rendered paste body argument 1 = nwpath3.nw
============================== echo of input deck ==============================
title "nwpath3"
echo
start nwpath3
geometry geom1 units angstrom
LOAD format xyz xyz3.xyz
END
BASIS
* library aug-cc-pvQZ
bqC library C aug-cc-pvQZ
bqH library H aug-cc-pvQZ
END
set geometry geom1
SCF
doublet
END
DFT
odft
tolerances tight
grid xfine
xc hfexch 0.8033 slater 0.1967 becke88 nonlocal 0.2107 lyp 0.6789 mp2 0.3211
dftmp2 semidirect
direct
mult 2
iterations 100
END
BSSE
mon first 1 3 4 5 mult 2
mon second 2 6
END
task dft energy
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.5
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2014
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.
Memory information
------------------
heap = 13107194 doubles = 100.0 Mbytes
stack = 13107199 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428793 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
nwpath3
-------
Scaling coordinates for geometry "geom1" by 1.889725989
(inverse scale = 0.529177249)
C3V symmetry detected
------
auto-z
------
autoz: The atoms group into disjoint clusters
cluster 1: 1 3 4 5
cluster 2: 2 6
1 autoz failed with cvr_scaling = 1.2 changing to 1.3
autoz: The atoms group into disjoint clusters
cluster 1: 1 3 4 5
cluster 2: 2 6
2 autoz failed with cvr_scaling = 1.3 changing to 1.4
autoz: The atoms group into disjoint clusters
cluster 1: 1 3 4 5
cluster 2: 2 6
3 autoz failed with cvr_scaling = 1.4 changing to 1.5
autoz: The atoms group into disjoint clusters
cluster 1: 1 3 4 5
cluster 2: 2 6
4 autoz failed with cvr_scaling = 1.5 changing to 1.6
autoz: The atoms group into disjoint clusters
cluster 1: 1 3 4 5
cluster 2: 2 6
5 autoz failed with cvr_scaling = 1.6 changing to 1.7
autoz: The atoms group into disjoint clusters
cluster 1: 1 3 4 5
cluster 2: 2 6
AUTOZ failed to generate good internal coordinates.
Cartesian coordinates will be used in optimizations.
Geometry "geom1" -> ""
----------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.00000000 0.00000000 2.79481818
2 H 1.0000 0.00000000 0.00000000 -12.20518182
3 H 1.0000 0.76296805 0.76296805 2.79481818
4 H 1.0000 -1.04223374 0.27926569 2.79481818
5 H 1.0000 0.27926569 -1.04223374 2.79481818
6 H 1.0000 0.00000000 0.00000000 -12.94818182
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 11.0089878175
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C3v
Group number 17
Group order 6
No. of unique centers 4
Symmetry unique atoms
1 2 3 6
XYZ format geometry
-------------------
6
geom1
C 0.00000000 0.00000000 2.79481818
H 0.00000000 0.00000000 -12.20518182
H 0.76296805 0.76296805 2.79481818
H -1.04223374 0.27926569 2.79481818
H 0.27926569 -1.04223374 2.79481818
H 0.00000000 0.00000000 -12.94818182
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
3 H | 1 C | 2.03901 | 1.07900
4 H | 1 C | 2.03901 | 1.07900
5 H | 1 C | 2.03901 | 1.07900
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
3 H | 1 C | 4 H | 120.00
3 H | 1 C | 5 H | 120.00
4 H | 1 C | 5 H | 120.00
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
library name resolved from: environment
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
bqC aug-cc-pvQZ 20 105 6s5p4d3f2g
bqH aug-cc-pvQZ 14 55 5s4p3d2f
* aug-cc-pvQZ on all atoms
Input BSSE Module - Counter Poise Approach
--------------------------------------------
supermolecule geometry name = geom1
number of monomers = 2
total multiplicity = 2 to 2
total charge = 0
atoms for each monomer
monomer first : 1 3 4 5
monomer second : 2 6
BSSE Energy Correction
----------------------
NWChem DFT Module
-----------------
nwpath3
Basis "ao basis" -> "ao basis" (cartesian)
-----
bqC
---
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.39800000E+04 0.000091
1 S 5.08900000E+03 0.000704
1 S 1.15700000E+03 0.003693
1 S 3.26600000E+02 0.015360
1 S 1.06100000E+02 0.052929
1 S 3.81100000E+01 0.147043
1 S 1.47500000E+01 0.305631
1 S 6.03500000E+00 0.399345
1 S 2.53000000E+00 0.217051
2 S 3.39800000E+04 -0.000019
2 S 5.08900000E+03 -0.000151
2 S 1.15700000E+03 -0.000785
2 S 3.26600000E+02 -0.003324
2 S 1.06100000E+02 -0.011512
2 S 3.81100000E+01 -0.034160
2 S 1.47500000E+01 -0.077173
2 S 6.03500000E+00 -0.141493
2 S 2.53000000E+00 -0.118019
3 S 7.35500000E-01 1.000000
4 S 2.90500000E-01 1.000000
5 S 1.11100000E-01 1.000000
6 S 4.14500000E-02 1.000000
7 P 3.45100000E+01 0.005378
7 P 7.91500000E+00 0.036132
7 P 2.36800000E+00 0.142493
8 P 8.13200000E-01 1.000000
9 P 2.89000000E-01 1.000000
10 P 1.00700000E-01 1.000000
11 P 3.21800000E-02 1.000000
12 D 1.84800000E+00 1.000000
13 D 6.49000000E-01 1.000000
14 D 2.28000000E-01 1.000000
15 D 7.66000000E-02 1.000000
16 F 1.41900000E+00 1.000000
17 F 4.85000000E-01 1.000000
18 F 1.87000000E-01 1.000000
19 G 1.01100000E+00 1.000000
20 G 4.24000000E-01 1.000000
bqH
---
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.26400000E+01 0.002006
1 S 1.24100000E+01 0.015343
1 S 2.82400000E+00 0.075579
2 S 7.97700000E-01 1.000000
3 S 2.58100000E-01 1.000000
4 S 8.98900000E-02 1.000000
5 S 2.36300000E-02 1.000000
6 P 2.29200000E+00 1.000000
7 P 8.38000000E-01 1.000000
8 P 2.92000000E-01 1.000000
9 P 8.48000000E-02 1.000000
10 D 2.06200000E+00 1.000000
11 D 6.62000000E-01 1.000000
12 D 1.90000000E-01 1.000000
13 F 1.39700000E+00 1.000000
14 F 3.60000000E-01 1.000000
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.39800000E+04 0.000091
1 S 5.08900000E+03 0.000704
1 S 1.15700000E+03 0.003693
1 S 3.26600000E+02 0.015360
1 S 1.06100000E+02 0.052929
1 S 3.81100000E+01 0.147043
1 S 1.47500000E+01 0.305631
1 S 6.03500000E+00 0.399345
1 S 2.53000000E+00 0.217051
2 S 3.39800000E+04 -0.000019
2 S 5.08900000E+03 -0.000151
2 S 1.15700000E+03 -0.000785
2 S 3.26600000E+02 -0.003324
2 S 1.06100000E+02 -0.011512
2 S 3.81100000E+01 -0.034160
2 S 1.47500000E+01 -0.077173
2 S 6.03500000E+00 -0.141493
2 S 2.53000000E+00 -0.118019
3 S 7.35500000E-01 1.000000
4 S 2.90500000E-01 1.000000
5 S 1.11100000E-01 1.000000
6 S 4.14500000E-02 1.000000
7 P 3.45100000E+01 0.005378
7 P 7.91500000E+00 0.036132
7 P 2.36800000E+00 0.142493
8 P 8.13200000E-01 1.000000
9 P 2.89000000E-01 1.000000
10 P 1.00700000E-01 1.000000
11 P 3.21800000E-02 1.000000
12 D 1.84800000E+00 1.000000
13 D 6.49000000E-01 1.000000
14 D 2.28000000E-01 1.000000
15 D 7.66000000E-02 1.000000
16 F 1.41900000E+00 1.000000
17 F 4.85000000E-01 1.000000
18 F 1.87000000E-01 1.000000
19 G 1.01100000E+00 1.000000
20 G 4.24000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.26400000E+01 0.002006
1 S 1.24100000E+01 0.015343
1 S 2.82400000E+00 0.075579
2 S 7.97700000E-01 1.000000
3 S 2.58100000E-01 1.000000
4 S 8.98900000E-02 1.000000
5 S 2.36300000E-02 1.000000
6 P 2.29200000E+00 1.000000
7 P 8.38000000E-01 1.000000
8 P 2.92000000E-01 1.000000
9 P 8.48000000E-02 1.000000
10 D 2.06200000E+00 1.000000
11 D 6.62000000E-01 1.000000
12 D 1.90000000E-01 1.000000
13 F 1.39700000E+00 1.000000
14 F 3.60000000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
bqC aug-cc-pvQZ 20 105 6s5p4d3f2g
bqH aug-cc-pvQZ 14 55 5s4p3d2f
C aug-cc-pvQZ 20 105 6s5p4d3f2g
H aug-cc-pvQZ 14 55 5s4p3d2f
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
bqC aug-cc-pvQZ 20 105 6s5p4d3f2g
bqH aug-cc-pvQZ 14 55 5s4p3d2f
C aug-cc-pvQZ 20 105 6s5p4d3f2g
H aug-cc-pvQZ 14 55 5s4p3d2f
Symmetry analysis of basis
--------------------------
a1 115
a2 27
e 238
Caching 1-el integrals
Rotation of axis
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 6
No. of electrons : 11
Alpha electrons : 6
Beta electrons : 5
Charge : 0
Spin multiplicity: 2
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 100
This is a Direct SCF calculation.
