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|
argument 1 = dvb_sp_ks_overlaps.nw
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.
Job information
---------------
hostname = boman
program = /usr/lib64/mpich/bin/nwchem_mpich
date = Thu Jan 22 19:57:31 2015
compiled = Sat_Dec_06_13:02:58_2014
source = /builddir/build/BUILD/Nwchem-6.5.revision26243-src.2014-09-10
nwchem branch = 6.5
nwchem revision = 26243
ga revision = 10506
input = dvb_sp_ks_overlaps.nw
prefix = dvb.
data base = ./dvb.db
status = startup
nproc = 1
time left = -1s
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
-------------------
Divinylbenzene in STO-3G basis set
----------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
C2H symmetry detected
------
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 0.23680554 1.41416660 0.00000000
2 C 6.0000 -0.23680554 -1.41416660 0.00000000
3 C 6.0000 1.31675086 0.48901061 0.00000000
4 C 6.0000 -1.31675086 -0.48901061 0.00000000
5 C 6.0000 1.08679847 -0.89447642 0.00000000
6 C 6.0000 -1.08679847 0.89447642 0.00000000
7 H 1.0000 2.34780221 0.86863451 0.00000000
8 H 1.0000 -2.34780221 -0.86863451 0.00000000
9 H 1.0000 1.93764188 -1.58693865 0.00000000
10 H 1.0000 -1.93764188 1.58693865 0.00000000
11 C 6.0000 -0.53450789 -2.88212824 0.00000000
12 C 6.0000 0.53450789 2.88212824 0.00000000
13 H 1.0000 -1.60655769 -3.13289308 0.00000000
14 H 1.0000 1.60655769 3.13289308 0.00000000
15 C 6.0000 0.36419263 -3.88177971 0.00000000
16 C 6.0000 -0.36419263 3.88177971 0.00000000
17 H 1.0000 1.44522900 -3.70144241 0.00000000
18 H 1.0000 -1.44522900 3.70144241 0.00000000
19 H 1.0000 0.04815351 -4.93192286 0.00000000
20 H 1.0000 -0.04815351 4.93192286 0.00000000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 445.9370121674
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2h
Group number 21
Group order 4
No. of unique centers 10
Symmetry unique atoms
1 3 5 7 9 11 13 15 17 19
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 3 1.42204
2 Stretch 1 6 1.42197
3 Stretch 1 12 1.49784
4 Stretch 2 4 1.42204
5 Stretch 2 5 1.42197
6 Stretch 2 11 1.49784
7 Stretch 3 5 1.40247
8 Stretch 3 7 1.09872
9 Stretch 4 6 1.40247
10 Stretch 4 8 1.09872
11 Stretch 5 9 1.09701
12 Stretch 6 10 1.09701
13 Stretch 11 13 1.10099
14 Stretch 11 15 1.34423
15 Stretch 12 14 1.10099
16 Stretch 12 16 1.34423
17 Stretch 15 17 1.09597
18 Stretch 15 19 1.09667
19 Stretch 16 18 1.09597
20 Stretch 16 20 1.09667
21 Bend 1 3 5 121.14867
22 Bend 1 3 7 119.20109
23 Bend 1 6 4 120.87358
24 Bend 1 6 10 119.42285
25 Bend 1 12 14 114.62953
26 Bend 1 12 16 126.57992
27 Bend 2 4 6 121.14867
28 Bend 2 4 8 119.20109
29 Bend 2 5 3 120.87358
30 Bend 2 5 9 119.42285
31 Bend 2 11 13 114.62953
32 Bend 2 11 15 126.57992
33 Bend 3 1 6 117.97776
34 Bend 3 1 12 119.12155
35 Bend 3 5 9 119.70357
36 Bend 4 2 5 117.97776
37 Bend 4 2 11 119.12155
38 Bend 4 6 10 119.70357
39 Bend 5 2 11 122.90069
40 Bend 5 3 7 119.65024
41 Bend 6 1 12 122.90069
42 Bend 6 4 8 119.65024
43 Bend 11 15 17 122.48517
44 Bend 11 15 19 121.29492
45 Bend 12 16 18 122.48517
46 Bend 12 16 20 121.29492
47 Bend 13 11 15 118.79054
48 Bend 14 12 16 118.79054
49 Bend 17 15 19 116.21990
50 Bend 18 16 20 116.21990
51 Torsion 1 3 5 2 0.00000
52 Torsion 1 3 5 9 180.00000
53 Torsion 1 6 4 2 0.00000
54 Torsion 1 6 4 8 180.00000
55 Torsion 1 12 16 18 0.00000
56 Torsion 1 12 16 20 180.00000
57 Torsion 2 4 6 10 180.00000
58 Torsion 2 5 3 7 180.00000
59 Torsion 2 11 15 17 0.00000
60 Torsion 2 11 15 19 180.00000
61 Torsion 3 1 6 4 0.00000
62 Torsion 3 1 6 10 180.00000
63 Torsion 3 1 12 14 0.00000
64 Torsion 3 1 12 16 180.00000
65 Torsion 3 5 2 4 0.00000
66 Torsion 3 5 2 11 180.00000
67 Torsion 4 2 5 9 180.00000
68 Torsion 4 2 11 13 0.00000
69 Torsion 4 2 11 15 180.00000
70 Torsion 4 6 1 12 180.00000
71 Torsion 5 2 4 6 -0.00000
72 Torsion 5 2 4 8 180.00000
73 Torsion 5 2 11 13 180.00000
74 Torsion 5 2 11 15 0.00000
75 Torsion 5 3 1 6 0.00000
76 Torsion 5 3 1 12 180.00000
77 Torsion 6 1 3 7 180.00000
78 Torsion 6 1 12 14 180.00000
79 Torsion 6 1 12 16 0.00000
80 Torsion 6 4 2 11 180.00000
81 Torsion 7 3 1 12 -0.00000
82 Torsion 7 3 5 9 0.00000
83 Torsion 8 4 2 11 -0.00000
84 Torsion 8 4 6 10 0.00000
85 Torsion 9 5 2 11 0.00000
86 Torsion 10 6 1 12 0.00000
87 Torsion 13 11 15 17 180.00000
88 Torsion 13 11 15 19 -0.00000
89 Torsion 14 12 16 18 180.00000
90 Torsion 14 12 16 20 -0.00000
XYZ format geometry
-------------------
20
geometry
C 0.23680554 1.41416660 0.00000000
C -0.23680554 -1.41416660 0.00000000
C 1.31675086 0.48901061 0.00000000
C -1.31675086 -0.48901061 0.00000000
C 1.08679847 -0.89447642 0.00000000
C -1.08679847 0.89447642 0.00000000
H 2.34780221 0.86863451 0.00000000
H -2.34780221 -0.86863451 0.00000000
H 1.93764188 -1.58693865 0.00000000
H -1.93764188 1.58693865 0.00000000
C -0.53450789 -2.88212824 0.00000000
C 0.53450789 2.88212824 0.00000000
H -1.60655769 -3.13289308 0.00000000
H 1.60655769 3.13289308 0.00000000
C 0.36419263 -3.88177971 0.00000000
C -0.36419263 3.88177971 0.00000000
H 1.44522900 -3.70144241 0.00000000
H -1.44522900 3.70144241 0.00000000
H 0.04815351 -4.93192286 0.00000000
H -0.04815351 4.93192286 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
3 C | 1 C | 2.68726 | 1.42204
4 C | 2 C | 2.68726 | 1.42204
5 C | 2 C | 2.68714 | 1.42197
5 C | 3 C | 2.65028 | 1.40247
6 C | 1 C | 2.68714 | 1.42197
6 C | 4 C | 2.65028 | 1.40247
7 H | 3 C | 2.07628 | 1.09872
8 H | 4 C | 2.07628 | 1.09872
9 H | 5 C | 2.07305 | 1.09701
10 H | 6 C | 2.07305 | 1.09701
11 C | 2 C | 2.83052 | 1.49784
12 C | 1 C | 2.83052 | 1.49784
13 H | 11 C | 2.08056 | 1.10099
14 H | 12 C | 2.08056 | 1.10099
15 C | 11 C | 2.54023 | 1.34423
16 C | 12 C | 2.54023 | 1.34423
17 H | 15 C | 2.07109 | 1.09597
18 H | 16 C | 2.07109 | 1.09597
19 H | 15 C | 2.07240 | 1.09667
20 H | 16 C | 2.07240 | 1.09667
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
3 C | 1 C | 6 C | 117.98
3 C | 1 C | 12 C | 119.12
6 C | 1 C | 12 C | 122.90
4 C | 2 C | 5 C | 117.98
4 C | 2 C | 11 C | 119.12
5 C | 2 C | 11 C | 122.90
1 C | 3 C | 5 C | 121.15
1 C | 3 C | 7 H | 119.20
5 C | 3 C | 7 H | 119.65
2 C | 4 C | 6 C | 121.15
2 C | 4 C | 8 H | 119.20
6 C | 4 C | 8 H | 119.65
2 C | 5 C | 3 C | 120.87
2 C | 5 C | 9 H | 119.42
3 C | 5 C | 9 H | 119.70
1 C | 6 C | 4 C | 120.87
1 C | 6 C | 10 H | 119.42
4 C | 6 C | 10 H | 119.70
2 C | 11 C | 13 H | 114.63
2 C | 11 C | 15 C | 126.58
13 H | 11 C | 15 C | 118.79
1 C | 12 C | 14 H | 114.63
1 C | 12 C | 16 C | 126.58
14 H | 12 C | 16 C | 118.79
11 C | 15 C | 17 H | 122.49
11 C | 15 C | 19 H | 121.29
17 H | 15 C | 19 H | 116.22
12 C | 16 C | 18 H | 122.49
12 C | 16 C | 20 H | 121.29
18 H | 16 C | 20 H | 116.22
------------------------------------------------------------------------------
number of included internuclear angles: 30
==============================================================================
library name resolved from: environment
library file name is: </usr/share/nwchem/libraries/>
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* sto-3g on all atoms
NWChem Property Module
----------------------
Divinylbenzene in STO-3G basis set
itol2e modified to match energy
convergence criterion.
