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betacarotene.out.6000procs
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ARMCI configured for 1000 cluster nodes. Network protocol is 'PORTALS'.
============================== echo of input deck ==============================
start carot_ground_small
echo
#permanent_dir /dtemp/brab894
#memory stack 975 mb heap 100 mb global 600 mb noverify
#memory stack 825 mb heap 100 mb global 1650 mb noverify
memory stack 1000 mb heap 100 mb global 1650 mb noverify
geometry units angstrom
C -0.49472543 12.65908582 -0.77943278
C 0.49472543 -12.65908582 0.77943278
C 0.52183062 13.68428303 -1.31904962
C -0.52183062 -13.68428303 1.31904962
C 1.48726216 14.18070117 -0.25380153
C -1.48726216 -14.18070117 0.25380153
C 2.27767078 13.00716997 0.31160269
C -2.27767078 -13.00716997 -0.31160269
C 1.44510829 11.77887082 0.60440663
C -1.44510829 -11.77887082 -0.60440663
C 0.20674339 11.59720847 0.09753253
C -0.20674339 -11.59720847 -0.09753253
C -0.60898626 10.40290908 0.36697606
C 0.60898626 -10.40290908 -0.36697606
C -0.21757403 9.11806561 0.26763341
C 0.21757403 -9.11806561 -0.26763341
C -1.03748074 7.94689407 0.50841609
C 1.03748074 -7.94689407 -0.50841609
C -0.47903929 6.71912833 0.31685933
C 0.47903929 -6.71912833 -0.31685933
C -1.08545657 5.43410330 0.48090632
C 1.08545657 -5.43410330 -0.48090632
C -0.42733775 4.26869550 0.24892140
C 0.42733775 -4.26869550 -0.24892140
C -0.95958224 2.93943819 0.38289709
C 0.95958224 -2.93943819 -0.38289709
C -0.14209619 1.88073516 0.09739641
C 0.14209619 -1.88073516 -0.09739641
C -0.44639996 0.49089918 0.15424391
C 0.44639996 -0.49089918 -0.15424391
C -1.58034733 13.38437010 0.04556613
C 1.58034733 -13.38437010 -0.04556613
C -1.16794215 11.99427416 -1.99624657
C 1.16794215 -11.99427416 1.99624657
C 2.14200959 10.80627284 1.52033149
C -2.14200959 -10.80627284 -1.52033149
C -2.46034200 8.14574362 0.95326688
C 2.46034200 -8.14574362 -0.95326688
C -2.38816798 2.77792744 0.82835988
C 2.38816798 -2.77792744 -0.82835988
H -0.02267881 14.51721889 -1.77126771
H 1.09758809 13.21602678 -2.12353957
H 0.02267881 -14.51721889 1.77126771
H -1.09758809 -13.21602678 2.12353957
H 0.93879858 14.67599624 0.55082424
H 2.16610494 14.92802598 -0.66995319
H -0.93879858 -14.67599624 -0.55082424
H -2.16610494 -14.92802598 0.66995319
H 2.79800971 13.30732685 1.22548141
H 3.07358230 12.72411557 -0.39026171
H -2.79800971 -13.30732685 -1.22548141
H -3.07358230 -12.72411557 0.39026171
H -1.64903842 10.59600411 0.60663929
H 1.64903842 -10.59600411 -0.60663929
H 0.80035711 8.91213660 -0.04424067
H -0.80035711 -8.91213660 0.04424067
H 0.55837034 6.70321125 -0.00556223
H -0.55837034 -6.70321125 0.00556223
H -2.11779534 5.39296634 0.80198147
H 2.11779534 -5.39296634 -0.80198147
H 0.60785352 4.33118086 -0.07432483
H -0.60785352 -4.33118086 0.07432483
H 0.87018819 2.12237887 -0.21443065
H -0.87018819 -2.12237887 0.21443065
H -1.44164739 0.18748811 0.45834443
H 1.44164739 -0.18748811 -0.45834443
H -2.11131450 14.10504358 -0.58043449
H -1.15178422 13.91969711 0.89223574
H -2.32079220 12.68753038 0.43903379
H 1.15178422 -13.91969711 -0.89223574
H 2.11131450 -14.10504358 0.58043449
H 2.32079220 -12.68753038 -0.43903379
H -0.44649154 11.41568234 -2.57484021
H -1.59175257 12.75891558 -2.65098810
H -1.97405440 11.32180249 -1.70501282
H 1.97405440 -11.32180249 1.70501282
H 1.59175257 -12.75891558 2.65098810
H 0.44649154 -11.41568234 2.57484021
H 1.47621560 10.04999815 1.92458179
H 2.60191738 11.34410209 2.35346193
H 2.95760151 10.29019936 1.00285128
H -2.60191738 -11.34410209 -2.35346193
H -1.47621560 -10.04999815 -1.92458179
H -2.95760151 -10.29019936 -1.00285128
H -2.98042708 7.20705123 1.11954480
H -3.02607440 8.71068800 0.20827905
H -2.50079199 8.71864188 1.88258950
H 3.02607440 -8.71068800 -0.20827905
H 2.98042708 -7.20705123 -1.11954480
H 2.50079199 -8.71864188 -1.88258950
H -3.07024495 3.27146071 0.13213729
H -2.54389683 3.23797695 1.80689120
H -2.68713449 1.73668840 0.90165500
H 2.68713449 -1.73668840 -0.90165500
H 2.54389683 -3.23797695 -1.80689120
H 3.07024495 -3.27146071 -0.13213729
end
basis spherical
* library 6-31g
end
scf
thresh 1.0e-8
tol2e 1.0e-12
singlet
rhf
maxiter 200
end
tce
freeze core 40
#tilesize 25
#tilesize 30
tilesize 24
diis 0
#tilesize 18
thresh 1.0d-5
maxiter 100
bwccsd
targetsym ag
end
mrccdata
improvetiling
#subgroups 3200
subgroups 1200
#subgroups 1600#for 48k
bwcorr
rootmucilage 1.0
cas 4 4
end
set tce:icrun t
task tce energy
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
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 = nid06716
program = ./nwchem
date = Wed Oct 19 17:53:23 2011
compiled = Fri_Oct_14_14:58:47_2011
source = /tmp/work/apra/project-mrcc
nwchem branch = Development
input = nwchem.nw
prefix = carot_ground_small.