AO basis - number of functions: 380
number of shells: 90
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Hartree-Fock (Exact) Exchange 0.803
Slater Exchange Functional 0.197 local
Becke 1988 Exchange Functional 0.211 non-local
Lee-Yang-Parr Correlation Functional 0.679
Grid Information
----------------
Grid used for XC integration: xfine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 100 36.0 1454
H 0.35 100 35.0 1202
Grid pruning is: on
Number of quadrature shells: 400
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 100 iters 100 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
WARNING : Found 8 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.51060E-06
Largest S eigenvalue : 8.57755E-06
!! The overlap matrix has 8 vectors deemed linearly dependent with
eigenvalues:
1.51D-06 5.15D-06 6.26D-06 6.38D-06 6.81D-06 7.09D-06 7.26D-06 8.58D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -40.17186867
Non-variational initial energy
------------------------------
Total energy = -40.340297
1-e energy = -73.925657
2-e energy = 22.576372
HOMO = -0.175946
LUMO = 0.018941
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
!! scf_movecs_sym_adapt: 182 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 95 vectors were symmetry contaminated
Numbering of irreducible representations:
1 a1 2 a2 3 e
Orbital symmetries:
1 a1 2 a1 3 a1 4 e 5 e
6 a1 7 a1 8 a1 9 a1 10 e
11 e 12 a1 13 a1 14 e 15 e
16 a1
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
!! scf_movecs_sym_adapt: 182 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 95 vectors were symmetry contaminated
Numbering of irreducible representations:
1 a1 2 a2 3 e
Orbital symmetries:
1 a1 2 a1 3 a1 4 e 5 e
6 a1 7 a1 8 a1 9 a1 10 e
11 e 12 a1 13 a1 14 e 15 e
16 a1
Time after variat. SCF: 18.3
Time prior to 1st pass: 18.9
Grid_pts file = ./nwpath3.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 54 Max. recs in file = 1930932
Grid integrated density: 11.014468633316
Requested integration accuracy: 0.10E-07
!! scf_movecs_sym_adapt: 175 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 90 vectors were symmetry contaminated
Warning: spatial symmetry breaking in UKS: alpha = 3.50D-04
Warning: spatial symmetry breaking in UKS: beta = 4.22D-04
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.43 12432354
Stack Space remaining (MW): 13.10 13104068
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -40.9158035968 -5.19D+01 4.01D-04 2.09D-02 41.0
3.13D-04 2.67D-02
Warning: spatial symmetry breaking in UKS: alpha = 3.40D-04
Warning: spatial symmetry breaking in UKS: beta = 4.72D-04
d= 0,ls=0.0,diis 2 -40.9204115082 -4.61D-03 6.02D-05 2.40D-03 64.6
5.88D-05 2.41D-03
Warning: spatial symmetry breaking in UKS: alpha = 3.37D-04
Warning: spatial symmetry breaking in UKS: beta = 4.80D-04
d= 0,ls=0.0,diis 3 -40.9213712942 -9.60D-04 2.08D-05 2.38D-03 84.4
1.08D-05 9.00D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04
Warning: spatial symmetry breaking in UKS: beta = 5.00D-04
d= 0,ls=0.0,diis 4 -40.9215034663 -1.32D-04 1.73D-05 2.11D-03 104.0
1.97D-05 8.96D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 5 -40.9215768197 -7.34D-05 1.74D-06 2.10D-03 124.7
1.46D-06 8.06D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 6 -40.9215772599 -4.40D-07 2.55D-06 2.10D-03 143.6
1.89D-06 8.05D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 7 -40.9215771491 1.11D-07 2.81D-06 2.10D-03 165.1
1.39D-06 8.05D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 8 -40.9215767529 3.96D-07 4.11D-06 2.10D-03 186.9
1.25D-06 8.02D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 9 -40.9215772761 -5.23D-07 2.22D-06 2.10D-03 203.9
8.17D-07 8.05D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 10 -40.9215771246 1.51D-07 4.14D-07 2.10D-03 220.7
3.13D-07 8.04D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 11 -40.9215772150 -9.04D-08 1.85D-06 2.10D-03 245.7
1.22D-06 8.04D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 12 -40.9215772023 1.27D-08 1.99D-06 2.11D-03 265.5
1.36D-06 8.09D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.04D-04
d= 0,ls=0.0,diis 13 -40.9215773911 -1.89D-07 3.28D-06 2.10D-03 286.2
2.87D-06 8.09D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 14 -40.9215756414 1.75D-06 1.85D-06 2.13D-03 304.5
1.42D-06 8.17D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04
Warning: spatial symmetry breaking in UKS: beta = 4.99D-04
d= 0,ls=0.0,diis 15 -40.9215762225 -5.81D-07 5.96D-06 2.12D-03 323.4
3.98D-06 8.14D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 16 -40.9215764404 -2.18D-07 7.37D-06 2.12D-03 339.2
5.21D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 17 -40.9215751311 1.31D-06 4.61D-06 2.11D-03 358.6
3.66D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 18 -40.9215755240 -3.93D-07 4.75D-06 2.11D-03 378.7
1.95D-06 8.08D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 19 -40.9215771202 -1.60D-06 5.25D-06 2.11D-03 397.3
1.45D-06 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 20 -40.9215764815 6.39D-07 2.82D-06 2.12D-03 415.2
7.23D-07 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 21 -40.9215759977 4.84D-07 1.77D-06 2.12D-03 434.8
5.08D-07 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04
Warning: spatial symmetry breaking in UKS: beta = 5.00D-04
d= 0,ls=0.0,diis 22 -40.9215762904 -2.93D-07 1.34D-06 2.12D-03 454.3
7.91D-07 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.27D-04
Warning: spatial symmetry breaking in UKS: beta = 5.00D-04
d= 0,ls=0.0,diis 23 -40.9215766437 -3.53D-07 4.03D-06 2.11D-03 473.2
1.82D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 4.99D-04
d= 0,ls=0.0,diis 24 -40.9215762756 3.68D-07 6.00D-06 2.11D-03 490.7
3.92D-06 8.10D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 25 -40.9215735356 2.74D-06 9.22D-06 2.11D-03 511.4
4.72D-06 8.10D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 4.98D-04
d= 0,ls=0.0,diis 26 -40.9215756251 -2.09D-06 6.91D-06 2.11D-03 527.8
4.13D-06 8.15D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 4.97D-04
d= 0,ls=0.0,diis 27 -40.9215765783 -9.53D-07 6.63D-06 2.11D-03 548.0
1.96D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 4.97D-04
d= 0,ls=0.0,diis 28 -40.9215756375 9.41D-07 8.96D-06 2.10D-03 567.5
2.08D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 4.96D-04
d= 0,ls=0.0,diis 29 -40.9215750701 5.67D-07 5.59D-06 2.10D-03 585.3
2.44D-06 8.15D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 4.95D-04
d= 0,ls=0.0,diis 30 -40.9215752170 -1.47D-07 3.30D-06 2.11D-03 604.7
2.02D-06 8.10D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 4.96D-04
d= 0,ls=0.0,diis 31 -40.9215745521 6.65D-07 1.93D-06 2.10D-03 623.8
1.57D-06 8.14D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 4.98D-04
d= 0,ls=0.0,diis 32 -40.9215759111 -1.36D-06 4.61D-06 2.10D-03 645.4
2.35D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04
Warning: spatial symmetry breaking in UKS: beta = 4.99D-04
d= 0,ls=0.0,diis 33 -40.9215765042 -5.93D-07 2.86D-06 2.11D-03 666.1
2.42D-06 8.09D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 4.97D-04
d= 0,ls=0.0,diis 34 -40.9215747185 1.79D-06 3.36D-06 2.10D-03 685.0
3.55D-06 8.10D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 35 -40.9215712295 3.49D-06 9.43D-06 2.11D-03 704.2
4.71D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 36 -40.9215764089 -5.18D-06 1.06D-06 2.12D-03 724.6
5.65D-07 8.14D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.00D-04
d= 0,ls=0.0,diis 37 -40.9215760953 3.14D-07 2.60D-06 2.12D-03 742.2