NWChem DFT Module
-----------------
Divinylbenzene in STO-3G basis set
Basis "ao basis" -> "ao basis" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 7.16168370E+01 0.154329
1 S 1.30450960E+01 0.535328
1 S 3.53051220E+00 0.444635
2 S 2.94124940E+00 -0.099967
2 S 6.83483100E-01 0.399513
2 S 2.22289900E-01 0.700115
3 P 2.94124940E+00 0.155916
3 P 6.83483100E-01 0.607684
3 P 2.22289900E-01 0.391957
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.42525091E+00 0.154329
1 S 6.23913730E-01 0.535328
1 S 1.68855400E-01 0.444635
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C sto-3g 3 5 2s1p
H sto-3g 1 1 1s
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C sto-3g 3 5 2s1p
H sto-3g 1 1 1s
Symmetry analysis of basis
--------------------------
ag 25
au 5
bg 5
bu 25
====================================
Begin overlap 1-e integrals
====================================
1eov 7 C s 1 C s 0.00030276
1eov 8 C p 1 C s 0.00013634
1eov 9 C p 1 C s 0.00081417
1eov 17 C s 1 C s 0.00158642
1eov 18 C p 1 C s 0.00234748
1eov 19 C p 1 C s 0.00287577
1eov 26 C s 1 C s 0.00000058
1eov 27 C s 1 C s 0.03557692
1eov 28 C p 1 C s 0.05494002
1eov 29 C p 1 C s 0.02157125
1eov 32 H s 1 C s 0.00007985
1eov 34 H s 1 C s 0.00508021
1eov 40 C s 1 C s 0.00000014
1eov 41 C s 1 C s 0.02955008
1eov 42 C p 1 C s -0.00979645
1eov 43 C p 1 C s -0.04830601
1eov 46 H s 1 C s 0.00486942
1eov 53 C s 1 C s 0.00115883
1eov 54 C p 1 C s 0.00066296
1eov 55 C p 1 C s -0.00272201
1eov 58 H s 1 C s 0.00074066
1eov 60 H s 1 C s 0.00005752
1eov 6 C s 2 C s 0.00030276
1eov 7 C s 2 C s 0.02186954
1eov 8 C p 2 C s 0.00590170
1eov 9 C p 2 C s 0.03524407
1eov 16 C s 2 C s 0.00158642
1eov 17 C s 2 C s 0.05618847
1eov 18 C p 2 C s 0.05279983
1eov 19 C p 2 C s 0.06468219
1eov 26 C s 2 C s 0.03557692
1eov 27 C s 2 C s 0.35374328
1eov 28 C p 2 C s 0.35361990
1eov 29 C p 2 C s 0.13884273
1eov 32 H s 2 C s 0.00590154
1eov 34 H s 2 C s 0.09284483
1eov 40 C s 2 C s 0.02955008
1eov 41 C s 2 C s 0.31760627
1eov 42 C p 2 C s -0.06995906
1eov 43 C p 2 C s -0.34496609
1eov 46 H s 2 C s 0.09006704
1eov 52 C s 2 C s 0.00115883
1eov 53 C s 2 C s 0.04688356
1eov 54 C p 2 C s 0.01682232
1eov 55 C p 2 C s -0.06907006
1eov 58 H s 2 C s 0.02467969
1eov 60 H s 2 C s 0.00480795
1eov 6 C s 3 C p -0.00013634
1eov 6 C s 4 C p -0.00081417
1eov 7 C s 3 C p -0.00590170
1eov 7 C s 4 C p -0.03524407
1eov 8 C p 3 C p 0.00660737
1eov 9 C p 3 C p -0.01021452
1eov 8 C p 4 C p -0.01021452
1eov 9 C p 4 C p -0.05268175
1eov 10 C p 5 C p 0.00831781
1eov 16 C s 3 C p -0.00234748
1eov 16 C s 4 C p -0.00287577
1eov 17 C s 3 C p -0.05279983
1eov 17 C s 4 C p -0.06468219
1eov 18 C p 3 C p -0.03131094
1eov 19 C p 3 C p -0.06690995
1eov 18 C p 4 C p -0.06690995
1eov 19 C p 4 C p -0.05866033
1eov 20 C p 5 C p 0.02330740
1eov 26 C s 3 C p -0.05494002
1eov 26 C s 4 C p -0.02157125
1eov 27 C s 3 C p -0.35361990
1eov 27 C s 4 C p -0.13884273
1eov 28 C p 3 C p -0.25587393
1eov 29 C p 3 C p -0.18082655
1eov 28 C p 4 C p -0.18082655
1eov 29 C p 4 C p 0.13367656
1eov 30 C p 5 C p 0.20467497
1eov 32 H s 3 C p -0.00737838
1eov 32 H s 4 C p -0.00651680
1eov 34 H s 3 C p -0.12012197
1eov 34 H s 4 C p 0.00954436
1eov 40 C s 3 C p 0.00979645
1eov 40 C s 4 C p 0.04830601
1eov 41 C s 3 C p 0.06995906
1eov 41 C s 4 C p 0.34496609
1eov 42 C p 3 C p 0.15824148
1eov 43 C p 3 C p -0.09696631
1eov 42 C p 4 C p -0.09696631
1eov 43 C p 4 C p -0.30023182
1eov 44 C p 5 C p 0.17790623
1eov 46 H s 3 C p 0.07313632
1eov 46 H s 4 C p 0.09176940
1eov 52 C s 3 C p -0.00066296
1eov 52 C s 4 C p 0.00272201
1eov 53 C s 3 C p -0.01682232
1eov 53 C s 4 C p 0.06907006
1eov 54 C p 3 C p 0.01247550
1eov 55 C p 3 C p 0.02712642
1eov 54 C p 4 C p 0.02712642
1eov 55 C p 4 C p -0.09229496
1eov 56 C p 5 C p 0.01908226
1eov 58 H s 3 C p -0.02185510
1eov 58 H s 4 C p 0.02971915
1eov 60 H s 3 C p -0.00065662
1eov 60 H s 4 C p 0.00810581
1eov 6 C s 6 C s 1.00000000
1eov 7 C s 6 C s 0.24836239
1eov 16 C s 6 C s 0.00000058
1eov 17 C s 6 C s 0.03557117
1eov 18 C p 6 C s 0.04481702
1eov 19 C p 6 C s -0.03839337
1eov 27 C s 6 C s 0.00156648
1eov 28 C p 6 C s 0.00126819
1eov 29 C p 6 C s -0.00344449
1eov 32 H s 6 C s 0.00509264
1eov 34 H s 6 C s 0.00007948
1eov 41 C s 6 C s 0.00000008
1eov 42 C p 6 C s -0.00000006
1eov 43 C p 6 C s -0.00000035
1eov 46 H s 6 C s 0.00000007
1eov 7 C s 7 C s 1.00000000
1eov 16 C s 7 C s 0.03557117
1eov 17 C s 7 C s 0.35371041
1eov 18 C p 7 C s 0.28849089
1eov 19 C p 7 C s -0.24714128
1eov 26 C s 7 C s 0.00156648
1eov 27 C s 7 C s 0.05577904
1eov 28 C p 7 C s 0.02866212
1eov 29 C p 7 C s -0.07784841
1eov 32 H s 7 C s 0.09300775
1eov 34 H s 7 C s 0.00588416
1eov 40 C s 7 C s 0.00000008
1eov 41 C s 7 C s 0.00025963
1eov 42 C p 7 C s -0.00010165
1eov 43 C p 7 C s -0.00056623
1eov 46 H s 7 C s 0.00008155
1eov 53 C s 7 C s 0.00000715
1eov 54 C p 7 C s 0.00000046
1eov 55 C p 7 C s -0.00001894
1eov 58 H s 7 C s 0.00002394
1eov 60 H s 7 C s 0.00000031
1eov 8 C p 8 C p 1.00000000
1eov 9 C p 9 C p 1.00000000
1eov 10 C p 10 C p 1.00000000
1eov 16 C s 8 C p -0.04481702
1eov 16 C s 9 C p 0.03839337
1eov 17 C s 8 C p -0.28849089
1eov 17 C s 9 C p 0.24714128
1eov 18 C p 8 C p -0.10189816
1eov 19 C p 8 C p 0.26261039
1eov 18 C p 9 C p 0.26261039
1eov 19 C p 9 C p -0.02032026
1eov 20 C p 10 C p 0.20464999
1eov 26 C s 8 C p -0.00126819
1eov 26 C s 9 C p 0.00344449
1eov 27 C s 8 C p -0.02866212
1eov 27 C s 9 C p 0.07784841
1eov 28 C p 8 C p 0.00691013
1eov 29 C p 8 C p 0.04402519
1eov 28 C p 9 C p 0.04402519
1eov 29 C p 9 C p -0.09645639
1eov 30 C p 10 C p 0.02311926
1eov 32 H s 8 C p -0.11684634
1eov 32 H s 9 C p 0.03019589
1eov 34 H s 8 C p -0.00484048
1eov 34 H s 9 C p 0.00854096
1eov 40 C s 8 C p 0.00000006
1eov 40 C s 9 C p 0.00000035
1eov 41 C s 8 C p 0.00010165
1eov 41 C s 9 C p 0.00056623
1eov 42 C p 8 C p 0.00004318
1eov 43 C p 8 C p -0.00022448
1eov 42 C p 9 C p -0.00022448
1eov 43 C p 9 C p -0.00116687
1eov 44 C p 10 C p 0.00008348
1eov 46 H s 8 C p 0.00006594
1eov 46 H s 9 C p 0.00016267
1eov 53 C s 8 C p -0.00000046
1eov 53 C s 9 C p 0.00001894
1eov 54 C p 8 C p 0.00000222
1eov 55 C p 8 C p 0.00000121
1eov 54 C p 9 C p 0.00000121
1eov 55 C p 9 C p -0.00004804
1eov 56 C p 10 C p 0.00000225
1eov 58 H s 8 C p -0.00001260
1eov 58 H s 9 C p 0.00005332
1eov 60 H s 8 C p 0.00000003
1eov 60 H s 9 C p 0.00000084
1eov 17 C s 11 C s 0.00038919
1eov 18 C p 11 C s 0.00097464
1eov 19 C p 11 C s 0.00036196
1eov 27 C s 11 C s 0.00170373
1eov 28 C p 11 C s 0.00390110
1eov 29 C p 11 C s -0.00065809
1eov 32 H s 11 C s 0.00001119
1eov 34 H s 11 C s 0.00008438
1eov 41 C s 11 C s 0.00126083
1eov 42 C p 11 C s 0.00093897
1eov 43 C p 11 C s -0.00287258
1eov 46 H s 11 C s 0.00131509
1eov 53 C s 11 C s 0.00000298
1eov 54 C p 11 C s 0.00000476
1eov 55 C p 11 C s -0.00000960
1eov 58 H s 11 C s 0.00000237
1eov 60 H s 11 C s 0.00000028
1eov 16 C s 12 C s 0.00038919
1eov 17 C s 12 C s 0.02519187
1eov 18 C p 12 C s 0.03809642
1eov 19 C p 12 C s 0.01414813
1eov 26 C s 12 C s 0.00170373
1eov 27 C s 12 C s 0.05855627
1eov 28 C p 12 C s 0.08539477
1eov 29 C p 12 C s -0.01440564
1eov 32 H s 12 C s 0.00175463
1eov 34 H s 12 C s 0.00610906
1eov 40 C s 12 C s 0.00126083
1eov 41 C s 12 C s 0.04921444
1eov 42 C p 12 C s 0.02306259
1eov 43 C p 12 C s -0.07055543
1eov 46 H s 12 C s 0.03623781
1eov 52 C s 12 C s 0.00000298
1eov 53 C s 12 C s 0.00173815
1eov 54 C p 12 C s 0.00152273
1eov 55 C p 12 C s -0.00307343
1eov 58 H s 12 C s 0.00068401
1eov 60 H s 12 C s 0.00019170
1eov 16 C s 13 C p -0.00097464
1eov 16 C s 14 C p -0.00036196
1eov 17 C s 13 C p -0.03809642
1eov 17 C s 14 C p -0.01414813
1eov 18 C p 13 C p -0.05237600
1eov 19 C p 13 C p -0.02304990
1eov 18 C p 14 C p -0.02304990
1eov 19 C p 14 C p 0.00112989
1eov 20 C p 15 C p 0.00969008
1eov 26 C s 13 C p -0.00390110
1eov 26 C s 14 C p 0.00065809
1eov 27 C s 13 C p -0.08539477
1eov 27 C s 14 C p 0.01440564
1eov 28 C p 13 C p -0.11288491
1eov 29 C p 13 C p 0.02315912
1eov 28 C p 14 C p 0.02315912
1eov 29 C p 14 C p 0.02049256
1eov 30 C p 15 C p 0.02439938
1eov 32 H s 13 C p -0.00297023
1eov 32 H s 14 C p -0.00110041
1eov 34 H s 13 C p -0.00963282
1eov 34 H s 14 C p 0.00324981
1eov 40 C s 13 C p -0.00093897
1eov 40 C s 14 C p 0.00287258
1eov 41 C s 13 C p -0.02306259
1eov 41 C s 14 C p 0.07055543
1eov 42 C p 13 C p 0.00828382
1eov 43 C p 13 C p 0.03624265
1eov 42 C p 14 C p 0.03624265
1eov 43 C p 14 C p -0.09074670
1eov 44 C p 15 C p 0.02013053
1eov 46 H s 13 C p 0.00569515
1eov 46 H s 14 C p 0.05195639
1eov 52 C s 13 C p -0.00000476
1eov 52 C s 14 C p 0.00000960
1eov 53 C s 13 C p -0.00152273
1eov 53 C s 14 C p 0.00307343
1eov 54 C p 13 C p -0.00079266
1eov 55 C p 13 C p 0.00277198
1eov 54 C p 14 C p 0.00277198
1eov 55 C p 14 C p -0.00501418
1eov 56 C p 15 C p 0.00058071
1eov 58 H s 13 C p -0.00085251
1eov 58 H s 14 C p 0.00099155
1eov 60 H s 13 C p -0.00011575
1eov 60 H s 14 C p 0.00037677
1eov 16 C s 16 C s 1.00000000
1eov 17 C s 16 C s 0.24836239
1eov 26 C s 16 C s 0.00000082
1eov 27 C s 16 C s 0.03728874
1eov 28 C p 16 C s -0.01013759
1eov 29 C p 16 C s -0.06099186
1eov 32 H s 16 C s 0.06102076
1eov 34 H s 16 C s 0.00527184
1eov 41 C s 16 C s 0.00000212
1eov 42 C p 16 C s -0.00000372
1eov 43 C p 16 C s -0.00000677
1eov 46 H s 16 C s 0.00000027
1eov 53 C s 16 C s 0.00000004
1eov 54 C p 16 C s -0.00000004
1eov 55 C p 16 C s -0.00000017
1eov 58 H s 16 C s 0.00000294
1eov 17 C s 17 C s 1.00000000
1eov 26 C s 17 C s 0.03728874
1eov 27 C s 17 C s 0.36341085
1eov 28 C p 17 C s -0.06345323
1eov 29 C p 17 C s -0.38176044
1eov 32 H s 17 C s 0.48574945
1eov 34 H s 17 C s 0.09534612
1eov 40 C s 17 C s 0.00000212
1eov 41 C s 17 C s 0.00144485
1eov 42 C p 17 C s -0.00138894
1eov 43 C p 17 C s -0.00252926
1eov 46 H s 17 C s 0.00018766
1eov 52 C s 17 C s 0.00000004
1eov 53 C s 17 C s 0.00017692
1eov 54 C p 17 C s -0.00008529
1eov 55 C p 17 C s -0.00039134
1eov 58 H s 17 C s 0.00077915
1eov 60 H s 17 C s 0.00000753
1eov 18 C p 18 C p 1.00000000
1eov 19 C p 19 C p 1.00000000
1eov 20 C p 20 C p 1.00000000
1eov 26 C s 18 C p 0.01013759
1eov 26 C s 19 C p 0.06099186
1eov 27 C s 18 C p 0.06345323
1eov 27 C s 19 C p 0.38176044
1eov 28 C p 18 C p 0.19755997