data base = ./carot_ground_small.db
status = startup
nproc = 6000
time left = -1s
Memory information
------------------
heap = 13107201 doubles = 100.0 Mbytes
stack = 131072001 doubles = 1000.0 Mbytes
global = 216268800 doubles = 1650.0 Mbytes (distinct from heap & stack)
total = 360448002 doubles = 2750.0 Mbytes
verify = no
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
CI 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 -0.49479387 -12.65908029 0.77947920
2 C 6.0000 0.49479387 12.65908029 -0.77947920
3 C 6.0000 0.52172061 -13.68427469 1.31917967
4 C 6.0000 -0.52172061 13.68427469 -1.31917967
5 C 6.0000 1.48723230 -14.18070061 0.25400786
6 C 6.0000 -1.48723230 14.18070061 -0.25400786
7 C 6.0000 2.27768454 -13.00717375 -0.31134438
8 C 6.0000 -2.27768454 13.00717375 0.31134438
9 C 6.0000 1.44514511 -11.77887591 -0.60421939
10 C 6.0000 -1.44514511 11.77887591 0.60421939
11 C 6.0000 0.20674204 -11.59720927 -0.09744011
12 C 6.0000 -0.20674204 11.59720927 0.09744011
13 C 6.0000 -0.60896634 -10.40291105 -0.36695321
14 C 6.0000 0.60896634 10.40291105 0.36695321
15 C 6.0000 -0.21756066 -9.11806722 -0.26758948
16 C 6.0000 0.21756066 9.11806722 0.26758948
17 C 6.0000 -1.03744828 -7.94689666 -0.50844190
18 C 6.0000 1.03744828 7.94689666 0.50844190
19 C 6.0000 -0.47902039 -6.71913007 -0.31685105
20 C 6.0000 0.47902039 6.71913007 0.31685105
21 C 6.0000 -1.08542430 -5.43410567 -0.48095239
22 C 6.0000 1.08542430 5.43410567 0.48095239
23 C 6.0000 -0.42732214 -4.26869683 -0.24892544
24 C 6.0000 0.42732214 4.26869683 0.24892544
25 C 6.0000 -0.95955550 -2.93944000 -0.38295016
26 C 6.0000 0.95955550 2.93944000 0.38295016
27 C 6.0000 -0.14209024 -1.88073570 -0.09739470
28 C 6.0000 0.14209024 1.88073570 0.09739470
29 C 6.0000 -0.44638867 -0.49089987 -0.15427440
30 C 6.0000 0.44638867 0.49089987 0.15427440
31 C 6.0000 -1.58035395 -13.38436921 -0.04559697
32 C 6.0000 1.58035395 13.38436921 0.04559697
33 C 6.0000 -1.16810208 -11.99426006 1.99623769
34 C 6.0000 1.16810208 11.99426006 -1.99623769
35 C 6.0000 2.14211638 -10.80628452 -1.52009801
36 C 6.0000 -2.14211638 10.80628452 1.52009801
37 C 6.0000 -2.46027606 -8.14574808 -0.95339893
38 C 6.0000 2.46027606 8.14574808 0.95339893
39 C 6.0000 -2.38810744 -2.77793113 -0.82852202
40 C 6.0000 2.38810744 2.77793113 0.82852202
41 H 1.0000 -0.02282363 -14.51720714 1.77136212
42 H 1.0000 1.09741762 -13.21601354 2.12371005
43 H 1.0000 0.02282363 14.51720714 -1.77136212
44 H 1.0000 -1.09741762 13.21601354 -2.12371005
45 H 1.0000 0.93882918 -14.67600059 -0.55065609
46 H 1.0000 2.16604306 -14.92802317 0.67021578
47 H 1.0000 -0.93882918 14.67600059 0.55065609
48 H 1.0000 -2.16604306 14.92802317 -0.67021578
49 H 1.0000 2.79809233 -13.30733707 -1.22518178
50 H 1.0000 3.07354322 -12.72411530 0.39057831
51 H 1.0000 -2.79809233 13.30733707 1.22518178
52 H 1.0000 -3.07354322 12.72411530 -0.39057831
53 H 1.0000 -1.64900053 -10.59600689 -0.60669379
54 H 1.0000 1.64900053 10.59600689 0.60669379
55 H 1.0000 0.80034706 -8.91213691 0.04436018
56 H 1.0000 -0.80034706 8.91213691 -0.04436018
57 H 1.0000 0.55836488 -6.70321163 0.00564883
58 H 1.0000 -0.55836488 6.70321163 -0.00564883
59 H 1.0000 -2.11773877 -5.39297006 -0.80210585
60 H 1.0000 2.11773877 5.39297006 0.80210585
61 H 1.0000 0.60784464 -4.33118082 0.07439946
62 H 1.0000 -0.60784464 4.33118082 -0.07439946
63 H 1.0000 0.87017038 -2.12237810 0.21451048