1.77D-06 8.14D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.00D-04
d= 0,ls=0.0,diis 38 -40.9215769528 -8.57D-07 5.38D-06 2.12D-03 763.5
1.65D-06 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 39 -40.9215768801 7.27D-08 3.67D-06 2.12D-03 785.4
7.67D-07 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 40 -40.9215765571 3.23D-07 3.81D-06 2.12D-03 803.9
2.18D-06 8.14D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.00D-04
d= 0,ls=0.0,diis 41 -40.9215761250 4.32D-07 5.42D-06 2.13D-03 824.7
1.92D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 42 -40.9215765610 -4.36D-07 4.50D-06 2.13D-03 845.7
4.20D-06 8.14D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 43 -40.9215734082 3.15D-06 3.40D-06 2.12D-03 863.4
2.14D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 44 -40.9215752130 -1.80D-06 3.64D-06 2.12D-03 881.4
1.74D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 45 -40.9215764626 -1.25D-06 2.65D-06 2.12D-03 902.8
2.11D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 46 -40.9215752625 1.20D-06 2.22D-06 2.12D-03 923.8
1.04D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 47 -40.9215753984 -1.36D-07 8.39D-07 2.11D-03 943.9
6.42D-07 8.10D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 48 -40.9215758378 -4.39D-07 1.17D-06 2.11D-03 965.1
9.35D-07 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04
Warning: spatial symmetry breaking in UKS: beta = 5.04D-04
d= 0,ls=0.0,diis 49 -40.9215752973 5.40D-07 2.96D-06 2.11D-03 986.5
1.99D-06 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 50 -40.9215762798 -9.83D-07 5.94D-06 2.11D-03 1009.4
1.46D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 51 -40.9215761751 1.05D-07 3.95D-06 2.11D-03 1033.8
1.26D-06 8.10D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 52 -40.9215765524 -3.77D-07 1.03D-06 2.11D-03 1056.3
3.55D-07 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 53 -40.9215764125 1.40D-07 3.32D-06 2.11D-03 1075.7
1.35D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04
Warning: spatial symmetry breaking in UKS: beta = 5.04D-04
d= 0,ls=0.0,diis 54 -40.9215757826 6.30D-07 4.50D-06 2.11D-03 1095.1
3.29D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 55 -40.9215730967 2.69D-06 5.77D-06 2.12D-03 1115.0
3.59D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 56 -40.9215746125 -1.52D-06 3.02D-06 2.12D-03 1132.8
2.19D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 57 -40.9215747266 -1.14D-07 2.08D-06 2.12D-03 1153.4
1.21D-06 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 58 -40.9215747210 5.60D-09 2.29D-06 2.12D-03 1172.8
1.66D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 59 -40.9215751015 -3.81D-07 4.73D-06 2.12D-03 1195.5
3.91D-06 8.15D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 60 -40.9215772468 -2.15D-06 3.90D-06 2.12D-03 1218.4
2.62D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 61 -40.9215761898 1.06D-06 3.30D-06 2.11D-03 1238.0
1.44D-06 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 62 -40.9215759114 2.78D-07 3.06D-06 2.12D-03 1257.2
1.20D-06 8.09D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 63 -40.9215762252 -3.14D-07 2.89D-06 2.11D-03 1279.6
1.51D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 64 -40.9215751650 1.06D-06 4.86D-06 2.11D-03 1301.8
2.11D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 65 -40.9215765304 -1.37D-06 8.49D-07 2.11D-03 1319.9
5.97D-07 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.04D-04
d= 0,ls=0.0,diis 66 -40.9215763968 1.34D-07 1.43D-06 2.11D-03 1340.4
1.36D-06 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 67 -40.9215754018 9.95D-07 6.18D-06 2.11D-03 1360.5
3.82D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 68 -40.9215757329 -3.31D-07 3.70D-06 2.12D-03 1380.4
3.54D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 69 -40.9215762515 -5.19D-07 2.89D-06 2.11D-03 1403.3
1.68D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 70 -40.9215763673 -1.16D-07 2.96D-06 2.12D-03 1424.0
2.63D-06 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 71 -40.9215767123 -3.45D-07 2.86D-06 2.12D-03 1444.1
2.63D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 72 -40.9215762772 4.35D-07 2.25D-06 2.11D-03 1466.6
1.24D-06 8.10D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 73 -40.9215760310 2.46D-07 5.10D-06 2.12D-03 1491.2
1.66D-06 8.09D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 74 -40.9215753360 6.95D-07 6.72D-06 2.12D-03 1512.8
2.04D-06 8.09D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.01D-04
d= 0,ls=0.0,diis 75 -40.9215762069 -8.71D-07 3.24D-06 2.11D-03 1530.9
1.53D-06 8.10D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 76 -40.9215771485 -9.42D-07 1.29D-06 2.12D-03 1548.0
9.95D-07 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 77 -40.9215766503 4.98D-07 5.59D-07 2.11D-03 1569.6
4.48D-07 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 78 -40.9215763366 3.14D-07 2.95D-06 2.11D-03 1588.4
1.76D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 79 -40.9215755230 8.14D-07 3.93D-06 2.11D-03 1610.0
3.40D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 80 -40.9215754882 3.48D-08 4.81D-06 2.11D-03 1627.7
1.84D-06 8.10D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 81 -40.9215761025 -6.14D-07 1.74D-06 2.11D-03 1646.3
1.63D-06 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04
Warning: spatial symmetry breaking in UKS: beta = 5.04D-04
d= 0,ls=0.0,diis 82 -40.9215763475 -2.45D-07 3.51D-06 2.11D-03 1672.1
2.14D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04
Warning: spatial symmetry breaking in UKS: beta = 5.04D-04
d= 0,ls=0.0,diis 83 -40.9215760768 2.71D-07 3.91D-06 2.11D-03 1691.6
2.34D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 84 -40.9215753302 7.47D-07 4.70D-06 2.11D-03 1711.5
2.77D-06 8.14D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 85 -40.9215760713 -7.41D-07 1.99D-06 2.12D-03 1732.6
1.17D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 86 -40.9215762486 -1.77D-07 1.75D-07 2.12D-03 1755.9
9.58D-08 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 87 -40.9215762889 -4.02D-08 6.34D-07 2.12D-03 1774.0
3.85D-07 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 88 -40.9215764459 -1.57D-07 9.72D-07 2.12D-03 1795.3
5.12D-07 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 89 -40.9215762417 2.04D-07 1.45D-06 2.12D-03 1813.8
7.70D-07 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 90 -40.9215763863 -1.45D-07 4.18D-06 2.12D-03 1838.2
3.03D-06 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 91 -40.9215763271 5.92D-08 4.56D-06 2.11D-03 1857.7
4.50D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.04D-04
d= 0,ls=0.0,diis 92 -40.9215762509 7.62D-08 3.60D-06 2.11D-03 1878.2
2.87D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.04D-04
d= 0,ls=0.0,diis 93 -40.9215759514 2.99D-07 1.81D-06 2.11D-03 1899.2
1.09D-06 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04
Warning: spatial symmetry breaking in UKS: beta = 5.03D-04
d= 0,ls=0.0,diis 94 -40.9215766485 -6.97D-07 1.37D-06 2.11D-03 1924.5
1.19D-06 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.04D-04
d= 0,ls=0.0,diis 95 -40.9215766930 -4.46D-08 1.82D-06 2.11D-03 1943.2
1.33D-06 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04
Warning: spatial symmetry breaking in UKS: beta = 5.02D-04
d= 0,ls=0.0,diis 96 -40.9215764372 2.56D-07 3.08D-06 2.11D-03 1964.5
1.66D-06 8.13D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04
Warning: spatial symmetry breaking in UKS: beta = 5.04D-04