1eov 29 C p 18 C p -0.08732635
1eov 28 C p 19 C p -0.08732635
1eov 29 C p 19 C p -0.31331614
1eov 30 C p 20 C p 0.21207467
1eov 32 H s 18 C p -0.43567252
1eov 32 H s 19 C p -0.16041073
1eov 34 H s 18 C p -0.03533851
1eov 34 H s 19 C p 0.11815431
1eov 40 C s 18 C p 0.00000372
1eov 40 C s 19 C p 0.00000677
1eov 41 C s 18 C p 0.00138894
1eov 41 C s 19 C p 0.00252926
1eov 42 C p 18 C p -0.00089148
1eov 43 C p 18 C p -0.00249775
1eov 42 C p 19 C p -0.00249775
1eov 43 C p 19 C p -0.00406824
1eov 44 C p 20 C p 0.00048016
1eov 46 H s 18 C p 0.00024262
1eov 46 H s 19 C p 0.00030060
1eov 52 C s 18 C p 0.00000004
1eov 52 C s 19 C p 0.00000017
1eov 53 C s 18 C p 0.00008529
1eov 53 C s 19 C p 0.00039134
1eov 54 C p 18 C p 0.00001509
1eov 55 C p 18 C p -0.00019062
1eov 54 C p 19 C p -0.00019062
1eov 55 C p 19 C p -0.00081804
1eov 56 C p 20 C p 0.00005663
1eov 58 H s 18 C p -0.00004529
1eov 58 H s 19 C p 0.00147734
1eov 60 H s 18 C p 0.00000414
1eov 60 H s 19 C p 0.00001769
1eov 27 C s 21 C s 0.00037959
1eov 28 C p 21 C s 0.00078457
1eov 29 C p 21 C s -0.00064573
1eov 32 H s 21 C s 0.00008435
1eov 34 H s 21 C s 0.00001099
1eov 41 C s 21 C s 0.00000250
1eov 42 C p 21 C s 0.00000131
1eov 43 C p 21 C s -0.00000898
1eov 46 H s 21 C s 0.00000552
1eov 26 C s 22 C s 0.00037959
1eov 27 C s 22 C s 0.02483931
1eov 28 C p 22 C s 0.03097885
1eov 29 C p 22 C s -0.02549677
1eov 32 H s 22 C s 0.00610765
1eov 34 H s 22 C s 0.00173453
1eov 40 C s 22 C s 0.00000250
1eov 41 C s 22 C s 0.00158230
1eov 42 C p 22 C s 0.00045458
1eov 43 C p 22 C s -0.00310848
1eov 46 H s 22 C s 0.00114126
1eov 53 C s 22 C s 0.00002499
1eov 54 C p 22 C s 0.00001818
1eov 55 C p 22 C s -0.00005985
1eov 58 H s 22 C s 0.00002475
1eov 60 H s 22 C s 0.00000176
1eov 26 C s 23 C p -0.00078457
1eov 26 C s 24 C p 0.00064573
1eov 27 C s 23 C p -0.03097885
1eov 27 C s 24 C p 0.02549677
1eov 28 C p 23 C p -0.03206671
1eov 29 C p 23 C p 0.03424679
1eov 28 C p 24 C p 0.03424679
1eov 29 C p 24 C p -0.01864290
1eov 30 C p 25 C p 0.00954351
1eov 32 H s 23 C p -0.01016378
1eov 32 H s 24 C p 0.00007647
1eov 34 H s 23 C p -0.00242249
1eov 34 H s 24 C p 0.00198754
1eov 40 C s 23 C p -0.00000131
1eov 40 C s 24 C p 0.00000898
1eov 41 C s 23 C p -0.00045458
1eov 41 C s 24 C p 0.00310848
1eov 42 C p 23 C p 0.00039288
1eov 43 C p 23 C p 0.00091838
1eov 42 C p 24 C p 0.00091838
1eov 43 C p 24 C p -0.00575278
1eov 44 C p 25 C p 0.00052719
1eov 46 H s 23 C p 0.00027079
1eov 46 H s 24 C p 0.00209825
1eov 53 C s 23 C p -0.00001818
1eov 53 C s 24 C p 0.00005985
1eov 54 C p 23 C p -0.00000539
1eov 55 C p 23 C p 0.00004373
1eov 54 C p 24 C p 0.00004373
1eov 55 C p 24 C p -0.00013604
1eov 56 C p 25 C p 0.00000789
1eov 58 H s 23 C p -0.00002728
1eov 58 H s 24 C p 0.00004952
1eov 60 H s 23 C p -0.00000086
1eov 60 H s 24 C p 0.00000442
1eov 26 C s 26 C s 1.00000000
1eov 27 C s 26 C s 0.24836239
1eov 32 H s 26 C s 0.00526064
1eov 34 H s 26 C s 0.06126406
1eov 41 C s 26 C s 0.00105093
1eov 42 C p 26 C s -0.00162169
1eov 43 C p 26 C s -0.00198813
1eov 46 H s 26 C s 0.00006428
1eov 53 C s 26 C s 0.00012010
1eov 54 C p 26 C s -0.00008248
1eov 55 C p 26 C s -0.00034098
1eov 58 H s 26 C s 0.00076401
1eov 60 H s 26 C s 0.00000329
1eov 27 C s 27 C s 1.00000000
1eov 32 H s 27 C s 0.09520044
1eov 34 H s 27 C s 0.48672623
1eov 40 C s 27 C s 0.00105093
1eov 41 C s 27 C s 0.04432484
1eov 42 C p 27 C s -0.04273885
1eov 43 C p 27 C s -0.05239599
1eov 46 H s 27 C s 0.00515280
1eov 52 C s 27 C s 0.00012010
1eov 53 C s 27 C s 0.01304826
1eov 54 C p 27 C s -0.00523759
1eov 55 C p 27 C s -0.02165256
1eov 58 H s 27 C s 0.02519238
1eov 60 H s 27 C s 0.00083477
1eov 28 C p 28 C p 1.00000000
1eov 29 C p 29 C p 1.00000000
1eov 30 C p 30 C p 1.00000000
1eov 32 H s 28 C p -0.07164787
1eov 32 H s 29 C p -0.10017665
1eov 34 H s 28 C p -0.36054241
1eov 34 H s 29 C p 0.29342885
1eov 40 C s 28 C p 0.00162169
1eov 40 C s 29 C p 0.00198813
1eov 41 C s 28 C p 0.04273885
1eov 41 C s 29 C p 0.05239599
1eov 42 C p 28 C p -0.02709252
1eov 43 C p 28 C p -0.05520745
1eov 42 C p 29 C p -0.05520745
1eov 43 C p 29 C p -0.04974235
1eov 44 C p 30 C p 0.01793961
1eov 46 H s 28 C p 0.00667173
1eov 46 H s 29 C p 0.00554480
1eov 52 C s 28 C p 0.00008248
1eov 52 C s 29 C p 0.00034098
1eov 53 C s 28 C p 0.00523759
1eov 53 C s 29 C p 0.02165256
1eov 54 C p 28 C p 0.00254866
1eov 55 C p 28 C p -0.00923685
1eov 54 C p 29 C p -0.00923685
1eov 55 C p 29 C p -0.03340281
1eov 56 C p 30 C p 0.00478298
1eov 58 H s 28 C p -0.00476106
1eov 58 H s 29 C p 0.03728513
1eov 60 H s 28 C p 0.00039290
1eov 60 H s 29 C p 0.00152729
1eov 32 H s 31 H s 0.00010566
1eov 34 H s 31 H s 0.00071247
1eov 40 C s 31 H s 0.00112513
1eov 41 C s 31 H s 0.03261996
1eov 42 C p 31 H s 0.03180630
1eov 43 C p 31 H s -0.03531792
1eov 46 H s 31 H s 0.06152635
1eov 52 C s 31 H s 0.00000570
1eov 53 C s 31 H s 0.00116395
1eov 54 C p 31 H s 0.00144175
1eov 55 C p 31 H s -0.00160185
1eov 58 H s 31 H s 0.00023842
1eov 60 H s 31 H s 0.00025053
1eov 32 H s 32 H s 1.00000000
1eov 34 H s 32 H s 0.05049356
1eov 40 C s 32 H s 0.00000018
1eov 41 C s 32 H s 0.00014665
1eov 42 C p 32 H s -0.00018643
1eov 43 C p 32 H s -0.00024260
1eov 46 H s 32 H s 0.00001429
1eov 52 C s 32 H s 0.00000002
1eov 53 C s 32 H s 0.00003531
1eov 54 C p 32 H s -0.00003055
1eov 55 C p 32 H s -0.00007317
1eov 58 H s 32 H s 0.00029688
1eov 60 H s 32 H s 0.00000158
1eov 34 H s 33 H s 0.00010487
1eov 40 C s 33 H s 0.00000023
1eov 41 C s 33 H s 0.00017046
1eov 42 C p 33 H s 0.00010566
1eov 43 C p 33 H s -0.00033655
1eov 46 H s 33 H s 0.00024029
1eov 53 C s 33 H s 0.00000177
1eov 54 C p 33 H s 0.00000176
1eov 55 C p 33 H s -0.00000419
1eov 58 H s 33 H s 0.00000137
1eov 60 H s 33 H s 0.00000016
1eov 34 H s 34 H s 1.00000000
1eov 40 C s 34 H s 0.00086755
1eov 41 C s 34 H s 0.02741238
1eov 42 C p 34 H s -0.03595560
1eov 43 C p 34 H s -0.01883758
1eov 46 H s 34 H s 0.00247869
1eov 52 C s 34 H s 0.00089160
1eov 53 C s 34 H s 0.02791634
1eov 54 C p 34 H s -0.02333733
1eov 55 C p 34 H s -0.03403698
1eov 58 H s 34 H s 0.08943587
1eov 60 H s 34 H s 0.00263748
1eov 41 C s 36 C s 0.00000058
1eov 42 C p 36 C s -0.00000031
1eov 43 C p 36 C s -0.00000168
1eov 46 H s 36 C s 0.00000026
1eov 55 C p 36 C s -0.00000002
1eov 58 H s 36 C s 0.00000008
1eov 41 C s 37 C p 0.00000031
1eov 41 C s 38 C p 0.00000168
1eov 42 C p 37 C p 0.00000002
1eov 43 C p 37 C p -0.00000090
1eov 42 C p 38 C p -0.00000090
1eov 43 C p 38 C p -0.00000465
1eov 44 C p 39 C p 0.00000018
1eov 46 H s 37 C p 0.00000024
1eov 46 H s 38 C p 0.00000068
1eov 53 C s 38 C p 0.00000002
1eov 55 C p 38 C p -0.00000007
1eov 58 H s 37 C p -0.00000003
1eov 58 H s 38 C p 0.00000023
1eov 40 C s 40 C s 1.00000000
1eov 41 C s 40 C s 0.24836239
1eov 46 H s 40 C s 0.06069832
1eov 52 C s 40 C s 0.00000224
1eov 53 C s 40 C s 0.04283572
1eov 54 C p 40 C s 0.04749158
1eov 55 C p 40 C s -0.05282630
1eov 58 H s 40 C s 0.00560597
1eov 60 H s 40 C s 0.00577180
1eov 41 C s 41 C s 1.00000000
1eov 46 H s 41 C s 0.48445018
1eov 52 C s 41 C s 0.04283572
1eov 53 C s 41 C s 0.39315379
1eov 54 C p 41 C s 0.27265559
1eov 55 C p 41 C s -0.30328297
1eov 58 H s 41 C s 0.09965606
1eov 60 H s 41 C s 0.10177202
1eov 42 C p 42 C p 1.00000000
1eov 43 C p 43 C p 1.00000000
1eov 44 C p 44 C p 1.00000000
1eov 46 H s 42 C p 0.45129445
1eov 46 H s 43 C p 0.10556299
1eov 52 C s 42 C p -0.04749158
1eov 52 C s 43 C p 0.05282630
1eov 53 C s 42 C p -0.27265559
1eov 53 C s 43 C p 0.30328297
1eov 54 C p 42 C p -0.01649701
1eov 55 C p 42 C p 0.28028940
1eov 54 C p 43 C p 0.28028940
1eov 55 C p 43 C p -0.07628724
1eov 56 C p 44 C p 0.23548705
1eov 58 H s 42 C p -0.11842404
1eov 58 H s 43 C p 0.04900979
1eov 60 H s 42 C p -0.03568903
1eov 60 H s 43 C p 0.12555351
1eov 46 H s 45 H s 0.00000006
1eov 55 C p 45 H s -0.00000003
1eov 58 H s 45 H s 0.00000015
1eov 46 H s 46 H s 1.00000000
1eov 52 C s 46 H s 0.00610975
1eov 53 C s 46 H s 0.10603987
1eov 54 C p 46 H s 0.12644547
1eov 55 C p 46 H s -0.04804938
1eov 58 H s 46 H s 0.01461637
1eov 60 H s 46 H s 0.05493265
1eov 52 C s 52 C s 1.00000000
1eov 53 C s 52 C s 0.24836239
1eov 58 H s 52 C s 0.06141276
1eov 60 H s 52 C s 0.06131344
1eov 53 C s 53 C s 1.00000000
1eov 58 H s 53 C s 0.48732173
1eov 60 H s 53 C s 0.48692411
1eov 54 C p 54 C p 1.00000000
1eov 55 C p 55 C p 1.00000000
1eov 56 C p 56 C p 1.00000000
1eov 58 H s 54 C p -0.45887461
1eov 58 H s 55 C p -0.07654896
1eov 60 H s 54 C p 0.13399724
1eov 60 H s 55 C p 0.44524958
1eov 58 H s 58 H s 1.00000000
1eov 60 H s 58 H s 0.14896581
1eov 60 H s 60 H s 1.00000000
====================================
End overlap 1-e integrals
====================================
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 60
number of shells: 40
Convergence on energy requested: 1.00D-07
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: xfine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 100 13.0 1454
H 0.35 100 13.0 1202
Grid pruning is: on
Number of quadrature shells: 1000
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 30 iters 30 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-11
AO Gaussian exp screening on grid/accAOfunc: 16
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: -376.44825176
Non-variational initial energy
------------------------------
Total energy = -379.429467
1-e energy = -1401.451096
2-e energy = 576.084617
HOMO = -0.037645
LUMO = 0.163723
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 ag 2 au 3 bg 4 bu
Orbital symmetries:
1 ag 2 bu 3 ag 4 bu 5 bu
6 ag 7 bu 8 ag 9 bu 10 ag
11 ag 12 bu 13 ag 14 bu 15 bu
16 ag 17 ag 18 bu 19 ag 20 ag
21 bu 22 bu 23 ag 24 bu 25 bu
26 ag 27 bu 28 au 29 bu 30 ag
31 ag 32 bg 33 au 34 bg 35 bg
36 au 37 au 38 bg 39 au 40 bg
41 ag 42 bu 43 bu 44 ag 45 bu
Time after variat. SCF: 0.8
Time prior to 1st pass: 0.8
Integral file = ./dvb.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 19 Max. records in file = ********
No. of bits per label = 8 No. of bits per value = 64
#quartets = 1.167D+05 #integrals = 3.473D+05 #direct = 0.0% #cached =100.0%
Grid_pts file = ./dvb.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 522 Max. recs in file = *********
