32 Occ=0.000000D+00 E= 3.754349D-02
MO Center= 2.3D-02, 3.0D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.685996 2 O s 72 -1.372833 3 C s
16 -1.063429 1 C py 74 -1.039244 3 C py
10 -1.018633 1 C s 101 -0.867037 4 F s
17 0.685003 1 C pz 14 0.624219 1 C s
75 0.539788 3 C pz 68 0.491307 3 C s
Vector 33 Occ=0.000000D+00 E= 4.418762D-02
MO Center= 7.5D-02, -9.6D-03, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.836426 3 C px 130 -0.754197 5 F s
159 0.743192 6 F s 75 0.624396 3 C pz
15 0.457626 1 C px 74 0.353919 3 C py
17 0.346416 1 C pz 69 0.261104 3 C px
71 0.196108 3 C pz 16 0.194283 1 C py
Vector 34 Occ=0.000000D+00 E= 7.521506D-02
MO Center= 7.5D-01, 5.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.332024 3 C s 14 7.148057 1 C s
17 3.572693 1 C pz 15 -2.085454 1 C px
16 -1.363368 1 C py 73 -0.629538 3 C px
75 0.628710 3 C pz 46 -0.475170 2 O pz
74 0.371475 3 C py 44 0.354085 2 O px
Vector 35 Occ=0.000000D+00 E= 8.091380D-02
MO Center= 1.6D-01, 3.0D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.024208 3 C px 15 1.926194 1 C px
75 -1.556229 3 C pz 17 1.449840 1 C pz
74 -0.913753 3 C py 16 0.883036 1 C py
130 0.708273 5 F s 159 -0.694620 6 F s
44 -0.297593 2 O px 69 -0.289320 3 C px
Vector 36 Occ=0.000000D+00 E= 8.101260D-02
MO Center= 3.3D-02, 2.4D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.034797 1 C py 74 -2.348937 3 C py
43 -1.833517 2 O s 73 1.748704 3 C px
72 1.535793 3 C s 15 -1.370653 1 C px
101 -1.050244 4 F s 188 1.044549 7 F s
75 -0.922410 3 C pz 14 -0.769270 1 C s
Vector 37 Occ=0.000000D+00 E= 9.470724D-02
MO Center= -2.5D-01, -4.3D-01, 5.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.263662 3 C s 14 9.539001 1 C s
75 3.489516 3 C pz 68 -2.294764 3 C s
73 -2.142991 3 C px 10 1.686304 1 C s
17 1.521373 1 C pz 15 -1.083099 1 C px
74 -1.085202 3 C py 130 0.999714 5 F s
Vector 38 Occ=0.000000D+00 E= 1.129989D-01
MO Center= -2.7D-01, 1.8D-01, 2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.805634 3 C s 14 20.633039 1 C s
75 5.463072 3 C pz 17 5.242197 1 C pz
68 -3.531730 3 C s 15 -3.098365 1 C px
74 -3.032972 3 C py 73 -2.794591 3 C px
16 -1.925357 1 C py 101 1.319419 4 F s
Vector 39 Occ=0.000000D+00 E= 1.450594D-01
MO Center= -2.9D-01, -1.1D-01, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.225427 3 C px 71 0.916551 3 C pz
160 0.845867 6 F px 73 -0.649558 3 C px
126 -0.646931 5 F s 155 0.641896 6 F s
133 0.633429 5 F pz 130 -0.586602 5 F s
132 0.588044 5 F py 159 0.586193 6 F s
Vector 40 Occ=0.000000D+00 E= 1.583865D-01
MO Center= 6.1D-02, 1.2D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.808294 1 C s 72 -15.020229 3 C s
17 3.965811 1 C pz 75 3.491167 3 C pz
43 -2.700755 2 O s 15 -2.176183 1 C px
73 -2.053349 3 C px 16 -1.849995 1 C py
74 -1.313385 3 C py 71 -1.194928 3 C pz
Vector 41 Occ=0.000000D+00 E= 1.683144D-01
MO Center= 5.4D-01, 3.2D-01, -9.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.163288 1 C s 14 -2.992651 1 C s
72 2.114539 3 C s 45 1.247537 2 O py
39 -0.963725 2 O s 68 0.931212 3 C s
190 -0.728675 7 F py 13 -0.668774 1 C pz
189 0.584397 7 F px 17 -0.554703 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.769599D-01
MO Center= -1.2D-01, -1.9D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.899465 3 C s 14 23.157121 1 C s
75 5.388981 3 C pz 17 5.102649 1 C pz
73 -3.091429 3 C px 15 -2.914326 1 C px
74 -2.197924 3 C py 16 -2.110591 1 C py
43 -1.723858 2 O s 68 1.222559 3 C s
Vector 43 Occ=0.000000D+00 E= 1.887842D-01
MO Center= 1.3D-01, 2.8D-01, -3.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.751477 2 O px 46 0.563557 2 O pz
189 -0.478514 7 F px 160 0.426698 6 F px
15 -0.396137 1 C px 191 -0.346129 7 F pz
132 0.325938 5 F py 17 -0.308833 1 C pz
73 0.309772 3 C px 40 -0.301887 2 O px
Vector 44 Occ=0.000000D+00 E= 2.049638D-01
MO Center= -3.5D-01, 7.5D-01, 7.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.235519 1 C s 43 -3.768594 2 O s
68 2.673773 3 C s 14 2.621483 1 C s
45 1.584188 2 O py 130 -1.560866 5 F s
159 -1.528380 6 F s 188 -1.356563 7 F s
70 1.176170 3 C py 46 -1.056746 2 O pz
Vector 45 Occ=0.000000D+00 E= 2.195281D-01
MO Center= 1.2D-01, 3.8D-01, -3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.555182 3 C s 72 4.309484 3 C s
14 -3.854786 1 C s 16 1.944226 1 C py
130 -1.740804 5 F s 159 -1.737337 6 F s
17 -1.601840 1 C pz 10 -1.573879 1 C s
46 1.478755 2 O pz 45 -1.339142 2 O py
Vector 46 Occ=0.000000D+00 E= 2.262424D-01
MO Center= -3.1D-01, -5.5D-01, 7.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.919281 3 C s 14 5.699757 1 C s
72 -3.655751 3 C s 101 -3.595737 4 F s
64 -2.565687 3 C s 130 -2.502183 5 F s
159 -2.499222 6 F s 103 -1.997039 4 F py
17 1.605982 1 C pz 75 1.459110 3 C pz
Vector 47 Occ=0.000000D+00 E= 2.423739D-01
MO Center= -1.6D-01, 3.5D-01, -1.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.194405 6 F s 130 1.141531 5 F s
44 1.130279 2 O px 160 -1.028541 6 F px
15 -1.023157 1 C px 133 -0.860126 5 F pz
69 -0.834387 3 C px 46 0.829778 2 O pz
17 -0.732652 1 C pz 71 -0.608100 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.530219D-01
MO Center= 5.7D-01, 3.8D-01, -9.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.654502 2 O s 10 -3.257485 1 C s
68 3.091543 3 C s 72 -2.183679 3 C s
188 1.707805 7 F s 17 1.316559 1 C pz
39 -0.940897 2 O s 45 -0.826322 2 O py
15 -0.760040 1 C px 75 0.698070 3 C pz
Vector 49 Occ=0.000000D+00 E= 2.660408D-01
MO Center= -3.4D-01, 3.1D-01, 2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.993523 6 F pz 133 0.942576 5 F pz
44 0.757800 2 O px 131 -0.647232 5 F px
160 0.580791 6 F px 46 0.542853 2 O pz
189 0.527108 7 F px 15 -0.424412 1 C px
191 0.355980 7 F pz 45 0.298592 2 O py
Vector 50 Occ=0.000000D+00 E= 2.839051D-01
MO Center= 4.0D-01, 7.7D-01, -9.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.087643 2 O s 72 -3.127186 3 C s
16 -2.466886 1 C py 12 -1.777990 1 C py
17 1.559962 1 C pz 68 -1.518561 3 C s
188 -1.295501 7 F s 13 1.136161 1 C pz
191 -1.091089 7 F pz 75 1.037502 3 C pz
Vector 51 Occ=0.000000D+00 E= 2.875178D-01
MO Center= -6.4D-02, 1.8D-01, -2.4D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.262042 1 C px 161 1.162037 6 F py
132 -1.046472 5 F py 189 -1.015390 7 F px
17 0.850163 1 C pz 191 -0.677183 7 F pz
73 -0.561331 3 C px 133 0.517769 5 F pz
16 0.437699 1 C py 102 -0.436115 4 F px
Vector 52 Occ=0.000000D+00 E= 2.922266D-01
MO Center= 9.1D-01, -6.0D-01, -9.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.126840 3 C s 14 -3.767130 1 C s
101 -3.547010 4 F s 68 3.073260 3 C s
15 1.915400 1 C px 17 -1.749045 1 C pz
190 1.753765 7 F py 16 -1.716672 1 C py
45 1.603837 2 O py 10 -1.391730 1 C s
Vector 53 Occ=0.000000D+00 E= 3.068460D-01
MO Center= 6.0D-03, 3.6D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.951559 7 F s 10 -3.319458 1 C s
159 -2.126431 6 F s 68 2.012733 3 C s
130 -1.991697 5 F s 74 1.849014 3 C py
190 1.833640 7 F py 43 -1.556118 2 O s
45 1.164642 2 O py 16 -1.110868 1 C py
Vector 54 Occ=0.000000D+00 E= 3.125746D-01
MO Center= -1.2D-01, -2.1D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.040145 5 F s 159 -1.841643 6 F s
131 1.292050 5 F px 73 -1.134815 3 C px
161 1.011847 6 F py 162 0.964071 6 F pz
75 -0.885524 3 C pz 189 0.791699 7 F px
69 -0.775902 3 C px 71 -0.601808 3 C pz
Vector 55 Occ=0.000000D+00 E= 3.156128D-01
MO Center= -9.6D-02, -4.6D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.077970 3 C s 14 2.779686 1 C s
17 2.496468 1 C pz 72 -2.224177 3 C s
75 -1.732182 3 C pz 15 -1.550203 1 C px
104 1.418372 4 F pz 43 -1.313138 2 O s
73 1.235841 3 C px 46 -1.187466 2 O pz
Vector 56 Occ=0.000000D+00 E= 3.317262D-01
MO Center= 1.6D-01, -9.1D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.246820 3 C s 72 -2.919691 3 C s
74 2.849244 3 C py 16 -2.423081 1 C py
15 1.834807 1 C px 73 -1.626722 3 C px
103 -1.615747 4 F py 43 1.483046 2 O s
101 1.319239 4 F s 104 1.109607 4 F pz
Vector 57 Occ=0.000000D+00 E= 3.321244D-01
MO Center= -2.7D-01, -5.6D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.608858 3 C px 75 2.051929 3 C pz
159 2.002277 6 F s 15 -1.913512 1 C px
130 -1.902180 5 F s 17 -1.569097 1 C pz
102 -1.485131 4 F px 74 1.359026 3 C py
16 -1.036344 1 C py 104 -1.009740 4 F pz
Vector 58 Occ=0.000000D+00 E= 3.412289D-01
MO Center= -2.8D-01, 1.6D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.736536 3 C s 10 -3.217946 1 C s
72 -3.058354 3 C s 188 1.744645 7 F s
14 1.714818 1 C s 46 1.407777 2 O pz
133 1.398353 5 F pz 74 -1.241921 3 C py
190 1.205962 7 F py 64 -1.080875 3 C s
Vector 59 Occ=0.000000D+00 E= 3.662128D-01
MO Center= -2.0D-01, 6.5D-02, 2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.912527 3 C s 188 -4.750084 7 F s
14 -3.808369 1 C s 68 -2.889955 3 C s
10 2.294476 1 C s 43 1.949933 2 O s
74 1.906091 3 C py 132 -1.610463 5 F py
189 1.566139 7 F px 12 -1.450436 1 C py
Vector 60 Occ=0.000000D+00 E= 3.821456D-01
MO Center= 8.5D-02, 7.7D-02, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.330096 3 C s 14 15.167305 1 C s
10 10.573909 1 C s 68 -7.546631 3 C s
43 -5.811645 2 O s 130 4.777111 5 F s
159 4.649188 6 F s 75 3.940459 3 C pz
17 3.366729 1 C pz 6 -2.452675 1 C s
Vector 61 Occ=0.000000D+00 E= 3.926344D-01
MO Center= -7.0D-01, 2.3D-01, 8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.566971 6 F s 130 5.412215 5 F s
160 -3.001844 6 F px 133 -2.186421 5 F pz
131 -1.742464 5 F px 132 -1.648885 5 F py
69 -1.600387 3 C px 162 -1.283392 6 F pz
155 1.260484 6 F s 126 -1.236026 5 F s
Vector 62 Occ=0.000000D+00 E= 4.285763D-01
MO Center= 4.4D-01, -1.6D-01, -5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.418550 3 C s 14 19.994997 1 C s
10 -6.217634 1 C s 101 5.602784 4 F s
17 4.996121 1 C pz 75 4.906911 3 C pz
188 -3.884791 7 F s 16 -3.247951 1 C py
73 -2.949526 3 C px 43 2.818568 2 O s
Vector 63 Occ=0.000000D+00 E= 4.836628D-01
MO Center= 1.7D-01, -2.2D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.684138 1 C s 72 -9.497651 3 C s
10 7.424539 1 C s 101 6.727280 4 F s
43 -4.574119 2 O s 68 -4.317270 3 C s
103 3.210954 4 F py 188 -2.914771 7 F s
17 2.257356 1 C pz 75 2.078810 3 C pz
Vector 64 Occ=0.000000D+00 E= 5.131234D-01
MO Center= 2.6D-01, -5.2D-02, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.740531 1 C s 72 8.420459 3 C s
14 -7.683291 1 C s 188 -5.436195 7 F s
6 -5.265888 1 C s 68 -3.641408 3 C s
12 -2.942978 1 C py 27 -2.935544 1 C dyy
29 -2.584581 1 C dzz 24 -2.559073 1 C dxx
center of mass
--------------
x = -0.00402459 y = -0.02408478 z = 0.01907595
moments of inertia (a.u.)