64 H 1.0000 -0.87017038 2.12237810 -0.21451048
65 H 1.0000 -1.44161288 -0.18749006 -0.45845217
66 H 1.0000 1.44161288 0.18749006 0.45845217
67 H 1.0000 -2.11136898 -14.10503815 0.58036828
68 H 1.0000 -1.15172724 -13.91970215 -0.89223064
69 H 1.0000 -2.32076855 -12.68753154 -0.43912522
70 H 1.0000 1.15172724 13.91970215 0.89223064
71 H 1.0000 2.11136898 14.10503815 -0.58036828
72 H 1.0000 2.32076855 12.68753154 0.43912522
73 H 1.0000 -0.44669477 -11.41566495 2.57488204
74 H 1.0000 -1.59196256 -12.75889683 2.65095225
75 H 1.0000 -1.97419180 -11.32178972 1.70493855
76 H 1.0000 1.97419180 11.32178972 -1.70493855
77 H 1.0000 1.59196256 12.75889683 -2.65095225
78 H 1.0000 0.44669477 11.41566495 -2.57488204
79 H 1.0000 1.47635352 -10.05001200 -1.92440364
80 H 1.0000 2.60208675 -11.34411963 -2.35319012
81 H 1.0000 2.95766957 -10.29020822 -1.00255956
82 H 1.0000 -2.60208675 11.34411963 2.35319012
83 H 1.0000 -1.47635352 10.05001200 1.92440364
84 H 1.0000 -2.95766957 10.29020822 1.00255956
85 H 1.0000 -2.98034786 -7.20705640 -1.11972238
86 H 1.0000 -3.02606520 -8.71068710 -0.20845013
87 H 1.0000 -2.50065623 -8.71865247 -1.88272081
88 H 1.0000 3.02606520 8.71068710 0.20845013
89 H 1.0000 2.98034786 7.20705640 1.11972238
90 H 1.0000 2.50065623 8.71865247 1.88272081
91 H 1.0000 -3.07023741 -3.27145928 -0.13234772
92 H 1.0000 -2.54376267 -3.23798700 -1.80706206
93 H 1.0000 -2.68706763 -1.73669235 -0.90184663
94 H 1.0000 2.68706763 1.73669235 0.90184663
95 H 1.0000 2.54376267 3.23798700 1.80706206
96 H 1.0000 3.07023741 3.27145928 0.13234772
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 3641.6949202492
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name Ci
Group number 3
Group order 2
No. of unique centers 48
Symmetry unique atoms
1 3 5 7 9 11 13 15 17 19 21 23 25 27 29
31 33 35 37 39 41 42 45 46 49 50 53 55 57 59
61 63 65 67 68 69 73 74 75 79 80 81 85 86 87
91 92 93
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 3 1.54130
2 Stretch 1 11 1.54554
3 Stretch 1 31 1.54442
4 Stretch 1 33 1.54137
5 Stretch 2 4 1.54130
6 Stretch 2 12 1.54554
7 Stretch 2 32 1.54442
8 Stretch 2 34 1.54137
9 Stretch 3 5 1.52093
10 Stretch 3 41 1.09306
11 Stretch 3 42 1.09452
12 Stretch 4 6 1.52093
13 Stretch 4 43 1.09306
14 Stretch 4 44 1.09452
15 Stretch 5 7 1.52368
16 Stretch 5 45 1.09250
17 Stretch 5 46 1.09202
18 Stretch 6 8 1.52368
19 Stretch 6 47 1.09250
20 Stretch 6 48 1.09202
21 Stretch 7 9 1.51249
22 Stretch 7 49 1.09363
23 Stretch 7 50 1.09828
24 Stretch 8 10 1.51249
25 Stretch 8 51 1.09363
26 Stretch 8 52 1.09828
27 Stretch 9 11 1.35036
28 Stretch 9 35 1.50683
29 Stretch 10 12 1.35036
30 Stretch 10 36 1.50683
31 Stretch 11 13 1.47118
32 Stretch 12 14 1.47118
33 Stretch 13 15 1.34681
34 Stretch 13 53 1.08463
35 Stretch 14 16 1.34681
36 Stretch 14 54 1.08463
37 Stretch 15 17 1.44978
38 Stretch 15 55 1.08437
39 Stretch 16 18 1.44978
40 Stretch 16 56 1.08437
41 Stretch 17 19 1.36234
42 Stretch 17 37 1.50398
43 Stretch 18 20 1.36234
44 Stretch 18 38 1.50398
45 Stretch 19 21 1.43036
46 Stretch 19 57 1.08647
47 Stretch 20 22 1.43036
48 Stretch 20 58 1.08647
49 Stretch 21 23 1.35835
50 Stretch 21 59 1.08190
51 Stretch 22 24 1.35835
52 Stretch 22 60 1.08190
53 Stretch 23 25 1.43811
54 Stretch 23 61 1.08628
55 Stretch 24 26 1.43811
56 Stretch 24 62 1.08628
57 Stretch 25 27 1.36772
58 Stretch 25 39 1.50512
59 Stretch 26 28 1.36772
60 Stretch 26 40 1.50512
61 Stretch 27 29 1.42389