d= 0,ls=0.0,diis 97 -40.9215773210 -8.84D-07 2.60D-06 2.12D-03 1984.9
2.05D-06 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04
Warning: spatial symmetry breaking in UKS: beta = 5.04D-04
d= 0,ls=0.0,diis 98 -40.9215764354 8.86D-07 1.88D-06 2.11D-03 2004.0
9.31D-07 8.11D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04
Warning: spatial symmetry breaking in UKS: beta = 5.04D-04
d= 0,ls=0.0,diis 99 -40.9215759842 4.51D-07 1.96D-06 2.11D-03 2024.9
1.00D-06 8.12D-04
Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04
Warning: spatial symmetry breaking in UKS: beta = 5.04D-04
d= 0,ls=0.0,diis 100 -40.9215765235 -5.39D-07 1.99D-06 2.11D-03 2046.5
9.77D-07 8.11D-04
Calculation failed to converge
------------------------------
Total DFT energy = -40.921576523515
One electron energy = -75.382605402125
Coulomb energy = 30.545718518878
Exchange-Corr. energy = -7.093677457721
Nuclear repulsion energy = 11.008987817452
Numeric. integr. density = 11.000000000046
Total iterative time = 2027.6s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
a1 4.0 3.0
a2 0.0 0.0
e 2.0 2.0
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.099118D+01 Symmetry=a1
MO Center= -4.2D-16, -2.0D-16, 2.8D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.013136 1 C s
Vector 2 Occ=1.000000D+00 E=-8.932943D-01 Symmetry=a1
MO Center= -6.9D-18, -2.8D-17, 2.8D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.369371 1 C s 2 0.278780 1 C s
3 0.201171 1 C s 163 0.192811 3 H s
218 0.192811 4 H s 273 0.192811 5 H s
Vector 3 Occ=1.000000D+00 E=-5.651227D-01 Symmetry=a1
MO Center= 1.9D-26, 3.9D-26, -1.3D+01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.258795 2 H s 328 0.259186 6 H s
107 0.181161 2 H s 327 0.181489 6 H s
Vector 4 Occ=1.000000D+00 E=-5.529688D-01 Symmetry=e
MO Center= 1.8D-01, 1.8D-01, 2.8D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.170761 3 H s 10 0.166093 1 C px
11 0.166093 1 C py 13 0.163415 1 C px
14 0.163415 1 C py 162 0.153297 3 H s
Vector 5 Occ=1.000000D+00 E=-5.529687D-01 Symmetry=e
MO Center= -1.8D-01, -1.8D-01, 2.8D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.165920 1 C px 11 -0.165920 1 C py
13 0.164196 1 C px 14 -0.164196 1 C py
Vector 6 Occ=1.000000D+00 E=-3.535299D-01 Symmetry=a1
MO Center= 6.1D-17, -1.5D-16, 2.8D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.338314 1 C pz 12 0.319069 1 C pz
18 0.167746 1 C pz 9 0.157903 1 C pz
Vector 7 Occ=0.000000D+00 E= 1.809279D-02 Symmetry=a1
MO Center= -7.2D-13, 1.6D-12, 2.8D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.871067 1 C s 45 -1.685398 1 C dzz
40 -1.535794 1 C dxx 43 -1.535794 1 C dyy
165 -1.396256 3 H s 220 -1.396256 4 H s
275 -1.396256 5 H s 5 1.120126 1 C s
4 -0.889227 1 C s 39 -0.819413 1 C dzz
Vector 8 Occ=0.000000D+00 E= 3.525362D-02 Symmetry=a1
MO Center= -1.6D-18, -1.6D-18, -1.3D+01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.125927 2 H s 329 1.127747 6 H s
330 -0.836539 6 H s 110 -0.800633 2 H s
360 -0.319969 6 H dzz 140 -0.317914 2 H dzz
355 -0.210122 6 H dxx 358 -0.210122 6 H dyy
135 -0.208442 2 H dxx 138 -0.208442 2 H dyy
Vector 9 Occ=0.000000D+00 E= 3.927104D-02 Symmetry=e
MO Center= 9.5D-01, 9.5D-01, 2.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.849078 3 H s 220 -2.924539 4 H s
275 -2.924539 5 H s 19 -1.414533 1 C px
20 -1.414533 1 C py 231 0.410516 4 H py
285 0.410516 5 H px 66 -0.354012 1 C fxxx
67 -0.354012 1 C fxxy 69 -0.354012 1 C fxyy
Vector 10 Occ=0.000000D+00 E= 3.927763D-02 Symmetry=e
MO Center= -9.5D-01, -9.5D-01, 2.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 5.061942 4 H s 275 -5.061942 5 H s
19 1.412425 1 C px 20 -1.412425 1 C py
66 0.357696 1 C fxxx 67 -0.357696 1 C fxxy
69 0.357696 1 C fxyy 72 -0.357696 1 C fyyy
71 0.310469 1 C fxzz 74 -0.310469 1 C fyzz
Vector 11 Occ=0.000000D+00 E= 4.079632D-02 Symmetry=a1
MO Center= -8.4D-15, -3.4D-17, -1.3D+01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.244158 2 H s 330 -5.238906 6 H s
108 0.460457 2 H s 328 -0.460509 6 H s
140 0.282149 2 H dzz 360 -0.280098 6 H dzz
107 0.264679 2 H s 327 -0.264565 6 H s
109 -0.251457 2 H s 329 0.244815 6 H s
Vector 12 Occ=0.000000D+00 E= 6.663278D-02 Symmetry=a1
MO Center= 3.5D-17, 1.7D-16, 2.8D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.688112 1 C pz 68 1.050460 1 C fxxz
73 1.050460 1 C fyyz 18 -0.962812 1 C pz
75 0.744387 1 C fzzz 15 0.532125 1 C pz
177 -0.444384 3 H pz 232 -0.444384 4 H pz
287 -0.444384 5 H pz 247 -0.304216 4 H dxz
Vector 13 Occ=0.000000D+00 E= 9.719470D-02 Symmetry=a1
MO Center= 2.3D-14, 1.1D-14, 2.8D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.700440 1 C s 45 -4.818738 1 C dzz
40 -4.403426 1 C dxx 43 -4.403426 1 C dyy
4 -2.766223 1 C s 5 2.739358 1 C s
39 -2.356119 1 C dzz 165 -2.350908 3 H s
220 -2.350908 4 H s 275 -2.350908 5 H s
Vector 14 Occ=0.000000D+00 E= 1.014315D-01 Symmetry=e
MO Center= -3.4D-01, -3.4D-01, 2.8D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.771657 3 H s 19 -3.892615 1 C px
20 -3.892615 1 C py 220 -3.885829 4 H s
275 -3.885829 5 H s 16 1.092324 1 C px
17 1.092324 1 C py 164 0.925402 3 H s
41 0.899193 1 C dxy 231 0.745815 4 H py
Vector 15 Occ=0.000000D+00 E= 1.014364D-01 Symmetry=e
MO Center= 3.4D-01, 3.4D-01, 2.8D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.727746 4 H s 275 -6.727746 5 H s
19 3.890939 1 C px 20 -3.890939 1 C py
16 -1.104185 1 C px 17 1.104185 1 C py
219 0.798838 4 H s 274 -0.798838 5 H s
66 0.696963 1 C fxxx 67 -0.696963 1 C fxxy
Vector 16 Occ=0.000000D+00 E= 1.425498D-01 Symmetry=e
MO Center= 5.5D-09, 7.8D-09, -1.3D+01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.459544 2 H px 340 0.460374 6 H px
121 0.385813 2 H py 341 0.386509 6 H py
114 -0.361513 2 H px 334 -0.361451 6 H px
117 0.356398 2 H px 337 0.356642 6 H px
115 -0.303510 2 H py 335 -0.303458 6 H py
Vector 17 Occ=0.000000D+00 E= 1.425498D-01 Symmetry=e
MO Center= -5.5D-09, -7.8D-09, -1.3D+01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.459544 2 H py 341 0.460374 6 H py
120 -0.385813 2 H px 340 -0.386509 6 H px
115 -0.361513 2 H py 335 -0.361451 6 H py
118 0.356398 2 H py 338 0.356642 6 H py
114 0.303510 2 H px 334 0.303458 6 H px
Vector 18 Occ=0.000000D+00 E= 1.429527D-01 Symmetry=a1
MO Center= -3.4D-15, -2.6D-15, -1.3D+01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.743717 2 H s 330 -4.743550 6 H s
108 1.359038 2 H s 328 -1.358926 6 H s
122 -1.259041 2 H pz 342 -1.259785 6 H pz
140 0.915460 2 H dzz 360 -0.915649 6 H dzz
135 0.763251 2 H dxx 138 0.763251 2 H dyy
Vector 19 Occ=0.000000D+00 E= 1.616456D-01 Symmetry=a1
MO Center= 1.8D-13, 3.0D-13, 2.8D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -5.003967 1 C s 5 4.794509 1 C s
164 4.028318 3 H s 219 4.028318 4 H s
274 4.028318 5 H s 4 -2.689606 1 C s
163 -1.800545 3 H s 218 -1.800545 4 H s
273 -1.800545 5 H s 248 -1.185246 4 H dyy
Vector 20 Occ=0.000000D+00 E= 1.666879D-01 Symmetry=e
MO Center= 8.0D-01, 8.0D-01, 2.8D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.948346 3 H s 220 -1.974173 4 H s
275 -1.974173 5 H s 175 -1.627323 3 H px
176 -1.627323 3 H py 231 1.341250 4 H py
285 1.341250 5 H px 19 -1.063419 1 C px
20 -1.063419 1 C py 163 1.002398 3 H s
Vector 21 Occ=0.000000D+00 E= 1.667479D-01 Symmetry=e
MO Center= -8.0D-01, -8.0D-01, 2.8D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 3.411773 4 H s 275 -3.411773 5 H s
230 2.052086 4 H px 286 -2.052086 5 H py
19 1.057824 1 C px 20 -1.057824 1 C py
245 1.000109 4 H dxx 303 -1.000109 5 H dyy
218 0.861656 4 H s 273 -0.861656 5 H s