------------------
754.426885591550 5.096337158521 177.808767524547
5.096337158521 738.175986742282 78.886229517554
177.808767524547 78.886229517554 606.544892868159
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.047375 -0.020010 -0.020010 0.087394
1 0 1 0 -0.282684 -0.126428 -0.126428 -0.029828
1 0 0 1 0.095359 0.097274 0.097274 -0.099189
2 2 0 0 -27.117198 -83.683135 -83.683135 140.249072
2 1 1 0 0.351952 0.944363 0.944363 -1.536774
2 1 0 1 0.799463 43.053271 43.053271 -85.307079
2 0 2 0 -29.209967 -90.073598 -90.073598 150.937230
2 0 1 1 1.137762 20.811649 20.811649 -40.485535
2 0 0 2 -28.085815 -120.582880 -120.582880 213.079945
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000019 -0.000084 0.000014
2 O 0.551067 2.752555 -2.299031 0.000006 0.000031 -0.000006
3 C -0.561270 -0.295562 0.918630 0.000023 -0.000005 -0.000024
4 F 0.040862 -2.683912 1.436391 0.000004 0.000013 -0.000001
5 F 0.072224 1.150110 2.891409 -0.000017 0.000005 -0.000003
6 F -3.058375 -0.142456 0.568942 0.000002 0.000002 0.000007
7 F 2.305475 -1.047992 -2.493630 -0.000039 0.000038 0.000014
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.17 | 130.19 |
----------------------------------------
| WALL | 0.34 | 262.50 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -550.99314677 -1.9D-08 0.00006 0.00002 0.00022 0.00057 6994.3
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 1.17461 0.00003
2 Stretch 1 3 1.55068 -0.00003
3 Stretch 1 7 1.33688 -0.00006
4 Stretch 3 4 1.33189 -0.00001
5 Stretch 3 5 1.33696 -0.00000
6 Stretch 3 6 1.33676 -0.00000
7 Bend 1 3 4 112.42136 -0.00000
8 Bend 1 3 5 108.98849 0.00000
9 Bend 1 3 6 109.00758 0.00000
10 Bend 2 1 3 124.49600 -0.00000
11 Bend 2 1 7 123.87067 -0.00000
12 Bend 3 1 7 111.63332 0.00000
13 Bend 4 3 5 108.80592 0.00000
14 Bend 4 3 6 108.81279 0.00000
15 Bend 5 3 6 108.73985 -0.00001
16 Torsion 2 1 3 4 179.59790 0.00000
17 Torsion 2 1 3 5 -59.68677 0.00001
18 Torsion 2 1 3 6 58.86083 0.00000
19 Torsion 4 3 1 7 -0.43680 0.00000
20 Torsion 5 3 1 7 120.27854 0.00001
21 Torsion 6 3 1 7 -121.17386 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -550.99314677 -1.9D-08 0.00006 0.00002 0.00022 0.00057 6994.3
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 1.17461 0.00003
2 Stretch 1 3 1.55068 -0.00003
3 Stretch 1 7 1.33688 -0.00006
4 Stretch 3 4 1.33189 -0.00001
5 Stretch 3 5 1.33696 -0.00000
6 Stretch 3 6 1.33676 -0.00000
7 Bend 1 3 4 112.42136 -0.00000
8 Bend 1 3 5 108.98849 0.00000
9 Bend 1 3 6 109.00758 0.00000
10 Bend 2 1 3 124.49600 -0.00000
11 Bend 2 1 7 123.87067 -0.00000
12 Bend 3 1 7 111.63332 0.00000
13 Bend 4 3 5 108.80592 0.00000
14 Bend 4 3 6 108.81279 0.00000
15 Bend 5 3 6 108.73985 -0.00001
16 Torsion 2 1 3 4 179.59790 0.00000
17 Torsion 2 1 3 5 -59.68677 0.00001
18 Torsion 2 1 3 6 58.86083 0.00000
19 Torsion 4 3 1 7 -0.43680 0.00000
20 Torsion 5 3 1 7 120.27854 0.00001
21 Torsion 6 3 1 7 -121.17386 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 0.42376547 0.37407131 -0.78024770
2 O 8.0000 0.29161221 1.45658951 -1.21659512
3 C 6.0000 -0.29701152 -0.15640475 0.48611812
4 F 9.0000 0.02162303 -1.42026507 0.76010553
5 F 9.0000 0.03821954 0.60861183 1.53006809
6 F 9.0000 -1.61842248 -0.07538453 0.30107107
7 F 9.0000 1.22000500 -0.55457331 -1.31957249
Atomic Mass
-----------
C 12.000000
O 15.994910
F 18.998400
Effective nuclear repulsion energy (a.u.) 334.6284580858
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0873944950 -0.0298277925 -0.0991891561
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 1.17461 -0.05119
2 Stretch 1 3 1.55068 0.03612
3 Stretch 1 7 1.33688 -0.00831
4 Stretch 3 4 1.33189 -0.03150
5 Stretch 3 5 1.33696 -0.02572
6 Stretch 3 6 1.33676 -0.02589
7 Bend 1 3 4 112.42136 0.02113
8 Bend 1 3 5 108.98849 -3.68143
9 Bend 1 3 6 109.00758 -3.67723
10 Bend 2 1 3 124.49600 -2.04419
11 Bend 2 1 7 123.87067 7.81955
12 Bend 3 1 7 111.63332 -5.77534
13 Bend 4 3 5 108.80592 2.70302
14 Bend 4 3 6 108.81279 2.70741
15 Bend 5 3 6 108.73985 2.39148
16 Torsion 2 1 3 4 179.59790 -0.03076
17 Torsion 2 1 3 5 -59.68677 0.86433
18 Torsion 2 1 3 6 58.86083 -0.93372
19 Torsion 4 3 1 7 -0.43680 -0.00350
20 Torsion 5 3 1 7 120.27854 0.89159
21 Torsion 6 3 1 7 -121.17386 -0.90646
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.21969 | 1.17461
3 C | 1 C | 2.93036 | 1.55068
4 F | 3 C | 2.51691 | 1.33189
5 F | 3 C | 2.52649 | 1.33696
6 F | 3 C | 2.52611 | 1.33676
7 F | 1 C | 2.52634 | 1.33688
------------------------------------------------------------------------------
number of included internuclear distances: 6
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 C | 124.50
2 O | 1 C | 7 F | 123.87
3 C | 1 C | 7 F | 111.63
1 C | 3 C | 4 F | 112.42
1 C | 3 C | 5 F | 108.99
1 C | 3 C | 6 F | 109.01
4 F | 3 C | 5 F | 108.81
4 F | 3 C | 6 F | 108.81
5 F | 3 C | 6 F | 108.74
------------------------------------------------------------------------------
number of included internuclear angles: 9
==============================================================================
Task times cpu: 3447.8s wall: 6993.8s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 3448.7
Time prior to 1st pass: 3448.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254322
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -550.9931469535 -8.86D+02 2.13D-07 2.09D-09 3490.5
d= 0,ls=0.0,diis 2 -550.9931469563 -2.84D-09 1.21D-07 4.25D-09 3532.5
Total DFT energy = -550.993146956337
One electron energy = -1427.188613996370
Coulomb energy = 602.841582392911
Exchange-Corr. energy = -61.274573438723
Nuclear repulsion energy = 334.628458085845
Numeric. integr. density = 56.000001052728
Total iterative time = 83.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.040092D+01
MO Center= 4.2D-01, 3.7D-01, -7.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565220 1 C s 2 0.453330 1 C s
Vector 8 Occ=2.000000D+00 E=-1.368358D+00
MO Center= -4.4D-01, -2.9D-01, 7.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.299987 4 F s 122 0.288406 5 F s
151 0.288593 6 F s 97 0.225432 4 F s
126 0.215318 5 F s 155 0.215438 6 F s
64 0.213018 3 C s
Vector 9 Occ=2.000000D+00 E=-1.307197D+00
MO Center= 1.0D+00, -3.5D-01, -1.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.540658 7 F s 184 0.380148 7 F s
176 -0.178917 7 F s
Vector 10 Occ=2.000000D+00 E=-1.278211D+00
MO Center= -2.4D-01, -7.5D-01, 7.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.476595 4 F s 97 0.322215 4 F s
151 -0.240753 6 F s 122 -0.230662 5 F s
155 -0.165445 6 F s 126 -0.158666 5 F s
89 -0.156708 4 F s
Vector 11 Occ=2.000000D+00 E=-1.277497D+00
MO Center= -7.1D-01, 2.1D-01, 8.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.418803 5 F s 151 -0.412815 6 F s
126 0.279207 5 F s 155 -0.275018 6 F s
Vector 12 Occ=2.000000D+00 E=-1.140200D+00
MO Center= 3.6D-01, 1.0D+00, -1.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.479977 2 O s 39 0.288896 2 O s
6 0.197778 1 C s 31 -0.163576 2 O s
Vector 13 Occ=2.000000D+00 E=-8.007591D-01
MO Center= -8.1D-02, -8.7D-02, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.395374 3 C s 6 0.231688 1 C s
Vector 14 Occ=2.000000D+00 E=-6.990219D-01
MO Center= -4.0D-02, -2.0D-01, 1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.232088 1 C s 64 -0.198872 3 C s
72 0.160806 3 C s 67 -0.152317 3 C pz
Vector 15 Occ=2.000000D+00 E=-6.535600D-01
MO Center= 1.9D-01, -4.9D-01, 2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.213656 4 F py 66 -0.188878 3 C py
182 0.162186 7 F py 99 0.152120 4 F py
Vector 16 Occ=2.000000D+00 E=-6.470533D-01
MO Center= -6.0D-01, 4.8D-02, 7.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.232248 6 F px 125 0.185534 5 F pz
65 -0.182816 3 C px 156 0.164636 6 F px
148 0.160624 6 F px 124 0.156957 5 F py
Vector 17 Occ=2.000000D+00 E=-6.357767D-01
MO Center= 1.7D-01, -3.6D-01, -2.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.191895 7 F py 95 -0.166297 4 F py
Vector 18 Occ=2.000000D+00 E=-5.534142D-01
MO Center= 7.5D-01, -1.4D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.251159 7 F px 185 0.213508 7 F px
183 0.186505 7 F pz 177 0.174601 7 F px
187 0.158576 7 F pz 7 0.154063 1 C px
Vector 19 Occ=2.000000D+00 E=-5.476191D-01
MO Center= 4.3D-01, 9.0D-01, -1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263647 2 O s 37 0.253147 2 O py
39 0.253877 2 O s 33 0.183824 2 O py
183 0.176591 7 F pz 41 0.166212 2 O py
8 -0.164969 1 C py 6 -0.152948 1 C s
Vector 20 Occ=2.000000D+00 E=-5.172208D-01
MO Center= -4.0D-01, 2.5D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.228107 5 F px 154 -0.210565 6 F pz
127 0.192683 5 F px 158 -0.177595 6 F pz
119 0.159216 5 F px
Vector 21 Occ=2.000000D+00 E=-5.167259D-01
MO Center= -3.8D-01, -4.6D-01, 7.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.216781 4 F px 125 0.210588 5 F pz
98 0.180752 4 F px 153 0.174322 6 F py
96 0.166202 4 F pz 129 0.166803 5 F pz
90 0.150860 4 F px
Vector 22 Occ=2.000000D+00 E=-5.088940D-01
MO Center= 8.9D-02, -3.4D-01, 6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.200726 1 C s 96 0.190136 4 F pz
153 -0.183815 6 F py 72 -0.180173 3 C s
183 0.171741 7 F pz 182 -0.164828 7 F py
124 -0.155999 5 F py 157 -0.156773 6 F py
100 0.152975 4 F pz
Vector 23 Occ=2.000000D+00 E=-4.817826D-01
MO Center= -2.0D-01, -6.7D-01, 6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.259791 4 F pz 94 0.240385 4 F px
100 -0.229740 4 F pz 98 0.206839 4 F px
92 -0.181396 4 F pz 124 -0.179168 5 F py
90 0.167016 4 F px 153 -0.163313 6 F py
128 -0.153973 5 F py
Vector 24 Occ=2.000000D+00 E=-4.804857D-01
MO Center= -5.2D-01, 1.5D-02, 7.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.289831 6 F pz 123 0.255014 5 F px
158 0.252529 6 F pz 127 0.221647 5 F px
150 0.201563 6 F pz 119 0.177178 5 F px
124 0.155420 5 F py
Vector 25 Occ=2.000000D+00 E=-4.574872D-01
MO Center= -5.2D-01, -2.9D-01, 8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.263941 6 F py 157 0.236084 6 F py
94 -0.213273 4 F px 123 0.207929 5 F px
98 -0.191172 4 F px 127 0.186331 5 F px
149 0.183878 6 F py 124 -0.177787 5 F py
128 -0.159472 5 F py 96 -0.158305 4 F pz
Vector 26 Occ=2.000000D+00 E=-4.439517D-01
MO Center= 2.7D-01, 8.7D-02, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220929 7 F pz 187 0.192298 7 F pz
182 -0.182862 7 F py 186 -0.158268 7 F py
179 0.154111 7 F pz 125 -0.153123 5 F pz
Vector 27 Occ=2.000000D+00 E=-4.331548D-01
MO Center= 4.9D-01, 6.9D-01, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248821 2 O px 40 0.201162 2 O px
181 -0.194179 7 F px 38 0.185998 2 O pz
185 -0.170128 7 F px 32 0.168332 2 O px
42 0.150418 2 O pz
Vector 28 Occ=2.000000D+00 E=-3.679419D-01
MO Center= 3.0D-01, 8.9D-01, -9.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.289874 2 O pz 42 0.249022 2 O pz
36 -0.240335 2 O px 40 -0.204578 2 O px
34 0.199913 2 O pz 32 -0.165823 2 O px
Vector 29 Occ=0.000000D+00 E=-8.823837D-02
MO Center= 3.2D-01, 5.3D-01, -7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.367959 1 C px 7 0.282072 1 C px
13 0.275139 1 C pz 40 -0.233830 2 O px
9 0.210838 1 C pz 36 -0.205324 2 O px
3 0.179889 1 C px 42 -0.174833 2 O pz
12 0.156503 1 C py 69 0.155561 3 C px
Vector 30 Occ=0.000000D+00 E=-2.880314D-03
MO Center= 5.1D-01, -1.2D-01, -6.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.421027 3 C s 14 1.375007 1 C s
72 1.349599 3 C s 43 -1.069122 2 O s
10 1.060092 1 C s 188 -0.762671 7 F s
101 -0.704554 4 F s 130 -0.574145 5 F s
159 -0.572204 6 F s 64 -0.367670 3 C s
Vector 31 Occ=0.000000D+00 E= 2.872248D-02
MO Center= -6.2D-01, -1.8D-01, 9.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.558395 3 C s 14 2.093091 1 C s
75 1.366485 3 C pz 72 -1.151527 3 C s
10 -1.091866 1 C s 17 1.094060 1 C pz
130 -0.952713 5 F s 159 -0.954663 6 F s
73 -0.854934 3 C px 15 -0.775267 1 C px
Vector 32 Occ=0.000000D+00 E= 3.754361D-02
MO Center= 2.3D-02, 3.0D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.685994 2 O s 72 -1.372833 3 C s
16 -1.063408 1 C py 74 -1.039262 3 C py
10 -1.018638 1 C s 101 -0.867040 4 F s
17 0.684997 1 C pz 14 0.624207 1 C s
75 0.539786 3 C pz 68 0.491294 3 C s
Vector 33 Occ=0.000000D+00 E= 4.418805D-02
MO Center= 7.5D-02, -9.7D-03, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.836445 3 C px 130 -0.754202 5 F s
159 0.743198 6 F s 75 0.624410 3 C pz
15 0.457609 1 C px 74 0.353926 3 C py
17 0.346405 1 C pz 69 0.261104 3 C px
71 0.196108 3 C pz 16 0.194275 1 C py
Vector 34 Occ=0.000000D+00 E= 7.521571D-02
MO Center= 7.5D-01, 5.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.331672 3 C s 14 7.147756 1 C s
17 3.572633 1 C pz 15 -2.085431 1 C px
16 -1.363316 1 C py 73 -0.629457 3 C px
75 0.628594 3 C pz 46 -0.475175 2 O pz
74 0.371487 3 C py 44 0.354087 2 O px
Vector 35 Occ=0.000000D+00 E= 8.091402D-02
MO Center= 1.6D-01, 3.0D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.024122 3 C px 15 1.926139 1 C px
75 -1.556260 3 C pz 17 1.449846 1 C pz
74 -0.913853 3 C py 16 0.883172 1 C py
130 0.708276 5 F s 159 -0.694600 6 F s
44 -0.297592 2 O px 69 -0.289306 3 C px
Vector 36 Occ=0.000000D+00 E= 8.101261D-02
MO Center= 3.3D-02, 2.4D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.034795 1 C py 74 -2.348895 3 C py
43 -1.833530 2 O s 73 1.748792 3 C px
72 1.535908 3 C s 15 -1.370706 1 C px
101 -1.050239 4 F s 188 1.044561 7 F s
75 -0.922342 3 C pz 14 -0.769379 1 C s
Vector 37 Occ=0.000000D+00 E= 9.470725D-02
MO Center= -2.5D-01, -4.3D-01, 5.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.263568 3 C s 14 9.538945 1 C s
75 3.489467 3 C pz 68 -2.294736 3 C s
73 -2.142986 3 C px 10 1.686289 1 C s
17 1.521376 1 C pz 15 -1.083086 1 C px
74 -1.085127 3 C py 130 0.999696 5 F s
Vector 38 Occ=0.000000D+00 E= 1.129991D-01
MO Center= -2.7D-01, 1.8D-01, 2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.806137 3 C s 14 20.633551 1 C s
75 5.463190 3 C pz 17 5.242326 1 C pz
68 -3.531780 3 C s 15 -3.098448 1 C px
74 -3.033012 3 C py 73 -2.794661 3 C px
16 -1.925391 1 C py 101 1.319451 4 F s
Vector 39 Occ=0.000000D+00 E= 1.450585D-01
MO Center= -2.9D-01, -1.1D-01, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.225423 3 C px 71 0.916548 3 C pz
160 0.845863 6 F px 73 -0.649564 3 C px
126 -0.646927 5 F s 155 0.641891 6 F s
133 0.633426 5 F pz 130 -0.586601 5 F s
132 0.588040 5 F py 159 0.586194 6 F s
Vector 40 Occ=0.000000D+00 E= 1.583862D-01
MO Center= 6.1D-02, 1.2D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.805749 1 C s 72 -15.017598 3 C s
17 3.965245 1 C pz 75 3.490569 3 C pz
43 -2.700599 2 O s 15 -2.175859 1 C px
73 -2.053003 3 C px 16 -1.849761 1 C py
74 -1.313149 3 C py 71 -1.194945 3 C pz