62 Stretch 27 63 1.08644
63 Stretch 28 30 1.42389
64 Stretch 28 64 1.08644
65 Stretch 29 30 1.36242
66 Stretch 29 65 1.08400
67 Stretch 30 66 1.08400
68 Stretch 31 67 1.09232
69 Stretch 31 68 1.08954
70 Stretch 31 69 1.09026
71 Stretch 32 70 1.08954
72 Stretch 32 71 1.09232
73 Stretch 32 72 1.09026
74 Stretch 33 73 1.09088
75 Stretch 33 74 1.09224
76 Stretch 33 75 1.08943
77 Stretch 34 76 1.08943
78 Stretch 34 77 1.09224
79 Stretch 34 78 1.09088
80 Stretch 35 79 1.08566
81 Stretch 35 80 1.09311
82 Stretch 35 81 1.09513
83 Stretch 36 82 1.09311
84 Stretch 36 83 1.08566
85 Stretch 36 84 1.09513
86 Stretch 37 85 1.08595
87 Stretch 37 86 1.09280
88 Stretch 37 87 1.09247
89 Stretch 38 88 1.09280
90 Stretch 38 89 1.08595
91 Stretch 38 90 1.09247
92 Stretch 39 91 1.09249
93 Stretch 39 92 1.09244
94 Stretch 39 93 1.08579
95 Stretch 40 94 1.08579
96 Stretch 40 95 1.09244
97 Stretch 40 96 1.09249
98 Bend 1 3 5 112.98827
99 Bend 1 3 41 108.85367
100 Bend 1 3 42 108.64568
101 Bend 1 11 9 122.46471
102 Bend 1 11 13 114.20584
103 Bend 1 31 67 110.20549
104 Bend 1 31 68 111.67560
105 Bend 1 31 69 111.71689
106 Bend 1 33 73 111.01537
107 Bend 1 33 74 109.92276
108 Bend 1 33 75 112.23326
109 Bend 2 4 6 112.98827
110 Bend 2 4 43 108.85367
111 Bend 2 4 44 108.64568
112 Bend 2 12 10 122.46471
113 Bend 2 12 14 114.20584
114 Bend 2 32 70 111.67560
115 Bend 2 32 71 110.20549
116 Bend 2 32 72 111.71689
117 Bend 2 34 76 112.23326
118 Bend 2 34 77 109.92276
119 Bend 2 34 78 111.01537
120 Bend 3 1 11 110.87359
121 Bend 3 1 31 109.77143
122 Bend 3 1 33 107.37160
123 Bend 3 5 7 109.74276
124 Bend 3 5 45 110.19051
125 Bend 3 5 46 110.55163
126 Bend 4 2 12 110.87359
127 Bend 4 2 32 109.77143
128 Bend 4 2 34 107.37160
129 Bend 4 6 8 109.74276
130 Bend 4 6 47 110.19051
131 Bend 4 6 48 110.55163
132 Bend 5 3 41 110.93176
133 Bend 5 3 42 108.69483
134 Bend 5 7 9 114.31587
135 Bend 5 7 49 110.21333
136 Bend 5 7 50 109.71197
137 Bend 6 4 43 110.93176
138 Bend 6 4 44 108.69483
139 Bend 6 8 10 114.31587
140 Bend 6 8 51 110.21333
141 Bend 6 8 52 109.71197
142 Bend 7 5 45 109.65178
143 Bend 7 5 46 110.24412
144 Bend 7 9 11 122.77840
145 Bend 7 9 35 112.78481
146 Bend 8 6 47 109.65178
147 Bend 8 6 48 110.24412
148 Bend 8 10 12 122.77840
149 Bend 8 10 36 112.78481
150 Bend 9 7 49 108.84580
151 Bend 9 7 50 108.25998
152 Bend 9 11 13 123.29506
153 Bend 9 35 79 113.09988
154 Bend 9 35 80 109.89466
155 Bend 9 35 81 111.18521
156 Bend 10 8 51 108.84580
157 Bend 10 8 52 108.25998
158 Bend 10 12 14 123.29506
159 Bend 10 36 82 109.89466
160 Bend 10 36 83 113.09988
161 Bend 10 36 84 111.18521
162 Bend 11 1 31 109.79080
163 Bend 11 1 33 110.47715
164 Bend 11 9 35 124.43478
165 Bend 11 13 15 126.85530
166 Bend 11 13 53 115.31718
167 Bend 12 2 32 109.79080
168 Bend 12 2 34 110.47715
169 Bend 12 10 36 124.43478
170 Bend 12 14 16 126.85530
171 Bend 12 14 54 115.31718
172 Bend 13 15 17 126.44498
173 Bend 13 15 55 118.37235
174 Bend 14 16 18 126.44498
175 Bend 14 16 56 118.37235
176 Bend 15 13 53 117.69802
177 Bend 15 17 19 118.21978
178 Bend 15 17 37 118.51253
179 Bend 16 14 54 117.69802
180 Bend 16 18 20 118.21978
181 Bend 16 18 38 118.51253
182 Bend 17 15 55 115.16607
183 Bend 17 19 21 128.29672
184 Bend 17 19 57 116.50865
185 Bend 17 37 85 112.58747
186 Bend 17 37 86 110.88391
187 Bend 17 37 87 110.85315
188 Bend 18 16 56 115.16607
189 Bend 18 20 22 128.29672
190 Bend 18 20 58 116.50865