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 5.44 5443610
Stack Space remaining (MW): 13.11 13106284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.2544334264 -8.28D+02 1.42D-02 3.78D-01 10.4
d= 0,ls=0.0,diis 2 -382.3017299251 -4.73D-02 6.99D-03 3.82D-02 14.4
d= 0,ls=0.0,diis 3 -382.2954336496 6.30D-03 4.21D-03 7.95D-02 20.0
d= 0,ls=0.0,diis 4 -382.3080990402 -1.27D-02 5.17D-04 8.80D-04 25.6
d= 0,ls=0.0,diis 5 -382.3082353907 -1.36D-04 1.18D-04 4.46D-05 31.2
Resetting Diis
d= 0,ls=0.0,diis 6 -382.3082415300 -6.14D-06 3.19D-05 3.09D-06 36.8
d= 0,ls=0.0,diis 7 -382.3082420068 -4.77D-07 1.42D-05 1.61D-07 42.4
d= 0,ls=0.0,diis 8 -382.3082420043 2.55D-09 7.54D-06 1.77D-07 47.9
Total DFT energy = -382.308242004251
One electron energy = -1400.645115169374
Coulomb energy = 630.242754939282
Exchange-Corr. energy = -57.842893941605
Nuclear repulsion energy = 445.937012167446
Numeric. integr. density = 70.000000232072
Total iterative time = 47.2s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
ag 15.0 15.0
au 2.0 2.0
bg 3.0 3.0
bu 15.0 15.0
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.002024D+01 Symmetry=bu
MO Center= 4.7D-11, 2.8D-10, 4.2D-27, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.699304 1 C s 6 -0.699304 2 C s
Vector 2 Occ=2.000000D+00 E=-1.002019D+01 Symmetry=ag
MO Center= -4.7D-11, -2.8D-10, 1.1D-34, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.699301 1 C s 6 0.699301 2 C s
Vector 3 Occ=2.000000D+00 E=-1.000793D+01 Symmetry=bu
MO Center= -1.9D-09, -1.0D-08, 1.1D-24, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.699780 11 C s 40 -0.699780 12 C s
Vector 4 Occ=2.000000D+00 E=-1.000793D+01 Symmetry=ag
MO Center= 1.9D-09, 1.0D-08, -5.1D-34, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.699695 11 C s 40 0.699695 12 C s
Vector 5 Occ=2.000000D+00 E=-1.000689D+01 Symmetry=ag
MO Center= 2.3D-15, -3.7D-16, 7.8D-35, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.546412 5 C s 26 0.546412 6 C s
11 -0.437513 3 C s 16 -0.437513 4 C s
Vector 6 Occ=2.000000D+00 E=-1.000688D+01 Symmetry=bu
MO Center= 4.7D-13, 3.8D-12, 9.8D-24, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.555878 5 C s 26 -0.555878 6 C s
11 -0.424322 3 C s 16 0.424322 4 C s
Vector 7 Occ=2.000000D+00 E=-1.000624D+01 Symmetry=bu
MO Center= -4.7D-11, 1.3D-12, 5.5D-26, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.556849 3 C s 16 -0.556849 4 C s
21 0.425633 5 C s 26 -0.425633 6 C s
Vector 8 Occ=2.000000D+00 E=-1.000609D+01 Symmetry=ag
MO Center= 4.6D-11, -5.1D-12, 8.5D-19, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.546521 3 C s 16 0.546521 4 C s
21 0.437747 5 C s 26 0.437747 6 C s
Vector 9 Occ=2.000000D+00 E=-9.992163D+00 Symmetry=bu
MO Center= -8.4D-17, 3.8D-16, 1.8D-34, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.700479 15 C s 52 -0.700479 16 C s
Vector 10 Occ=2.000000D+00 E=-9.992163D+00 Symmetry=ag
MO Center= 7.8D-17, -7.8D-16, -8.6D-34, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.700478 15 C s 52 0.700478 16 C s
Vector 11 Occ=2.000000D+00 E=-8.094667D-01 Symmetry=ag
MO Center= 1.8D-15, -6.7D-15, -5.8D-18, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.274702 1 C s 7 0.274702 2 C s
12 0.247017 3 C s 17 0.247017 4 C s
22 0.246689 5 C s 27 0.246689 6 C s
Vector 12 Occ=2.000000D+00 E=-7.539346D-01 Symmetry=bu
MO Center= 1.1D-15, 1.5D-14, -1.4D-21, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.297169 11 C s 41 0.297169 12 C s
2 0.273786 1 C s 7 -0.273786 2 C s
48 -0.209313 15 C s 53 0.209313 16 C s
Vector 13 Occ=2.000000D+00 E=-7.178616D-01 Symmetry=ag
MO Center= -9.1D-16, -7.6D-15, 2.2D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.314817 11 C s 41 0.314817 12 C s
48 0.309767 15 C s 53 0.309767 16 C s
Vector 14 Occ=2.000000D+00 E=-6.999224D-01 Symmetry=bu
MO Center= -3.7D-15, -1.6D-16, 1.4D-20, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.357134 3 C s 17 -0.357134 4 C s
22 0.323905 5 C s 27 -0.323905 6 C s
Vector 15 Occ=2.000000D+00 E=-6.673150D-01 Symmetry=bu
MO Center= -1.7D-18, -2.1D-15, -1.2D-19, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.299508 15 C s 53 -0.299508 16 C s
2 0.274066 1 C s 7 -0.274066 2 C s
22 -0.202279 5 C s 27 0.202279 6 C s
Vector 16 Occ=2.000000D+00 E=-5.885094D-01 Symmetry=ag
MO Center= -8.4D-16, -1.7D-15, -1.2D-16, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.241406 15 C s 53 0.241406 16 C s
22 0.233815 5 C s 27 0.233815 6 C s
2 -0.206378 1 C s 7 -0.206378 2 C s
14 -0.160007 3 C py 19 0.160007 4 C py
36 -0.159613 11 C s 41 -0.159613 12 C s
Vector 17 Occ=2.000000D+00 E=-5.591516D-01 Symmetry=ag
MO Center= -5.4D-17, 4.5D-16, 2.2D-32, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.326033 3 C s 17 0.326033 4 C s
3 0.184864 1 C px 8 -0.184864 2 C px
22 -0.170744 5 C s 24 0.170444 5 C py
27 -0.170744 6 C s 29 -0.170444 6 C py
31 0.169234 7 H s 32 0.169234 8 H s
Vector 18 Occ=2.000000D+00 E=-5.314208D-01 Symmetry=bu
MO Center= -7.0D-16, -4.3D-15, -1.3D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.302767 11 C s 41 -0.302767 12 C s
48 -0.249165 15 C s 53 0.249165 16 C s
45 0.170519 13 H s 46 -0.170519 14 H s
57 -0.160626 17 H s 58 0.160626 18 H s
12 0.154466 3 C s 17 -0.154466 4 C s
Vector 19 Occ=2.000000D+00 E=-5.099375D-01 Symmetry=ag
MO Center= 4.2D-16, 4.9D-15, 2.0D-32, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.201895 5 C px 28 -0.201895 6 C px
13 0.184492 3 C px 18 -0.184492 4 C px
36 0.180759 11 C s 41 0.180759 12 C s
33 0.169279 9 H s 34 0.169279 10 H s
22 0.166024 5 C s 27 0.166024 6 C s
Vector 20 Occ=2.000000D+00 E=-4.575996D-01 Symmetry=ag
MO Center= -2.4D-16, 1.0D-15, 1.1D-32, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.212730 15 C px 54 -0.212730 16 C px
38 0.184649 11 C py 43 -0.184649 12 C py
57 0.179111 17 H s 58 0.179111 18 H s
45 -0.153094 13 H s 46 -0.153094 14 H s
Vector 21 Occ=2.000000D+00 E=-4.391971D-01 Symmetry=bu
MO Center= 1.5D-15, 2.4D-15, -1.9D-17, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.219233 11 C px 42 0.219233 12 C px
50 0.210291 15 C py 55 0.210291 16 C py
14 0.184960 3 C py 19 0.184960 4 C py
59 -0.178127 19 H s 60 0.178127 20 H s
45 -0.155495 13 H s 46 0.155495 14 H s
Vector 22 Occ=2.000000D+00 E=-4.110182D-01 Symmetry=bu
MO Center= 3.4D-16, 2.3D-15, -1.4D-17, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.235310 1 C s 7 -0.235310 2 C s
33 0.230467 9 H s 34 -0.230467 10 H s
31 -0.226658 7 H s 32 0.226658 8 H s
13 -0.222261 3 C px 18 -0.222261 4 C px
24 -0.177972 5 C py 29 -0.177972 6 C py
Vector 23 Occ=2.000000D+00 E=-3.976933D-01 Symmetry=bu
MO Center= 1.2D-15, 3.2D-15, -2.2D-17, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.251236 5 C px 28 0.251236 6 C px
49 0.250511 15 C px 54 0.250511 16 C px
3 -0.220827 1 C px 8 -0.220827 2 C px
57 0.215415 17 H s 58 -0.215415 18 H s
38 0.181486 11 C py 43 0.181486 12 C py
Vector 24 Occ=2.000000D+00 E=-3.959385D-01 Symmetry=ag
MO Center= 8.8D-17, -1.1D-15, 1.7D-17, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.338998 15 C py 55 -0.338998 16 C py
59 -0.262596 19 H s 60 -0.262596 20 H s
37 0.251492 11 C px 42 -0.251492 12 C px
Vector 25 Occ=2.000000D+00 E=-3.744297D-01 Symmetry=bu
MO Center= -1.4D-15, 2.7D-16, 5.0D-18, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.307585 3 C px 18 0.307585 4 C px
31 0.252268 7 H s 32 -0.252268 8 H s
24 -0.226088 5 C py 29 -0.226088 6 C py
33 0.218183 9 H s 34 -0.218183 10 H s
23 0.188062 5 C px 28 0.188062 6 C px
Vector 26 Occ=2.000000D+00 E=-3.509367D-01 Symmetry=bu
MO Center= -2.4D-15, -7.3D-15, -4.4D-17, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -0.245677 15 C py 55 -0.245677 16 C py
14 0.224344 3 C py 19 0.224344 4 C py
37 -0.201678 11 C px 42 -0.201678 12 C px
24 -0.193257 5 C py 29 -0.193257 6 C py
38 0.187745 11 C py 43 0.187745 12 C py
Vector 27 Occ=2.000000D+00 E=-3.470152D-01 Symmetry=ag
MO Center= 3.6D-15, 7.5D-16, -9.0D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.295189 15 C px 54 -0.295189 16 C px
57 0.268012 17 H s 58 0.268012 18 H s
37 -0.208878 11 C px 42 0.208878 12 C px
45 0.200233 13 H s 46 0.200233 14 H s
31 -0.156471 7 H s 32 -0.156471 8 H s
Vector 28 Occ=2.000000D+00 E=-3.244706D-01 Symmetry=au
MO Center= -5.1D-17, 6.9D-15, -5.8D-17, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.337608 1 C pz 10 0.337608 2 C pz
15 0.297979 3 C pz 20 0.297979 4 C pz
25 0.297170 5 C pz 30 0.297170 6 C pz
39 0.173946 11 C pz 44 0.173946 12 C pz
Vector 29 Occ=2.000000D+00 E=-3.110645D-01 Symmetry=bu
MO Center= -1.5D-15, -5.6D-16, 1.1D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.259102 13 H s 46 -0.259102 14 H s
4 0.241973 1 C py 9 0.241973 2 C py
57 0.231029 17 H s 58 -0.231029 18 H s
37 -0.217251 11 C px 42 -0.217251 12 C px
59 -0.212334 19 H s 60 0.212334 20 H s
Vector 30 Occ=2.000000D+00 E=-2.929833D-01 Symmetry=ag
MO Center= 1.2D-15, 2.7D-15, 2.0D-16, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -0.278184 3 C py 19 0.278184 4 C py
4 0.268398 1 C py 9 -0.268398 2 C py
38 0.248142 11 C py 43 -0.248142 12 C py
33 -0.240411 9 H s 34 -0.240411 10 H s
24 0.234450 5 C py 29 -0.234450 6 C py
Vector 31 Occ=2.000000D+00 E=-2.874965D-01 Symmetry=ag
MO Center= -5.9D-16, -2.1D-16, -1.3D-16, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.295855 1 C px 8 -0.295855 2 C px
23 0.280599 5 C px 28 -0.280599 6 C px
31 -0.258071 7 H s 32 -0.258071 8 H s
13 -0.222116 3 C px 18 0.222116 4 C px
45 -0.182739 13 H s 46 -0.182739 14 H s
Vector 32 Occ=2.000000D+00 E=-2.634557D-01 Symmetry=bg
MO Center= 4.3D-15, 1.4D-13, -1.1D-21, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.376480 11 C pz 44 0.376480 12 C pz
5 0.348964 1 C pz 10 -0.348964 2 C pz
51 -0.271399 15 C pz 56 0.271399 16 C pz
Vector 33 Occ=2.000000D+00 E=-2.123365D-01 Symmetry=au
MO Center= -1.5D-14, -1.9D-13, -3.1D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.417961 15 C pz 56 0.417961 16 C pz
39 0.413781 11 C pz 44 0.413781 12 C pz
15 -0.179204 3 C pz 20 -0.179204 4 C pz
25 -0.176633 5 C pz 30 -0.176633 6 C pz
Vector 34 Occ=2.000000D+00 E=-1.951682D-01 Symmetry=bg
MO Center= 9.4D-15, -1.2D-15, -3.0D-18, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.463626 3 C pz 20 -0.463626 4 C pz