Vector 41 Occ=0.000000D+00 E= 1.683151D-01
MO Center= 5.4D-01, 3.2D-01, -9.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.163339 1 C s 14 -2.991493 1 C s
72 2.113265 3 C s 45 1.247527 2 O py
39 -0.963711 2 O s 68 0.931173 3 C s
190 -0.728682 7 F py 13 -0.668745 1 C pz
189 0.584398 7 F px 17 -0.554438 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.769587D-01
MO Center= -1.2D-01, -1.9D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.900881 3 C s 14 23.158788 1 C s
75 5.389303 3 C pz 17 5.103026 1 C pz
73 -3.091623 3 C px 15 -2.914538 1 C px
74 -2.198033 3 C py 16 -2.110753 1 C py
43 -1.724151 2 O s 68 1.222584 3 C s
Vector 43 Occ=0.000000D+00 E= 1.887844D-01
MO Center= 1.3D-01, 2.8D-01, -3.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.751468 2 O px 46 0.563550 2 O pz
189 -0.478513 7 F px 160 0.426714 6 F px
15 -0.396129 1 C px 191 -0.346128 7 F pz
132 0.325952 5 F py 17 -0.308820 1 C pz
73 0.309755 3 C px 40 -0.301886 2 O px
Vector 44 Occ=0.000000D+00 E= 2.049641D-01
MO Center= -3.5D-01, 7.5D-01, 7.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.235559 1 C s 43 -3.768538 2 O s
68 2.673754 3 C s 14 2.621177 1 C s
45 1.584191 2 O py 130 -1.560874 5 F s
159 -1.528387 6 F s 188 -1.356549 7 F s
70 1.176172 3 C py 46 -1.056740 2 O pz
Vector 45 Occ=0.000000D+00 E= 2.195289D-01
MO Center= 1.2D-01, 3.8D-01, -3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.556263 3 C s 72 4.309123 3 C s
14 -3.854237 1 C s 16 1.944172 1 C py
130 -1.741058 5 F s 159 -1.737591 6 F s
17 -1.601687 1 C pz 10 -1.573886 1 C s
46 1.478715 2 O pz 45 -1.339181 2 O py
Vector 46 Occ=0.000000D+00 E= 2.262427D-01
MO Center= -3.1D-01, -5.5D-01, 7.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.918687 3 C s 14 5.700177 1 C s
72 -3.656280 3 C s 101 -3.595721 4 F s
64 -2.565560 3 C s 130 -2.502010 5 F s
159 -2.499050 6 F s 103 -1.997061 4 F py
17 1.606181 1 C pz 75 1.459209 3 C pz
Vector 47 Occ=0.000000D+00 E= 2.423741D-01
MO Center= -1.6D-01, 3.5D-01, -1.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.194400 6 F s 130 1.141528 5 F s
44 1.130281 2 O px 160 -1.028536 6 F px
15 -1.023145 1 C px 133 -0.860122 5 F pz
69 -0.834388 3 C px 46 0.829781 2 O pz
17 -0.732647 1 C pz 71 -0.608101 3 C pz
Vector 48 Occ=0.000000D+00 E= 2.530237D-01
MO Center= 5.7D-01, 3.8D-01, -9.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.654658 2 O s 10 -3.257541 1 C s
68 3.091206 3 C s 72 -2.183613 3 C s
188 1.707818 7 F s 17 1.316505 1 C pz
39 -0.940857 2 O s 45 -0.826362 2 O py
15 -0.760022 1 C px 75 0.698051 3 C pz
Vector 49 Occ=0.000000D+00 E= 2.660410D-01
MO Center= -3.4D-01, 3.1D-01, 2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.993528 6 F pz 133 0.942573 5 F pz
44 0.757795 2 O px 131 -0.647236 5 F px
160 0.580782 6 F px 46 0.542851 2 O pz
189 0.527096 7 F px 15 -0.424394 1 C px
191 0.355972 7 F pz 45 0.298591 2 O py
Vector 50 Occ=0.000000D+00 E= 2.839057D-01
MO Center= 4.0D-01, 7.7D-01, -9.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.087579 2 O s 72 -3.127002 3 C s
16 -2.467008 1 C py 12 -1.777918 1 C py
17 1.559882 1 C pz 68 -1.518503 3 C s
188 -1.295561 7 F s 13 1.136143 1 C pz
191 -1.091037 7 F pz 75 1.037481 3 C pz
Vector 51 Occ=0.000000D+00 E= 2.875177D-01
MO Center= -6.4D-02, 1.8D-01, -2.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.262034 1 C px 161 1.162043 6 F py
132 -1.046476 5 F py 189 -1.015384 7 F px
17 0.850157 1 C pz 191 -0.677179 7 F pz
73 -0.561327 3 C px 133 0.517764 5 F pz
16 0.437704 1 C py 102 -0.436128 4 F px
Vector 52 Occ=0.000000D+00 E= 2.922271D-01
MO Center= 9.1D-01, -6.0D-01, -9.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.127191 3 C s 14 -3.767366 1 C s
101 -3.547014 4 F s 68 3.073345 3 C s
15 1.915417 1 C px 17 -1.749168 1 C pz
190 1.753775 7 F py 16 -1.716485 1 C py
45 1.603810 2 O py 10 -1.391873 1 C s
Vector 53 Occ=0.000000D+00 E= 3.068461D-01
MO Center= 6.0D-03, 3.6D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.951479 7 F s 10 -3.319361 1 C s
159 -2.126425 6 F s 68 2.012537 3 C s
130 -1.991694 5 F s 74 1.849064 3 C py
190 1.833595 7 F py 43 -1.556020 2 O s
45 1.164626 2 O py 16 -1.110914 1 C py
Vector 54 Occ=0.000000D+00 E= 3.125747D-01
MO Center= -1.2D-01, -2.1D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.040164 5 F s 159 -1.841667 6 F s
131 1.292049 5 F px 73 -1.134846 3 C px
161 1.011834 6 F py 162 0.964080 6 F pz
75 -0.885553 3 C pz 189 0.791700 7 F px
69 -0.775904 3 C px 71 -0.601814 3 C pz
Vector 55 Occ=0.000000D+00 E= 3.156128D-01
MO Center= -9.6D-02, -4.6D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.078180 3 C s 14 2.779614 1 C s
17 2.496448 1 C pz 72 -2.224122 3 C s
75 -1.732185 3 C pz 15 -1.550174 1 C px
104 1.418383 4 F pz 43 -1.313145 2 O s
73 1.235827 3 C px 46 -1.187457 2 O pz
Vector 56 Occ=0.000000D+00 E= 3.317261D-01
MO Center= 1.6D-01, -9.1D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.246886 3 C s 72 -2.919797 3 C s
74 2.849169 3 C py 16 -2.423063 1 C py
15 1.834863 1 C px 73 -1.626775 3 C px
103 -1.615734 4 F py 43 1.483108 2 O s
101 1.319215 4 F s 104 1.109601 4 F pz
Vector 57 Occ=0.000000D+00 E= 3.321243D-01
MO Center= -2.7D-01, -5.6D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.608813 3 C px 75 2.051923 3 C pz
159 2.002265 6 F s 15 -1.913490 1 C px
130 -1.902144 5 F s 17 -1.569125 1 C pz
102 -1.485125 4 F px 74 1.359072 3 C py
16 -1.036398 1 C py 104 -1.009718 4 F pz
Vector 58 Occ=0.000000D+00 E= 3.412291D-01
MO Center= -2.8D-01, 1.6D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.736354 3 C s 10 -3.217905 1 C s
72 -3.058424 3 C s 188 1.744661 7 F s
14 1.714956 1 C s 46 1.407758 2 O pz
133 1.398316 5 F pz 74 -1.241956 3 C py
190 1.205980 7 F py 64 -1.080840 3 C s
Vector 59 Occ=0.000000D+00 E= 3.662129D-01
MO Center= -2.0D-01, 6.5D-02, 2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.912658 3 C s 188 -4.750112 7 F s
14 -3.808502 1 C s 68 -2.889923 3 C s
10 2.294518 1 C s 43 1.949956 2 O s
74 1.906118 3 C py 132 -1.610463 5 F py
189 1.566141 7 F px 12 -1.450446 1 C py
Vector 60 Occ=0.000000D+00 E= 3.821458D-01
MO Center= 8.5D-02, 7.7D-02, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.330295 3 C s 14 15.167489 1 C s
10 10.573828 1 C s 68 -7.546674 3 C s
43 -5.811615 2 O s 130 4.777139 5 F s
159 4.649206 6 F s 75 3.940510 3 C pz
17 3.366773 1 C pz 6 -2.452656 1 C s
Vector 61 Occ=0.000000D+00 E= 3.926345D-01
MO Center= -7.0D-01, 2.3D-01, 8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.566982 6 F s 130 5.412218 5 F s
160 -3.001854 6 F px 133 -2.186430 5 F pz
131 -1.742460 5 F px 132 -1.648885 5 F py
69 -1.600384 3 C px 162 -1.283386 6 F pz
155 1.260488 6 F s 126 -1.236029 5 F s
Vector 62 Occ=0.000000D+00 E= 4.285777D-01
MO Center= 4.4D-01, -1.6D-01, -5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.418482 3 C s 14 19.994990 1 C s
10 -6.217565 1 C s 101 5.602919 4 F s
17 4.996121 1 C pz 75 4.906890 3 C pz
188 -3.884907 7 F s 16 -3.247918 1 C py
73 -2.949495 3 C px 43 2.818558 2 O s
Vector 63 Occ=0.000000D+00 E= 4.836646D-01
MO Center= 1.7D-01, -2.2D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.683591 1 C s 72 -9.497051 3 C s
10 7.425312 1 C s 101 6.727212 4 F s
43 -4.574245 2 O s 68 -4.317385 3 C s
103 3.210943 4 F py 188 -2.914841 7 F s
17 2.257227 1 C pz 75 2.078667 3 C pz
Vector 64 Occ=0.000000D+00 E= 5.131244D-01
MO Center= 2.6D-01, -5.2D-02, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.740297 1 C s 72 8.420780 3 C s
14 -7.683657 1 C s 188 -5.436088 7 F s
6 -5.265858 1 C s 68 -3.641307 3 C s
12 -2.943047 1 C py 27 -2.935532 1 C dyy
29 -2.584562 1 C dzz 24 -2.559055 1 C dxx
center of mass
--------------
x = -0.00402459 y = -0.02408478 z = 0.01907595
moments of inertia (a.u.)
------------------
754.426885591550 5.096337158521 177.808767524547
5.096337158521 738.175986742282 78.886229517554
177.808767524547 78.886229517554 606.544892868159
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.047379 -0.020008 -0.020008 0.087394
1 0 1 0 -0.282679 -0.126426 -0.126426 -0.029828
1 0 0 1 0.095349 0.097269 0.097269 -0.099189
2 2 0 0 -27.117230 -83.683151 -83.683151 140.249072
2 1 1 0 0.351976 0.944375 0.944375 -1.536774
2 1 0 1 0.799501 43.053290 43.053290 -85.307079
2 0 2 0 -29.210025 -90.073628 -90.073628 150.937230
2 0 1 1 1.137767 20.811651 20.811651 -40.485535
2 0 0 2 -28.085862 -120.582904 -120.582904 213.079945
Saving state for dft with suffix hess
/home/bylaska/SNWC/tntjob_44581/dft-b3lyp-C2F4O1-44581.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 7175.5 date: Sun Mar 27 09:15:17 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 3538.4
Time prior to 1st pass: 3538.4
Total DFT energy = -550.993128497979
One electron energy = -1427.157805439282
Coulomb energy = 602.822438645933
Exchange-Corr. energy = -61.273376449000
Nuclear repulsion energy = 334.615614744370
Numeric. integr. density = 56.000001572366
Total iterative time = 125.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.810801 0.706892 -1.474454 0.003477 -0.001311 -0.001046
2 O 0.551067 2.752555 -2.299031 0.000000 0.000000 0.000000
3 C -0.561270 -0.295562 0.918630 0.000000 0.000000 0.000000
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 7645.2 date: Sun Mar 27 09:23:06 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 3771.2
Time prior to 1st pass: 3771.2
Total DFT energy = -550.993128816627
One electron energy = -1427.218399502028
Coulomb energy = 602.860209732415
Exchange-Corr. energy = -61.275757054487
Nuclear repulsion energy = 334.640818007474
Numeric. integr. density = 56.000001752042
Total iterative time = 129.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.790801 0.706892 -1.474454 -0.003417 0.001070 0.001083
2 O 0.551067 2.752555 -2.299031 0.000000 0.000000 0.000000
3 C -0.561270 -0.295562 0.918630 0.000000 0.000000 0.000000
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 8116.8 date: Sun Mar 27 09:30:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 4005.0
Time prior to 1st pass: 4005.0
Total DFT energy = -550.993100071572
One electron energy = -1427.183125262234
Coulomb energy = 602.843419823510
Exchange-Corr. energy = -61.276706728406
Nuclear repulsion energy = 334.623312095559
Numeric. integr. density = 56.000001698152
Total iterative time = 219.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.716892 -1.474454 -0.001097 0.009571 -0.002767
2 O 0.551067 2.752555 -2.299031 0.000000 0.000000 0.000000
3 C -0.561270 -0.295562 0.918630 0.000000 0.000000 0.000000
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 8765.4 date: Sun Mar 27 09:41:47 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 4328.6
Time prior to 1st pass: 4328.6
Total DFT energy = -550.993099006218
One electron energy = -1427.195078765445
Coulomb energy = 602.840181867824
Exchange-Corr. energy = -61.272467855954
Nuclear repulsion energy = 334.634265747358
Numeric. integr. density = 56.000001627735
Total iterative time = 209.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.696892 -1.474454 0.001133 -0.009536 0.002655
2 O 0.551067 2.752555 -2.299031 0.000000 0.000000 0.000000
3 C -0.561270 -0.295562 0.918630 0.000000 0.000000 0.000000
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 9397.8 date: Sun Mar 27 09:52:19 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 4640.2
Time prior to 1st pass: 4640.2
Total DFT energy = -550.993121492647
One electron energy = -1427.224547471074
Coulomb energy = 602.855911787643
Exchange-Corr. energy = -61.272962501160
Nuclear repulsion energy = 334.648476691944
Numeric. integr. density = 56.000001732178
Total iterative time = 211.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.464454 -0.001046 -0.002799 0.005129
2 O 0.551067 2.752555 -2.299031 0.000000 0.000000 0.000000
3 C -0.561270 -0.295562 0.918630 0.000000 0.000000 0.000000
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 10040.8 date: Sun Mar 27 10:03:02 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 4958.3
Time prior to 1st pass: 4958.4
Total DFT energy = -550.993122127341
One electron energy = -1427.152197603559
Coulomb energy = 602.826955843760
Exchange-Corr. energy = -61.276141596258
Nuclear repulsion energy = 334.608261228716
Numeric. integr. density = 56.000001591005
Total iterative time = 209.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.484454 0.001071 0.002624 -0.005047
2 O 0.551067 2.752555 -2.299031 0.000000 0.000000 0.000000
3 C -0.561270 -0.295562 0.918630 0.000000 0.000000 0.000000
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 10681.5 date: Sun Mar 27 10:13:43 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 5274.5
Time prior to 1st pass: 5274.5
Total DFT energy = -550.993143462622
One electron energy = -1427.192592094152
Coulomb energy = 602.843489256258
Exchange-Corr. energy = -61.275244320273
Nuclear repulsion energy = 334.631203695546
Numeric. integr. density = 56.000001150556
Total iterative time = 128.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000894 0.000655 -0.000115
2 O 0.561067 2.752555 -2.299031 0.000691 -0.001094 0.000086
3 C -0.561270 -0.295562 0.918630 0.000000 0.000000 0.000000
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 11185.0 date: Sun Mar 27 10:22:06 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 5524.8
Time prior to 1st pass: 5524.9
Total DFT energy = -550.993143497838
One electron energy = -1427.183425331880
Coulomb energy = 602.838982377908
Exchange-Corr. energy = -61.273849478311
Nuclear repulsion energy = 334.625148934446
Numeric. integr. density = 56.000001034748
Total iterative time = 128.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000944 -0.000864 0.000159
2 O 0.541067 2.752555 -2.299031 -0.000691 0.001194 -0.000116
3 C -0.561270 -0.295562 0.918630 0.000000 0.000000 0.000000
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 11699.4 date: Sun Mar 27 10:30:41 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 5780.2
Time prior to 1st pass: 5780.2
Total DFT energy = -550.993105187991
One electron energy = -1426.839435225689
Coulomb energy = 602.662780000473
Exchange-Corr. energy = -61.269462933782
Nuclear repulsion energy = 334.453012971007
Numeric. integr. density = 56.000001773447
Total iterative time = 209.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000575 -0.007343 0.002970
2 O 0.551067 2.762555 -2.299031 -0.001080 0.008336 -0.003079
3 C -0.561270 -0.295562 0.918630 0.000000 0.000000 0.000000
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 12377.2 date: Sun Mar 27 10:41:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 6117.0
Time prior to 1st pass: 6117.1
Total DFT energy = -550.993104978415