191 Bend 18 38 88 110.88391
192 Bend 18 38 89 112.58747
193 Bend 18 38 90 110.85315
194 Bend 19 17 37 123.26753
195 Bend 19 21 23 123.07842
196 Bend 19 21 59 118.21196
197 Bend 20 18 38 123.26753
198 Bend 20 22 24 123.07842
199 Bend 20 22 60 118.21196
200 Bend 21 19 57 115.19418
201 Bend 21 23 25 126.71217
202 Bend 21 23 61 117.59247
203 Bend 22 20 58 115.19418
204 Bend 22 24 26 126.71217
205 Bend 22 24 62 117.59247
206 Bend 23 21 59 118.70934
207 Bend 23 25 27 118.34766
208 Bend 23 25 39 118.55742
209 Bend 24 22 60 118.70934
210 Bend 24 26 28 118.34766
211 Bend 24 26 40 118.55742
212 Bend 25 23 61 115.69515
213 Bend 25 27 29 128.27827
214 Bend 25 27 63 116.40111
215 Bend 25 39 91 110.82395
216 Bend 25 39 92 110.80688
217 Bend 25 39 93 112.59588
218 Bend 26 24 62 115.69515
219 Bend 26 28 30 128.27827
220 Bend 26 28 64 116.40111
221 Bend 26 40 94 112.59588
222 Bend 26 40 95 110.80688
223 Bend 26 40 96 110.82395
224 Bend 27 25 39 123.09488
225 Bend 27 29 30 123.66288
226 Bend 27 29 65 118.72589
227 Bend 28 26 40 123.09488
228 Bend 28 30 29 123.66288
229 Bend 28 30 66 118.72589
230 Bend 29 27 63 115.32058
231 Bend 29 30 66 117.61122
232 Bend 30 28 64 115.32058
233 Bend 30 29 65 117.61122
234 Bend 31 1 33 108.49583
235 Bend 32 2 34 108.49583
236 Bend 41 3 42 106.49705
237 Bend 43 4 44 106.49705
238 Bend 45 5 46 106.40898
239 Bend 47 6 48 106.40898
240 Bend 49 7 50 105.06754
241 Bend 51 8 52 105.06754
242 Bend 67 31 68 108.20274
243 Bend 67 31 69 107.36072
244 Bend 68 31 69 107.50133
245 Bend 70 32 71 108.20274
246 Bend 70 32 72 107.50133
247 Bend 71 32 72 107.36072
248 Bend 73 33 74 108.05813
249 Bend 73 33 75 107.68302
250 Bend 74 33 75 107.77438
251 Bend 76 34 77 107.77438
252 Bend 76 34 78 107.68302
253 Bend 77 34 78 108.05813
254 Bend 79 35 80 108.47961
255 Bend 79 35 81 107.72221
256 Bend 80 35 81 106.18069
257 Bend 82 36 83 108.47961
258 Bend 82 36 84 106.18069
259 Bend 83 36 84 107.72221
260 Bend 85 37 86 107.65696
261 Bend 85 37 87 107.77699
262 Bend 86 37 87 106.83671
263 Bend 88 38 89 107.65696
264 Bend 88 38 90 106.83671
265 Bend 89 38 90 107.77699
266 Bend 91 39 92 106.95324
267 Bend 91 39 93 107.71780
268 Bend 92 39 93 107.70569
269 Bend 94 40 95 107.70569
270 Bend 94 40 96 107.71780
271 Bend 95 40 96 106.95324
272 Torsion 1 3 5 7 60.09444
273 Torsion 1 3 5 45 -60.74803
274 Torsion 1 3 5 46 -178.09098
275 Torsion 1 11 9 7 -2.71053
276 Torsion 1 11 9 35 176.73612
277 Torsion 1 11 13 15 133.19844
278 Torsion 1 11 13 53 -42.53972
279 Torsion 2 4 6 8 -60.09444
280 Torsion 2 4 6 47 60.74803
281 Torsion 2 4 6 48 178.09098
282 Torsion 2 12 10 8 2.71053
283 Torsion 2 12 10 36 -176.73612
284 Torsion 2 12 14 16 -133.19844
285 Torsion 2 12 14 54 42.53972
286 Torsion 3 1 11 9 16.93316
287 Torsion 3 1 11 13 -165.13553
288 Torsion 3 1 31 67 60.43723
289 Torsion 3 1 31 68 -59.85901
290 Torsion 3 1 31 69 179.70096
291 Torsion 3 1 33 73 65.02491
292 Torsion 3 1 33 74 -54.47676
293 Torsion 3 1 33 75 -174.40657
294 Torsion 3 5 7 9 -43.90520
295 Torsion 3 5 7 49 -166.86831
296 Torsion 3 5 7 50 77.90626
297 Torsion 4 2 12 10 -16.93316
298 Torsion 4 2 12 14 165.13553
299 Torsion 4 2 32 70 59.85901
300 Torsion 4 2 32 71 -60.43723
301 Torsion 4 2 32 72 -179.70096
302 Torsion 4 2 34 76 174.40657
303 Torsion 4 2 34 77 54.47676
304 Torsion 4 2 34 78 -65.02491
305 Torsion 4 6 8 10 43.90520
306 Torsion 4 6 8 51 166.86831
307 Torsion 4 6 8 52 -77.90626