25 0.457537 5 C pz 30 -0.457537 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.529965D-01 Symmetry=bg
MO Center= 1.2D-15, 3.7D-14, 3.3D-17, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.397371 15 C pz 56 -0.397371 16 C pz
5 0.387554 1 C pz 10 -0.387554 2 C pz
25 -0.230743 5 C pz 30 0.230743 6 C pz
39 0.223675 11 C pz 44 -0.223675 12 C pz
15 0.215069 3 C pz 20 -0.215069 4 C pz
Vector 36 Occ=0.000000D+00 E= 3.750921D-02 Symmetry=au
MO Center= 9.7D-17, 2.7D-14, 2.6D-16, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.449614 15 C pz 56 -0.449614 16 C pz
5 0.442670 1 C pz 10 0.442670 2 C pz
25 -0.277553 5 C pz 30 -0.277553 6 C pz
39 0.256133 11 C pz 44 0.256133 12 C pz
15 -0.232265 3 C pz 20 -0.232265 4 C pz
Vector 37 Occ=0.000000D+00 E= 9.011734D-02 Symmetry=au
MO Center= 1.2D-15, 2.6D-16, -7.4D-18, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.582692 3 C pz 20 0.582692 4 C pz
25 -0.553237 5 C pz 30 -0.553237 6 C pz
Vector 38 Occ=0.000000D+00 E= 1.107280D-01 Symmetry=bg
MO Center= 2.5D-15, -3.0D-14, 7.0D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.522167 11 C pz 44 -0.522167 12 C pz
51 -0.523103 15 C pz 56 0.523103 16 C pz
15 0.240693 3 C pz 20 -0.240693 4 C pz
25 -0.232246 5 C pz 30 0.232246 6 C pz
Vector 39 Occ=0.000000D+00 E= 1.822016D-01 Symmetry=au
MO Center= 6.9D-18, 6.1D-15, 3.6D-16, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.529134 11 C pz 44 -0.529134 12 C pz
5 0.497218 1 C pz 10 0.497218 2 C pz
51 0.379694 15 C pz 56 0.379694 16 C pz
25 -0.199198 5 C pz 30 -0.199198 6 C pz
15 -0.166739 3 C pz 20 -0.166739 4 C pz
Vector 40 Occ=0.000000D+00 E= 2.723015D-01 Symmetry=bg
MO Center= -3.8D-15, -5.8D-15, 6.3D-17, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.543477 1 C pz 10 -0.543477 2 C pz
25 0.466878 5 C pz 30 -0.466878 6 C pz
15 -0.464184 3 C pz 20 0.464184 4 C pz
39 0.287731 11 C pz 44 -0.287731 12 C pz
51 -0.156154 15 C pz 56 0.156154 16 C pz
Vector 41 Occ=0.000000D+00 E= 3.324847D-01 Symmetry=ag
MO Center= 1.2D-16, -2.2D-16, -8.7D-17, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.423790 9 H s 34 -0.423790 10 H s
31 -0.413781 7 H s 32 -0.413781 8 H s
2 0.401569 1 C s 7 0.401569 2 C s
59 -0.358542 19 H s 60 -0.358542 20 H s
38 -0.338105 11 C py 43 0.338105 12 C py
Vector 42 Occ=0.000000D+00 E= 3.406450D-01 Symmetry=bu
MO Center= 2.0D-15, 2.5D-15, -1.1D-17, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.433827 13 H s 46 -0.433827 14 H s
13 0.355437 3 C px 18 0.355437 4 C px
37 0.344559 11 C px 42 0.344559 12 C px
31 -0.321888 7 H s 32 0.321888 8 H s
57 -0.323133 17 H s 58 0.323133 18 H s
Vector 43 Occ=0.000000D+00 E= 3.795219D-01 Symmetry=bu
MO Center= -2.0D-16, -3.9D-16, 1.0D-16, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.546115 11 C s 41 -0.546115 12 C s
4 0.461528 1 C py 9 0.461528 2 C py
33 0.405572 9 H s 34 -0.405572 10 H s
59 0.351697 19 H s 60 -0.351697 20 H s
2 0.338376 1 C s 7 -0.338376 2 C s
Vector 44 Occ=0.000000D+00 E= 3.812902D-01 Symmetry=ag
MO Center= -3.5D-15, -1.4D-14, 7.3D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.579606 13 H s 46 0.579606 14 H s
12 0.393525 3 C s 17 0.393525 4 C s
57 -0.391441 17 H s 58 -0.391441 18 H s
36 -0.382166 11 C s 41 -0.382166 12 C s
37 0.338369 11 C px 42 -0.338369 12 C px
Vector 45 Occ=0.000000D+00 E= 4.103420D-01 Symmetry=ag
MO Center= -4.5D-13, 1.3D-12, 6.1D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.647348 15 C s 53 0.647348 16 C s
22 0.620079 5 C s 27 0.620079 6 C s
57 -0.513314 17 H s 58 -0.513314 18 H s
12 -0.443652 3 C s 17 -0.443652 4 C s
59 -0.320794 19 H s 60 -0.320794 20 H s
Vector 46 Occ=0.000000D+00 E= 4.112339D-01 Symmetry=bu
MO Center= 4.4D-13, -1.3D-12, -2.0D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.613158 5 C s 27 -0.613158 6 C s
48 0.539738 15 C s 53 -0.539738 16 C s
2 0.476220 1 C s 7 -0.476220 2 C s
57 -0.447816 17 H s 58 0.447816 18 H s
12 -0.440665 3 C s 17 0.440665 4 C s
Vector 47 Occ=0.000000D+00 E= 4.258026D-01 Symmetry=bu
MO Center= 2.0D-15, 1.5D-14, 4.5D-18, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.603108 7 H s 32 -0.603108 8 H s
36 -0.446800 11 C s 41 0.446800 12 C s
45 0.437140 13 H s 46 -0.437140 14 H s
12 -0.368677 3 C s 17 0.368677 4 C s
59 0.337702 19 H s 60 -0.337702 20 H s
Vector 48 Occ=0.000000D+00 E= 4.393595D-01 Symmetry=ag
MO Center= 3.3D-15, 5.1D-14, -9.6D-17, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.782305 1 C s 7 0.782305 2 C s
36 -0.556792 11 C s 41 -0.556792 12 C s
12 -0.499660 3 C s 17 -0.499660 4 C s
22 -0.411568 5 C s 27 -0.411568 6 C s
48 0.409886 15 C s 53 0.409886 16 C s
Vector 49 Occ=0.000000D+00 E= 4.537212D-01 Symmetry=bu
MO Center= 1.1D-14, -6.9D-14, 3.8D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.706721 15 C s 53 -0.706721 16 C s
57 -0.525555 17 H s 58 0.525555 18 H s
33 0.477113 9 H s 34 -0.477113 10 H s
36 -0.429001 11 C s 41 0.429001 12 C s
22 -0.407169 5 C s 27 0.407169 6 C s
Vector 50 Occ=0.000000D+00 E= 4.783353D-01 Symmetry=ag
MO Center= -8.0D-15, 1.4D-14, -9.9D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.706217 3 C s 17 0.706217 4 C s
22 -0.619402 5 C s 27 -0.619402 6 C s
59 -0.475187 19 H s 60 -0.475187 20 H s
48 0.415041 15 C s 53 0.415041 16 C s
50 -0.382621 15 C py 55 0.382621 16 C py
Vector 51 Occ=0.000000D+00 E= 5.255619D-01 Symmetry=ag
MO Center= 1.0D-15, -3.2D-15, -1.4D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.601873 1 C py 9 -0.601873 2 C py
36 -0.491669 11 C s 41 -0.491669 12 C s
13 -0.452502 3 C px 18 0.452502 4 C px
2 -0.448702 1 C s 7 -0.448702 2 C s
49 -0.342028 15 C px 54 0.342028 16 C px
Vector 52 Occ=0.000000D+00 E= 5.463507D-01 Symmetry=bu
MO Center= 5.7D-15, -1.3D-14, -5.2D-18, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.647801 3 C s 17 -0.647801 4 C s
3 -0.560732 1 C px 8 -0.560732 2 C px
50 0.483439 15 C py 55 0.483439 16 C py
24 -0.478220 5 C py 29 -0.478220 6 C py
59 0.356004 19 H s 60 -0.356004 20 H s
Vector 53 Occ=0.000000D+00 E= 5.764358D-01 Symmetry=ag
MO Center= -2.1D-15, 9.2D-16, -2.0D-17, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.537125 3 C px 18 -0.537125 4 C px
23 -0.522141 5 C px 28 0.522141 6 C px
33 0.519104 9 H s 34 0.519104 10 H s
31 -0.448313 7 H s 32 -0.448313 8 H s
24 0.400194 5 C py 29 -0.400194 6 C py
Vector 54 Occ=0.000000D+00 E= 5.984381D-01 Symmetry=bu
MO Center= -5.4D-15, 1.7D-15, 4.6D-18, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.723029 3 C py 19 0.723029 4 C py
22 0.599919 5 C s 27 -0.599919 6 C s
36 -0.415408 11 C s 41 0.415408 12 C s
2 -0.405912 1 C s 7 0.405912 2 C s
24 0.394227 5 C py 29 0.394227 6 C py
Vector 55 Occ=0.000000D+00 E= 6.248973D-01 Symmetry=bu
MO Center= 1.9D-15, -3.1D-16, -1.2D-18, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.608534 1 C s 7 -0.608534 2 C s
49 -0.528892 15 C px 54 -0.528892 16 C px
38 0.480661 11 C py 43 0.480661 12 C py
23 -0.365994 5 C px 28 -0.365994 6 C px
57 0.363289 17 H s 58 -0.363289 18 H s
Vector 56 Occ=0.000000D+00 E= 6.398334D-01 Symmetry=ag
MO Center= 4.8D-16, 6.7D-15, -9.9D-17, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.549269 11 C px 42 -0.549269 12 C px
50 -0.534300 15 C py 55 0.534300 16 C py
14 0.383477 3 C py 19 -0.383477 4 C py
4 -0.364576 1 C py 9 0.364576 2 C py
59 -0.330751 19 H s 60 -0.330751 20 H s
Vector 57 Occ=0.000000D+00 E= 6.828368D-01 Symmetry=ag
MO Center= -5.8D-16, -1.3D-15, 1.7D-18, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.663093 11 C py 43 -0.663093 12 C py
49 -0.580412 15 C px 54 0.580412 16 C px
24 -0.449231 5 C py 29 0.449231 6 C py
14 -0.392088 3 C py 19 0.392088 4 C py
4 -0.381669 1 C py 9 0.381669 2 C py
Vector 58 Occ=0.000000D+00 E= 7.173570D-01 Symmetry=bu
MO Center= 2.3D-15, 2.9D-14, -5.9D-20, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.608025 11 C px 42 0.608025 12 C px
48 -0.538017 15 C s 50 -0.540484 15 C py
53 0.538017 16 C s 55 -0.540484 16 C py
36 0.466540 11 C s 38 -0.464867 11 C py
41 -0.466540 12 C s 43 -0.464867 12 C py
Vector 59 Occ=0.000000D+00 E= 7.790413D-01 Symmetry=ag
MO Center= -2.3D-15, -2.5D-14, -5.2D-17, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.702431 1 C px 8 -0.702431 2 C px
14 -0.534059 3 C py 19 0.534059 4 C py
23 -0.435986 5 C px 28 0.435986 6 C px
37 0.429836 11 C px 42 -0.429836 12 C px
24 -0.411037 5 C py 29 0.411037 6 C py
Vector 60 Occ=0.000000D+00 E= 7.942624D-01 Symmetry=bu
MO Center= -2.7D-16, -4.1D-15, 3.1D-23, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.657693 1 C py 9 0.657693 2 C py
13 -0.568325 3 C px 18 -0.568325 4 C px
23 0.496519 5 C px 28 0.496519 6 C px
22 -0.413797 5 C s 27 0.413797 6 C s
24 -0.395895 5 C py 29 -0.395895 6 C py
Final MO vectors
----------------
global array: alpha evecs[1:60,1:60], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.69930 0.69930 -0.02742 0.02765 0.00327 -0.02868
2 0.03156 0.03135 0.00410 -0.00406 -0.00081 0.00816
3 -0.00002 0.00003 0.00067 -0.00065 0.00525 -0.00123
4 -0.00091 -0.00063 0.00416 -0.00413 -0.00054 -0.00308
5 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
6 -0.69930 0.69930 0.02742 0.02765 0.00327 0.02868
7 -0.03156 0.03135 -0.00410 -0.00406 -0.00081 -0.00816
8 -0.00002 -0.00003 0.00067 0.00065 -0.00525 -0.00123
9 -0.00091 0.00063 0.00416 0.00413 0.00054 -0.00308
10 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
11 -0.01887 -0.01934 0.01179 -0.01473 -0.43751 -0.42432
12 -0.00774 -0.00693 0.00068 -0.00068 -0.02438 -0.02407
13 0.00353 0.00332 -0.00013 0.00019 0.00102 0.00115
14 -0.00263 -0.00300 -0.00002 -0.00006 0.00367 0.00385
15 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
16 0.01887 -0.01934 -0.01179 -0.01473 -0.43751 0.42432
17 0.00774 -0.00693 -0.00068 -0.00068 -0.02438 0.02407
18 0.00353 -0.00332 -0.00013 -0.00019 -0.00102 0.00115
19 -0.00263 0.00300 -0.00002 0.00006 -0.00367 0.00385
20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
21 0.01918 -0.01952 -0.00968 -0.01107 0.54641 0.55588
22 0.00771 -0.00687 -0.00055 -0.00042 0.02815 0.02865
23 -0.00417 0.00407 0.00013 0.00021 0.00007 -0.00009
24 -0.00132 0.00175 -0.00010 0.00001 0.00323 0.00334
25 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