One electron energy = -1427.539164361677
Coulomb energy = 603.021035950211
Exchange-Corr. energy = -61.279705494079
Nuclear repulsion energy = 334.804728927130
Numeric. integr. density = 56.000001601140
Total iterative time = 210.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000574 0.007421 -0.003067
2 O 0.551067 2.742555 -2.299031 0.001136 -0.008529 0.003195
3 C -0.561270 -0.295562 0.918630 0.000000 0.000000 0.000000
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 13051.9 date: Sun Mar 27 10:53:13 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 6450.9
Time prior to 1st pass: 6451.0
Total DFT energy = -550.993137661153
One electron energy = -1427.380512580046
Coulomb energy = 602.940079521932
Exchange-Corr. energy = -61.276635926472
Nuclear repulsion energy = 334.723931323432
Numeric. integr. density = 56.000001626530
Total iterative time = 214.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000045 0.002768 -0.002199
2 O 0.551067 2.752555 -2.289031 0.000089 -0.003113 0.001923
3 C -0.561270 -0.295562 0.918630 0.000000 0.000000 0.000000
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 13739.9 date: Sun Mar 27 11:04:41 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 6791.7
Time prior to 1st pass: 6791.8
Total DFT energy = -550.993135437295
One electron energy = -1426.997924218778
Coulomb energy = 602.745151412602
Exchange-Corr. energy = -61.273085305737
Nuclear repulsion energy = 334.532722674618
Numeric. integr. density = 56.000001726071
Total iterative time = 126.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000109 -0.002992 0.002264
2 O 0.551067 2.752555 -2.309031 -0.000080 0.003144 -0.001959
3 C -0.561270 -0.295562 0.918630 0.000000 0.000000 0.000000
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 14241.3 date: Sun Mar 27 11:13:03 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 7040.5
Time prior to 1st pass: 7040.5
Total DFT energy = -550.993121829440
One electron energy = -1427.188037024007
Coulomb energy = 602.840673819299
Exchange-Corr. energy = -61.274024856685
Nuclear repulsion energy = 334.628266231953
Numeric. integr. density = 56.000001747520
Total iterative time = 213.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000908 -0.000357 0.000442
2 O 0.551067 2.752555 -2.299031 0.000159 0.000158 -0.000072
3 C -0.551270 -0.295562 0.918630 0.005024 -0.000076 -0.000391
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 14961.1 date: Sun Mar 27 11:25:02 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 7396.9
Time prior to 1st pass: 7396.9
Total DFT energy = -550.993121947007
One electron energy = -1427.188984156011
Coulomb energy = 602.842295893829
Exchange-Corr. energy = -61.275098857859
Nuclear repulsion energy = 334.628665173035
Numeric. integr. density = 56.000001561808
Total iterative time = 215.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000945 0.000179 -0.000402
2 O 0.551067 2.752555 -2.299031 -0.000146 -0.000086 0.000054
3 C -0.571270 -0.295562 0.918630 -0.005098 0.000073 0.000326
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 15687.4 date: Sun Mar 27 11:37:09 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 7758.0
Time prior to 1st pass: 7758.0
Total DFT energy = -550.993120896452
One electron energy = -1427.184942303175
Coulomb energy = 602.839671286939
Exchange-Corr. energy = -61.274282730415
Nuclear repulsion energy = 334.626432850199
Numeric. integr. density = 56.000001690854
Total iterative time = 214.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000307 -0.000576 0.000319
2 O 0.551067 2.752555 -2.299031 -0.000044 -0.000231 0.000302
3 C -0.561270 -0.285562 0.918630 -0.000032 0.005258 -0.000206
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 16418.9 date: Sun Mar 27 11:49:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 8122.0
Time prior to 1st pass: 8122.1
Total DFT energy = -550.993120453684
One electron energy = -1427.192279532428
Coulomb energy = 602.843418203981
Exchange-Corr. energy = -61.274851802206
Nuclear repulsion energy = 334.630592676970
Numeric. integr. density = 56.000001637784
Total iterative time = 214.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000345 0.000402 -0.000287
2 O 0.551067 2.752555 -2.299031 0.000057 0.000303 -0.000316
3 C -0.561270 -0.305562 0.918630 0.000116 -0.005356 0.000217
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 17150.3 date: Sun Mar 27 12:01:32 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 8482.1
Time prior to 1st pass: 8482.1
Total DFT energy = -550.993120330810
One electron energy = -1427.191175746820
Coulomb energy = 602.843686841152
Exchange-Corr. energy = -61.275525385516
Nuclear repulsion energy = 334.629893960374
Numeric. integr. density = 56.000000896840
Total iterative time = 209.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000467 0.000127 -0.001430
2 O 0.551067 2.752555 -2.299031 0.000041 0.000114 0.000059
3 C -0.561270 -0.295562 0.928630 -0.000315 -0.000188 0.005346
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 17870.1 date: Sun Mar 27 12:13:31 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 8839.8
Time prior to 1st pass: 8839.8
Total DFT energy = -550.993120222981
One electron energy = -1427.185600445943
Coulomb energy = 602.839168908886
Exchange-Corr. energy = -61.273586327519
Nuclear repulsion energy = 334.626897641595
Numeric. integr. density = 56.000001777766
Total iterative time = 217.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000447 -0.000315 0.001490
2 O 0.551067 2.752555 -2.299031 -0.000029 -0.000044 -0.000075
3 C -0.561270 -0.295562 0.908630 0.000404 0.000235 -0.005367
4 F 0.040862 -2.683912 1.436391 0.000000 0.000000 0.000000
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 18612.8 date: Sun Mar 27 12:25:54 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 9206.6
Time prior to 1st pass: 9206.6
Total DFT energy = -550.993141907685
One electron energy = -1427.122789764295
Coulomb energy = 602.809597653016
Exchange-Corr. energy = -61.273810243018
Nuclear repulsion energy = 334.593860446612
Numeric. integr. density = 56.000001313252
Total iterative time = 126.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000075 -0.000086 0.000058
2 O 0.551067 2.752555 -2.299031 -0.000000 -0.000011 0.000018
3 C -0.561270 -0.295562 0.918630 -0.000795 0.000339 -0.000087
4 F 0.050862 -2.683912 1.436391 0.000968 -0.000746 0.000169
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 19172.3 date: Sun Mar 27 12:35:14 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 9484.5
Time prior to 1st pass: 9484.5
Total DFT energy = -550.993142166741
One electron energy = -1427.253605316508
Coulomb energy = 602.873120107383
Exchange-Corr. energy = -61.275296591658
Nuclear repulsion energy = 334.662639634041
Numeric. integr. density = 56.000001552405
Total iterative time = 133.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000039 -0.000083 -0.000026
2 O 0.551067 2.752555 -2.299031 0.000013 0.000082 -0.000035
3 C -0.561270 -0.295562 0.918630 0.000835 -0.000353 0.000047
4 F 0.030862 -2.683912 1.436391 -0.000962 0.000778 -0.000176
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 19751.9 date: Sun Mar 27 12:44:53 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 9771.0
Time prior to 1st pass: 9771.1
Total DFT energy = -550.993127330952
One electron energy = -1427.580450437052
Coulomb energy = 603.035131521226
Exchange-Corr. energy = -61.277431902346
Nuclear repulsion energy = 334.829623487220
Numeric. integr. density = 56.000001428583
Total iterative time = 125.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000236 -0.000467 -0.000013
2 O 0.551067 2.752555 -2.299031 -0.000056 0.000015 0.000083
3 C -0.561270 -0.295562 0.918630 0.000308 -0.002596 0.000634
4 F 0.040862 -2.673912 1.436391 -0.000772 0.003757 -0.000607
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 20310.6 date: Sun Mar 27 12:54:12 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 10047.4
Time prior to 1st pass: 10047.5
Total DFT energy = -550.993127881172
One electron energy = -1426.798109805362
Coulomb energy = 602.648612225422
Exchange-Corr. energy = -61.271725146356
Nuclear repulsion energy = 334.428094845124
Numeric. integr. density = 56.000001408657
Total iterative time = 126.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000199 0.000292 0.000048
2 O 0.551067 2.752555 -2.299031 0.000068 0.000056 -0.000099
3 C -0.561270 -0.295562 0.918630 -0.000240 0.002483 -0.000648
4 F 0.040862 -2.693912 1.436391 0.000749 -0.003614 0.000577
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 20867.5 date: Sun Mar 27 13:03:29 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 10324.7
Time prior to 1st pass: 10324.7
Total DFT energy = -550.993142549668
One electron energy = -1427.060295552564
Coulomb energy = 602.778187248585
Exchange-Corr. energy = -61.274104724452
Nuclear repulsion energy = 334.563070478763
Numeric. integr. density = 56.000001021744
Total iterative time = 125.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000057 0.000161 0.000070
2 O 0.551067 2.752555 -2.299031 0.000041 0.000108 -0.000103
3 C -0.561270 -0.295562 0.918630 -0.000013 0.000550 -0.001016
4 F 0.040862 -2.683912 1.446391 0.000177 -0.000575 0.000873
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 21429.5 date: Sun Mar 27 13:12:51 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 10603.7
Time prior to 1st pass: 10603.7
Total DFT energy = -550.993142793299
One electron energy = -1427.316181259021
Coulomb energy = 602.904579410167
Exchange-Corr. energy = -61.275000577622
Nuclear repulsion energy = 334.693459633178
Numeric. integr. density = 56.000001695140
Total iterative time = 125.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000092 -0.000333 -0.000038
2 O 0.551067 2.752555 -2.299031 -0.000028 -0.000038 0.000087
3 C -0.561270 -0.295562 0.918630 0.000052 -0.000558 0.000973
4 F 0.040862 -2.683912 1.426391 -0.000167 0.000604 -0.000875
5 F 0.072224 1.150110 2.891409 0.000000 0.000000 0.000000
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 21986.3 date: Sun Mar 27 13:22:08 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 10880.0
Time prior to 1st pass: 10880.0
Total DFT energy = -550.993142601862
One electron energy = -1427.102663874148
Coulomb energy = 602.799108171688
Exchange-Corr. energy = -61.273716697685
Nuclear repulsion energy = 334.584129798283
Numeric. integr. density = 56.000001674980
Total iterative time = 124.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000125 -0.000031 0.000079
2 O 0.551067 2.752555 -2.299031 -0.000003 0.000020 0.000002
3 C -0.561270 -0.295562 0.918630 -0.000768 -0.000165 -0.000223
4 F 0.040862 -2.683912 1.436391 0.000143 0.000008 0.000020
5 F 0.082224 1.150110 2.891409 0.000899 0.000430 0.000638
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 22548.9 date: Sun Mar 27 13:31:30 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 11159.3
Time prior to 1st pass: 11159.3
Total DFT energy = -550.993142267463
One electron energy = -1427.273714382084
Coulomb energy = 602.883598405276
Exchange-Corr. energy = -61.275390124736
Nuclear repulsion energy = 334.672363834081
Numeric. integr. density = 56.000001669244
Total iterative time = 126.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000089 -0.000141 -0.000049
2 O 0.551067 2.752555 -2.299031 0.000016 0.000052 -0.000019
3 C -0.561270 -0.295562 0.918630 0.000808 0.000155 0.000185
4 F 0.040862 -2.683912 1.436391 -0.000135 0.000017 -0.000026
5 F 0.062224 1.150110 2.891409 -0.000937 -0.000424 -0.000653
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 23123.9 date: Sun Mar 27 13:41:05 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 11445.2
Time prior to 1st pass: 11445.2
Total DFT energy = -550.993137645020
One electron energy = -1426.971207748827
Coulomb energy = 602.733903001918
Exchange-Corr. energy = -61.272767491445
Nuclear repulsion energy = 334.516934593333
Numeric. integr. density = 56.000001850856
Total iterative time = 127.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000008 -0.000141 -0.000006
2 O 0.551067 2.752555 -2.299031 0.000018 0.000103 -0.000022
3 C -0.561270 -0.295562 0.918630 -0.000139 -0.001236 -0.000836
4 F 0.040862 -2.683912 1.436391 -0.000033 -0.000648 -0.000425
5 F 0.072224 1.160110 2.891409 0.000405 0.001800 0.001414
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 23688.8 date: Sun Mar 27 13:50:30 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 11725.5
Time prior to 1st pass: 11725.5
Total DFT energy = -550.993137610375
One electron energy = -1427.405907888113
Coulomb energy = 602.949155117755
Exchange-Corr. energy = -61.276355394722
Nuclear repulsion energy = 334.739970554704
Numeric. integr. density = 56.000001518781
Total iterative time = 125.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000044 -0.000031 0.000036
2 O 0.551067 2.752555 -2.299031 -0.000005 -0.000031 0.000006
3 C -0.561270 -0.295562 0.918630 0.000189 0.001238 0.000823
4 F 0.040862 -2.683912 1.436391 0.000042 0.000687 0.000428
5 F 0.072224 1.140110 2.891409 -0.000448 -0.001815 -0.001457
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 24252.4 date: Sun Mar 27 13:59:54 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 12004.1
Time prior to 1st pass: 12004.2
Total DFT energy = -550.993133421314
One electron energy = -1426.841053589728
Coulomb energy = 602.669833874414
Exchange-Corr. energy = -61.272418508698
Nuclear repulsion energy = 334.450504802698
Numeric. integr. density = 56.000001882680
Total iterative time = 125.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000139 -0.000400 -0.000293
2 O 0.551067 2.752555 -2.299031 0.000051 0.000095 -0.000009
3 C -0.561270 -0.295562 0.918630 -0.000233 -0.000772 -0.002254
4 F 0.040862 -2.683912 1.436391 0.000024 -0.000238 0.000097
5 F 0.072224 1.150110 2.901409 0.000619 0.001419 0.002630
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 24819.2 date: Sun Mar 27 14:09:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 12285.1
Time prior to 1st pass: 12285.1
Total DFT energy = -550.993133074032
One electron energy = -1427.536832401953
Coulomb energy = 603.013570610891
Exchange-Corr. energy = -61.276716210937
Nuclear repulsion energy = 334.806844927968
Numeric. integr. density = 56.000001446141
Total iterative time = 125.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000177 0.000232 0.000332
2 O 0.551067 2.752555 -2.299031 -0.000039 -0.000024 -0.000007
3 C -0.561270 -0.295562 0.918630 0.000293 0.000804 0.002268
4 F 0.040862 -2.683912 1.436391 -0.000016 0.000266 -0.000104