308 Torsion 5 3 1 11 -45.73165
309 Torsion 5 3 1 31 75.74452
310 Torsion 5 3 1 33 -166.50181
311 Torsion 5 7 9 11 16.58021
312 Torsion 5 7 9 35 -162.92478
313 Torsion 6 4 2 12 45.73165
314 Torsion 6 4 2 32 -75.74452
315 Torsion 6 4 2 34 166.50181
316 Torsion 6 8 10 12 -16.58021
317 Torsion 6 8 10 36 162.92478
318 Torsion 7 5 3 41 -177.35115
319 Torsion 7 5 3 42 -60.58217
320 Torsion 7 9 11 13 179.54689
321 Torsion 7 9 35 79 166.16431
322 Torsion 7 9 35 80 44.77671
323 Torsion 7 9 35 81 -72.48750
324 Torsion 8 6 4 43 177.35115
325 Torsion 8 6 4 44 60.58217
326 Torsion 8 10 12 14 -179.54689
327 Torsion 8 10 36 82 -44.77671
328 Torsion 8 10 36 83 -166.16431
329 Torsion 8 10 36 84 72.48750
330 Torsion 9 7 5 45 77.26214
331 Torsion 9 7 5 46 -165.90344
332 Torsion 9 11 1 31 -104.53163
333 Torsion 9 11 1 33 135.84704
334 Torsion 9 11 13 15 -48.88972
335 Torsion 9 11 13 53 135.37212
336 Torsion 10 8 6 47 -77.26214
337 Torsion 10 8 6 48 165.90344
338 Torsion 10 12 2 32 104.53163
339 Torsion 10 12 2 34 -135.84704
340 Torsion 10 12 14 16 48.88972
341 Torsion 10 12 14 54 -135.37212
342 Torsion 11 1 3 41 -169.43830
343 Torsion 11 1 3 42 74.97294
344 Torsion 11 1 31 67 -177.43947
345 Torsion 11 1 31 68 62.26429
346 Torsion 11 1 31 69 -58.17574
347 Torsion 11 1 33 73 -55.99528
348 Torsion 11 1 33 74 -175.49695
349 Torsion 11 1 33 75 64.57324
350 Torsion 11 9 7 49 140.28089
351 Torsion 11 9 7 50 -106.02433
352 Torsion 11 9 35 79 -13.33108
353 Torsion 11 9 35 80 -134.71868
354 Torsion 11 9 35 81 108.01711
355 Torsion 11 13 15 17 -178.61120
356 Torsion 11 13 15 55 -0.17112
357 Torsion 12 2 4 43 169.43830
358 Torsion 12 2 4 44 -74.97294
359 Torsion 12 2 32 70 -62.26429
360 Torsion 12 2 32 71 177.43947
361 Torsion 12 2 32 72 58.17574
362 Torsion 12 2 34 76 -64.57324
363 Torsion 12 2 34 77 175.49695
364 Torsion 12 2 34 78 55.99528
365 Torsion 12 10 8 51 -140.28089
366 Torsion 12 10 8 52 106.02433
367 Torsion 12 10 36 82 134.71868
368 Torsion 12 10 36 83 13.33108
369 Torsion 12 10 36 84 -108.01711
370 Torsion 12 14 16 18 178.61120
371 Torsion 12 14 16 56 0.17112
372 Torsion 13 11 1 31 73.39969
373 Torsion 13 11 1 33 -46.22164
374 Torsion 13 11 9 35 -1.00645
375 Torsion 13 15 17 19 177.94602
376 Torsion 13 15 17 37 -1.91491
377 Torsion 14 12 2 32 -73.39969
378 Torsion 14 12 2 34 46.22164
379 Torsion 14 12 10 36 1.00645
380 Torsion 14 16 18 20 -177.94602
381 Torsion 14 16 18 38 1.91491
382 Torsion 15 17 19 21 -179.59372
383 Torsion 15 17 19 57 0.14702
384 Torsion 15 17 37 85 -179.13169
385 Torsion 15 17 37 86 60.18195
386 Torsion 15 17 37 87 -58.31298
387 Torsion 16 18 20 22 179.59372
388 Torsion 16 18 20 58 -0.14702
389 Torsion 16 18 38 88 -60.18195
390 Torsion 16 18 38 89 179.13169
391 Torsion 16 18 38 90 58.31298
392 Torsion 17 15 13 53 -2.96246
393 Torsion 17 19 21 23 179.47232
394 Torsion 17 19 21 59 -0.33127
395 Torsion 18 16 14 54 2.96246
396 Torsion 18 20 22 24 -179.47232
397 Torsion 18 20 22 60 0.33127
398 Torsion 19 17 15 55 -0.53750
399 Torsion 19 17 37 85 1.01487
400 Torsion 19 17 37 86 -119.67150
401 Torsion 19 17 37 87 121.83358
402 Torsion 19 21 23 25 -179.72696
403 Torsion 19 21 23 61 0.09679
404 Torsion 20 18 16 56 0.53750
405 Torsion 20 18 38 88 119.67150
406 Torsion 20 18 38 89 -1.01487
407 Torsion 20 18 38 90 -121.83358
408 Torsion 20 22 24 26 179.72696
409 Torsion 20 22 24 62 -0.09679
410 Torsion 21 19 17 37 0.26013
411 Torsion 21 23 25 27 179.70361