26 -0.01918 -0.01952 0.00968 -0.01107 0.54641 -0.55588
27 -0.00771 -0.00687 0.00055 -0.00042 0.02815 -0.02865
28 -0.00417 -0.00407 0.00013 -0.00021 -0.00007 -0.00009
29 -0.00132 -0.00175 -0.00010 -0.00001 -0.00323 0.00334
30 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
31 0.00034 0.00022 -0.00010 0.00011 0.00405 0.00398
32 -0.00034 0.00022 0.00010 0.00011 0.00405 -0.00398
33 -0.00033 0.00022 -0.00004 -0.00006 -0.00506 -0.00515
34 0.00033 0.00022 0.00004 -0.00006 -0.00506 0.00515
35 0.02696 -0.02733 0.69978 0.69970 -0.00070 0.01381
36 0.00670 -0.00677 0.03078 0.03076 -0.00004 0.00073
37 0.00090 -0.00091 0.00075 0.00075 0.00011 0.00006
38 0.00397 -0.00401 -0.00108 -0.00109 -0.00003 -0.00005
39 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
40 -0.02696 -0.02733 -0.69978 0.69970 -0.00070 -0.01381
41 -0.00670 -0.00677 -0.03078 0.03076 -0.00004 -0.00073
42 0.00090 0.00091 0.00075 -0.00075 -0.00011 0.00006
43 0.00397 0.00401 -0.00108 0.00109 0.00003 -0.00005
44 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
45 -0.00032 0.00033 -0.00642 -0.00642 -0.00001 -0.00018
46 0.00032 0.00033 0.00642 -0.00642 -0.00001 0.00018
47 -0.00018 0.00019 -0.00811 -0.00810 -0.00029 -0.00093
48 -0.00047 0.00047 -0.00762 -0.00762 -0.00005 -0.00028
49 -0.00001 0.00001 0.00305 0.00305 -0.00003 0.00003
50 -0.00028 0.00029 -0.00344 -0.00344 -0.00001 -0.00014
51 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
52 0.00018 0.00019 0.00811 -0.00810 -0.00029 0.00093
53 0.00047 0.00047 0.00762 -0.00762 -0.00005 0.00028
54 -0.00001 -0.00001 0.00305 -0.00305 0.00003 0.00003
55 -0.00028 -0.00029 -0.00344 0.00344 0.00001 -0.00014
56 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
57 0.00015 -0.00014 0.00019 0.00019 0.00016 0.00015
58 -0.00015 -0.00014 -0.00019 0.00019 0.00016 -0.00015
59 0.00003 -0.00003 0.00022 0.00022 -0.00000 -0.00001
60 -0.00003 -0.00003 -0.00022 0.00022 -0.00000 0.00001
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
1 0.00367 0.02944 -0.00018 0.00018 -0.10786 -0.10355
2 -0.00110 -0.00749 -0.00016 0.00016 0.27470 0.27379
3 -0.00500 -0.00006 0.00002 -0.00002 -0.00550 0.00446
4 0.00128 0.00308 -0.00005 0.00005 -0.04073 0.03298
5 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
6 -0.00367 0.02944 0.00018 0.00018 -0.10786 0.10355
7 0.00110 -0.00749 0.00016 0.00016 0.27470 -0.27379
8 -0.00500 0.00006 0.00002 0.00002 0.00550 0.00446
9 0.00128 -0.00308 -0.00005 -0.00005 0.04073 0.03298
10 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
11 0.55685 0.54652 -0.00028 0.00057 -0.09784 -0.03906
12 0.02059 0.01990 0.00000 -0.00006 0.24702 0.10222
13 -0.00024 0.00013 -0.00001 0.00002 -0.05337 -0.02738
14 0.00222 0.00233 0.00008 -0.00003 -0.01450 0.05896
15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
16 -0.55685 0.54652 0.00028 0.00057 -0.09784 0.03906
17 -0.02059 0.01990 -0.00000 -0.00006 0.24702 -0.10222
18 -0.00024 -0.00013 -0.00001 -0.00002 0.05337 -0.02738
19 0.00222 -0.00233 0.00008 0.00003 0.01450 0.05896
20 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
21 0.42563 0.43775 0.00079 0.00085 -0.09757 0.04279
22 0.01354 0.01412 -0.00002 -0.00004 0.24669 -0.11256
23 -0.00095 -0.00067 0.00001 0.00000 -0.04576 0.04462
24 -0.00301 -0.00302 0.00011 0.00009 0.03144 0.04668
25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
26 -0.42563 0.43775 -0.00079 0.00085 -0.09757 -0.04279
27 -0.01354 0.01412 0.00002 -0.00004 0.24669 0.11256
28 -0.00095 0.00067 0.00001 -0.00000 0.04576 0.04462
29 -0.00301 0.00302 0.00011 -0.00009 -0.03144 0.04668
30 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
31 -0.00491 -0.00498 0.00001 -0.00002 0.04495 0.02686
32 0.00491 -0.00498 -0.00001 -0.00002 0.04495 -0.02686
33 -0.00371 -0.00400 0.00010 0.00010 0.04519 -0.03076
34 0.00371 -0.00400 -0.00010 0.00010 0.04519 0.03076
35 -0.00338 0.01736 0.00900 0.00901 -0.04972 0.11382
36 -0.00018 0.00075 -0.00689 -0.00689 0.12781 -0.29717
37 0.00001 0.00002 -0.00308 -0.00308 0.01290 -0.03419
38 0.00002 -0.00019 0.00338 0.00338 0.02845 -0.00850
39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
40 0.00338 0.01736 -0.00900 0.00901 -0.04972 -0.11382
41 0.00018 0.00075 0.00689 -0.00689 0.12781 0.29717
42 0.00001 -0.00002 -0.00308 0.00308 -0.01290 -0.03419
43 0.00002 0.00019 0.00338 -0.00338 -0.02845 -0.00850
44 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
45 0.00005 -0.00025 0.00004 0.00004 0.02560 -0.06702
46 -0.00005 -0.00025 -0.00004 0.00004 0.02560 0.06702
47 -0.00021 -0.00115 0.70048 0.70048 -0.02467 0.08073
48 0.00003 -0.00033 0.03086 0.03086 0.06268 -0.20931
49 -0.00005 0.00005 -0.00089 -0.00089 -0.01240 0.03729
50 0.00001 -0.00018 0.00094 0.00094 0.02035 -0.04990
51 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
52 0.00021 -0.00115 -0.70048 0.70048 -0.02467 -0.08073
53 -0.00003 -0.00033 -0.03086 0.03086 0.06268 0.20931
54 -0.00005 -0.00005 -0.00089 0.00089 0.01240 0.03729
55 0.00001 0.00018 0.00094 -0.00094 -0.02035 -0.04990
56 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
57 0.00009 0.00010 -0.00636 -0.00636 0.01412 -0.04858
58 -0.00009 0.00010 0.00636 -0.00636 0.01412 0.04858
59 -0.00001 -0.00001 -0.00637 -0.00637 0.01058 -0.04369
60 0.00001 -0.00001 0.00637 -0.00637 0.01058 0.04369
13 14 15 16 17 18
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00453 -0.01260 -0.09965 0.07098 0.05432 -0.01303
2 0.01483 0.03409 0.27407 -0.20638 -0.16079 0.03709
3 0.01037 0.12499 -0.01781 -0.12106 0.18486 -0.05359
4 0.09615 -0.02299 -0.05622 -0.07212 -0.06394 -0.13493
5 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
6 -0.00453 0.01260 0.09965 0.07098 0.05432 0.01303
7 0.01483 -0.03409 -0.27407 -0.20638 -0.16079 -0.03709
8 -0.01037 0.12499 -0.01781 0.12106 -0.18486 -0.05359
9 -0.09615 -0.02299 -0.05622 0.07212 0.06394 -0.13493
10 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
11 0.04631 -0.13232 -0.04077 0.00302 -0.11045 -0.05067
12 -0.12146 0.35713 0.11268 -0.01004 0.32603 0.15447
13 0.01614 0.00350 -0.03788 0.02993 0.08167 -0.00524
14 0.03704 -0.05621 0.09142 -0.16001 0.03652 0.00483
15 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
16 0.04631 0.13232 0.04077 0.00302 -0.11045 0.05067
17 -0.12146 -0.35713 -0.11268 -0.01004 0.32603 -0.15447
18 -0.01614 0.00350 -0.03788 -0.02993 -0.08167 -0.00524
19 -0.03704 -0.05621 0.09142 0.16001 -0.03652 0.00483
20 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
21 0.04173 -0.12009 0.07330 -0.08191 0.05747 0.03036
22 -0.10894 0.32390 -0.20228 0.23381 -0.17074 -0.09205
23 0.00204 0.03465 0.05406 0.06548 0.08653 0.03583
24 -0.04735 0.06563 0.04697 0.02290 0.17044 0.07857
25 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
26 0.04173 0.12009 -0.07330 -0.08191 0.05747 -0.03036
27 -0.10894 -0.32390 0.20228 0.23381 -0.17074 0.09205
28 -0.00204 0.03465 0.05406 -0.06548 -0.08653 0.03583
29 0.04735 0.06563 0.04697 -0.02290 -0.17044 0.07857
30 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
31 -0.02335 0.09831 0.03218 -0.01929 0.16923 0.05033
32 -0.02335 -0.09831 -0.03218 -0.01929 0.16923 -0.05033
33 -0.01660 0.08999 -0.05346 0.10642 -0.08383 -0.05580
34 -0.01660 -0.08999 0.05346 0.10642 -0.08383 0.05580
35 -0.11924 0.00020 -0.05162 0.05306 0.00758 -0.09885
36 0.31482 -0.00128 0.13685 -0.15961 -0.02451 0.30277
37 0.04535 0.02295 0.03919 0.08128 -0.04660 -0.11605
38 -0.05748 -0.01848 -0.12905 -0.12925 -0.07792 0.04107
39 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
40 -0.11924 -0.00020 0.05162 0.05306 0.00758 0.09885
41 0.31482 0.00128 -0.13685 -0.15961 -0.02451 -0.30277
42 -0.04535 0.02295 0.03919 -0.08128 0.04660 -0.11605
43 0.05748 -0.01848 -0.12905 0.12925 0.07792 0.04107
44 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
45 0.07653 -0.00984 0.03763 -0.08003 0.03216 0.17052
46 0.07653 0.00984 -0.03763 -0.08003 0.03216 -0.17052
47 -0.11746 -0.01450 -0.11027 -0.08371 -0.03787 0.08074
48 0.30977 0.03791 0.29951 0.24141 0.11347 -0.24917
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40 0.09347 0.06358 -0.02475 0.04071 -0.07124 0.09223
41 -0.54611 -0.38217 0.15743 -0.25682 0.44680 -0.55679
42 0.05807 -0.33837 0.13928 -0.16191 0.22490 -0.11605
43 0.33241 -0.07223 -0.23434 0.17329 -0.05088 0.08498
44 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
45 -0.15904 0.57961 -0.16935 -0.21129 0.43714 0.36453
46 0.15904 0.57961 -0.16935 0.21129 -0.43714 0.36453
47 0.05085 -0.01992 -0.10343 -0.08588 0.02025 -0.06749
48 -0.29723 0.11077 0.64735 0.53974 -0.13545 0.40989
49 0.10140 0.30436 0.23779 0.25100 0.05170 -0.00024
50 0.14226 0.23774 -0.07679 -0.13570 0.29542 -0.05131
51 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
52 -0.05085 -0.01992 -0.10343 0.08588 -0.02025 -0.06749
53 0.29723 0.11077 0.64735 -0.53974 0.13545 0.40989
54 0.10140 -0.30436 -0.23779 0.25100 0.05170 0.00024
55 0.14226 -0.23774 0.07679 -0.13570 0.29542 0.05131
56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
57 -0.01079 -0.39144 -0.51331 -0.44782 -0.05131 -0.21179
58 0.01079 -0.39144 -0.51331 0.44782 0.05131 -0.21179
59 0.35170 0.25248 -0.32079 -0.31773 0.33770 -0.25941
60 -0.35170 0.25248 -0.32079 0.31773 -0.33770 -0.25941
49 50 51 52 53 54
----------- ----------- ----------- ----------- ----------- -----------
1 0.06085 0.03721 0.06722 0.00317 -0.00053 0.05880
2 -0.36184 -0.23260 -0.44870 -0.01124 -0.00248 -0.40591
3 -0.14570 -0.34787 0.12771 -0.56073 0.20695 -0.24957
4 0.11217 0.04893 0.60187 0.05941 0.04403 -0.00633
5 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
6 -0.06085 0.03721 0.06722 -0.00317 -0.00053 -0.05880
7 0.36184 -0.23260 -0.44870 0.01124 -0.00248 0.40591
8 -0.14570 0.34787 -0.12771 -0.56073 -0.20695 -0.24957
9 0.11217 -0.04893 -0.60187 0.05941 -0.04403 -0.00633
10 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
11 -0.05838 -0.11175 -0.01185 -0.09661 0.00390 0.03680
12 0.35368 0.70622 0.07742 0.64780 -0.03140 -0.25015
13 -0.14824 -0.09324 -0.45250 0.02122 0.53712 -0.21473
14 0.12936 -0.11737 0.15653 0.10781 0.19812 0.72303
15 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
16 0.05838 -0.11175 -0.01185 0.09661 0.00390 -0.03680
17 -0.35368 0.70622 0.07742 -0.64780 -0.03140 0.25015