Vector 22 Occ=0.000000D+00 E= 1.906902D-01 Symmetry=e
MO Center= 2.3D-01, 2.3D-01, 2.8D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.186488 1 C fxyz 36 2.130111 1 C dxz
38 2.134821 1 C dyz 177 -1.492024 3 H pz
232 0.744585 4 H pz 287 0.747439 5 H pz
93 -0.721415 1 C gxxxz 95 -0.723010 1 C gxxyz
98 -0.721415 1 C gxyyz 102 -0.723010 1 C gyyyz
Vector 23 Occ=0.000000D+00 E= 1.906902D-01 Symmetry=e
MO Center= -2.3D-01, -2.3D-01, 2.8D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.134821 1 C dxz 38 -2.130111 1 C dyz
232 1.292954 4 H pz 287 -1.291307 5 H pz
68 -1.093244 1 C fxxz 73 1.093244 1 C fyyz
247 0.735095 4 H dxz 304 -0.733838 5 H dyz
93 -0.723010 1 C gxxxz 95 0.721415 1 C gxxyz
Vector 24 Occ=0.000000D+00 E= 1.977329D-01 Symmetry=a1
MO Center= 2.3D-15, -3.0D-15, -1.3D+01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.908376 2 H s 329 2.908442 6 H s
122 2.339202 2 H pz 342 -2.339536 6 H pz
140 -1.410508 2 H dzz 360 -1.410900 6 H dzz
110 -0.728120 2 H s 330 -0.728093 6 H s
119 0.442264 2 H pz 339 -0.441984 6 H pz
Vector 25 Occ=0.000000D+00 E= 2.169818D-01 Symmetry=e
MO Center= 4.1D-09, 8.1D-09, -1.3D+01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.414144 2 H px 340 -3.414005 6 H px
121 2.469637 2 H py 341 -2.469537 6 H py
137 -1.411154 2 H dxz 357 -1.411089 6 H dxz
139 -1.020765 2 H dyz 359 -1.020718 6 H dyz
117 0.875360 2 H px 337 -0.875319 6 H px
Vector 26 Occ=0.000000D+00 E= 2.169818D-01 Symmetry=e
MO Center= -4.1D-09, -8.1D-09, -1.3D+01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.414144 2 H py 341 -3.414005 6 H py
120 -2.469637 2 H px 340 2.469537 6 H px
139 -1.411154 2 H dyz 359 -1.411089 6 H dyz
137 1.020765 2 H dxz 357 1.020718 6 H dxz
118 0.875360 2 H py 338 -0.875319 6 H py
Vector 27 Occ=0.000000D+00 E= 2.359908D-01 Symmetry=a1
MO Center= 2.2D-15, -2.6D-15, -1.3D+01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.025833 2 H s 329 3.026529 6 H s
122 -2.636317 2 H pz 342 2.635814 6 H pz
108 -1.418676 2 H s 328 -1.420286 6 H s
135 -1.066306 2 H dxx 138 -1.066306 2 H dyy
355 -1.066682 6 H dxx 358 -1.066682 6 H dyy
Vector 28 Occ=0.000000D+00 E= 2.423489D-01 Symmetry=a1
MO Center= -1.0D-14, -8.0D-15, 2.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.843124 1 C pz 15 3.165157 1 C pz
177 -2.803964 3 H pz 232 -2.803964 4 H pz
287 -2.803964 5 H pz 21 1.777054 1 C pz
68 1.344212 1 C fxxz 73 1.344212 1 C fyyz
247 -1.117357 4 H dxz 304 -1.117357 5 H dyz
Vector 29 Occ=0.000000D+00 E= 2.526653D-01 Symmetry=e
MO Center= -5.3D-01, -5.3D-01, 2.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.403087 3 H s 19 -3.844739 1 C px
20 -3.844739 1 C py 220 -2.701543 4 H s
275 -2.701543 5 H s 231 2.654051 4 H py
285 2.654051 5 H px 230 2.387259 4 H px
286 2.387259 5 H py 175 2.289606 3 H px
Vector 30 Occ=0.000000D+00 E= 2.526830D-01 Symmetry=e
MO Center= 5.3D-01, 5.3D-01, 2.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 4.676372 4 H s 275 -4.676372 5 H s
19 3.842399 1 C px 20 -3.842399 1 C py
175 -2.567383 3 H px 176 2.567383 3 H py
231 2.481501 4 H py 285 -2.481501 5 H px
230 -2.246866 4 H px 286 2.246866 5 H py
Vector 31 Occ=0.000000D+00 E= 2.582668D-01 Symmetry=a2
MO Center= 2.0D-12, -2.3D-12, 2.8D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 3.266861 4 H py 285 -3.266861 5 H px
175 2.391508 3 H px 176 -2.391508 3 H py
67 -2.312113 1 C fxxy 69 2.312113 1 C fxyy
246 1.213931 4 H dxy 301 -1.213931 5 H dxy
230 0.875353 4 H px 286 -0.875353 5 H py
Vector 32 Occ=0.000000D+00 E= 2.592658D-01 Symmetry=a1
MO Center= -1.9D-12, -2.0D-12, 2.8D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 27.549134 1 C s 45 -8.418423 1 C dzz
4 -5.907885 1 C s 40 -5.065781 1 C dxx
43 -5.065781 1 C dyy 5 4.170739 1 C s
163 -3.931451 3 H s 218 -3.931451 4 H s
273 -3.931451 5 H s 39 -3.770624 1 C dzz
Vector 33 Occ=0.000000D+00 E= 2.733359D-01 Symmetry=a1
MO Center= -2.5D-14, 1.7D-12, 2.8D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 21.687238 1 C s 40 -8.117958 1 C dxx
43 -8.117958 1 C dyy 5 6.793202 1 C s
45 -5.573534 1 C dzz 4 -3.422900 1 C s
39 -3.396319 1 C dzz 163 -3.213905 3 H s
218 -3.213905 4 H s 273 -3.213905 5 H s
Vector 34 Occ=0.000000D+00 E= 2.841345D-01 Symmetry=e
MO Center= 2.4D-02, 2.3D-02, 2.8D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 6.813841 3 H pz 44 -5.973615 1 C dyz
42 -5.850671 1 C dxz 287 -3.468276 5 H pz
232 -3.345565 4 H pz 38 -1.783644 1 C dyz
36 -1.746934 1 C dxz 192 -1.424166 3 H dxz
194 -1.418741 3 H dyz 70 -1.398444 1 C fxyz
Vector 35 Occ=0.000000D+00 E= 2.841345D-01 Symmetry=e
MO Center= -2.4D-02, -2.3D-02, 2.8D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.973615 1 C dxz 232 5.936383 4 H pz
44 -5.850671 1 C dyz 287 -5.865536 5 H pz
36 1.783644 1 C dxz 38 -1.746934 1 C dyz
247 1.738576 4 H dxz 304 -1.720107 5 H dyz
229 0.744087 4 H pz 284 -0.735207 5 H pz
Vector 36 Occ=0.000000D+00 E= 3.319927D-01 Symmetry=a1
MO Center= -1.4D-13, 1.4D-13, 2.8D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 16.400537 1 C pz 75 -5.094634 1 C fzzz
68 -4.710115 1 C fxxz 73 -4.710115 1 C fyyz
177 -2.825249 3 H pz 232 -2.825249 4 H pz
287 -2.825249 5 H pz 65 -2.057819 1 C fzzz
58 -1.891188 1 C fxxz 63 -1.891188 1 C fyyz
Vector 37 Occ=0.000000D+00 E= 3.342707D-01 Symmetry=e
MO Center= 3.4D-01, 3.4D-01, 2.8D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.623117 1 C dxy 231 5.842218 4 H py
285 5.842218 5 H px 175 -4.565696 3 H px
176 -4.565696 3 H py 16 3.361864 1 C px
17 3.361864 1 C py 164 3.306557 3 H s
35 2.538560 1 C dxy 165 2.425753 3 H s
Vector 38 Occ=0.000000D+00 E= 3.344309D-01 Symmetry=e
MO Center= -3.4D-01, -3.4D-01, 2.8D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 7.834681 1 C dxx 43 -7.834681 1 C dyy
230 6.086636 4 H px 286 -6.086636 5 H py
175 -4.220168 3 H px 176 4.220168 3 H py
16 -3.638269 1 C px 17 3.638269 1 C py
219 2.439998 4 H s 274 -2.439998 5 H s
Vector 39 Occ=0.000000D+00 E= 3.698563D-01 Symmetry=e
MO Center= -3.0D-01, -3.0D-01, 2.8D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 24.872520 1 C dxy 231 13.590177 4 H py
285 13.590177 5 H px 16 -11.881512 1 C px
17 -11.881512 1 C py 164 -7.393142 3 H s
35 5.404926 1 C dxy 219 3.696571 4 H s
274 3.696571 5 H s 175 -3.017916 3 H px
Vector 40 Occ=0.000000D+00 E= 3.700869D-01 Symmetry=e
MO Center= 3.2D-01, 3.2D-01, 2.8D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.772046 1 C dxx 43 -12.772046 1 C dyy
16 11.590374 1 C px 17 -11.590374 1 C py
175 -11.220556 3 H px 176 11.220556 3 H py
219 -7.282224 4 H s 274 7.282224 5 H s
231 6.729662 4 H py 285 -6.729662 5 H px
Vector 41 Occ=0.000000D+00 E= 3.774112D-01 Symmetry=a1
MO Center= 8.9D-16, 2.6D-17, -1.3D+01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.524966 2 H s 330 -3.524718 6 H s
108 3.180108 2 H s 328 -3.179359 6 H s
140 2.330568 2 H dzz 360 -2.330337 6 H dzz
135 2.100435 2 H dxx 138 2.100435 2 H dyy
355 -2.099860 6 H dxx 358 -2.099860 6 H dyy
Vector 42 Occ=0.000000D+00 E= 3.833797D-01 Symmetry=a1
MO Center= 8.7D-12, -2.4D-12, 2.8D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.521845 1 C s 6 -7.159205 1 C s
164 6.023116 3 H s 219 6.023116 4 H s
274 6.023116 5 H s 4 -4.058343 1 C s
163 -2.941587 3 H s 218 -2.941587 4 H s
273 -2.941587 5 H s 248 -2.345994 4 H dyy
Vector 43 Occ=0.000000D+00 E= 3.997534D-01 Symmetry=e
MO Center= -2.9D-01, -2.9D-01, 2.8D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.245184 1 C dxx 43 -9.245184 1 C dyy
175 -6.571400 3 H px 176 6.571400 3 H py
16 6.374755 1 C px 17 -6.374755 1 C py
219 -6.306387 4 H s 274 6.306387 5 H s
231 4.394459 4 H py 285 -4.394459 5 H px