412 Torsion 21 23 25 39 -0.22487
413 Torsion 22 20 18 38 -0.26013
414 Torsion 22 24 26 28 -179.70361
415 Torsion 22 24 26 40 0.22487
416 Torsion 23 21 19 57 -0.27129
417 Torsion 23 25 27 29 -179.82630
418 Torsion 23 25 27 63 0.09991
419 Torsion 23 25 39 91 59.57015
420 Torsion 23 25 39 92 -59.00206
421 Torsion 23 25 39 93 -179.70212
422 Torsion 24 22 20 58 0.27129
423 Torsion 24 26 28 30 179.82630
424 Torsion 24 26 28 64 -0.09991
425 Torsion 24 26 40 94 179.70212
426 Torsion 24 26 40 95 59.00206
427 Torsion 24 26 40 96 -59.57015
428 Torsion 25 23 21 59 0.07570
429 Torsion 25 27 29 30 179.92685
430 Torsion 25 27 29 65 -0.03665
431 Torsion 26 24 22 60 -0.07570
432 Torsion 26 28 30 29 -179.92685
433 Torsion 26 28 30 66 0.03665
434 Torsion 27 25 23 61 -0.12304
435 Torsion 27 25 39 91 -120.35472
436 Torsion 27 25 39 92 121.07307
437 Torsion 27 25 39 93 0.37301
438 Torsion 27 29 30 28 180.00000
439 Torsion 27 29 30 66 0.03612
440 Torsion 28 26 24 62 0.12304
441 Torsion 28 26 40 94 -0.37301
442 Torsion 28 26 40 95 -121.07307
443 Torsion 28 26 40 96 120.35472
444 Torsion 28 30 29 65 -0.03612
445 Torsion 29 27 25 39 0.09872
446 Torsion 29 30 28 64 0.00000
447 Torsion 30 28 26 40 -0.09872
448 Torsion 30 29 27 63 0.00000
449 Torsion 31 1 3 41 -47.96214
450 Torsion 31 1 3 42 -163.55089
451 Torsion 31 1 33 73 -176.39489
452 Torsion 31 1 33 74 64.10343
453 Torsion 31 1 33 75 -55.82638
454 Torsion 32 2 4 43 47.96214
455 Torsion 32 2 4 44 163.55089
456 Torsion 32 2 34 76 55.82638
457 Torsion 32 2 34 77 -64.10343
458 Torsion 32 2 34 78 176.39489
459 Torsion 33 1 3 41 69.79154
460 Torsion 33 1 3 42 -45.79722
461 Torsion 33 1 31 67 -56.61457
462 Torsion 33 1 31 68 -176.91082
463 Torsion 33 1 31 69 62.64915
464 Torsion 34 2 4 43 -69.79154
465 Torsion 34 2 4 44 45.79722
466 Torsion 34 2 32 70 176.91082
467 Torsion 34 2 32 71 56.61457
468 Torsion 34 2 32 72 -62.64915
469 Torsion 35 9 7 49 -39.22410
470 Torsion 35 9 7 50 74.47068
471 Torsion 36 10 8 51 39.22410
472 Torsion 36 10 8 52 -74.47068
473 Torsion 37 17 15 55 179.60157
474 Torsion 37 17 19 57 -179.99913
475 Torsion 38 18 16 56 -179.60157
476 Torsion 38 18 20 58 179.99913
477 Torsion 39 25 23 61 179.94848
478 Torsion 39 25 27 63 -179.97508
479 Torsion 40 26 24 62 -179.94848
480 Torsion 40 26 28 64 179.97508
481 Torsion 41 3 5 45 61.80638
482 Torsion 41 3 5 46 -55.53657
483 Torsion 42 3 5 45 178.57537
484 Torsion 42 3 5 46 61.23241
485 Torsion 43 4 6 47 -61.80638
486 Torsion 43 4 6 48 55.53657
487 Torsion 44 4 6 47 -178.57537
488 Torsion 44 4 6 48 -61.23241
489 Torsion 45 5 7 49 -45.70097
490 Torsion 45 5 7 50 -160.92639
491 Torsion 46 5 7 49 71.13345
492 Torsion 46 5 7 50 -44.09198
493 Torsion 47 6 8 51 45.70097
494 Torsion 47 6 8 52 160.92639
495 Torsion 48 6 8 51 -71.13345
496 Torsion 48 6 8 52 44.09198
497 Torsion 53 13 15 55 175.47761
498 Torsion 54 14 16 56 -175.47761
499 Torsion 57 19 21 59 179.92513
500 Torsion 58 20 22 60 -179.92513
501 Torsion 59 21 23 61 179.89944
502 Torsion 60 22 24 62 -179.89944
503 Torsion 63 27 29 65 -179.96353
504 Torsion 64 28 30 66 179.96353
505 Torsion 65 29 30 66 180.00000
XYZ format geometry
-------------------
96
geometry
C -0.49479387 -12.65908029 0.77947920
C 0.49479387 12.65908029 -0.77947920
C 0.52172061 -13.68427469 1.31917967
C -0.52172061 13.68427469 -1.31917967
C 1.48723230 -14.18070061 0.25400786
C -1.48723230 14.18070061 -0.25400786