5 F 0.072224 1.150110 2.881409 -0.000674 -0.001458 -0.002699
6 F -3.058375 -0.142456 0.568942 0.000000 0.000000 0.000000
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 25389.5 date: Sun Mar 27 14:18:51 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 12568.3
Time prior to 1st pass: 12568.4
Total DFT energy = -550.993126336406
One electron energy = -1427.608085823369
Coulomb energy = 603.049202284419
Exchange-Corr. energy = -61.277481726737
Nuclear repulsion energy = 334.843238929281
Numeric. integr. density = 56.000000831904
Total iterative time = 126.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000378 -0.000011 -0.000103
2 O 0.551067 2.752555 -2.299031 0.000046 -0.000012 0.000061
3 C -0.561270 -0.295562 0.918630 -0.002781 -0.000017 -0.000004
4 F 0.040862 -2.683912 1.436391 -0.000352 0.000418 -0.000135
5 F 0.072224 1.150110 2.891409 -0.000378 -0.000202 -0.000387
6 F -3.048375 -0.142456 0.568942 0.003929 -0.000210 0.000462
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 25955.4 date: Sun Mar 27 14:28:17 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 12848.9
Time prior to 1st pass: 12848.9
Total DFT energy = -550.993127135088
One electron energy = -1426.770745999046
Coulomb energy = 602.634669779303
Exchange-Corr. energy = -61.271677763563
Nuclear repulsion energy = 334.414626848218
Numeric. integr. density = 56.000001955009
Total iterative time = 134.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000410 -0.000160 0.000136
2 O 0.551067 2.752555 -2.299031 -0.000034 0.000082 -0.000076
3 C -0.561270 -0.295562 0.918630 0.002710 0.000011 -0.000050
4 F 0.040862 -2.683912 1.436391 0.000356 -0.000385 0.000128
5 F 0.072224 1.150110 2.891409 0.000339 0.000208 0.000372
6 F -3.068375 -0.142456 0.568942 -0.003793 0.000207 -0.000430
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 26550.8 date: Sun Mar 27 14:38:12 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 13144.8
Time prior to 1st pass: 13144.8
Total DFT energy = -550.993143235625
One electron energy = -1427.179059938506
Coulomb energy = 602.836726632437
Exchange-Corr. energy = -61.274276079115
Nuclear repulsion energy = 334.623466149560
Numeric. integr. density = 56.000001780384
Total iterative time = 134.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000052 -0.000068 0.000037
2 O 0.551067 2.752555 -2.299031 -0.000001 0.000074 -0.000026
3 C -0.561270 -0.295562 0.918630 0.000076 -0.000765 0.000000
4 F 0.040862 -2.683912 1.436391 0.000565 -0.000152 0.000104
5 F 0.072224 1.150110 2.891409 -0.000309 0.000061 -0.000145
6 F -3.058375 -0.132456 0.568942 -0.000206 0.000785 -0.000010
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 27131.8 date: Sun Mar 27 14:47:53 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 13433.1
Time prior to 1st pass: 13433.2
Total DFT energy = -550.993143244460
One electron energy = -1427.197231955428
Coulomb energy = 602.845955514513
Exchange-Corr. energy = -61.274828630709
Nuclear repulsion energy = 334.632961827164
Numeric. integr. density = 56.000001583890
Total iterative time = 125.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000090 -0.000103 -0.000005
2 O 0.551067 2.752555 -2.299031 0.000012 -0.000004 0.000010
3 C -0.561270 -0.295562 0.918630 -0.000027 0.000751 -0.000039
4 F 0.040862 -2.683912 1.436391 -0.000562 0.000180 -0.000109
5 F 0.072224 1.150110 2.891409 0.000275 -0.000051 0.000136
6 F -3.058375 -0.152456 0.568942 0.000212 -0.000781 0.000024
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 27695.3 date: Sun Mar 27 14:57:17 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 13712.2
Time prior to 1st pass: 13712.2
Total DFT energy = -550.993143010582
One electron energy = -1427.214015892863
Coulomb energy = 602.854283469431
Exchange-Corr. energy = -61.275170957604
Nuclear repulsion energy = 334.641760370454
Numeric. integr. density = 56.000001037887
Total iterative time = 126.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000248 -0.000074 0.000129
2 O 0.551067 2.752555 -2.299031 0.000001 0.000035 -0.000031
3 C -0.561270 -0.295562 0.918630 0.000067 0.000045 -0.000804
4 F 0.040862 -2.683912 1.436391 -0.000196 0.000122 0.000091
5 F 0.072224 1.150110 2.891409 -0.000548 -0.000135 -0.000110
6 F -3.058375 -0.142456 0.578942 0.000451 -0.000013 0.000757
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 28272.4 date: Sun Mar 27 15:06:54 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 13999.1
Time prior to 1st pass: 13999.1
Total DFT energy = -550.993143135539
One electron energy = -1427.162308804769
Coulomb energy = 602.828404682557
Exchange-Corr. energy = -61.273933418074
Nuclear repulsion energy = 334.614694404747
Numeric. integr. density = 56.000001019177
Total iterative time = 127.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000210 -0.000097 -0.000097
2 O 0.551067 2.752555 -2.299031 0.000009 0.000035 0.000016
3 C -0.561270 -0.295562 0.918630 -0.000023 -0.000057 0.000764
4 F 0.040862 -2.683912 1.436391 0.000206 -0.000096 -0.000094
5 F 0.072224 1.150110 2.891409 0.000510 0.000142 0.000100
6 F -3.058375 -0.142456 0.558942 -0.000442 0.000022 -0.000745
7 F 2.305475 -1.047992 -2.493630 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 28838.7 date: Sun Mar 27 15:16:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 14280.3
Time prior to 1st pass: 14280.4
Total DFT energy = -550.993139438871
One electron energy = -1426.944486635459
Coulomb energy = 602.722118805778
Exchange-Corr. energy = -61.273195302400
Nuclear repulsion energy = 334.502423693209
Numeric. integr. density = 56.000001257619
Total iterative time = 125.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.001368 0.000636 0.000762
2 O 0.551067 2.752555 -2.299031 0.000042 0.000461 -0.000027
3 C -0.561270 -0.295562 0.918630 -0.000007 0.000304 0.000068
4 F 0.040862 -2.683912 1.436391 0.000010 -0.000063 0.000026
5 F 0.072224 1.150110 2.891409 -0.000037 0.000003 0.000089
6 F -3.058375 -0.142456 0.568942 -0.000052 -0.000027 0.000028
7 F 2.315475 -1.047992 -2.493630 0.001411 -0.001314 -0.000946
atom: 7 xyz: 1(-) wall time: 29408.3 date: Sun Mar 27 15:25:50 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 14563.8
Time prior to 1st pass: 14563.8
Total DFT energy = -550.993138985244
One electron energy = -1427.432573308160
Coulomb energy = 602.960882242720
Exchange-Corr. energy = -61.275923027763
Nuclear repulsion energy = 334.754475107959
Numeric. integr. density = 56.000001499737
Total iterative time = 125.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.001423 -0.000841 -0.000748
2 O 0.551067 2.752555 -2.299031 -0.000032 -0.000388 0.000009
3 C -0.561270 -0.295562 0.918630 0.000049 -0.000317 -0.000112
4 F 0.040862 -2.683912 1.436391 -0.000002 0.000089 -0.000030
5 F 0.072224 1.150110 2.891409 0.000003 0.000007 -0.000098
6 F -3.058375 -0.142456 0.568942 0.000059 0.000032 -0.000014
7 F 2.295475 -1.047992 -2.493630 -0.001500 0.001418 0.000994
atom: 7 xyz: 2(+) wall time: 29975.5 date: Sun Mar 27 15:35:17 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 14844.4
Time prior to 1st pass: 14844.4
Total DFT energy = -550.993134459965
One electron energy = -1427.376788372998
Coulomb energy = 602.932666729182
Exchange-Corr. energy = -61.276457310944
Nuclear repulsion energy = 334.727444494795
Numeric. integr. density = 56.000001494917
Total iterative time = 129.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000836 -0.001553 -0.000540
2 O 0.551067 2.752555 -2.299031 0.000518 -0.000725 -0.000144
3 C -0.561270 -0.295562 0.918630 0.000104 -0.000141 0.000045
4 F 0.040862 -2.683912 1.436391 -0.000049 0.000127 0.000002
5 F 0.072224 1.150110 2.891409 -0.000017 0.000022 -0.000022
6 F -3.058375 -0.142456 0.568942 0.000017 0.000021 -0.000019
7 F 2.305475 -1.037992 -2.493630 -0.001408 0.002248 0.000678
atom: 7 xyz: 2(-) wall time: 30566.0 date: Sun Mar 27 15:45:07 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 15138.3
Time prior to 1st pass: 15138.3
Total DFT energy = -550.993135327333
One electron energy = -1427.000568072465
Coulomb energy = 602.750494510807
Exchange-Corr. energy = -61.272673828898
Nuclear repulsion energy = 334.529612063223
Numeric. integr. density = 56.000001835212
Total iterative time = 126.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000764 0.001342 0.000551
2 O 0.551067 2.752555 -2.299031 -0.000497 0.000790 0.000124
3 C -0.561270 -0.295562 0.918630 -0.000062 0.000131 -0.000086
4 F 0.040862 -2.683912 1.436391 0.000057 -0.000100 -0.000007
5 F 0.072224 1.150110 2.891409 -0.000017 -0.000013 0.000013
6 F -3.058375 -0.142456 0.568942 -0.000009 -0.000016 0.000033
7 F 2.305475 -1.057992 -2.493630 0.001292 -0.002133 -0.000629
atom: 7 xyz: 3(+) wall time: 31138.0 date: Sun Mar 27 15:54:39 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 15420.8
Time prior to 1st pass: 15420.8
Total DFT energy = -550.993141235491
One electron energy = -1427.408315109071
Coulomb energy = 602.949409583628
Exchange-Corr. energy = -61.275253724623
Nuclear repulsion energy = 334.741018014575
Numeric. integr. density = 56.000000921481
Total iterative time = 125.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 0.000737 -0.000523 -0.001211
2 O 0.551067 2.752555 -2.299031 -0.000059 0.000005 0.000300
3 C -0.561270 -0.295562 0.918630 0.000237 -0.000253 -0.000000
4 F 0.040862 -2.683912 1.436391 0.000021 0.000044 -0.000047
5 F 0.072224 1.150110 2.891409 -0.000019 0.000002 -0.000085
6 F -3.058375 -0.142456 0.568942 0.000094 0.000027 -0.000043
7 F 2.305475 -1.047992 -2.483630 -0.001011 0.000697 0.001086
atom: 7 xyz: 3(-) wall time: 31713.2 date: Sun Mar 27 16:04:14 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 15706.6
Time prior to 1st pass: 15706.7
Total DFT energy = -550.993141538641
One electron energy = -1426.968617050293
Coulomb energy = 602.733556281206
Exchange-Corr. energy = -61.273855900972
Nuclear repulsion energy = 334.515775131418
Numeric. integr. density = 56.000001369259
Total iterative time = 133.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.800801 0.706892 -1.474454 -0.000689 0.000342 0.001239
2 O 0.551067 2.752555 -2.299031 0.000070 0.000069 -0.000316
3 C -0.561270 -0.295562 0.918630 -0.000192 0.000240 -0.000041
4 F 0.040862 -2.683912 1.436391 -0.000012 -0.000018 0.000042
5 F 0.072224 1.150110 2.891409 -0.000015 0.000008 0.000077
6 F -3.058375 -0.142456 0.568942 -0.000086 -0.000022 0.000056
7 F 2.305475 -1.047992 -2.503630 0.000925 -0.000618 -0.001058
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.3447 -0.1153 -0.1062 -0.0919 0.0574 -0.0077 -0.0926 -0.0326
2 -0.1153 0.9554 -0.2711 0.0759 -0.7382 0.2880 -0.0268 -0.0489
3 -0.1062 -0.2711 0.5088 -0.0137 0.3019 -0.2232 0.0422 0.0303
4 -0.0919 0.0759 -0.0137 0.0691 -0.1126 0.0093 0.0153 -0.0050
5 0.0574 -0.7382 0.3019 -0.1126 0.8432 -0.3133 0.0122 -0.0267
6 -0.0077 0.2880 -0.2232 0.0093 -0.3133 0.1941 -0.0063 0.0309
7 -0.0926 -0.0268 0.0422 0.0153 0.0122 -0.0063 0.5061 -0.0074
8 -0.0326 -0.0489 0.0303 -0.0050 -0.0267 0.0309 -0.0074 0.5307
9 0.0457 0.0221 -0.1460 0.0035 0.0079 0.0067 -0.0359 -0.0212
10 0.0057 -0.0001 0.0042 -0.0007 -0.0047 0.0027 -0.0815 0.0346
11 0.0217 -0.0379 -0.0031 -0.0062 -0.0020 0.0091 0.0274 -0.2540
12 -0.0074 0.0247 0.0054 0.0034 0.0073 -0.0095 -0.0033 0.0554
13 0.0107 0.0055 0.0064 -0.0010 -0.0016 0.0010 -0.0788 -0.0160
14 -0.0026 -0.0055 -0.0021 0.0011 0.0067 -0.0014 -0.0164 -0.1237
15 -0.0158 -0.0316 -0.0313 0.0045 0.0059 -0.0001 -0.0263 -0.0788
16 -0.0394 0.0075 -0.0119 0.0040 -0.0047 0.0068 -0.2745 -0.0014
17 -0.0071 0.0018 0.0021 -0.0007 0.0039 -0.0018 0.0052 -0.0758
18 0.0229 0.0012 0.0113 -0.0004 0.0000 -0.0024 0.0045 0.0051
19 -0.1395 0.0738 0.0755 0.0037 0.0425 -0.0018 -0.0028 0.0311
20 0.0800 -0.1448 -0.0545 0.0507 -0.0757 -0.0134 0.0083 -0.0136
21 0.0713 -0.0432 -0.1225 -0.0065 -0.0032 0.0308 0.0215 -0.0246
9 10 11 12 13 14 15 16
1 0.0457 0.0057 0.0217 -0.0074 0.0107 -0.0026 -0.0158 -0.0394
2 0.0221 -0.0001 -0.0379 0.0247 0.0055 -0.0055 -0.0316 0.0075
3 -0.1460 0.0042 -0.0031 0.0054 0.0064 -0.0021 -0.0313 -0.0119
4 0.0035 -0.0007 -0.0062 0.0034 -0.0010 0.0011 0.0045 0.0040
5 0.0079 -0.0047 -0.0020 0.0073 -0.0016 0.0067 0.0059 -0.0047
6 0.0067 0.0027 0.0091 -0.0095 0.0010 -0.0014 -0.0001 0.0068
7 -0.0359 -0.0815 0.0274 -0.0033 -0.0788 -0.0164 -0.0263 -0.2745
8 -0.0212 0.0346 -0.2540 0.0554 -0.0160 -0.1237 -0.0788 -0.0014
9 0.5357 -0.0067 0.0641 -0.0994 -0.0204 -0.0829 -0.2261 0.0023
10 -0.0067 0.0965 -0.0761 0.0172 0.0139 -0.0037 0.0020 -0.0354
11 0.0641 -0.0761 0.3686 -0.0591 -0.0005 -0.0667 -0.0252 0.0402
12 -0.0994 0.0172 -0.0591 0.0874 0.0023 -0.0427 0.0100 -0.0131
13 -0.0204 0.0139 -0.0005 0.0023 0.0918 0.0427 0.0646 -0.0359
14 -0.0829 -0.0037 -0.0667 -0.0427 0.0427 0.1807 0.1437 -0.0205
15 -0.2261 0.0020 -0.0252 0.0100 0.0646 0.1437 0.2665 -0.0379
16 0.0023 -0.0354 0.0402 -0.0131 -0.0359 -0.0205 -0.0379 0.3861
17 0.0020 0.0564 -0.0166 0.0107 -0.0292 0.0056 -0.0141 -0.0209
18 -0.0784 -0.0201 0.0109 0.0093 -0.0529 -0.0138 -0.0105 0.0446
19 0.0090 0.0006 -0.0076 0.0028 -0.0020 -0.0002 0.0093 -0.0055
20 0.0065 -0.0053 0.0113 0.0005 -0.0000 0.0018 -0.0018 0.0013
21 0.0020 0.0017 0.0031 -0.0045 -0.0002 -0.0003 -0.0081 0.0090
17 18 19 20 21
1 -0.0071 0.0229 -0.1395 0.0800 0.0713
2 0.0018 0.0012 0.0738 -0.1448 -0.0432
3 0.0021 0.0113 0.0755 -0.0545 -0.1225
4 -0.0007 -0.0004 0.0037 0.0507 -0.0065
5 0.0039 0.0000 0.0425 -0.0757 -0.0032
6 -0.0018 -0.0024 -0.0018 -0.0134 0.0308
7 0.0052 0.0045 -0.0028 0.0083 0.0215
8 -0.0758 0.0051 0.0311 -0.0136 -0.0246
9 0.0020 -0.0784 0.0090 0.0065 0.0020
10 0.0564 -0.0201 0.0006 -0.0053 0.0017
11 -0.0166 0.0109 -0.0076 0.0113 0.0031
12 0.0107 0.0093 0.0028 0.0005 -0.0045
13 -0.0292 -0.0529 -0.0020 -0.0000 -0.0002
14 0.0056 -0.0138 -0.0002 0.0018 -0.0003
15 -0.0141 -0.0105 0.0093 -0.0018 -0.0081
16 -0.0209 0.0446 -0.0055 0.0013 0.0090
17 0.0783 -0.0017 -0.0030 0.0019 0.0025
18 -0.0017 0.0751 0.0021 -0.0026 -0.0050
19 -0.0030 0.0021 0.1455 -0.1358 -0.0969
20 0.0019 -0.0026 -0.1358 0.2190 0.0656
21 0.0025 -0.0050 -0.0969 0.0656 0.1072
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.8166 [ 3.9224]
d_dipole_x/ = -0.5145 [ -2.4714]
d_dipole_x/ = -0.4217 [ -2.0257]
d_dipole_x/ = -0.3626 [ -1.7414]
d_dipole_x/ = 0.1474 [ 0.7080]
d_dipole_x/ = 0.0732 [ 0.3517]
d_dipole_x/ = 1.6031 [ 7.7002]
d_dipole_x/ = -0.0325 [ -0.1563]
d_dipole_x/ = 0.1876 [ 0.9011]
d_dipole_x/ = -0.2997 [ -1.4397]
d_dipole_x/ = 0.1197 [ 0.5750]
d_dipole_x/ = -0.0242 [ -0.1163]
d_dipole_x/ = -0.3075 [ -1.4771]
d_dipole_x/ = -0.1020 [ -0.4898]
d_dipole_x/ = -0.1035 [ -0.4972]
d_dipole_x/ = -0.8734 [ -4.1949]
d_dipole_x/ = -0.0051 [ -0.0245]