Vector 44 Occ=0.000000D+00 E= 4.006765D-01 Symmetry=e
MO Center= 2.6D-01, 2.6D-01, 2.8D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.974532 1 C dxy 231 8.130105 4 H py
285 8.130105 5 H px 16 -6.868290 1 C px
17 -6.868290 1 C py 164 -6.890559 3 H s
71 4.048135 1 C fxzz 74 4.048135 1 C fyzz
66 3.959623 1 C fxxx 67 3.959623 1 C fxxy
Vector 45 Occ=0.000000D+00 E= 5.261299D-01 Symmetry=e
MO Center= 2.5D-01, 2.4D-01, 2.8D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.628646 1 C fxyz 38 5.590878 1 C dyz
36 5.537317 1 C dxz 194 2.114227 3 H dyz
192 2.101935 3 H dxz 177 -2.037838 3 H pz
304 1.855500 5 H dyz 247 1.833743 4 H dxz
95 -1.676884 1 C gxxyz 102 -1.676884 1 C gyyyz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.097178D+01 Symmetry=a1
MO Center= 4.7D-16, -3.9D-16, 2.8D+00, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.013372 1 C s
Vector 2 Occ=1.000000D+00 E=-8.216819D-01 Symmetry=a1
MO Center= -1.4D-17, 0.0D+00, 2.8D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.393513 1 C s 2 0.265497 1 C s
163 0.215437 3 H s 218 0.215437 4 H s
273 0.215437 5 H s 3 0.166625 1 C s
Vector 3 Occ=1.000000D+00 E=-5.651228D-01 Symmetry=a1
MO Center= 3.7D-16, -9.9D-17, -1.3D+01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.259237 2 H s 328 0.258745 6 H s
107 0.181503 2 H s 327 0.181147 6 H s
Vector 4 Occ=1.000000D+00 E=-5.421110D-01 Symmetry=e
MO Center= 1.9D-01, 1.9D-01, 2.8D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.178843 3 H s 13 0.162673 1 C px
14 0.162673 1 C py 162 0.160860 3 H s
10 0.158131 1 C px 11 0.158131 1 C py
Vector 5 Occ=1.000000D+00 E=-5.421110D-01 Symmetry=e
MO Center= -1.9D-01, -1.9D-01, 2.8D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.162713 1 C px 14 -0.162713 1 C py
10 0.158001 1 C px 11 -0.158001 1 C py
218 -0.155936 4 H s 273 0.155936 5 H s
Vector 6 Occ=0.000000D+00 E= 1.862138D-02 Symmetry=a1
MO Center= 3.4D-15, -1.3D-15, 2.8D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.852561 1 C s 45 -1.683996 1 C dzz
40 -1.531375 1 C dxx 43 -1.531375 1 C dyy
165 -1.400096 3 H s 220 -1.400096 4 H s
275 -1.400096 5 H s 5 1.140868 1 C s
4 -0.903017 1 C s 39 -0.817995 1 C dzz
Vector 7 Occ=0.000000D+00 E= 2.366118D-02 Symmetry=a1
MO Center= -1.3D-14, -7.2D-15, 2.8D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.832678 1 C pz 68 0.366789 1 C fxxz
73 0.366789 1 C fyyz 15 0.325675 1 C pz
75 0.260357 1 C fzzz 12 0.160911 1 C pz
18 -0.150224 1 C pz
Vector 8 Occ=0.000000D+00 E= 3.525280D-02 Symmetry=a1
MO Center= 1.5D-15, 4.9D-15, -1.3D+01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.125549 2 H s 329 1.128145 6 H s
330 -0.845190 6 H s 110 -0.791975 2 H s
360 -0.320390 6 H dzz 140 -0.317506 2 H dzz
355 -0.210468 6 H dxx 358 -0.210468 6 H dyy
135 -0.208101 2 H dxx 138 -0.208101 2 H dyy
Vector 9 Occ=0.000000D+00 E= 3.921554D-02 Symmetry=e
MO Center= 9.4D-01, 9.4D-01, 2.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.787132 3 H s 220 -2.893566 4 H s
275 -2.893566 5 H s 19 -1.382756 1 C px
20 -1.382756 1 C py 231 0.409518 4 H py
285 0.409518 5 H px 41 0.351492 1 C dxy
66 -0.346500 1 C fxxx 67 -0.346500 1 C fxxy
Vector 10 Occ=0.000000D+00 E= 3.922199D-02 Symmetry=e
MO Center= -9.4D-01, -9.4D-01, 2.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 5.008338 4 H s 275 -5.008338 5 H s
19 1.380673 1 C px 20 -1.380673 1 C py
66 0.350118 1 C fxxx 67 -0.350118 1 C fxxy
69 0.350118 1 C fxyy 72 -0.350118 1 C fyyy
230 0.312015 4 H px 286 -0.312015 5 H py
Vector 11 Occ=0.000000D+00 E= 4.079662D-02 Symmetry=a1
MO Center= 2.4D-15, -2.9D-15, -1.3D+01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 5.245644 2 H s 330 -5.237360 6 H s
108 0.460484 2 H s 328 -0.460467 6 H s
140 0.282794 2 H dzz 360 -0.279443 6 H dzz
107 0.264717 2 H s 327 -0.264519 6 H s
109 -0.253737 2 H s 329 0.242535 6 H s
Vector 12 Occ=0.000000D+00 E= 9.930431D-02 Symmetry=a1
MO Center= 2.1D-15, 2.7D-15, 2.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.670288 1 C pz 68 1.277466 1 C fxxz
73 1.277466 1 C fyyz 18 -1.154938 1 C pz
6 -1.059321 1 C s 75 0.889321 1 C fzzz
177 -0.669833 3 H pz 232 -0.669833 4 H pz
287 -0.669833 5 H pz 15 0.643698 1 C pz
Vector 13 Occ=0.000000D+00 E= 9.959407D-02 Symmetry=a1
MO Center= -1.8D-10, -3.2D-11, 2.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.070937 1 C s 45 -4.869170 1 C dzz
40 -4.462996 1 C dxx 43 -4.462996 1 C dyy
4 -2.749010 1 C s 5 2.676563 1 C s
39 -2.380167 1 C dzz 165 -2.370261 3 H s
220 -2.370261 4 H s 275 -2.370261 5 H s
Vector 14 Occ=0.000000D+00 E= 1.004930D-01 Symmetry=e
MO Center= -3.4D-01, -3.4D-01, 2.8D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.767918 3 H s 19 -3.888408 1 C px
20 -3.888408 1 C py 220 -3.883959 4 H s
275 -3.883959 5 H s 16 1.066704 1 C px
17 1.066704 1 C py 164 0.903708 3 H s
41 0.896515 1 C dxy 231 0.742372 4 H py
Vector 15 Occ=0.000000D+00 E= 1.004977D-01 Symmetry=e
MO Center= 3.4D-01, 3.4D-01, 2.8D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.724562 4 H s 275 -6.724562 5 H s
19 3.886764 1 C px 20 -3.886764 1 C py
16 -1.078570 1 C px 17 1.078570 1 C py
219 0.779205 4 H s 274 -0.779205 5 H s
175 -0.699423 3 H px 176 0.699423 3 H py
Vector 16 Occ=0.000000D+00 E= 1.425498D-01 Symmetry=e
MO Center= 5.9D-09, 7.6D-09, -1.3D+01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.450330 2 H px 340 0.451160 6 H px
121 0.396512 2 H py 341 0.397243 6 H py
114 -0.354273 2 H px 334 -0.354208 6 H px
117 0.349291 2 H px 337 0.349466 6 H px
115 -0.311934 2 H py 335 -0.311877 6 H py
Vector 17 Occ=0.000000D+00 E= 1.425498D-01 Symmetry=e
MO Center= -5.8D-09, -7.6D-09, -1.3D+01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.450330 2 H py 341 0.451160 6 H py
120 -0.396512 2 H px 340 -0.397243 6 H px
115 -0.354273 2 H py 335 -0.354208 6 H py
118 0.349291 2 H py 338 0.349466 6 H py
114 0.311934 2 H px 334 0.311877 6 H px
Vector 18 Occ=0.000000D+00 E= 1.429529D-01 Symmetry=a1
MO Center= -2.6D-15, -3.2D-15, -1.3D+01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.743165 2 H s 330 -4.744085 6 H s
108 1.358816 2 H s 328 -1.359130 6 H s
122 -1.258670 2 H pz 342 -1.260141 6 H pz
140 0.914803 2 H dzz 360 -0.916295 6 H dzz
135 0.762855 2 H dxx 138 0.762855 2 H dyy
Vector 19 Occ=0.000000D+00 E= 1.662938D-01 Symmetry=a1
MO Center= 4.6D-11, 5.8D-11, 2.8D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.263004 1 C s 164 4.229448 3 H s
219 4.229448 4 H s 274 4.229448 5 H s
6 -4.092616 1 C s 4 -2.989242 1 C s
163 -2.038582 3 H s 218 -2.038582 4 H s
273 -2.038582 5 H s 248 -1.265839 4 H dyy
Vector 20 Occ=0.000000D+00 E= 1.675759D-01 Symmetry=e
MO Center= 8.1D-01, 8.1D-01, 2.8D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.090289 3 H s 220 -2.045145 4 H s
275 -2.045145 5 H s 175 -1.607833 3 H px
176 -1.607833 3 H py 231 1.355166 4 H py
285 1.355166 5 H px 19 -1.141516 1 C px
20 -1.141516 1 C py 163 1.018153 3 H s
Vector 21 Occ=0.000000D+00 E= 1.676372D-01 Symmetry=e
MO Center= -8.1D-01, -8.1D-01, 2.8D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 3.534623 4 H s 275 -3.534623 5 H s
230 2.030919 4 H px 286 -2.030919 5 H py
19 1.135869 1 C px 20 -1.135869 1 C py
245 1.004140 4 H dxx 303 -1.004140 5 H dyy
218 0.876365 4 H s 273 -0.876365 5 H s
Vector 22 Occ=0.000000D+00 E= 1.916494D-01 Symmetry=e
MO Center= 2.4D-01, 2.4D-01, 2.8D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.260472 1 C fxyz 36 2.217496 1 C dxz
38 2.218351 1 C dyz 177 -1.544186 3 H pz
232 0.771835 4 H pz 287 0.772351 5 H pz
93 -0.742827 1 C gxxxz 95 -0.743113 1 C gxxyz
98 -0.742827 1 C gxyyz 102 -0.743113 1 C gyyyz