18 -0.14824 0.09324 0.45250 0.02122 -0.53712 -0.21473
19 0.12936 0.11737 -0.15653 0.10781 -0.19812 0.72303
20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
21 0.06637 0.09765 -0.04908 -0.03554 -0.00213 -0.08728
22 -0.40717 -0.61940 0.31762 0.24771 0.02086 0.59992
23 -0.17253 -0.13923 -0.32414 -0.19436 -0.52214 0.33345
24 0.14291 -0.18027 0.02623 -0.47822 0.40019 0.39423
25 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
26 -0.06637 0.09765 -0.04908 0.03554 -0.00213 0.08728
27 0.40717 -0.61940 0.31762 -0.24771 0.02086 -0.59992
28 -0.17253 0.13923 0.32414 -0.19436 0.52214 0.33345
29 0.14291 0.18027 -0.02623 -0.47822 -0.40019 0.39423
30 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
31 -0.07743 -0.21967 0.25325 -0.30688 -0.44831 0.07820
32 0.07743 -0.21967 0.25325 0.30688 -0.44831 -0.07820
33 0.47711 0.33385 0.05619 -0.21014 0.51910 -0.26110
34 -0.47711 0.33385 0.05619 0.21014 0.51910 0.26110
35 0.07086 -0.03056 0.07526 0.02689 0.05143 0.06052
36 -0.42900 0.21351 -0.49167 -0.19440 -0.35148 -0.41541
37 0.06306 -0.03074 0.15321 -0.26589 -0.12018 0.06499
38 0.11911 0.07453 0.00857 0.04267 0.15464 0.06260
39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
40 -0.07086 -0.03056 0.07526 -0.02689 0.05143 -0.06052
41 0.42900 0.21351 -0.49167 0.19440 -0.35148 0.41541
42 0.06306 0.03074 -0.15321 -0.26589 0.12018 0.06499
43 0.11911 -0.07453 -0.00857 0.04267 -0.15464 0.06260
44 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
45 0.30082 -0.07193 0.30774 -0.14862 0.09225 0.23756
46 -0.30082 -0.07193 0.30774 0.14862 0.09225 -0.23756
47 -0.11287 -0.06460 -0.01973 -0.00897 -0.04267 -0.00685
48 0.70672 0.41504 0.12260 0.06945 0.29014 0.04268
49 0.14598 0.13302 -0.34203 0.02326 -0.08284 -0.26189
50 -0.02460 -0.38262 -0.12479 0.48344 0.26719 0.10776
51 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
52 0.11287 -0.06460 -0.01973 0.00897 -0.04267 0.00685
53 -0.70672 0.41504 0.12260 -0.06945 0.29014 -0.04268
54 0.14598 -0.13302 0.34203 0.02326 0.08284 -0.26189
55 -0.02460 0.38262 0.12479 0.48344 -0.26719 0.10776
56 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
57 -0.52556 -0.29507 0.23009 -0.10029 -0.14004 0.20420
58 0.52556 -0.29507 0.23009 0.10029 -0.14004 -0.20420
59 -0.32347 -0.47519 -0.24776 0.35600 0.06441 -0.00414
60 0.32347 -0.47519 -0.24776 -0.35600 0.06441 0.00414
55 56 57 58 59 60
----------- ----------- ----------- ----------- ----------- -----------
1 -0.08989 0.01510 0.01661 0.02005 -0.00499 0.04414
2 0.60853 -0.09062 -0.10600 -0.14140 0.03340 -0.32847
3 -0.21224 -0.11872 0.13200 -0.45433 0.70243 0.16278
4 0.05256 -0.36458 -0.38167 0.13629 -0.05065 0.65769
5 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
6 0.08989 0.01510 0.01661 -0.02005 -0.00499 -0.04414
7 -0.60853 -0.09062 -0.10600 0.14140 0.03340 0.32847
8 -0.21224 0.11872 -0.13200 -0.45433 -0.70243 0.16278
9 0.05256 0.36458 0.38167 0.13629 0.05065 0.65769
10 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
11 -0.00731 0.02725 -0.01909 -0.04609 0.00745 -0.05196
12 0.06373 -0.19115 0.13760 0.33349 -0.05183 0.37682
13 0.25124 0.25479 0.11127 -0.19457 0.23943 -0.56833
14 -0.08785 0.38348 -0.39209 0.12836 -0.53406 -0.24121
15 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
16 0.00731 0.02725 -0.01909 0.04609 0.00745 0.05196
17 -0.06373 -0.19115 0.13760 -0.33349 -0.05183 -0.37682
18 0.25124 -0.25479 -0.11127 -0.19457 -0.23943 -0.56833
19 -0.08785 -0.38348 0.39209 0.12836 0.53406 -0.24121
20 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
21 -0.03521 -0.03182 0.01657 -0.02074 -0.00758 0.05675
22 0.23245 0.21889 -0.12012 0.15486 0.05144 -0.41380
23 -0.36599 0.17276 0.02185 -0.04663 -0.43599 0.49652
24 -0.18562 0.30524 -0.44923 -0.21409 -0.41104 -0.39589
25 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
26 0.03521 -0.03182 0.01657 0.02074 -0.00758 -0.05675
27 -0.23245 0.21889 -0.12012 -0.15486 0.05144 0.41380
28 -0.36599 -0.17276 -0.02185 -0.04663 0.43599 0.49652
29 -0.18562 -0.30524 0.44923 -0.21409 0.41104 -0.39589
30 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
31 -0.14093 -0.20985 -0.04154 -0.02084 -0.00735 0.26969
32 0.14093 -0.20985 -0.04154 0.02084 -0.00735 -0.26969
33 -0.00222 -0.05708 -0.19612 -0.10449 0.03922 -0.27789
34 0.00222 -0.05708 -0.19612 0.10449 0.03922 0.27789
35 0.02328 -0.04109 0.04186 -0.06153 -0.02738 -0.01273
36 -0.17902 0.28523 -0.32807 0.46654 0.21757 0.07838
37 0.31030 0.54927 -0.11106 0.60802 0.42984 0.02170
38 0.48066 0.17254 0.66309 -0.46487 -0.31930 0.36053
39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
40 -0.02328 -0.04109 0.04186 0.06153 -0.02738 0.01273
41 0.17902 0.28523 -0.32807 -0.46654 0.21757 -0.07838
42 0.31030 -0.54927 0.11106 0.60802 -0.42984 0.02170
43 0.48066 -0.17254 -0.66309 -0.46487 0.31930 0.36053
44 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
45 0.35066 0.31504 0.14736 0.17100 0.15757 0.04812
46 -0.35066 0.31504 0.14736 -0.17100 0.15757 -0.04812
47 -0.01851 0.03133 -0.04902 0.07130 0.04167 -0.00960
48 0.13135 -0.22709 0.36667 -0.53802 -0.32571 0.08189
49 -0.52889 -0.17006 -0.58041 0.39452 0.25502 -0.21909
50 -0.23694 -0.53430 0.19950 -0.54048 -0.31984 0.00187
51 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
52 0.01851 0.03133 -0.04902 -0.07130 0.04167 0.00960
53 -0.13135 -0.22709 0.36667 0.53802 -0.32571 -0.08189
54 -0.52889 0.17006 0.58041 0.39452 -0.25502 -0.21909
55 -0.23694 0.53430 -0.19950 -0.54048 0.31984 0.00187
56 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
57 0.36329 0.28938 0.26297 -0.01006 -0.03248 0.13722
58 -0.36329 0.28938 0.26297 0.01006 -0.03248 -0.13722
59 -0.33886 -0.33075 -0.11581 -0.09330 -0.04790 -0.06477
60 0.33886 -0.33075 -0.11581 0.09330 -0.04790 0.06477
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
2631.731379210404 0.000000000000 0.000000000000
0.000000000000 390.819001468288 0.000000000000
0.000000000000 0.000000000000 3022.550380678692
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000
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 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -37.347169 -141.071520 -141.071520 244.795872
2 1 1 0 0.066522 2.848775 2.848775 -5.631027
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -37.714763 -767.339031 -767.339031 1496.963300
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -43.587345 -21.793672 -21.793672 0.000000
Parallel integral file used 8 records with 0 large values
-------------
Dipole Moment
-------------
Center of charge (in au) is the expansion point
X = 0.0000000 Y = 0.0000000 Z = 0.0000000
Dipole moment 0.0000000000 A.U.
DMX -0.0000000000 DMXEFC 0.0000000000
DMY 0.0000000000 DMYEFC 0.0000000000
DMZ 0.0000000000 DMZEFC 0.0000000000
-EFC- dipole 0.0000000000 A.U.
Total dipole 0.0000000000 A.U.
Dipole moment 0.0000000000 Debye(s)
DMX -0.0000000000 DMXEFC 0.0000000000
DMY 0.0000000000 DMYEFC 0.0000000000
DMZ 0.0000000000 DMZEFC 0.0000000000
-EFC- dipole 0.0000000000 DEBYE(S)
Total dipole 0.0000000000 DEBYE(S)
1 a.u. = 2.541766 Debyes
-----------------
Quadrupole Moment
-----------------
Center of charge (in au) is the expansion point
X = 0.0000000 Y = 0.0000000 Z = 0.0000000
< R**2 > = ********** a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 )
( also called diamagnetic susceptibility )
Second moments in atomic units
Component Electronic+nuclear Point charges Total
--------------------------------------------------------------------------
XX -37.3471685133 0.0000000000 -37.3471685133
YY -37.7147628233 0.0000000000 -37.7147628233
ZZ -43.5873445806 0.0000000000 -43.5873445806
XY 0.0665220953 0.0000000000 0.0665220953
XZ -0.0000000000 0.0000000000 -0.0000000000
YZ 0.0000000000 0.0000000000 0.0000000000
Second moments in buckingham(s)
Component Electronic+nuclear Point charges Total
--------------------------------------------------------------------------
XX -50.2286177524 0.0000000000 -50.2286177524
YY -50.7229993834 0.0000000000 -50.7229993834
ZZ -58.6210991872 0.0000000000 -58.6210991872
XY 0.0894662977 0.0000000000 0.0894662977
XZ -0.0000000000 0.0000000000 -0.0000000000
YZ 0.0000000000 0.0000000000 0.0000000000
Quadrupole moments in atomic units
Component Electronic+nuclear Point charges Total
--------------------------------------------------------------------------
XX 3.3038851887 0.0000000000 3.3038851887
YY 2.7524937236 0.0000000000 2.7524937236
ZZ -6.0563789123 0.0000000000 -6.0563789123
XY 0.0997831429 0.0000000000 0.0997831429
XZ -0.0000000000 0.0000000000 -0.0000000000
YZ 0.0000000000 0.0000000000 0.0000000000
Quadrupole moments in buckingham(s)
Component Electronic+nuclear Point charges Total
--------------------------------------------------------------------------
XX 4.4434315330 0.0000000000 4.4434315330
YY 3.7018590864 0.0000000000 3.7018590864
ZZ -8.1452906193 0.0000000000 -8.1452906193
XY 0.1341994465 0.0000000000 0.1341994465
XZ -0.0000000000 0.0000000000 -0.0000000000
YZ 0.0000000000 0.0000000000 0.0000000000
1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2
---------------
Octupole Moment
---------------
Center of charge (in au) is the expansion point
X = 0.0000000 Y = 0.0000000 Z = 0.0000000
Third moments in atomic units
Component Electronic+nuclear Point charges Total
--------------------------------------------------------------------------
XXX -0.0000000000 0.0000000000 -0.0000000000
YYY -0.0000000000 0.0000000000 -0.0000000000
ZZZ 0.0000000000 0.0000000000 0.0000000000
XXY 0.0000000000 0.0000000000 0.0000000000
XXZ 0.0000000000 0.0000000000 0.0000000000
YYX 0.0000000000 0.0000000000 0.0000000000
YYZ -0.0000000000 0.0000000000 -0.0000000000
ZZX 0.0000000000 0.0000000000 0.0000000000
ZZY 0.0000000000 0.0000000000 0.0000000000
XYZ 0.0000000000 0.0000000000 0.0000000000
Third moments in 10**(-34) esu*cm**3
Component Electronic+nuclear Point charges Total
--------------------------------------------------------------------------
XXX -0.0000000000 0.0000000000 -0.0000000000
YYY -0.0000000000 0.0000000000 -0.0000000000
ZZZ 0.0000000000 0.0000000000 0.0000000000
XXY 0.0000000000 0.0000000000 0.0000000000
XXZ 0.0000000000 0.0000000000 0.0000000000
YYX 0.0000000000 0.0000000000 0.0000000000
YYZ -0.0000000000 0.0000000000 -0.0000000000
ZZX 0.0000000000 0.0000000000 0.0000000000
ZZY 0.0000000000 0.0000000000 0.0000000000
XYZ 0.0000000000 0.0000000000 0.0000000000
Octupole moments in atomic units
Component Electronic+nuclear Point charges Total
--------------------------------------------------------------------------
XXX -0.0000000000 0.0000000000 -0.0000000000
YYY -0.0000000000 0.0000000000 -0.0000000000
ZZZ 0.0000000000 0.0000000000 0.0000000000
XXY 0.0000000000 0.0000000000 0.0000000000
XXZ 0.0000000000 0.0000000000 0.0000000000
YYX 0.0000000000 0.0000000000 0.0000000000
YYZ -0.0000000000 0.0000000000 -0.0000000000
ZZX 0.0000000000 0.0000000000 0.0000000000
ZZY 0.0000000000 0.0000000000 0.0000000000
XYZ 0.0000000000 0.0000000000 0.0000000000
Octupole moments in 10**(-34) esu*cm**3
Component Electronic+nuclear Point charges Total
--------------------------------------------------------------------------
XXX -0.0000000000 0.0000000000 -0.0000000000
YYY -0.0000000000 0.0000000000 -0.0000000000
ZZZ 0.0000000000 0.0000000000 0.0000000000
XXY 0.0000000000 0.0000000000 0.0000000000
XXZ 0.0000000000 0.0000000000 0.0000000000
YYX 0.0000000000 0.0000000000 0.0000000000
YYZ -0.0000000000 0.0000000000 -0.0000000000
ZZX 0.0000000000 0.0000000000 0.0000000000
ZZY 0.0000000000 0.0000000000 0.0000000000
XYZ 0.0000000000 0.0000000000 0.0000000000
1 a.u. = 0.711688 10**(-34) esu*cm**3
----------------------------
Mulliken population analysis
----------------------------
Total S,P,D,... shell population
--------------------------------
Atom S P
--------------------------------------------------------------------------------------
1 C 3.13683 2.86758
2 C 3.13683 2.86758
3 C 3.15099 2.92571
4 C 3.15099 2.92571
5 C 3.14877 2.92836
6 C 3.14877 2.92836
7 H 0.92201 0.00000
8 H 0.92201 0.00000
9 H 0.92068 0.00000
10 H 0.92068 0.00000
11 C 3.15391 2.92242
12 C 3.15391 2.92242
13 H 0.92331 0.00000
14 H 0.92331 0.00000
15 C 3.16903 2.98580
16 C 3.16903 2.98580
17 H 0.92389 0.00000
18 H 0.92389 0.00000
19 H 0.92070 0.00000
20 H 0.92070 0.00000
----- Total gross population on atoms ----
1 C 6.0 6.00441
2 C 6.0 6.00441
3 C 6.0 6.07670
4 C 6.0 6.07670
5 C 6.0 6.07713
6 C 6.0 6.07713
7 H 1.0 0.92201
8 H 1.0 0.92201
9 H 1.0 0.92068
10 H 1.0 0.92068
11 C 6.0 6.07633
12 C 6.0 6.07633
13 H 1.0 0.92331
14 H 1.0 0.92331
15 C 6.0 6.15483
16 C 6.0 6.15483
17 H 1.0 0.92389
18 H 1.0 0.92389
19 H 1.0 0.92070
20 H 1.0 0.92070
----- Bond indices -----
1- 1 0.00000 1- 2 0.09858 1- 3 1.36307 1- 4 0.00313 1- 5 0.00305 1- 6 1.36519 1- 7 0.00447 1- 8 0.00733
2- 1 0.09858 2- 2 0.00000 2- 3 0.00313 2- 4 1.36307 2- 5 1.36519 2- 6 0.00305 2- 7 0.00733 2- 8 0.00447
3- 1 1.36307 3- 2 0.00313 3- 3 0.00000 3- 4 0.09865 3- 5 1.46517 3- 6 0.00361 3- 7 0.96133 3- 8 0.00021
4- 1 0.00313 4- 2 1.36307 4- 3 0.09865 4- 4 0.00000 4- 5 0.00361 4- 6 1.46517 4- 7 0.00021 4- 8 0.96133
5- 1 0.00305 5- 2 1.36519 5- 3 1.46517 5- 4 0.00361 5- 5 0.00000 5- 6 0.10218 5- 7 0.00381 5- 8 0.00699
6- 1 1.36519 6- 2 0.00305 6- 3 0.00361 6- 4 1.46517 6- 5 0.10218 6- 6 0.00000 6- 7 0.00699 6- 8 0.00381
7- 1 0.00447 7- 2 0.00733 7- 3 0.96133 7- 4 0.00021 7- 5 0.00381 7- 6 0.00699 7- 7 0.00000 7- 8 0.00007
8- 1 0.00733 8- 2 0.00447 8- 3 0.00021 8- 4 0.96133 8- 5 0.00699 8- 6 0.00381 8- 7 0.00007 8- 8 0.00000
9- 1 0.00729 9- 2 0.00424 9- 3 0.00373 9- 4 0.00702 9- 5 0.95945 9- 6 0.00019 9- 7 0.00292 9- 8 0.00118
10- 1 0.00424 10- 2 0.00729 10- 3 0.00702 10- 4 0.00373 10- 5 0.00019 10- 6 0.95945 10- 7 0.00118 10- 8 0.00292
11- 1 0.00023 11- 2 1.06640 11- 3 0.00888 11- 4 0.00560 11- 5 0.00473 11- 6 0.00771 11- 7 0.00097 11- 8 0.00271
12- 1 1.06640 12- 2 0.00023 12- 3 0.00560 12- 4 0.00888 12- 5 0.00771 12- 6 0.00473 12- 7 0.00271 12- 8 0.00097
13- 1 0.00004 13- 2 0.00563 13- 3 0.00073 13- 4 0.00197 13- 5 0.00605 13- 6 0.00007 13- 7 0.00029 13- 8 0.00141
14- 1 0.00563 14- 2 0.00004 14- 3 0.00197 14- 4 0.00073 14- 5 0.00007 14- 6 0.00605 14- 7 0.00141 14- 8 0.00029
15- 1 0.02591 15- 2 0.00353 15- 3 0.00033 15- 4 0.04473 15- 5 0.04010 15- 6 0.00077 15- 7 0.00002 15- 8 0.00009
16- 1 0.00353 16- 2 0.02591 16- 3 0.04473 16- 4 0.00033 16- 5 0.00077 16- 6 0.04010 16- 7 0.00009 16- 8 0.00002
17- 1 0.00001 17- 2 0.00446 17- 3 0.00011 17- 4 0.00015 17- 5 0.00034 17- 6 0.00002 17- 7 0.00002 17- 8 0.00002
18- 1 0.00446 18- 2 0.00001 18- 3 0.00015 18- 4 0.00011 18- 5 0.00002 18- 6 0.00034 18- 7 0.00002 18- 8 0.00002
19- 1 0.00003 19- 2 0.01046 19- 3 0.00000 19- 4 0.00080 19- 5 0.00042 19- 6 0.00023 19- 7 0.00002 19- 8 0.00006
20- 1 0.01046 20- 2 0.00003 20- 3 0.00080 20- 4 0.00000 20- 5 0.00023 20- 6 0.00042 20- 7 0.00006 20- 8 0.00002
1- 9 0.00729 1-10 0.00424 1-11 0.00023 1-12 1.06640 1-13 0.00004 1-14 0.00563 1-15 0.02591 1-16 0.00353
2- 9 0.00424 2-10 0.00729 2-11 1.06640 2-12 0.00023 2-13 0.00563 2-14 0.00004 2-15 0.00353 2-16 0.02591
3- 9 0.00373 3-10 0.00702 3-11 0.00888 3-12 0.00560 3-13 0.00073 3-14 0.00197 3-15 0.00033 3-16 0.04473
4- 9 0.00702 4-10 0.00373 4-11 0.00560 4-12 0.00888 4-13 0.00197 4-14 0.00073 4-15 0.04473 4-16 0.00033
5- 9 0.95945 5-10 0.00019 5-11 0.00473 5-12 0.00771 5-13 0.00605 5-14 0.00007 5-15 0.04010 5-16 0.00077
6- 9 0.00019 6-10 0.95945 6-11 0.00771 6-12 0.00473 6-13 0.00007 6-14 0.00605 6-15 0.00077 6-16 0.04010
7- 9 0.00292 7-10 0.00118 7-11 0.00097 7-12 0.00271 7-13 0.00029 7-14 0.00141 7-15 0.00002 7-16 0.00009
8- 9 0.00118 8-10 0.00292 8-11 0.00271 8-12 0.00097 8-13 0.00141 8-14 0.00029 8-15 0.00009 8-16 0.00002
9- 9 0.00000 9-10 0.00008 9-11 0.00301 9-12 0.00095 9-13 0.00010 9-14 0.00004 9-15 0.00040 9-16 0.00016
10- 9 0.00008 10-10 0.00000 10-11 0.00095 10-12 0.00301 10-13 0.00004 10-14 0.00010 10-15 0.00016 10-16 0.00040
11- 9 0.00301 11-10 0.00095 11-11 0.00000 11-12 0.00044 11-13 0.95915 11-14 0.00000 11-15 1.90133 11-16 0.00003
12- 9 0.00095 12-10 0.00301 12-11 0.00044 12-12 0.00000 12-13 0.00000 12-14 0.95915 12-15 0.00003 12-16 1.90133
13- 9 0.00010 13-10 0.00004 13-11 0.95915 13-12 0.00000 13-13 0.00000 13-14 0.00000 13-15 0.00281 13-16 0.00000
14- 9 0.00004 14-10 0.00010 14-11 0.00000 14-12 0.95915 14-13 0.00000 14-14 0.00000 14-15 0.00000 14-16 0.00281
15- 9 0.00040 15-10 0.00016 15-11 1.90133 15-12 0.00003 15-13 0.00281 15-14 0.00000 15-15 0.00000 15-16 0.00895
16- 9 0.00016 16-10 0.00040 16-11 0.00003 16-12 1.90133 16-13 0.00000 16-14 0.00281 16-15 0.00895 16-16 0.00000
17- 9 0.00273 17-10 0.00002 17-11 0.00313 17-12 0.00000 17-13 0.01161 17-14 0.00000 17-15 0.96639 17-16 0.00000
18- 9 0.00002 18-10 0.00273 18-11 0.00000 18-12 0.00313 18-13 0.00000 18-14 0.01161 18-15 0.00000 18-16 0.96639
19- 9 0.00012 19-10 0.00007 19-11 0.00283 19-12 0.00000 19-13 0.00423 19-14 0.00000 19-15 0.96924 19-16 0.00000
20- 9 0.00007 20-10 0.00012 20-11 0.00000 20-12 0.00283 20-13 0.00000 20-14 0.00423 20-15 0.00000 20-16 0.96924
1-17 0.00001 1-18 0.00446 1-19 0.00003 1-20 0.01046
2-17 0.00446 2-18 0.00001 2-19 0.01046 2-20 0.00003
3-17 0.00011 3-18 0.00015 3-19 0.00000 3-20 0.00080
4-17 0.00015 4-18 0.00011 4-19 0.00080 4-20 0.00000
5-17 0.00034 5-18 0.00002 5-19 0.00042 5-20 0.00023
6-17 0.00002 6-18 0.00034 6-19 0.00023 6-20 0.00042
7-17 0.00002 7-18 0.00002 7-19 0.00002 7-20 0.00006
8-17 0.00002 8-18 0.00002 8-19 0.00006 8-20 0.00002
9-17 0.00273 9-18 0.00002 9-19 0.00012 9-20 0.00007
10-17 0.00002 10-18 0.00273 10-19 0.00007 10-20 0.00012
11-17 0.00313 11-18 0.00000 11-19 0.00283 11-20 0.00000
12-17 0.00000 12-18 0.00313 12-19 0.00000 12-20 0.00283
13-17 0.01161 13-18 0.00000 13-19 0.00423 13-20 0.00000
14-17 0.00000 14-18 0.01161 14-19 0.00000 14-20 0.00423
15-17 0.96639 15-18 0.00000 15-19 0.96924 15-20 0.00000
16-17 0.00000 16-18 0.96639 16-19 0.00000 16-20 0.96924
17-17 0.00000 17-18 0.00000 17-19 0.00520 17-20 0.00000
18-17 0.00000 18-18 0.00000 18-19 0.00000 18-20 0.00520
19-17 0.00520 19-18 0.00000 19-19 0.00000 19-20 0.00000
20-17 0.00000 20-18 0.00520 20-19 0.00000 20-20 0.00000
Large bond indices
------------------
1 C - 3 C 1.36307
1 C - 6 C 1.36519
1 C - 12 C 1.06640
2 C - 4 C 1.36307
2 C - 5 C 1.36519
2 C - 11 C 1.06640
3 C - 5 C 1.46517
3 C - 7 H 0.96133
4 C - 6 C 1.46517
4 C - 8 H 0.96133
5 C - 6 C 0.10218
5 C - 9 H 0.95945
6 C - 10 H 0.95945
11 C - 13 H 0.95915
11 C - 15 C 1.90133
12 C - 14 H 0.95915
12 C - 16 C 1.90133
15 C - 17 H 0.96639
15 C - 19 H 0.96924
16 C - 18 H 0.96639
16 C - 20 H 0.96924
Free electrons Valency
Number of Sum of + Bond indices - Bond indices
Valency Free electrons Bond indices =Mulliken charge = Net spin population
1 C 3.97306 2.03135 3.97306 6.00441 0.00000
2 C 3.97306 2.03135 3.97306 6.00441 -0.00000
3 C 3.96923 2.10747 3.96923 6.07670 -0.00000
4 C 3.96923 2.10747 3.96923 6.07670 -0.00000
5 C 3.97007 2.10706 3.97007 6.07713 -0.00000
6 C 3.97007 2.10706 3.97007 6.07713 -0.00000
7 H 0.99392 -0.07191 0.99392 0.92201 -0.00000
8 H 0.99392 -0.07191 0.99392 0.92201 -0.00000
9 H 0.99371 -0.07303 0.99371 0.92068 -0.00000
10 H 0.99371 -0.07303 0.99371 0.92068 -0.00000
11 C 3.96810 2.10823 3.96810 6.07633 0.00000
12 C 3.96810 2.10823 3.96810 6.07633 0.00000
13 H 0.99412 -0.07081 0.99412 0.92331 -0.00000
14 H 0.99412 -0.07081 0.99412 0.92331 0.00000
15 C 3.96478 2.19006 3.96478 6.15483 -0.00000
16 C 3.96478 2.19006 3.96478 6.15483 -0.00000
17 H 0.99421 -0.07032 0.99421 0.92389 -0.00000
18 H 0.99421 -0.07032 0.99421 0.92389 -0.00000
19 H 0.99371 -0.07301 0.99371 0.92070 0.00000
20 H 0.99371 -0.07301 0.99371 0.92070 -0.00000
Task times cpu: 48.0s wall: 48.5s
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 668 668 2.18e+05 4760 1.54e+05 420 0 8364
number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00
bytes total: 3.08e+07 6.60e+06 1.62e+07 3.09e+04 0.00e+00 6.69e+04
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1123200 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 54
current total bytes 0 0
maximum total bytes 61308712 22516376
maximum total K-bytes 61309 22517
maximum total M-bytes 62 23
NWChem Input Module
-------------------
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. 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, R. J. Harrison, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 48.2s wall: 50.5s
|