d_dipole_x/ = -0.0021 [ -0.0100]
d_dipole_x/ = -0.4887 [ -2.3473]
d_dipole_x/ = 0.3349 [ 1.6084]
d_dipole_x/ = 0.3106 [ 1.4916]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.4366 [ -2.0969]
d_dipole_y/ = 1.5236 [ 7.3182]
d_dipole_y/ = -0.0165 [ -0.0794]
d_dipole_y/ = -0.0077 [ -0.0372]
d_dipole_y/ = -0.8584 [ -4.1233]
d_dipole_y/ = 0.2446 [ 1.1749]
d_dipole_y/ = 0.0149 [ 0.0717]
d_dipole_y/ = 1.6837 [ 8.0872]
d_dipole_y/ = 0.0112 [ 0.0540]
d_dipole_y/ = 0.0649 [ 0.3117]
d_dipole_y/ = -0.8457 [ -4.0621]
d_dipole_y/ = 0.2398 [ 1.1516]
d_dipole_y/ = -0.1084 [ -0.5209]
d_dipole_y/ = -0.4294 [ -2.0624]
d_dipole_y/ = -0.2352 [ -1.1299]
d_dipole_y/ = -0.0099 [ -0.0476]
d_dipole_y/ = -0.2478 [ -1.1902]
d_dipole_y/ = 0.0499 [ 0.2395]
d_dipole_y/ = 0.3623 [ 1.7402]
d_dipole_y/ = -0.6195 [ -2.9758]
d_dipole_y/ = -0.2232 [ -1.0723]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.4252 [ -2.0424]
d_dipole_z/ = 0.0048 [ 0.0229]
d_dipole_z/ = 0.8917 [ 4.2829]
d_dipole_z/ = 0.1313 [ 0.6309]
d_dipole_z/ = 0.1332 [ 0.6398]
d_dipole_z/ = -0.5086 [ -2.4428]
d_dipole_z/ = 0.1606 [ 0.7716]
d_dipole_z/ = 0.0696 [ 0.3342]
d_dipole_z/ = 1.4720 [ 7.0703]
d_dipole_z/ = 0.0042 [ 0.0201]
d_dipole_z/ = 0.1586 [ 0.7620]
d_dipole_z/ = -0.3650 [ -1.7530]
d_dipole_z/ = -0.0491 [ -0.2357]
d_dipole_z/ = -0.2266 [ -1.0882]
d_dipole_z/ = -0.7184 [ -3.4507]
d_dipole_z/ = -0.0502 [ -0.2410]
d_dipole_z/ = 0.0194 [ 0.0932]
d_dipole_z/ = -0.3335 [ -1.6016]
d_dipole_z/ = 0.2894 [ 1.3900]
d_dipole_z/ = -0.1668 [ -0.8014]
d_dipole_z/ = -0.4047 [ -1.9441]
triangle hessian written to /home/bylaska/SNWC/tntjob_44581/dft-b3lyp-C2F4O1-44581.hess
derivative dipole written to /home/bylaska/SNWC/tntjob_44581/dft-b3lyp-C2F4O1-44581.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/SNWC/tntjob_44581/dft-b3lyp-C2F4O1-44581.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 8.0080063D-01 7.0689227D-01 -1.4744544D+00 1.2000000D+01
O 2 5.5106716D-01 2.7525551D+00 -2.2990314D+00 1.5994910D+01
C 3 -5.6127039D-01 -2.9556212D-01 9.1863005D-01 1.2000000D+01
F 4 4.0861607D-02 -2.6839118D+00 1.4363912D+00 1.8998400D+01
F 5 7.2224453D-02 1.1501096D+00 2.8914094D+00 1.8998400D+01
F 6 -3.0583750D+00 -1.4245610D-01 5.6894183D-01 1.8998400D+01
F 7 2.3054751D+00 -1.0479916D+00 -2.4936304D+00 1.8998400D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.87238D+01
2 -9.60652D+00 7.96127D+01
3 -8.84803D+00 -2.25938D+01 4.24008D+01
4 -6.63322D+00 5.48025D+00 -9.89169D-01 4.31933D+00
5 4.14585D+00 -5.32836D+01 2.17879D+01 -7.03857D+00 5.27197D+01
6 -5.53948D-01 2.07876D+01 -1.61076D+01 5.80236D-01 -1.95866D+01 1.21330D+01
7 -7.71795D+00 -2.23475D+00 3.51697D+00 1.10277D+00 8.79923D-01 -4.52812D-01 4.21760D+01
8 -2.71812D+00 -4.07856D+00 2.52894D+00 -3.64106D-01 -1.92661D+00 2.23003D+00 -6.17970D-01 4.42254D+01
9 3.80561D+00 1.84494D+00 -1.21677D+01 2.50585D-01 5.69860D-01 4.80988D-01 -2.98910D+00 -1.76418D+00 4.46394D+01
10 3.76213D-01 -8.88051D-03 2.80537D-01 -3.81527D-02 -2.67196D-01 1.52224D-01 -5.39720D+00 2.28863D+00 -4.43515D-01 5.07843D+00
11 1.43896D+00 -2.51282D+00 -2.03190D-01 -3.54624D-01 -1.15639D-01 5.22091D-01 1.81318D+00 -1.68201D+01 4.24522D+00 -4.00704D+00
12 -4.91749D-01 1.63497D+00 3.55769D-01 1.97041D-01 4.18920D-01 -5.44523D-01 -2.16149D-01 3.66908D+00 -6.58535D+00 9.06653D-01
13 7.06468D-01 3.63590D-01 4.24359D-01 -5.60946D-02 -9.05553D-02 5.96912D-02 -5.21927D+00 -1.06083D+00 -1.35213D+00 7.32259D-01
14 -1.70862D-01 -3.63688D-01 -1.40841D-01 6.54077D-02 3.83418D-01 -8.16681D-02 -1.08744D+00 -8.19120D+00 -5.49243D+00 -1.95679D-01
15 -1.04547D+00 -2.09275D+00 -2.07233D+00 2.59770D-01 3.41014D-01 -5.69629D-03 -1.74216D+00 -5.21970D+00 -1.49748D+01 1.05845D-01
16 -2.61001D+00 4.96001D-01 -7.91169D-01 2.31718D-01 -2.68949D-01 3.92898D-01 -1.81811D+01 -9.43383D-02 1.52608D-01 -1.86432D+00
17 -4.71183D-01 1.15920D-01 1.38922D-01 -3.78164D-02 2.24974D-01 -1.02989D-01 3.43018D-01 -5.01941D+00 1.31409D-01 2.96775D+00
18 1.51482D+00 7.68839D-02 7.49645D-01 -2.12717D-02 2.69722D-04 -1.35324D-01 2.96891D-01 3.35813D-01 -5.19099D+00 -1.05746D+00
19 -9.23928D+00 4.88903D+00 5.00110D+00 2.14129D-01 2.43764D+00 -1.02978D-01 -1.87004D-01 2.05735D+00 5.96966D-01 3.01436D-02
20 5.29896D+00 -9.58710D+00 -3.61258D+00 2.90987D+00 -4.34335D+00 -7.69422D-01 5.48884D-01 -8.99982D-01 4.33154D-01 -2.79669D-01
21 4.72424D+00 -2.86261D+00 -8.11355D+00 -3.70755D-01 -1.86163D-01 1.76826D+00 1.42149D+00 -1.63048D+00 1.34454D-01 8.89822D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.93991D+01
12 -3.10995D+00 4.59983D+00
13 -2.45830D-02 1.21205D-01 4.83354D+00
14 -3.51295D+00 -2.24541D+00 2.24605D+00 9.51394D+00
15 -1.32438D+00 5.28849D-01 3.39938D+00 7.56292D+00 1.40249D+01
16 2.11468D+00 -6.91678D-01 -1.88719D+00 -1.08022D+00 -1.99671D+00 2.03228D+01
17 -8.73638D-01 5.60983D-01 -1.53592D+00 2.95117D-01 -7.40917D-01 -1.09911D+00 4.11971D+00
18 5.73667D-01 4.88468D-01 -2.78267D+00 -7.28439D-01 -5.53320D-01 2.34943D+00 -8.97019D-02 3.95314D+00
19 -4.00272D-01 1.47733D-01 -1.03735D-01 -1.04989D-02 4.91860D-01 -2.91530D-01 -1.55557D-01 1.11317D-01 7.66021D+00
20 5.96138D-01 2.48594D-02 -8.06958D-04 9.46802D-02 -9.34951D-02 6.86913D-02 9.91884D-02 -1.37005D-01 -7.14839D+00 1.15299D+01
21 1.64606D-01 -2.34588D-01 -1.03814D-02 -1.50074D-02 -4.27247D-01 4.72709D-01 1.29123D-01 -2.61905D-01 -5.10048D+00 3.45074D+00
21
----- ----- ----- ----- -----
21 5.64267D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -87.63 -53.65 -32.82 -28.66 -18.81 21.55
1 -0.06398 -0.03395 0.02469 -0.05422 -0.02016 0.05172
2 0.07225 -0.01458 0.02641 0.00252 0.01031 0.03324
3 0.01485 -0.03641 -0.07751 -0.01382 -0.03445 0.03472
4 -0.09844 -0.02110 -0.00857 -0.15064 -0.01058 0.01035
5 0.05595 -0.01198 0.00863 -0.01012 0.01980 0.02110
6 -0.00901 -0.03396 -0.11283 -0.01514 -0.01357 0.01674
7 -0.04729 -0.07771 0.03939 0.00900 0.00925 0.00980
8 0.07039 -0.02483 0.04296 -0.05474 0.00673 0.00068
9 0.02544 -0.06583 -0.06266 -0.00078 -0.01850 -0.00312
10 -0.03981 -0.09286 0.02111 0.04646 0.10499 0.04490
11 0.06959 -0.02988 0.03676 -0.05545 0.04310 0.01207
12 0.02255 -0.07101 -0.06822 -0.05000 0.03819 0.00835
13 -0.03738 -0.09633 0.07721 0.03593 -0.06571 -0.07099
14 0.06885 -0.03913 0.03718 -0.07738 0.07631 0.00994
15 0.02297 -0.04752 -0.06938 0.00908 -0.04719 0.01667
16 -0.04881 -0.07093 0.03773 0.00017 0.00349 0.01609
17 0.06356 -0.01135 0.06811 -0.07565 -0.10581 -0.04936
18 0.03963 -0.09714 -0.03401 0.05692 -0.03925 -0.06766
19 -0.03670 -0.00973 0.05970 0.01780 -0.06774 0.14025
20 0.08236 -0.00782 0.03656 0.06761 -0.00330 0.07753
21 0.03280 -0.01225 -0.04265 -0.01954 -0.08141 0.09010
7 8 9 10 11 12
Frequency 49.34 243.09 251.38 374.42 415.92 509.08
1 0.02310 0.00646 0.02368 0.03686 -0.01706 0.05666
2 0.07182 -0.03836 0.00075 -0.00286 0.08055 0.02299
3 0.01655 0.00086 0.01547 -0.04910 -0.01872 0.04227
4 0.06844 -0.05371 -0.08075 0.06508 0.04887 -0.02101
5 0.11414 -0.00570 -0.03488 -0.01128 0.06270 -0.00980
6 0.10777 0.09926 -0.04038 -0.08178 -0.09519 -0.01497
7 0.01366 0.00546 0.05445 -0.01713 0.00072 0.05436
8 0.00663 -0.03799 0.01335 -0.00422 -0.00573 0.02273
9 -0.01527 -0.00825 0.03752 0.02528 0.00127 0.04040
10 0.00774 -0.07515 0.00855 -0.03308 -0.06210 -0.10663
11 -0.00897 -0.03214 0.00183 -0.00596 -0.00634 -0.04365
12 -0.07838 0.10996 0.03819 0.04771 0.08489 -0.07942
13 0.00419 0.04431 -0.03630 -0.07235 0.08160 -0.00975
14 -0.04941 0.03616 -0.04679 -0.02269 -0.05012 0.10870
15 0.02805 -0.07209 0.10680 0.05709 0.00874 0.02839
16 0.01439 0.01222 0.07462 -0.02689 0.00195 0.07460
17 0.01956 0.01181 0.06263 -0.00389 -0.08397 -0.08204
18 -0.02346 -0.04158 -0.11026 0.09121 -0.04778 0.01970
19 -0.04028 0.05113 -0.03297 0.06600 -0.04794 -0.01212
20 0.07372 0.04856 -0.01328 0.04421 0.03557 -0.00641
21 -0.07846 -0.07568 -0.04482 -0.11209 0.04371 -0.01053
13 14 15 16 17 18
Frequency 578.88 691.93 763.79 794.42 1088.82 1173.64
1 0.00935 -0.04220 0.18853 0.01717 0.11886 0.02628
2 -0.04350 -0.04315 0.08080 0.05395 -0.06669 0.01114
3 0.00938 0.08013 0.14103 -0.06276 -0.11814 0.01969
4 -0.01337 0.06507 -0.04520 -0.03390 -0.01144 -0.00531
5 -0.04036 -0.09010 -0.01867 0.09175 -0.03187 -0.00244
6 0.03975 -0.03636 -0.03338 -0.00364 0.03142 -0.00398
7 -0.03818 -0.04072 -0.01570 -0.02335 0.06679 -0.18836
8 0.07026 -0.02610 -0.00716 -0.02218 0.05309 -0.08057
9 0.01197 0.06929 -0.00971 0.04421 -0.11854 -0.14187
10 -0.02462 0.04340 0.01605 0.03597 0.00261 0.01226
11 0.12274 -0.06368 0.00425 -0.09401 -0.03673 0.00598
12 -0.03357 -0.02309 0.01139 0.00296 0.01713 0.00935
13 0.07951 0.04283 0.00548 0.03550 0.00310 0.02452
14 -0.01208 0.06137 -0.02919 0.06639 0.01835 0.03985
15 0.07124 0.02187 -0.05667 0.05985 0.05023 0.06375
16 -0.06924 -0.05487 -0.06519 -0.08679 -0.05360 0.07669
17 -0.07246 0.02072 0.00679 0.01470 -0.00458 0.00264
18 -0.03877 -0.05084 0.01297 -0.03317 0.00895 0.01260
19 0.04361 -0.03457 -0.02502 0.04883 -0.06066 -0.00473
20 -0.02223 0.10176 -0.01485 -0.08557 0.05819 -0.00202
21 -0.04542 -0.01137 -0.02211 -0.01487 0.04754 -0.00342
19 20 21
Frequency 1212.26 1308.18 1934.27
1 0.01191 -0.11187 0.01674
2 -0.01426 0.04910 -0.20482
3 -0.00733 0.12030 0.09446
4 -0.00493 0.01448 -0.01570
5 -0.00324 -0.01815 0.14116
6 0.00817 -0.00796 -0.06022
7 -0.12030 0.09169 0.00939
8 0.22168 0.07748 0.00514
9 0.03388 -0.16593 -0.01543
10 0.02201 0.00065 -0.00034
11 -0.07848 -0.04300 0.00213
12 0.01455 0.02303 -0.00055
13 0.00100 -0.00192 -0.00032
14 -0.03345 0.00854 0.00109
15 -0.03224 0.03060 0.00290
16 0.04524 -0.03024 -0.00306
17 -0.01590 -0.00312 0.00000
18 -0.00024 0.00953 0.00095
19 0.00577 0.03289 -0.00195
20 -0.00315 -0.02834 0.00618
21 -0.00602 -0.02783 -0.00122
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -87.635 || -0.029 0.166 -0.001
2 -53.650 || 0.060 0.024 0.041
3 -32.820 || 0.006 0.017 0.013
4 -28.663 || 0.062 -0.012 -0.029
5 -18.807 || -0.019 -0.005 0.006
6 21.549 || 0.023 0.001 0.010
7 49.342 || 0.002 -0.035 -0.057
8 243.094 || 0.107 -0.241 -0.133
9 251.381 || -0.296 -0.128 -0.197
10 374.419 || 0.018 -0.040 -0.002
11 415.922 || -0.090 0.216 0.006
12 509.076 || 0.332 0.169 0.260
13 578.884 || -0.111 0.070 0.107
14 691.933 || -0.401 -0.431 0.780
15 763.794 || 0.467 0.309 0.404
16 794.416 || 0.084 -0.312 0.092
17 1088.823 || 1.744 -0.377 -2.101
18 1173.637 || -1.946 -0.821 -1.457
19 1212.265 || -1.089 2.170 0.212
20 1308.183 || -0.383 1.603 -0.388
21 1934.266 || 0.570 -2.187 0.478
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -87.635 || 0.001227 0.028 1.197 0.195
2 -53.650 || 0.000256 0.006 0.250 0.041
3 -32.820 || 0.000021 0.000 0.020 0.003
4 -28.663 || 0.000208 0.005 0.203 0.033
5 -18.807 || 0.000019 0.000 0.018 0.003
6 21.549 || 0.000027 0.001 0.027 0.004
7 49.342 || 0.000194 0.004 0.189 0.031
8 243.094 || 0.003779 0.087 3.684 0.602
9 251.381 || 0.006181 0.143 6.026 0.984
10 374.419 || 0.000083 0.002 0.081 0.013
11 415.922 || 0.002369 0.055 2.310 0.377
12 509.076 || 0.008924 0.206 8.699 1.421
13 578.884 || 0.001237 0.029 1.205 0.197
14 691.933 || 0.041366 0.954 40.325 6.585
15 763.794 || 0.020670 0.477 20.150 3.290
16 794.416 || 0.004876 0.112 4.754 0.776
17 1088.823 || 0.329324 7.598 321.042 52.426
18 1173.637 || 0.285355 6.583 278.178 45.426
19 1212.265 || 0.257509 5.941 251.033 40.993
20 1308.183 || 0.124194 2.865 121.071 19.771
21 1934.266 || 0.231346 5.337 225.528 36.828
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.3755D-32
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.87786D+01
2 -9.87121D+00 8.00469D+01
3 -8.77947D+00 -2.25695D+01 4.23495D+01
4 -6.60083D+00 5.09145D+00 -8.98145D-01 4.33202D+00
5 4.34633D+00 -5.32534D+01 2.16716D+01 -6.91477D+00 5.24813D+01
6 -5.59013D-01 2.08615D+01 -1.61158D+01 5.06369D-01 -1.96339D+01 1.21705D+01
7 -7.65597D+00 -2.44092D+00 3.56283D+00 1.11814D+00 9.74935D-01 -4.65016D-01 4.24111D+01
8 -2.76987D+00 -3.79321D+00 2.51675D+00 -3.57972D-01 -1.96782D+00 2.24544D+00 -6.76604D-01 4.45223D+01
9 3.77159D+00 1.96966D+00 -1.21727D+01 2.65474D-01 4.78614D-01 5.34569D-01 -2.88923D+00 -1.70582D+00 4.47831D+01
10 3.86521D-01 -8.24946D-02 2.60665D-01 -2.62271D-02 -2.20806D-01 1.18802D-01 -5.28106D+00 2.22805D+00 -4.25168D-01 5.05510D+00
11 1.42609D+00 -2.38022D+00 -2.33965D-01 -3.27072D-01 -2.54049D-01 5.35228D-01 1.81135D+00 -1.67401D+01 4.26094D+00 -4.00655D+00
12 -6.03461D-01 1.78930D+00 3.46857D-01 1.88030D-01 4.01554D-01 -4.92881D-01 -1.93088D-01 3.73365D+00 -6.50984D+00 9.04106D-01
13 7.01376D-01 2.00201D-01 4.18049D-01 -4.71596D-02 -1.05523D-02 2.26421D-02 -5.10652D+00 -1.06884D+00 -1.29560D+00 7.20378D-01
14 -2.40171D-01 -1.68833D-01 -1.70289D-01 7.32156D-02 2.90639D-01 -5.53790D-02 -1.09532D+00 -8.07301D+00 -5.46923D+00 -1.88134D-01
15 -1.05237D+00 -1.99214D+00 -2.11172D+00 2.36843D-01 3.04677D-01 1.67500D-02 -1.71151D+00 -5.19966D+00 -1.49476D+01 1.03865D-01
16 -2.60025D+00 3.15664D-01 -7.65463D-01 2.39955D-01 -1.92934D-01 3.55074D-01 -1.81043D+01 -1.20053D-01 1.86233D-01 -1.87887D+00
17 -4.97787D-01 1.90667D-01 1.35403D-01 -5.41264D-02 1.70547D-01 -8.02342D-02 3.04162D-01 -4.88005D+00 1.58615D-01 2.97722D+00
18 1.45799D+00 2.42764D-01 6.78977D-01 -2.56729D-02 -7.53815D-02 -9.53790D-02 3.75899D-01 3.59555D-01 -5.10849D+00 -1.07984D+00
19 -9.21827D+00 4.68004D+00 5.05679D+00 2.15943D-01 2.53989D+00 -1.47290D-01 -1.55793D-01 2.02841D+00 5.89684D-01 1.74055D-02
20 5.37041D+00 -9.38151D+00 -3.67910D+00 2.89072D+00 -4.47448D+00 -7.48670D-01 5.62906D-01 -8.70868D-01 4.00829D-01 -2.85117D-01
21 4.69079D+00 -2.80974D+00 -8.11001D+00 -3.61004D-01 -2.19576D-01 1.78766D+00 1.42003D+00 -1.59835D+00 1.58279D-01 9.35994D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.93419D+01
12 -3.09807D+00 4.58009D+00
13 -1.79370D-02 1.05773D-01 4.82019D+00
14 -3.54978D+00 -2.26051D+00 2.25062D+00 9.48167D+00
15 -1.32153D+00 5.25367D-01 3.38536D+00 7.56379D+00 1.40168D+01
16 2.12699D+00 -6.90098D-01 -1.90122D+00 -1.07003D+00 -2.00045D+00 2.03106D+01
17 -9.04561D-01 5.48928D-01 -1.53398D+00 2.68442D-01 -7.37395D-01 -1.09829D+00 4.10207D+00
18 5.58722D-01 4.91168D-01 -2.80790D+00 -7.40219D-01 -5.59079D-01 2.33595D+00 -8.92725D-02 3.93960D+00
19 -3.75366D-01 1.40751D-01 -9.50780D-02 1.75250D-03 4.90507D-01 -2.95703D-01 -1.41399D-01 1.17856D-01 7.62530D+00
20 5.41412D-01 5.18191D-02 1.33559D-03 8.32188D-02 -6.87232D-02 6.28973D-02 1.04458D-01 -1.38759D-01 -7.14703D+00 1.15246D+01
21 1.69325D-01 -2.46326D-01 -6.57996D-03 -3.02274D-02 -4.40466D-01 4.89149D-01 1.17688D-01 -2.63807D-01 -5.10152D+00 3.44803D+00
21
----- ----- ----- ----- -----
21 5.62999D+00
center of mass
--------------
x = -0.00402459 y = -0.02408478 z = 0.01907595
moments of inertia (a.u.)