Vector 23 Occ=0.000000D+00 E= 1.916494D-01 Symmetry=e
MO Center= -2.4D-01, -2.4D-01, 2.8D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.218351 1 C dxz 38 -2.217496 1 C dyz
232 1.337453 4 H pz 287 -1.337156 5 H pz
68 -1.130236 1 C fxxz 73 1.130236 1 C fyyz
247 0.766430 4 H dxz 304 -0.766201 5 H dyz
93 -0.743113 1 C gxxxz 95 0.742827 1 C gxxyz
Vector 24 Occ=0.000000D+00 E= 1.977323D-01 Symmetry=a1
MO Center= -3.3D-15, -2.7D-15, -1.3D+01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.908851 2 H s 329 2.908008 6 H s
122 2.339918 2 H pz 342 -2.338794 6 H pz
140 -1.411127 2 H dzz 360 -1.410291 6 H dzz
110 -0.730248 2 H s 330 -0.725965 6 H s
119 0.442551 2 H pz 339 -0.441695 6 H pz
Vector 25 Occ=0.000000D+00 E= 2.169818D-01 Symmetry=e
MO Center= 5.7D-09, 7.1D-09, -1.3D+01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.138466 2 H px 340 -3.138371 6 H px
121 2.811643 2 H py 341 -2.811558 6 H py
137 -1.297247 2 H dxz 357 -1.297124 6 H dxz
139 -1.162159 2 H dyz 359 -1.162049 6 H dyz
117 0.804649 2 H px 337 -0.804678 6 H px
Vector 26 Occ=0.000000D+00 E= 2.169818D-01 Symmetry=e
MO Center= -5.7D-09, -7.1D-09, -1.3D+01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.138466 2 H py 341 -3.138371 6 H py
120 -2.811643 2 H px 340 2.811558 6 H px
139 -1.297247 2 H dyz 359 -1.297124 6 H dyz
137 1.162159 2 H dxz 357 1.162049 6 H dxz
118 0.804649 2 H py 338 -0.804678 6 H py
Vector 27 Occ=0.000000D+00 E= 2.359908D-01 Symmetry=a1
MO Center= 9.5D-15, 8.4D-15, -1.3D+01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.026193 2 H s 329 3.026225 6 H s
122 -2.635507 2 H pz 342 2.636676 6 H pz
108 -1.419541 2 H s 328 -1.419449 6 H s
135 -1.066982 2 H dxx 138 -1.066982 2 H dyy
355 -1.066026 6 H dxx 358 -1.066026 6 H dyy
Vector 28 Occ=0.000000D+00 E= 2.515340D-01 Symmetry=e
MO Center= -5.2D-01, -5.2D-01, 2.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.339595 3 H s 19 -3.820978 1 C px
20 -3.820978 1 C py 220 -2.669797 4 H s
275 -2.669797 5 H s 231 2.550886 4 H py
285 2.550886 5 H px 230 2.405587 4 H px
286 2.405587 5 H py 175 2.352404 3 H px
Vector 29 Occ=0.000000D+00 E= 2.515489D-01 Symmetry=e
MO Center= 5.2D-01, 5.2D-01, 2.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 4.621832 4 H s 275 -4.621832 5 H s
19 3.818938 1 C px 20 -3.818938 1 C py
175 -2.490569 3 H px 176 2.490569 3 H py
231 2.448540 4 H py 285 -2.448540 5 H px
230 -2.333715 4 H px 286 2.333715 5 H py
Vector 30 Occ=0.000000D+00 E= 2.571442D-01 Symmetry=a2
MO Center= -3.7D-12, -5.6D-12, 2.8D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 3.266438 4 H py 285 -3.266438 5 H px
175 2.391199 3 H px 176 -2.391199 3 H py
67 -2.285213 1 C fxxy 69 2.285213 1 C fxyy
246 1.218053 4 H dxy 301 -1.218053 5 H dxy
230 0.875239 4 H px 286 -0.875239 5 H py
Vector 31 Occ=0.000000D+00 E= 2.606344D-01 Symmetry=a1
MO Center= -1.6D-12, 3.3D-14, 2.8D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 23.693384 1 C s 45 -7.489255 1 C dzz
4 -5.417838 1 C s 40 -3.742004 1 C dxx
43 -3.742004 1 C dyy 163 -3.453153 3 H s
218 -3.453153 4 H s 273 -3.453153 5 H s
5 3.217205 1 C s 39 -3.215168 1 C dzz
Vector 32 Occ=0.000000D+00 E= 2.665935D-01 Symmetry=a1
MO Center= -2.3D-14, 1.7D-14, 2.8D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.956302 1 C pz 15 3.637997 1 C pz
177 -3.424423 3 H pz 232 -3.424423 4 H pz
287 -3.424423 5 H pz 21 1.561034 1 C pz
247 -1.194708 4 H dxz 304 -1.194708 5 H dyz
75 -1.050923 1 C fzzz 65 -0.942436 1 C fzzz
Vector 33 Occ=0.000000D+00 E= 2.757899D-01 Symmetry=a1
MO Center= 2.3D-12, -1.3D-13, 2.8D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 26.339035 1 C s 40 -8.929642 1 C dxx
43 -8.929642 1 C dyy 5 7.093403 1 C s
45 -6.916406 1 C dzz 4 -4.189123 1 C s
39 -3.988847 1 C dzz 163 -3.703284 3 H s
218 -3.703284 4 H s 273 -3.703284 5 H s
Vector 34 Occ=0.000000D+00 E= 2.818246D-01 Symmetry=e
MO Center= 1.4D-02, -8.8D-03, 2.8D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.329558 1 C dyz 287 6.335400 5 H pz
177 -5.317032 3 H pz 38 2.422757 1 C dyz
304 1.757533 5 H dyz 192 1.273846 3 H dxz
70 1.042987 1 C fxyz 232 -1.018368 4 H pz
42 0.933177 1 C dxz 194 0.930828 3 H dyz
Vector 35 Occ=0.000000D+00 E= 2.818246D-01 Symmetry=e
MO Center= -1.4D-02, 8.8D-03, 2.8D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.329558 1 C dxz 232 6.727535 4 H pz
177 -4.245700 3 H pz 287 -2.481835 5 H pz
36 2.422757 1 C dxz 247 1.890227 4 H dxz
194 1.095013 3 H dyz 44 -0.933177 1 C dyz
229 0.837262 4 H pz 70 0.832835 1 C fxyz
Vector 36 Occ=0.000000D+00 E= 3.318247D-01 Symmetry=e
MO Center= 3.3D-01, 3.3D-01, 2.8D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.682488 1 C dxy 231 5.847965 4 H py
285 5.847965 5 H px 175 -4.512503 3 H px
176 -4.512503 3 H py 16 3.393811 1 C px
17 3.393811 1 C py 164 3.269846 3 H s
35 2.606249 1 C dxy 165 2.399258 3 H s
Vector 37 Occ=0.000000D+00 E= 3.319694D-01 Symmetry=e
MO Center= -3.2D-01, -3.2D-01, 2.8D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 7.872120 1 C dxx 43 -7.872120 1 C dyy
230 6.030322 4 H px 286 -6.030322 5 H py
175 -4.240821 3 H px 176 4.240821 3 H py
16 -3.659956 1 C px 17 3.659956 1 C py
219 2.404367 4 H s 274 -2.404367 5 H s
Vector 38 Occ=0.000000D+00 E= 3.505104D-01 Symmetry=a1
MO Center= 5.2D-14, 4.0D-13, 2.8D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.777155 1 C pz 68 -5.286289 1 C fxxz
73 -5.286289 1 C fyyz 75 -5.250809 1 C fzzz
177 -1.948615 3 H pz 232 -1.948615 4 H pz
287 -1.948615 5 H pz 65 -1.910232 1 C fzzz
58 -1.805644 1 C fxxz 63 -1.805644 1 C fyyz
Vector 39 Occ=0.000000D+00 E= 3.697295D-01 Symmetry=e
MO Center= -3.6D-01, -3.6D-01, 2.8D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 26.246642 1 C dxy 231 14.178120 4 H py
285 14.178120 5 H px 16 -12.268306 1 C px
17 -12.268306 1 C py 164 -7.769765 3 H s
35 5.652009 1 C dxy 219 3.884882 4 H s
274 3.884882 5 H s 175 -3.089959 3 H px
Vector 40 Occ=0.000000D+00 E= 3.698724D-01 Symmetry=e
MO Center= 3.8D-01, 3.8D-01, 2.8D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 13.439961 1 C dxx 43 -13.439961 1 C dyy
16 11.953258 1 C px 17 -11.953258 1 C py
175 -11.689939 3 H px 176 11.689939 3 H py
219 -7.643350 4 H s 274 7.643350 5 H s
231 7.032454 4 H py 285 -7.032454 5 H px
Vector 41 Occ=0.000000D+00 E= 3.774114D-01 Symmetry=a1
MO Center= -1.3D-15, -1.2D-15, -1.3D+01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.524825 2 H s 330 -3.524985 6 H s
108 3.179534 2 H s 328 -3.180024 6 H s
140 2.330172 2 H dzz 360 -2.330799 6 H dzz
135 2.099791 2 H dxx 138 2.099791 2 H dyy
355 -2.100563 6 H dxx 358 -2.100563 6 H dyy
Vector 42 Occ=0.000000D+00 E= 4.020509D-01 Symmetry=e
MO Center= -3.4D-01, -3.4D-01, 2.8D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 8.210050 1 C dxx 43 -8.210050 1 C dyy
219 -5.912117 4 H s 274 5.912117 5 H s
16 5.705165 1 C px 17 -5.705165 1 C py
175 -5.704782 3 H px 176 5.704782 3 H py
231 3.892624 4 H py 285 -3.892624 5 H px
Vector 43 Occ=0.000000D+00 E= 4.028774D-01 Symmetry=e
MO Center= 3.2D-01, 3.2D-01, 2.8D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.970768 1 C dxy 231 7.079481 4 H py
285 7.079481 5 H px 164 -6.511909 3 H s
16 -6.188956 1 C px 17 -6.188956 1 C py
71 3.962942 1 C fxzz 74 3.962942 1 C fyzz
66 3.919540 1 C fxxx 67 3.919540 1 C fxxy
Vector 44 Occ=0.000000D+00 E= 4.040754D-01 Symmetry=a1
MO Center= -6.3D-11, -6.3D-11, 2.8D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.833317 1 C s 6 -6.781822 1 C s
164 6.198438 3 H s 219 6.198438 4 H s
274 6.198438 5 H s 4 -3.974389 1 C s
163 -2.995602 3 H s 218 -2.995602 4 H s