C 2.27768454 -13.00717375 -0.31134438
C -2.27768454 13.00717375 0.31134438
C 1.44514511 -11.77887591 -0.60421939
C -1.44514511 11.77887591 0.60421939
C 0.20674204 -11.59720927 -0.09744011
C -0.20674204 11.59720927 0.09744011
C -0.60896634 -10.40291105 -0.36695321
C 0.60896634 10.40291105 0.36695321
C -0.21756066 -9.11806722 -0.26758948
C 0.21756066 9.11806722 0.26758948
C -1.03744828 -7.94689666 -0.50844190
C 1.03744828 7.94689666 0.50844190
C -0.47902039 -6.71913007 -0.31685105
C 0.47902039 6.71913007 0.31685105
C -1.08542430 -5.43410567 -0.48095239
C 1.08542430 5.43410567 0.48095239
C -0.42732214 -4.26869683 -0.24892544
C 0.42732214 4.26869683 0.24892544
C -0.95955550 -2.93944000 -0.38295016
C 0.95955550 2.93944000 0.38295016
C -0.14209024 -1.88073570 -0.09739470
C 0.14209024 1.88073570 0.09739470
C -0.44638867 -0.49089987 -0.15427440
C 0.44638867 0.49089987 0.15427440
C -1.58035395 -13.38436921 -0.04559697
C 1.58035395 13.38436921 0.04559697
C -1.16810208 -11.99426006 1.99623769
C 1.16810208 11.99426006 -1.99623769
C 2.14211638 -10.80628452 -1.52009801
C -2.14211638 10.80628452 1.52009801
C -2.46027606 -8.14574808 -0.95339893
C 2.46027606 8.14574808 0.95339893
C -2.38810744 -2.77793113 -0.82852202
C 2.38810744 2.77793113 0.82852202
H -0.02282363 -14.51720714 1.77136212
H 1.09741762 -13.21601354 2.12371005
H 0.02282363 14.51720714 -1.77136212
H -1.09741762 13.21601354 -2.12371005
H 0.93882918 -14.67600059 -0.55065609
H 2.16604306 -14.92802317 0.67021578
H -0.93882918 14.67600059 0.55065609
H -2.16604306 14.92802317 -0.67021578
H 2.79809233 -13.30733707 -1.22518178
H 3.07354322 -12.72411530 0.39057831
H -2.79809233 13.30733707 1.22518178
H -3.07354322 12.72411530 -0.39057831
H -1.64900053 -10.59600689 -0.60669379
H 1.64900053 10.59600689 0.60669379
H 0.80034706 -8.91213691 0.04436018
H -0.80034706 8.91213691 -0.04436018
H 0.55836488 -6.70321163 0.00564883
H -0.55836488 6.70321163 -0.00564883
H -2.11773877 -5.39297006 -0.80210585
H 2.11773877 5.39297006 0.80210585
H 0.60784464 -4.33118082 0.07439946
H -0.60784464 4.33118082 -0.07439946
H 0.87017038 -2.12237810 0.21451048
H -0.87017038 2.12237810 -0.21451048
H -1.44161288 -0.18749006 -0.45845217
H 1.44161288 0.18749006 0.45845217
H -2.11136898 -14.10503815 0.58036828
H -1.15172724 -13.91970215 -0.89223064
H -2.32076855 -12.68753154 -0.43912522
H 1.15172724 13.91970215 0.89223064
H 2.11136898 14.10503815 -0.58036828
H 2.32076855 12.68753154 0.43912522
H -0.44669477 -11.41566495 2.57488204
H -1.59196256 -12.75889683 2.65095225
H -1.97419180 -11.32178972 1.70493855
H 1.97419180 11.32178972 -1.70493855
H 1.59196256 12.75889683 -2.65095225
H 0.44669477 11.41566495 -2.57488204
H 1.47635352 -10.05001200 -1.92440364
H 2.60208675 -11.34411963 -2.35319012
H 2.95766957 -10.29020822 -1.00255956
H -2.60208675 11.34411963 2.35319012
H -1.47635352 10.05001200 1.92440364
H -2.95766957 10.29020822 1.00255956
H -2.98034786 -7.20705640 -1.11972238
H -3.02606520 -8.71068710 -0.20845013
H -2.50065623 -8.71865247 -1.88272081
H 3.02606520 8.71068710 0.20845013
H 2.98034786 7.20705640 1.11972238
H 2.50065623 8.71865247 1.88272081
H -3.07023741 -3.27145928 -0.13234772
H -2.54376267 -3.23798700 -1.80706206
H -2.68706763 -1.73669235 -0.90184663
H 2.68706763 1.73669235 0.90184663
H 2.54376267 3.23798700 1.80706206
H 3.07023741 3.27145928 0.13234772
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
3 C | 1 C | 2.91263 | 1.54130