------------------
754.426885591550 5.096337158521 177.808767524547
5.096337158521 738.175986742282 78.886229517554
177.808767524547 78.886229517554 606.544892868159
Rotational Constants
--------------------
A= 0.127345 cm-1 ( 0.183217 K)
B= 0.081677 cm-1 ( 0.117513 K)
C= 0.067689 cm-1 ( 0.097387 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 16.209 kcal/mol ( 0.025830 au)
Thermal correction to Energy = 19.464 kcal/mol ( 0.031017 au)
Thermal correction to Enthalpy = 20.056 kcal/mol ( 0.031961 au)
Total Entropy = 74.890 cal/mol-K
- Translational = 40.142 cal/mol-K (mol. weight = 115.9885)
- Rotational = 27.217 cal/mol-K (symmetry # = 1)
- Vibrational = 7.531 cal/mol-K
Cv (constant volume heat capacity) = 17.838 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 11.879 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -21.35 -0.00 -0.00 -0.00 -0.00 0.00
1 0.01488 0.03346 0.00106 -0.07792 0.04724 0.02158
2 0.00490 -0.00995 -0.01300 0.04673 -0.02252 0.00052
3 0.01054 0.00729 -0.09563 -0.02274 -0.01805 0.01036
4 0.10219 0.04974 -0.01114 -0.07700 0.08923 0.09629
5 0.04319 -0.00998 -0.02925 0.06274 0.00247 0.00554
6 0.07837 0.00229 -0.13224 0.01671 0.03124 0.00020
7 0.00767 0.07024 0.01772 -0.03224 0.02300 -0.04340
8 0.00285 0.02566 0.02623 0.02070 -0.05378 0.05016
9 0.00585 0.04314 -0.06971 -0.00764 -0.04494 -0.00582
10 0.05901 0.04121 0.02956 -0.04363 -0.02520 -0.12428
11 0.02440 0.01809 0.03812 0.00628 -0.07828 0.03330
12 0.04509 0.04198 -0.02863 -0.06090 -0.10191 0.01047
13 -0.06134 0.13925 0.02283 0.02767 0.04796 -0.02704
14 0.04362 0.02511 0.06524 -0.01796 -0.11429 0.03704
15 -0.00478 0.02138 -0.09994 0.00145 -0.00861 -0.00146
16 0.00689 0.06498 0.01526 -0.03885 0.02667 -0.03370
17 -0.06493 0.06638 0.01026 0.05092 0.00413 0.12588
18 -0.03604 0.09854 -0.05914 0.05279 -0.04581 -0.04193
19 -0.10483 -0.01936 0.00224 -0.11875 0.01440 -0.01789
20 -0.04435 -0.04087 -0.02620 0.04875 -0.02750 -0.04908
21 -0.08061 -0.01747 -0.07115 -0.08650 -0.05796 0.03749
7 8 9 10 11 12
P.Frequency 0.00 243.32 251.44 374.27 416.05 509.27
1 0.04844 0.00755 0.02352 0.03660 -0.01831 0.05675
2 0.09481 -0.03908 0.00465 -0.00189 0.08133 0.02355
3 0.00914 0.00161 0.01706 -0.04903 -0.01867 0.04262
4 0.04085 -0.05341 -0.08148 0.06480 0.04669 -0.02117
5 0.10400 -0.00607 -0.03098 -0.01023 0.06318 -0.00929
6 0.03424 0.10114 -0.03850 -0.08126 -0.09566 -0.01464
7 0.03278 0.00679 0.05565 -0.01723 0.00036 0.05465
8 0.05221 -0.04029 0.01574 -0.00410 -0.00502 0.02309
9 -0.01761 -0.00800 0.03949 0.02521 0.00168 0.04075
10 0.04597 -0.07429 0.01190 -0.03304 -0.06166 -0.10608
11 0.04984 -0.03501 0.00423 -0.00597 -0.00525 -0.04322
12 -0.04389 0.10854 0.03789 0.04711 0.08551 -0.07905
13 0.00253 0.04491 -0.03526 -0.07223 0.08104 -0.00932
14 0.03050 0.03177 -0.04575 -0.02289 -0.04891 0.10912
15 0.00801 -0.07014 0.10988 0.05719 0.00887 0.02888
16 0.03502 0.01374 0.07557 -0.02708 0.00148 0.07502
17 0.03786 0.01007 0.06379 -0.00401 -0.08390 -0.08173
18 -0.03987 -0.04257 -0.10666 0.09159 -0.04712 0.02019
19 0.07176 0.05154 -0.03362 0.06556 -0.04884 -0.01216
20 0.12002 0.04841 -0.00906 0.04528 0.03666 -0.00581
21 0.00018 -0.07695 -0.04441 -0.11244 0.04402 -0.01035
13 14 15 16 17 18
P.Frequency 578.97 691.96 763.78 794.56 1089.01 1174.55
1 0.00965 -0.04171 0.18823 0.01712 0.11893 0.02613
2 -0.04354 -0.04322 0.08145 0.05433 -0.06632 0.01108
3 0.00928 0.08019 0.14106 -0.06275 -0.11833 0.01937
4 -0.01250 0.06542 -0.04572 -0.03457 -0.01124 -0.00543
5 -0.04035 -0.09021 -0.01795 0.09216 -0.03173 -0.00241
6 0.03948 -0.03644 -0.03293 -0.00371 0.03174 -0.00406
7 -0.03826 -0.04072 -0.01603 -0.02336 0.06680 -0.18867
8 0.07054 -0.02612 -0.00697 -0.02212 0.05358 -0.08088
9 0.01187 0.06918 -0.01001 0.04419 -0.11861 -0.14235
10 -0.02524 0.04340 0.01566 0.03601 0.00282 0.01189
11 0.12303 -0.06383 0.00464 -0.09378 -0.03700 0.00590
12 -0.03349 -0.02306 0.01096 0.00295 0.01675 0.00898
13 0.07944 0.04294 0.00480 0.03546 0.00318 0.02396
14 -0.01171 0.06138 -0.02937 0.06641 0.01799 0.03962
15 0.07117 0.02178 -0.05664 0.05981 0.05008 0.06351
16 -0.06932 -0.05496 -0.06548 -0.08692 -0.05338 0.07619
17 -0.07175 0.02083 0.00679 0.01469 -0.00468 0.00252
18 -0.03910 -0.05102 0.01275 -0.03290 0.00879 0.01208
19 0.04370 -0.03439 -0.02526 0.04850 -0.06046 -0.00480
20 -0.02265 0.10137 -0.01399 -0.08525 0.05846 -0.00193
21 -0.04518 -0.01137 -0.02212 -0.01502 0.04731 -0.00348
19 20 21
P.Frequency 1213.27 1308.35 1934.86
1 0.01208 -0.11197 0.01747
2 -0.01413 0.04916 -0.20531
3 -0.00737 0.12035 0.09413
4 -0.00499 0.01422 -0.01500
5 -0.00255 -0.01791 0.14075
6 0.00794 -0.00809 -0.06033
7 -0.12125 0.09104 0.00989
8 0.22173 0.07860 0.00455
9 0.03474 -0.16572 -0.01577
10 0.02157 0.00067 -0.00022
11 -0.07770 -0.04306 0.00187
12 0.01455 0.02321 -0.00079
13 0.00085 -0.00204 -0.00005
14 -0.03299 0.00870 0.00076
15 -0.03235 0.03048 0.00274
16 0.04522 -0.03019 -0.00278
17 -0.01528 -0.00303 -0.00014
18 -0.00033 0.00957 0.00063
19 0.00553 0.03282 -0.00160
20 -0.00300 -0.02823 0.00582
21 -0.00584 -0.02780 -0.00129
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -21.354 || 0.008 0.039 0.015
2 -0.000 || 0.020 0.001 0.029
3 -0.000 || -0.001 -0.004 -0.018
4 -0.000 || 0.019 -0.042 0.046
5 -0.000 || 0.004 0.110 0.027
6 0.000 || -0.072 0.028 0.010
7 0.000 || 0.002 0.024 -0.014
8 243.321 || 0.110 -0.242 -0.132
9 251.445 || 0.296 0.132 0.197
10 374.267 || 0.018 -0.041 -0.001
11 416.045 || -0.089 0.216 0.006
12 509.274 || 0.331 0.169 0.259
13 578.972 || -0.111 0.069 0.107
14 691.961 || -0.400 -0.430 0.780
15 763.776 || 0.468 0.309 0.402
16 794.558 || 0.082 -0.311 0.092
17 1089.005 || 1.742 -0.370 -2.100
18 1174.546 || -1.944 -0.824 -1.459
19 1213.271 || -1.092 2.162 0.218
20 1308.354 || -0.388 1.611 -0.386
21 1934.858 || 0.574 -2.192 0.476
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -21.354 || 0.000079 0.002 0.077 0.013
2 -0.000 || 0.000055 0.001 0.053 0.009
3 -0.000 || 0.000014 0.000 0.014 0.002
4 -0.000 || 0.000185 0.004 0.181 0.030
5 -0.000 || 0.000556 0.013 0.542 0.088
6 0.000 || 0.000260 0.006 0.253 0.041
7 0.000 || 0.000035 0.001 0.034 0.006
8 243.321 || 0.003828 0.088 3.731 0.609
9 251.445 || 0.006222 0.144 6.065 0.990
10 374.267 || 0.000087 0.002 0.085 0.014
11 416.045 || 0.002373 0.055 2.313 0.378
12 509.274 || 0.008893 0.205 8.669 1.416
13 578.972 || 0.001232 0.028 1.201 0.196
14 691.961 || 0.041317 0.953 40.277 6.577
15 763.776 || 0.020642 0.476 20.123 3.286
16 794.558 || 0.004851 0.112 4.729 0.772
17 1089.005 || 0.328736 7.584 320.468 52.332
18 1174.546 || 0.285527 6.587 278.346 45.454
19 1213.271 || 0.256443 5.916 249.994 40.824
20 1308.354 || 0.125454 2.894 122.299 19.971
21 1934.858 || 0.232378 5.361 226.534 36.993
----------------------------------------------------------------------------
===============================================================================
Negative Nuclear Hessian Mode 1 Eigenvalue = -21.35 cm**(-1)
-------------------------------------------------------------------------------
Raw step length: 0.125 angstroms ; The Raw step for this mode is:
1 C 6.0000 0.00787292 0.00259517 0.00557494
2 O 8.0000 0.05407741 0.02285307 0.04147190
3 C 6.0000 0.00405961 0.00151077 0.00309780
4 F 9.0000 0.03122446 0.01291112 0.02386008
5 F 9.0000 -0.03246227 0.02308377 -0.00252831
6 F 9.0000 0.00364421 -0.03435960 -0.01907057
7 F 9.0000 -0.05547159 -0.02346891 -0.04265471
Geometry after 100.0% step for mode 1; Step length = 0.125 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.105
1 C 6.0000 0.43163839 0.37666647 -0.77467276
2 O 8.0000 0.34568962 1.47944258 -1.17512322
3 C 6.0000 -0.29295191 -0.15489398 0.48921592
4 F 9.0000 0.05284749 -1.40735395 0.78396561
5 F 9.0000 0.00575727 0.63169560 1.52753977
6 F 9.0000 -1.61477826 -0.10974413 0.28200050
7 F 9.0000 1.16453340 -0.57804221 -1.36222720
Geometry after -100.0% step for mode 1; Step length = 0.125 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.105
1 C 6.0000 0.41589255 0.37147614 -0.78582264
2 O 8.0000 0.23753479 1.43373645 -1.25806702
3 C 6.0000 -0.30107113 -0.15791552 0.48302032
4 F 9.0000 -0.00960143 -1.43317618 0.73624545
5 F 9.0000 0.07068181 0.58552806 1.53259640
6 F 9.0000 -1.62206669 -0.04102493 0.32014164
7 F 9.0000 1.27547659 -0.53110440 -1.27691778
Geometry after 50.0% step for mode 1; Step length = 0.062 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.052
1 C 6.0000 0.42770193 0.37536889 -0.77746023
2 O 8.0000 0.31865091 1.46801605 -1.19585917
3 C 6.0000 -0.29498171 -0.15564936 0.48766702
4 F 9.0000 0.03723526 -1.41380951 0.77203557
5 F 9.0000 0.02198840 0.62015371 1.52880393
6 F 9.0000 -1.61660037 -0.09256433 0.29153579
7 F 9.0000 1.19226920 -0.56630776 -1.34089984
Geometry after -50.0% step for mode 1; Step length = 0.062 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.052
1 C 6.0000 0.41982901 0.37277372 -0.78303517
2 O 8.0000 0.26457350 1.44516298 -1.23733107
3 C 6.0000 -0.29904132 -0.15716013 0.48456922
4 F 9.0000 0.00601080 -1.42672063 0.74817549
5 F 9.0000 0.05445067 0.59706995 1.53133224
6 F 9.0000 -1.62024458 -0.05820473 0.31060636
7 F 9.0000 1.24774079 -0.54283885 -1.29824514
Geometry after 190.8% step for mode 1; Step length = 0.238 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 C 6.0000 0.43878639 0.37902268 -0.76961116
2 O 8.0000 0.39478767 1.50019137 -1.13746999
3 C 6.0000 -0.28926610 -0.15352232 0.49202848
4 F 9.0000 0.08119685 -1.39563167 0.80562869
5 F 9.0000 -0.02371593 0.65265385 1.52524426
6 F 9.0000 -1.61146961 -0.14093995 0.26468592
7 F 9.0000 1.11416955 -0.59935014 -1.40095433
Geometry after -190.8% step for mode 1; Step length = 0.238 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 C 6.0000 0.40874456 0.36911993 -0.79088424
2 O 8.0000 0.18843674 1.41298766 -1.29572025
3 C 6.0000 -0.30475694 -0.15928718 0.48020776
4 F 9.0000 -0.03795079 -1.44489846 0.71458237
5 F 9.0000 0.10015501 0.56456981 1.53489191
6 F 9.0000 -1.62537535 -0.00982911 0.33745622
7 F 9.0000 1.32584045 -0.50979647 -1.23819065
Geometry after 95.4% step for mode 1; Step length = 0.119 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 C 6.0000 0.43127593 0.37654699 -0.77492943
2 O 8.0000 0.34319994 1.47839044 -1.17703255
3 C 6.0000 -0.29313881 -0.15496353 0.48907330
4 F 9.0000 0.05140994 -1.40794837 0.78286711
5 F 9.0000 0.00725180 0.63063284 1.52765618
6 F 9.0000 -1.61494604 -0.10816224 0.28287850
7 F 9.0000 1.16708727 -0.57696172 -1.36026341
Geometry after -95.4% step for mode 1; Step length = 0.119 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 C 6.0000 0.41625502 0.37159562 -0.78556597
2 O 8.0000 0.24002447 1.43478858 -1.25615768
3 C 6.0000 -0.30088423 -0.15784596 0.48316294
4 F 9.0000 -0.00816388 -1.43258177 0.73734395
5 F 9.0000 0.06918727 0.58659082 1.53248000
6 F 9.0000 -1.62189891 -0.04260682 0.31926365
7 F 9.0000 1.27292272 -0.53218489 -1.27888157
vib:animation F
Task times cpu: 12545.0s wall: 25297.4s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C2F4O1 charge=0 mult=1 machinejob:wd37710
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
F 6-311++G(2d,2p) 11 29 5s4p2d
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 6.000 2.096
4 9.000 1.280
5 9.000 1.280
6 9.000 1.280
7 9.000 1.280
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.80080063 0.70689227 -1.47445435 2.096
2 0.55106716 2.75255506 -2.29903141 1.576
3 -0.56127039 -0.29556212 0.91863005 2.096
4 0.04086161 -2.68391181 1.43639117 1.280
5 0.07222445 1.15010959 2.89140943 1.280
6 -3.05837502 -0.14245610 0.56894183 1.280
7 2.30547515 -1.04799159 -2.49363043 1.280
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 65, 0 ) 0
2 ( 64, 0 ) 0
3 ( 57, 0 ) 0
4 ( 53, 0 ) 0
5 ( 56, 0 ) 0
6 ( 55, 0 ) 0
7 ( 55, 0 ) 0
number of -cosmo- surface points = 405
molecular surface = 86.967 angstrom**2
molecular volume = 50.493 angstrom**3
G(cav/disp) = 1.295 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 56
Alpha electrons : 28
Beta electrons : 28
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: 203
number of shells: 77
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 11.0 434
F 0.50 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 343
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=C2F4O1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 15993.8
Time prior to 1st pass: 15993.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252666
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -550.9931472403 -8.86D+02 6.85D-08 1.71D-10 16036.0
d= 0,ls=0.0,diis 2 -550.9931472424 -2.14D-09 4.63D-08 6.55D-10 16077.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251010
Stack Space remaining (MW): 62.26 62257972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -550.9961163352 -2.97D-03 5.52D-04 1.74D-03 16129.0
d= 0,ls=0.0,diis 2 -550.9961474886 -3.12D-05 1.17D-04 4.19D-03 16182.4
d= 0,ls=0.0,diis 3 -550.9965172176 -3.70D-04 4.20D-05 1.06D-04 16235.9
d= 0,ls=0.0,diis 4 -550.9965236261 -6.41D-06 1.37D-05 2.61D-05 16289.8
d= 0,ls=0.0,diis 5 -550.9965255080 -1.88D-06 3.97D-06 6.40D-06 16343.1
d= 0,ls=0.0,diis 6 -550.9965259123 -4.04D-07 1.09D-06 2.25D-07 16396.0
Total DFT energy = -550.996525912274
One electron energy = -1426.866197586099
Coulomb energy = 602.722928075218
Exchange-Corr. energy = -61.274564278747
Nuclear repulsion energy = 334.628458085845
Numeric. integr. density = 56.000001043686
Total iterative time = 402.2s
COSMO solvation results
-----------------------
gas phase energy = -550.9931472424
sol phase energy = -550.9965259123
(electrostatic) solvation energy = 0.0033786699 ( 2.12 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 7 Occ=2.000000D+00 E=-1.040369D+01
MO Center= 4.2D-01, 3.7D-01, -7.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565227 1 C s 2 0.453346 1 C s
Vector 8 Occ=2.000000D+00 E=-1.364674D+00
MO Center= -4.4D-01, -2.8D-01, 7.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.297867 4 F s 122 0.289160 5 F s
151 0.289403 6 F s 97 0.224379 4 F s
126 0.216174 5 F s 155 0.216274 6 F s
64 0.213912 3 C s
Vector 9 Occ=2.000000D+00 E=-1.305397D+00
MO Center= 1.0D+00, -3.5D-01, -1.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.540413 7 F s 184 0.380013 7 F s
176 -0.178793 7 F s
Vector 10 Occ=2.000000D+00 E=-1.274393D+00
MO Center= -2.4D-01, -7.6D-01, 7.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.478091 4 F s 97 0.323443 4 F s
151 -0.239906 6 F s 122 -0.230165 5 F s
155 -0.164611 6 F s 126 -0.158035 5 F s
89 -0.157199 4 F s
Vector 11 Occ=2.000000D+00 E=-1.273974D+00
MO Center= -7.1D-01, 2.1D-01, 8.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.418813 5 F s 151 -0.413013 6 F s
126 0.279255 5 F s 155 -0.275092 6 F s
Vector 12 Occ=2.000000D+00 E=-1.143320D+00
MO Center= 3.6D-01, 1.0D+00, -1.1D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.479910 2 O s 39 0.292234 2 O s
6 0.196054 1 C s 31 -0.163762 2 O s
180 -0.151944 7 F s
Vector 13 Occ=2.000000D+00 E=-7.984495D-01
MO Center= -7.7D-02, -7.9D-02, 1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.394448 3 C s 6 0.236663 1 C s
Vector 14 Occ=2.000000D+00 E=-6.964320D-01
MO Center= -2.8D-02, -1.9D-01, 1.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.236101 1 C s 64 -0.199836 3 C s
72 0.163417 3 C s
Vector 15 Occ=2.000000D+00 E=-6.513502D-01
MO Center= 2.4D-01, -4.7D-01, -5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.205434 4 F py 66 -0.181893 3 C py
182 0.171120 7 F py
Vector 16 Occ=2.000000D+00 E=-6.437444D-01
MO Center= -6.0D-01, 5.2D-02, 7.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.232498 6 F px 125 0.186116 5 F pz
65 -0.182708 3 C px 156 0.165674 6 F px
148 0.160860 6 F px 124 0.157029 5 F py
Vector 17 Occ=2.000000D+00 E=-6.334442D-01
MO Center= 1.0D-01, -3.6D-01, 6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.180598 7 F py 95 0.176267 4 F py
Vector 18 Occ=2.000000D+00 E=-5.528497D-01
MO Center= 4.2D-01, 1.0D+00, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.264315 2 O s 37 0.264862 2 O py
39 0.258914 2 O s 33 0.192429 2 O py
41 0.179844 2 O py 8 -0.173546 1 C py
183 0.159163 7 F pz 6 -0.150164 1 C s
Vector 19 Occ=2.000000D+00 E=-5.514224D-01
MO Center= 7.4D-01, 1.5D-02, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.246320 7 F px 185 0.209286 7 F px
183 0.186713 7 F pz 177 0.171211 7 F px
187 0.158741 7 F pz 7 0.157114 1 C px
Vector 20 Occ=2.000000D+00 E=-5.152626D-01
MO Center= -3.0D-01, 1.9D-01, 3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.225721 5 F px 154 -0.219530 6 F pz
127 0.190955 5 F px 158 -0.185524 6 F pz
119 0.157534 5 F px 150 -0.152999 6 F pz
Vector 21 Occ=2.000000D+00 E=-5.130061D-01
MO Center= -3.8D-01, -4.5D-01, 7.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.215162 4 F px 125 0.212744 5 F pz
98 0.179697 4 F px 153 0.178316 6 F py
129 0.168102 5 F pz 96 0.163558 4 F pz
Vector 22 Occ=2.000000D+00 E=-5.064938D-01
MO Center= 8.4D-03, -3.7D-01, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.202946 1 C s 153 -0.198960 6 F py
96 0.197030 4 F pz 72 -0.183458 3 C s
157 -0.169589 6 F py 124 -0.164462 5 F py
183 0.163431 7 F pz 100 0.157830 4 F pz
Vector 23 Occ=2.000000D+00 E=-4.786311D-01
MO Center= -1.8D-01, -6.8D-01, 6.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.262295 4 F pz 94 0.239140 4 F px
100 -0.232407 4 F pz 98 0.205844 4 F px
92 -0.183158 4 F pz 124 -0.177879 5 F py
90 0.166175 4 F px 153 -0.159352 6 F py
128 -0.152605 5 F py
Vector 24 Occ=2.000000D+00 E=-4.765924D-01
MO Center= -5.1D-01, 4.9D-03, 7.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.288925 6 F pz 123 0.254806 5 F px
158 0.251796 6 F pz 127 0.221588 5 F px
150 0.200912 6 F pz 119 0.177029 5 F px
124 0.151793 5 F py
Vector 25 Occ=2.000000D+00 E=-4.537913D-01
MO Center= -5.1D-01, -3.0D-01, 8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.262381 6 F py 157 0.234797 6 F py
94 -0.214596 4 F px 123 0.208521 5 F px
98 -0.192057 4 F px 127 0.186787 5 F px
149 0.182791 6 F py 124 -0.176370 5 F py
96 -0.159266 4 F pz 128 -0.158192 5 F py
Vector 26 Occ=2.000000D+00 E=-4.430503D-01
MO Center= 2.6D-01, 7.4D-02, -3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.221037 7 F pz 187 0.192075 7 F pz
182 -0.184579 7 F py 186 -0.159229 7 F py
125 -0.154071 5 F pz 179 0.154194 7 F pz
154 -0.151690 6 F pz
Vector 27 Occ=2.000000D+00 E=-4.346564D-01
MO Center= 4.9D-01, 6.8D-01, -1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248111 2 O px 40 0.203996 2 O px
181 -0.197553 7 F px 38 0.185333 2 O pz
185 -0.172281 7 F px 32 0.167958 2 O px
42 0.152389 2 O pz
Vector 28 Occ=2.000000D+00 E=-3.713794D-01
MO Center= 2.9D-01, 8.6D-01, -8.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.285792 2 O pz 42 0.250247 2 O pz
36 -0.236473 2 O px 40 -0.205614 2 O px
34 0.197370 2 O pz 32 -0.163377 2 O px
Vector 29 Occ=0.000000D+00 E=-8.765639D-02
MO Center= 3.2D-01, 5.3D-01, -7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.372008 1 C px 7 0.288375 1 C px
13 0.279008 1 C pz 40 -0.233477 2 O px
9 0.215730 1 C pz 36 -0.202083 2 O px
3 0.183732 1 C px 42 -0.174921 2 O pz
12 0.160139 1 C py 44 -0.154584 2 O px
Vector 30 Occ=0.000000D+00 E= 9.250771D-04
MO Center= 4.7D-01, 1.8D-01, -7.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.043168 3 C s 68 1.521232 3 C s
43 -1.211076 2 O s 10 1.163876 1 C s
14 0.727110 1 C s 188 -0.687953 7 F s
101 -0.665181 4 F s 130 -0.605133 5 F s
159 -0.607578 6 F s 17 -0.599613 1 C pz
Vector 31 Occ=0.000000D+00 E= 3.009235D-02
MO Center= -5.8D-01, -1.2D-01, 8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.718773 1 C s 68 2.605619 3 C s
72 -1.817310 3 C s 75 1.491425 3 C pz
17 1.344551 1 C pz 10 -1.174864 1 C s
130 -0.961518 5 F s 159 -0.961609 6 F s
73 -0.943084 3 C px 15 -0.868134 1 C px
Vector 32 Occ=0.000000D+00 E= 3.635937D-02
MO Center= 9.7D-02, 2.9D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.712039 3 C s 43 1.680714 2 O s
16 -1.227163 1 C py 14 1.137206 1 C s
74 -0.936551 3 C py 10 -0.919875 1 C s
101 -0.809851 4 F s 17 0.693286 1 C pz
75 0.601183 3 C pz 188 -0.532988 7 F s
Vector 33 Occ=0.000000D+00 E= 4.995169D-02
MO Center= 5.5D-03, 3.0D-02, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.882756 3 C px 130 -0.815432 5 F s
159 0.810942 6 F s 75 0.666639 3 C pz
15 0.401992 1 C px 74 0.362259 3 C py
69 0.309537 3 C px 17 0.302260 1 C pz
71 0.233712 3 C pz 160 0.196341 6 F px
Vector 34 Occ=0.000000D+00 E= 7.439793D-02
MO Center= 5.5D-01, 5.0D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.326001 3 C s 14 7.144340 1 C s
17 3.401588 1 C pz 15 -1.819577 1 C px
16 -1.693330 1 C py 73 -0.811235 3 C px
74 0.718998 3 C py 75 0.679698 3 C pz
101 0.430658 4 F s 46 -0.384057 2 O pz
Vector 35 Occ=0.000000D+00 E= 7.953926D-02
MO Center= 1.4D-01, 2.3D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.579443 1 C py 74 -2.493338 3 C py
43 -1.884768 2 O s 14 1.800203 1 C s
15 -1.770161 1 C px 73 1.285663 3 C px
72 -1.215576 3 C s 188 1.014442 7 F s
17 0.968254 1 C pz 101 -0.970514 4 F s
Vector 36 Occ=0.000000D+00 E= 8.361620D-02
MO Center= 1.9D-01, 7.6D-02, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -2.054947 3 C px 15 1.982158 1 C px
75 -1.531738 3 C pz 17 1.432300 1 C pz
74 -0.828064 3 C py 16 0.797490 1 C py
159 -0.656225 6 F s 130 0.650287 5 F s
44 -0.274637 2 O px 69 -0.260551 3 C px
Vector 37 Occ=0.000000D+00 E= 9.795069D-02
MO Center= -3.0D-01, -4.5D-01, 6.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.299166 3 C s 14 9.504930 1 C s
75 3.546801 3 C pz 68 -2.438758 3 C s
73 -2.273154 3 C px 10 1.742902 1 C s
17 1.504344 1 C pz 130 1.005904 5 F s
159 0.999438 6 F s 15 -0.960369 1 C px
Vector 38 Occ=0.000000D+00 E= 1.148578D-01
MO Center= -2.5D-01, 1.5D-01, 2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.045730 3 C s 14 20.895681 1 C s
75 5.523242 3 C pz 17 5.286523 1 C pz
68 -3.424124 3 C s 15 -3.131566 1 C px
74 -3.036613 3 C py 73 -2.841944 3 C px
16 -1.917889 1 C py 101 1.370459 4 F s
Vector 39 Occ=0.000000D+00 E= 1.479171D-01
MO Center= -2.8D-01, -1.2D-01, 4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.235259 3 C px 71 0.923885 3 C pz
160 0.840800 6 F px 126 -0.659683 5 F s
155 0.656970 6 F s 133 0.625717 5 F pz
73 -0.622259 3 C px 132 0.587474 5 F py
130 -0.580799 5 F s 159 0.579242 6 F s
Vector 40 Occ=0.000000D+00 E= 1.580357D-01
MO Center= 3.0D-01, 3.4D-01, -5.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.629900 1 C s 72 -14.456144 3 C s
17 3.660376 1 C pz 75 3.431073 3 C pz
43 -2.572261 2 O s 16 -2.054201 1 C py
73 -2.033433 3 C px 10 1.881883 1 C s
15 -1.863909 1 C px 45 1.650734 2 O py
Vector 41 Occ=0.000000D+00 E= 1.683335D-01
MO Center= 4.0D-01, 2.4D-01, -6.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.756300 1 C s 72 -7.116715 3 C s
10 -4.265170 1 C s 17 1.919640 1 C pz
75 1.475627 3 C pz 15 -1.291108 1 C px
39 0.974710 2 O s 43 -0.953173 2 O s
45 -0.948542 2 O py 73 -0.851173 3 C px
Vector 42 Occ=0.000000D+00 E= 1.798609D-01
MO Center= -1.7D-01, -2.0D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.897377 3 C s 14 22.123887 1 C s
75 5.155842 3 C pz 17 4.797332 1 C pz
73 -2.966567 3 C px 15 -2.749099 1 C px
74 -2.090739 3 C py 16 -1.958320 1 C py
43 -1.685386 2 O s 101 1.309546 4 F s
Vector 43 Occ=0.000000D+00 E= 1.913651D-01
MO Center= 1.6D-01, 3.5D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.848426 2 O px 46 0.643202 2 O pz
15 -0.533282 1 C px 189 -0.433104 7 F px
17 -0.414463 1 C pz 160 0.398817 6 F px
73 0.363059 3 C px 45 0.342853 2 O py
40 -0.313354 2 O px 159 0.309990 6 F s
Vector 44 Occ=0.000000D+00 E= 2.030169D-01
MO Center= -3.2D-01, 8.1D-01, -1.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.272461 1 C s 43 -3.802119 2 O s
14 3.017211 1 C s 45 1.732562 2 O py
68 1.652988 3 C s 46 -1.393154 2 O pz
130 -1.316286 5 F s 159 -1.278967 6 F s
72 -1.135719 3 C s 188 -1.050487 7 F s
Vector 45 Occ=0.000000D+00 E= 2.171337D-01
MO Center= 1.7D-01, 3.9D-01, -4.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.082429 3 C s 14 -5.350667 1 C s
68 4.973585 3 C s 16 2.335598 1 C py
17 -2.235747 1 C pz 130 -1.585276 5 F s
159 -1.580209 6 F s 46 1.410620 2 O pz
188 -1.238434 7 F s 70 1.162679 3 C py
Vector 46 Occ=0.000000D+00 E= 2.284953D-01
MO Center= -3.6D-01, -6.4D-01, 8.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.808609 3 C s 14 5.769316 1 C s
72 -3.649684 3 C s 101 -3.492336 4 F s
64 -2.718568 3 C s 130 -2.698873 5 F s
159 -2.702066 6 F s 103 -1.940313 4 F py
75 1.515265 3 C pz 87 -1.508165 3 C dzz
Vector 47 Occ=0.000000D+00 E= 2.424646D-01
MO Center= -1.8D-01, 3.4D-01, 2.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.166062 2 O px 15 1.096911 1 C px
159 1.075732 6 F s 130 -1.042337 5 F s
160 1.012125 6 F px 46 -0.855912 2 O pz
133 0.807089 5 F pz 17 0.800661 1 C pz
69 0.786576 3 C px 132 0.619843 5 F py
Vector 48 Occ=0.000000D+00 E= 2.510237D-01
MO Center= 5.3D-01, 5.5D-01, -1.0D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.274423 2 O s 68 3.678502 3 C s
10 -3.509644 1 C s 72 -2.334390 3 C s
17 1.466043 1 C pz 188 1.347714 7 F s
45 -0.904797 2 O py 39 -0.827219 2 O s
15 -0.778486 1 C px 75 0.729796 3 C pz
Vector 49 Occ=0.000000D+00 E= 2.690892D-01
MO Center= -4.1D-01, 2.9D-01, 3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.040361 5 F pz 162 -1.005920 6 F pz
160 0.655312 6 F px 44 0.622336 2 O px
131 -0.599383 5 F px 189 0.499332 7 F px
46 0.446981 2 O pz 161 0.328831 6 F py
191 0.329804 7 F pz 69 0.315152 3 C px
Vector 50 Occ=0.000000D+00 E= 2.814700D-01
MO Center= 3.5D-01, 6.3D-01, -8.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.859185 2 O s 16 -2.553849 1 C py
72 -2.017702 3 C s 12 -1.738360 1 C py
188 -1.184790 7 F s 17 1.174841 1 C pz
13 1.109452 1 C pz 191 -1.008637 7 F pz
75 0.813566 3 C pz 41 -0.737633 2 O py
Vector 51 Occ=0.000000D+00 E= 2.908102D-01
MO Center= 2.0D-03, 1.2D-01, -3.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.378856 1 C px 161 1.175811 6 F py
189 -1.139252 7 F px 132 -0.992158 5 F py
17 0.685583 1 C pz 191 -0.606915 7 F pz
73 -0.544101 3 C px 72 0.508563 3 C s
133 0.487440 5 F pz 75 -0.448990 3 C pz
Vector 52 Occ=0.000000D+00 E= 2.927627D-01
MO Center= 9.9D-01, -6.1D-01, -1.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.090568 3 C s 14 -3.642696 1 C s
68 3.582677 3 C s 101 -3.508119 4 F s
17 -2.034172 1 C pz 15 1.947929 1 C px
190 1.813933 7 F py 10 -1.789747 1 C s
16 -1.604633 1 C py 45 1.524662 2 O py
Vector 53 Occ=0.000000D+00 E= 3.074731D-01
MO Center= 5.6D-02, 3.3D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.022380 7 F s 10 -3.311807 1 C s
68 2.097284 3 C s 159 -2.039849 6 F s
130 -1.998502 5 F s 74 1.884807 3 C py
43 -1.860746 2 O s 190 1.810230 7 F py
45 1.109843 2 O py 73 -0.962256 3 C px
Vector 54 Occ=0.000000D+00 E= 3.174991D-01
MO Center= -2.2D-01, -2.3D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.958669 5 F s 159 -1.896898 6 F s
75 -1.175046 3 C pz 131 1.172709 5 F px
162 1.142232 6 F pz 73 -0.995009 3 C px
161 0.989196 6 F py 189 0.809518 7 F px
71 -0.789135 3 C pz 15 -0.711863 1 C px
Vector 55 Occ=0.000000D+00 E= 3.179532D-01
MO Center= -8.9D-03, -4.8D-01, 4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.185290 1 C s 68 2.924727 3 C s
17 2.449394 1 C pz 72 -2.427900 3 C s
43 -1.699523 2 O s 104 1.442338 4 F pz
75 -1.416528 3 C pz 15 -1.401920 1 C px
73 1.390587 3 C px 101 -1.216870 4 F s
Vector 56 Occ=0.000000D+00 E= 3.328594D-01
MO Center= 5.5D-02, -9.9D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.627609 3 C s 74 2.921340 3 C py
72 -2.671693 3 C s 16 -2.294164 1 C py
43 1.663701 2 O s 15 1.647185 1 C px
103 -1.620973 4 F py 101 1.432317 4 F s
73 -1.336715 3 C px 191 1.076513 7 F pz
Vector 57 Occ=0.000000D+00 E= 3.345199D-01
MO Center= -1.9D-01, -5.7D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.654746 3 C px 159 2.084901 6 F s
130 -2.063694 5 F s 15 -2.010501 1 C px
75 2.006165 3 C pz 17 -1.507857 1 C pz
102 -1.484356 4 F px 74 1.169476 3 C py
69 1.080824 3 C px 104 -1.073114 4 F pz
Vector 58 Occ=0.000000D+00 E= 3.402422D-01
MO Center= -3.4D-01, 9.5D-02, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.779739 3 C s 10 -3.068468 1 C s
72 -2.823502 3 C s 188 1.672495 7 F s
14 1.544696 1 C s 133 1.421719 5 F pz
46 1.299097 2 O pz 74 -1.300013 3 C py
190 1.117746 7 F py 64 -1.093853 3 C s
Vector 59 Occ=0.000000D+00 E= 3.690329D-01
MO Center= -2.2D-01, 2.2D-01, 1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.461070 3 C s 14 -6.152025 1 C s
188 -4.742144 7 F s 43 2.734288 2 O s
74 2.104950 3 C py 75 -1.916063 3 C pz
68 -1.758706 3 C s 12 -1.512047 1 C py
132 -1.507376 5 F py 189 1.500182 7 F px
Vector 60 Occ=0.000000D+00 E= 3.844578D-01
MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -15.511606 3 C s 14 14.487208 1 C s
10 10.978313 1 C s 68 -8.207807 3 C s
43 -5.377438 2 O s 130 4.680749 5 F s
159 4.565804 6 F s 75 3.807028 3 C pz
17 3.240039 1 C pz 6 -2.485609 1 C s
Vector 61 Occ=0.000000D+00 E= 3.950457D-01
MO Center= -6.8D-01, 1.9D-01, 8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.555238 6 F s 130 5.414515 5 F s
160 -3.018812 6 F px 133 -2.195571 5 F pz
131 -1.723719 5 F px 132 -1.675850 5 F py
69 -1.602027 3 C px 162 -1.272096 6 F pz
155 1.252962 6 F s 126 -1.229622 5 F s
Vector 62 Occ=0.000000D+00 E= 4.316655D-01
MO Center= 4.4D-01, -1.4D-01, -5.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -20.718863 3 C s 14 19.308517 1 C s
10 -6.132757 1 C s 101 5.384809 4 F s
17 4.821411 1 C pz 75 4.758653 3 C pz
188 -3.858523 7 F s 16 -3.158764 1 C py
43 2.947490 2 O s 68 -2.879039 3 C s
Vector 63 Occ=0.000000D+00 E= 4.863180D-01
MO Center= 1.8D-01, -2.9D-01, -8.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.143994 1 C s 72 -10.027295 3 C s
101 6.915157 4 F s 10 6.468638 1 C s
43 -4.208623 2 O s 68 -4.216829 3 C s
103 3.267369 4 F py 188 -2.989138 7 F s
17 2.382410 1 C pz 75 2.205959 3 C pz
Vector 64 Occ=0.000000D+00 E= 5.176061D-01
MO Center= 2.4D-01, -2.9D-02, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.117324 1 C s 72 8.278443 3 C s
14 -7.539611 1 C s 6 -5.326732 1 C s
188 -5.307895 7 F s 68 -4.320909 3 C s
27 -2.971558 1 C dyy 12 -2.729013 1 C py
29 -2.614071 1 C dzz 24 -2.592503 1 C dxx
center of mass
--------------
x = -0.00402459 y = -0.02408478 z = 0.01907595
moments of inertia (a.u.)
------------------
754.426885591550 5.096337158521 177.808767524547
5.096337158521 738.175986742282 78.886229517554
177.808767524547 78.886229517554 606.544892868159
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -28.000000 -28.000000 56.000000
1 1 0 0 0.068243 -0.009576 -0.009576 0.087394
1 0 1 0 -0.397762 -0.183967 -0.183967 -0.029828
1 0 0 1 0.133569 0.116379 0.116379 -0.099189
2 2 0 0 -27.089427 -83.669249 -83.669249 140.249072
2 1 1 0 0.307836 0.922305 0.922305 -1.536774
2 1 0 1 0.870435 43.088757 43.088757 -85.307079
2 0 2 0 -29.578611 -90.257921 -90.257921 150.937230
2 0 1 1 1.433629 20.959582 20.959582 -40.485535
2 0 0 2 -28.292189 -120.686067 -120.686067 213.079945
Task times cpu: 407.3s wall: 818.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 6203 6252 2.35e+07 1.42e+05 3.95e+05 0 0 8.59e+04
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 7.06e+10 1.19e+09 3.43e+09 0.00e+00 0.00e+00 6.87e+05
bytes remote: 7.52e+07 2.00e+07 9.25e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 11868192 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 80152 33188312
maximum total K-bytes 81 33189
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,
J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 16400.2s wall: 33109.8s
##################### end nwoutput #######################
All requests to Arrows were successful.
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.