273 -2.995602 5 H s 248 -2.394088 4 H dyy
Vector 45 Occ=0.000000D+00 E= 5.388855D-01 Symmetry=e
MO Center= -1.3D-01, -3.7D-01, 2.8D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 6.774323 1 C dyz 36 -4.297113 1 C dxz
68 3.375400 1 C fxxz 73 -3.375400 1 C fyyz
304 2.813765 5 H dyz 287 2.146391 5 H pz
95 -1.982148 1 C gxxyz 102 -1.982148 1 C gyyyz
247 -1.953633 4 H dxz 249 1.835364 4 H dyz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 7 6 8 9 10
overlap 1.000 0.997 1.000 0.999 0.999 0.750 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 0.768 0.998 1.000 1.000 1.000 1.000 1.000 0.997 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 32 28 29
overlap 1.000 1.000 1.000 1.000 0.995 0.995 1.000 0.923 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 31 33 34 35 38 36 37 39 40
overlap 1.000 0.986 0.985 0.788 0.788 0.944 1.000 1.000 0.998 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 44 42 43 46 45 48 47 49 50
overlap 1.000 0.993 0.997 0.997 0.973 0.973 0.943 0.943 0.998 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 55 56 57 59 58 60
overlap 0.757 0.757 1.000 1.000 1.000 0.918 0.918 0.984 1.000 0.990
alpha 61 62 63 64 65 66 67 68 69 70
beta 62 61 63 64 65 66 67 68 69 70
overlap 0.999 0.999 1.000 0.909 0.909 0.988 0.999 0.999 1.000 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 0.999 0.999 0.993 0.998 0.998 0.999 0.999 0.978 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.989 0.999 0.999 1.000 1.000 1.000 0.997 1.000 1.000 0.998
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 97 96 98 99 100
overlap 1.000 1.000 0.999 0.999 1.000 0.997 1.000 0.936 0.936 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 105 106 104 108 109 107 111
overlap 0.999 0.999 0.999 1.000 1.000 1.000 0.999 0.999 1.000 0.937
alpha 111 112 113 114 115 116 117 118 119 120
beta 110 112 113 114 115 116 117 118 119 121
overlap 0.937 1.000 1.000 1.000 0.988 0.988 1.000 0.999 0.952 0.952
alpha 121 122 123 124 125 126 127 128 129 130
beta 120 123 122 124 125 126 127 128 130 129
overlap 1.000 1.000 1.000 0.998 0.999 0.999 1.000 1.000 0.845 0.845
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 137 136 138 139 142
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 140 143 145 144 146 147 148 149 150
overlap 1.000 1.000 1.000 0.999 1.000 0.998 0.999 1.000 0.999 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 157 156 158 159 160
overlap 1.000 1.000 1.000 0.999 0.999 0.786 0.786 1.000 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 162 161 163 164 165 166 167 169 168 170
overlap 0.999 1.000 1.000 0.999 0.994 0.994 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 188 187 189 190
overlap 1.000 0.999 0.999 1.000 1.000 0.999 0.756 0.756 1.000 1.000
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 204 203 205 206 207 209 208 210
overlap 1.000 1.000 0.967 0.967 1.000 1.000 1.000 0.996 0.996 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000
alpha 221 222 223 224 225 226 227 228 229 230
beta 221 222 223 224 226 225 229 227 228 230
overlap 1.000 0.995 0.995 1.000 0.871 0.871 1.000 1.000 1.000 1.000
alpha 231 232 233 234 235 236 237 238 239 240
beta 231 232 233 234 235 236 237 238 239 240
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 241 242 243 244 245 246 247 248 249 250
beta 241 242 243 244 245 246 247 250 249 248
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.809 0.809
alpha 251 252 253 254 255 256 257 258 259 260
beta 251 252 253 254 255 256 257 258 259 260
overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000
alpha 261 262 263 264 265 266 267 268 269 270
beta 261 262 263 264 265 266 267 268 269 270
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.997 0.997
alpha 271 272 273 274 275 276 277 278 279 280
beta 271 272 274 273 275 276 278 277 279 280
overlap 0.997 0.997 0.994 0.994 1.000 1.000 0.994 0.994 1.000 1.000
alpha 281 282 283 284 285 286 287 288 289 290
beta 281 282 283 285 284 288 287 286 289 290
overlap 1.000 1.000 0.999 0.996 0.996 0.999 0.970 0.970 1.000 1.000
alpha 291 292 293 294 295 296 297 298 299 300
beta 291 292 293 294 295 296 297 298 299 300
overlap 1.000 1.000 1.000 1.000 1.000 0.994 0.994 1.000 1.000 1.000
alpha 301 302 303 304 305 306 307 308 309 310
beta 301 302 303 304 305 307 306 309 308 311
overlap 1.000 1.000 1.000 1.000 1.000 0.923 0.923 0.976 0.976 0.866
alpha 311 312 313 314 315 316 317 318 319 320
beta 310 312 313 314 315 316 317 318 319 320
overlap 0.866 1.000 1.000 1.000 1.000 1.000 1.000 0.894 0.894 1.000
alpha 321 322 323 324 325 326 327 328 329 330
beta 321 322 323 324 325 326 327 328 329 330
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 331 332 333 334 335 336 337 338 339 340
beta 331 332 333 334 335 336 337 338 339 340
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 341 342 343 344 345 346 347 348 349 350
beta 341 342 343 345 344 346 347 348 349 350
overlap 1.000 0.779 0.779 0.856 0.856 1.000 1.000 1.000 1.000 1.000
alpha 351 352 353 354 355 356 357 358 359 360
beta 351 352 353 355 354 356 357 358 359 360
overlap 1.000 0.804 0.804 0.842 0.842 1.000 1.000 1.000 1.000 1.000
alpha 361 362 363 364 365 366 367 368 369 370
beta 361 362 363 364 365 366 367 368 369 370
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 371 372
beta 371 372
overlap 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 0.7575 (Exact = 0.7500)
center of mass
--------------
x = -0.00000000 y = 0.00000000 z = 1.84520506
moments of inertia (a.u.)
------------------
1506.854310423841 -0.000000000000 0.000000000000
-0.000000000000 1506.854310423841 0.000000000000
0.000000000000 0.000000000000 12.570332110513
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -6.000000 -5.000000 11.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000203 -2.641116 2.640913 0.000000
2 2 0 0 -6.894133 -6.858750 -6.271750 6.236366
2 1 1 0 -0.000000 -0.000000 0.000000 -0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000
2 0 2 0 -6.894133 -6.858750 -6.271750 6.236366
2 0 1 1 -0.000000 -0.000000 0.000000 -0.000000
2 0 0 2 -7.778239 -710.067469 -679.430378 1381.719609
bsse_energy: no geometry 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
bsse_energy: no geometry 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
bsse_energy: no geometry 0
------------------------------------------------------------------------
bsse_energy: no geometry 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
36: task dft energy
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section: No section for this category
For further details see manual section: No section for this category
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section: No section for this category
1:bsse_energy: no geometry:Received an Error in Communication
2:bsse_energy: no geometry:Received an Error in Communication
0:bsse_energy: no geometry:Received an Error in Communication
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section: No section for this category
3:bsse_energy: no geometry:Received an Error in Communication
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 1 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun has exited due to process rank 1 with PID 21010 on
node exiting improperly. There are two reasons this could occur:
1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.
2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"
This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------
[] 3 more processes have sent help message help-mpi-api.txt / mpi-abort
[] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages