Benchmark / test report
Container name: Singularity.NWChem-7.0.2-intel-2021b.localimage.sif
test script
#!/bin/bash
#SBATCH -J plcr-nwchem-cpu-test
#SBATCH -N 2
#SBATCH --ntasks-per-node=48
PLCR=${PLCR:-/net/pr2/plcr}
CONT=${1:-Singularity.NWChem-7.0.2-intel-2021b.localimage.sif}
echo "PLCR test: $SLURM_JOB_NAME"
echo "PLCR jobid: $SLURM_JOBID"
echo "PLCR path: $PLCR"
echo "Test performed on: "`date`
echo "Testing container: $CONT"
SHA=`dd bs=1M if=$PLCR/images/$CONT 2>/dev/null | sha256sum | cut -d' ' -f1`
echo "Container checksum: $SHA"
export I_MPI_PMI_LIBRARY=$PLCR/local/pmi2/libpmi2.so
cd $TMPDIR
wget -q 'https://nwchemgit.github.io/c240_631gs.nw'
sed -i 's+scratch_dir /scratch+scratch_dir '$TMPDIR'+' c240_631gs.nw
time srun --mpi=pmi2 --cpu-bind=cores singularity -s run -B $TMPDIR -B $I_MPI_PMI_LIBRARY -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT nwchem c240_631gs.nw
RC=$?
echo "Test completed, rc=$RC, "
test results
PLCR test: plcr-nwchem-cpu-test
PLCR jobid: 404406
PLCR path: /net/pr2/plcr
Test performed on: pon, 30 maj 2022, 11:39:48 CEST
Testing container: Singularity.NWChem-7.0.2-intel-2021b.localimage.sif
Container checksum: f15d5a4f567b9f8464b40c50cebd2e11076c54561a26349d14cccff6727a281f
testrun2
argument 1 = c240_631gs.nw
============================== echo of input deck ==============================
title "c240"
echo
start c240_dat
scratch_dir /net/pr2/scratch/people/plgklimas/slurm_jobdir/404406/tmp
memory stack 2000 mb heap 200 mb global 2000 mb noverify
geometry units angstrom noautoz
# symmetry c1
C -2.281342 4.587967 4.598389
C -2.163620 5.608307 3.610657
C -3.035400 5.630814 2.448380
C -2.598221 6.220490 1.216995
C -3.314468 5.983368 -0.007492
C -4.476868 4.028839 3.625458
C -4.205200 4.810272 2.468735
C -4.930496 4.563858 1.218552
C -4.491714 5.125992 0.012085
C -3.447052 3.781830 4.620193
C 0.158890 4.818054 5.102020
C 0.181076 5.961777 4.279022
C -0.947586 6.359512 3.557632
C -1.093765 4.176498 5.349075
C -2.306000 2.143768 6.094131
C -1.128693 2.963745 6.079330
C -3.478760 2.552400 5.362061
C -5.606659 3.143860 3.598740
C -4.514542 1.590210 5.133850
C -5.613495 1.966141 4.312393
C 2.575500 4.476532 4.583984
C 2.492889 5.511398 3.581207
C 3.308090 5.489700 2.422394
C 2.847504 6.086060 1.169830
C 3.512115 5.847488 -0.032288
C 1.295074 6.313600 3.553452
C 1.413100 4.120712 5.337097
C -5.046661 -0.794907 4.618820
C -5.996689 -0.366486 3.621780
C -6.281952 -1.177551 2.471466
C -6.721237 -0.573166 1.231200
C -6.721115 -1.326370 0.017288
C -6.335770 1.023224 3.591690
C -4.304977 0.188828 5.360260
C -3.139084 -0.212646 6.100311
C 0.081879 1.156265 7.191818
C -1.038132 0.381668 7.199600
C -2.242004 0.793808 6.564178
C 0.127670 2.411163 6.554962
C 1.376022 2.901947 6.075867
C 3.720000 3.613846 4.564987
C 4.715469 3.818283 3.572525
C 4.463913 4.636276 2.403183
C 5.154221 4.405411 1.174545
C 4.703796 5.001190 -0.053680
C -1.432159 -1.956421 6.577133
C -0.670486 -0.942596 7.229706
C -2.747894 -1.603119 6.094482
C -3.478989 -2.567642 5.369919
C -4.653976 -2.161926 4.614151
C -5.197128 -3.049683 3.633484
C -5.866226 -2.544052 2.466766
C -5.855911 -3.303268 1.231827
C -6.267044 -2.707489 0.017838
C 3.690735 2.376968 5.327179
C 2.543076 2.028885 6.067291
C 2.407074 0.684982 6.557129
C 1.191437 0.332932 7.221466
C 0.735352 -0.992142 7.238327
C 5.815781 2.895920 3.521881
C 5.106384 -1.031204 4.567413
C 6.064880 -0.636398 3.567581
C 6.291779 -1.429077 2.410324
C 6.709442 -0.811920 1.156600
C 6.670029 -1.524933 -0.042038
C 6.465179 0.748276 3.528030
C 5.785538 1.705963 4.250702
C 4.698105 1.373444 5.076614
C -2.921341 -5.753769 3.571700
C -1.487717 -5.855667 3.604904
C -0.814056 -6.373337 2.439957
C -1.521591 -6.589935 1.212067
C -0.815628 -6.809708 -0.011185
C -0.792786 -5.097672 4.590271
C -1.485077 -4.082718 5.352325
C -2.900360 -3.862656 5.117722
C -3.587784 -4.775269 4.304123
C -4.712662 -4.402771 3.588531
C 3.444565 -2.729233 5.321991
C 4.630356 -2.377792 4.561539
C 4.410477 -0.023636 5.322876
C 3.247955 -0.368011 6.066437
C 2.762085 -1.735260 6.064392
C 1.442551 -2.028824 6.561111
C 0.640442 -5.132553 4.589569
C 1.380905 -4.153290 5.334854
C 0.702087 -3.152420 6.076965
C -0.757339 -3.118744 6.084885
C 2.800186 -3.994095 5.084030
C 3.450073 -4.936371 4.267776
C 1.306732 -5.928940 3.596436
C 0.622620 -6.397705 2.441010
C 1.336914 -6.618240 1.192703
C 0.644928 -6.807007 -0.008987
C 2.748398 -5.885086 3.554871
C 5.132614 -3.274719 3.574570
C 5.831253 -2.789703 2.405655
C 5.815720 -3.527924 1.179398
C 6.233582 -2.920303 -0.049622
C 4.591705 -4.604752 3.537811
C -0.536224 6.964478 2.354218
C 0.865067 6.926071 2.338135
C -1.295303 6.826416 1.124420
C -0.615600 6.915833 -0.126144
C 1.558655 6.737503 1.117233
C 0.841339 6.865524 -0.143723
C -6.798706 1.610200 2.390091
C -6.335495 2.932495 2.383636
C -6.904129 0.850052 1.160095
C -6.788712 1.533768 -0.095245
C -5.947433 3.545502 1.160583
C -6.294678 2.900757 -0.100662
C -3.622513 -6.001526 2.374680
C -4.738495 -5.151596 2.377151
C -2.937469 -6.324844 1.140594
C -3.552536 -5.997055 -0.107941
C -5.204193 -4.585709 1.156250
C -4.703308 -5.107895 -0.102310
C 4.608597 -5.347473 2.340088
C 3.449066 -6.142365 2.339508
C 5.127106 -4.795273 1.103149
C 4.622421 -5.273941 -0.141754
C 2.765274 -6.401215 1.122559
C 3.411179 -6.087860 -0.141541
C 6.517166 2.688507 2.318253
C 6.914017 1.340561 2.308716
C 6.145111 3.358047 1.084030
C 6.432526 2.735504 -0.162582
C 6.938019 0.615250 1.091568
C 6.828200 1.329849 -0.172058
C -3.455124 6.047440 -2.451965
C -4.575836 5.227280 -2.436646
C -5.061386 4.679428 -1.252472
C -2.749603 6.367615 -1.258362
C -2.818665 5.899277 -3.670929
C -4.682037 4.552826 -3.662720
C -3.557434 4.928391 -4.437302
C -6.875809 -1.431961 -2.431549
C -6.450317 -2.769424 -2.431427
C -6.032990 -3.397964 -1.228561
C -6.935455 -0.663528 -1.239548
C -6.525100 -0.876144 -3.653915
C -5.825485 -3.088028 -3.681732
C -5.831146 -1.887300 -4.433945
C -4.470474 -4.850616 -2.595810
C -3.319061 -5.720184 -2.600555
C -2.856995 -6.265854 -1.341095
C -5.131378 -4.527283 -1.323456
C -4.724380 -4.049622 -3.767029
C -2.440353 -5.731857 -3.768417
C -2.518555 -4.706360 -4.785233
C -5.970993 2.737595 -2.592667
C -6.449493 1.380569 -2.590363
C -6.835892 0.779312 -1.326202
C -5.871643 3.476044 -1.321472
C -5.271408 3.216843 -3.755997
C -6.182053 0.535034 -3.755081
C -5.221054 0.920914 -4.770538
C -0.758102 -6.964478 -2.451019
C 0.634155 -6.960739 -2.449203
C 1.354126 -6.790009 -1.273132
C -1.506546 -6.797913 -1.257187
C -1.195190 -6.487274 -3.668304
C 1.110840 -6.501007 -3.681808
C -0.027176 -6.147339 -4.447739
C 3.231964 -5.782028 -2.632065
C 4.421875 -4.962708 -2.636581
C 5.087051 -4.695862 -1.381500
C 2.724915 -6.302368 -1.353958
C 2.381287 -5.770859 -3.790039
C 4.692673 -4.129578 -3.808746
C 3.686279 -3.887543 -4.820602
C 6.384476 -2.905212 -2.490494
C 6.796951 -1.574600 -2.483414
C 6.858002 -0.841080 -1.309036
C 6.007751 -3.571213 -1.293045
C 5.791473 -3.173447 -3.706619
C 6.494781 -0.978134 -3.711731
C 5.813843 -1.952667 -4.479752
C 6.461014 1.259033 -2.656418
C 6.053055 2.645905 -2.653214
C 6.019531 3.360825 -1.400421
C 6.810013 0.614716 -1.381439
C 6.184235 0.455078 -3.811142
C 5.340179 3.162537 -3.820908
C 4.794952 2.279282 -4.829605
C 4.723389 5.161072 -2.496597
C 3.589966 5.971695 -2.479370
C 2.916763 6.250793 -1.298065
C 5.244339 4.590652 -1.300858
C 4.780960 4.508865 -3.714584
C 2.919205 5.865829 -3.707947
C 3.627640 4.910385 -4.482025
C 0.787903 6.515564 -2.633316
C -0.655273 6.543564 -2.619644
C -1.343689 6.722824 -1.360596
C 1.515320 6.646866 -1.359940
C 1.461395 6.007904 -3.796570
C -1.371109 6.021347 -3.783722
C -0.704391 5.234131 -4.799683
C 1.487015 4.197433 -5.560700
C 0.756012 5.231171 -4.814621
C 2.926880 3.972763 -5.329819
C 3.573654 2.674271 -5.569458
C 4.482239 -0.138321 -5.570816
C 5.236160 0.883300 -4.833100
C 4.712509 -1.580353 -5.330139
C 3.683426 -2.602142 -5.565200
C 1.292618 -4.333145 -5.553802
C 2.497345 -4.739594 -4.817734
C -0.008987 -4.988220 -5.303207
C -1.296432 -4.318054 -5.533035
C -3.681946 -2.577438 -5.526932
C -3.698471 -3.843857 -4.785553
C -4.711990 -1.546844 -5.282089
C -4.470688 -0.119995 -5.515869
C -3.550995 2.677689 -5.525055
C -4.759735 2.304413 -4.776276
C -2.889908 3.974976 -5.290649
C -1.459198 4.191818 -5.537811
C 1.459061 1.973221 -6.689713
C 0.746200 3.175430 -6.259521
C 2.828247 1.664368 -6.269196
C 0.689056 0.909729 -7.219086
C 2.366074 -0.804565 -6.693527
C 3.286438 0.249863 -6.271927
C 2.495361 -2.204208 -6.265991
C 1.117661 -0.401016 -7.221893
C 0.006531 -2.522263 -6.676620
C 1.293411 -3.075928 -6.260117
C -1.283264 -3.069443 -6.239258
C 0.004333 -1.212753 -7.212982
C -2.355179 -0.806305 -6.659775
C -2.483887 -2.196000 -6.233673
C -3.276642 0.249542 -6.226471
C -1.111603 -0.404495 -7.203903
C -1.455704 1.965561 -6.667694
C -2.816849 1.658600 -6.231796
C -0.737030 3.172806 -6.246613
C -0.688217 0.906082 -7.207108
end
BASIS cartesian
* library 6-31g*
END
dft
direct
xc pbe0
# convergence energy 1e-3 density 1e-3 gradient 1e-3
iterations 4
#smear
#convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-4
noprint "final vectors analysis" multipole inertia
end
#set quickguess t
set dft:pstat t
set dft:staticguess t
task dft energy ignore
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.2
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
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 = ac0033
program = nwchem
date = Mon May 30 11:40:16 2022
compiled = Fri_May_27_16:00:13_2022
source = /scratch/tmp/eb-_9is32ro/tmpd6djxbv6-NWChem-7.0.2
nwchem branch = 7.0.2
nwchem revision = b9985dfa
ga revision = N/A
use scalapack = T
input = c240_631gs.nw
prefix = c240_dat.
data base = ./c240_dat.db
status = startup
nproc = 96
time left = -1s
Memory information
------------------
heap = 26214398 doubles = 200.0 Mbytes
stack = 262143995 doubles = 2000.0 Mbytes
global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack)
total = 550502393 doubles = 4200.0 Mbytes
verify = no
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = /net/pr2/scratch/people/plgklimas/slurm_jobdir/404406/tmp
NWChem Input Module
-------------------
c240
----
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
C1 symmetry detected
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 2.78219831 -5.98332740 2.21056081
2 C 6.0000 2.66936501 -5.50968493 3.54977631
3 C 6.0000 1.36974476 -5.32806715 4.17379310
4 C 6.0000 1.18504085 -4.35460555 5.20984776
5 C 6.0000 -0.13518000 -3.95432565 5.61653919
6 C 6.0000 0.42185201 -6.68107885 2.35705835
7 C 6.0000 0.23259868 -5.92326202 3.54547997
8 C 6.0000 -1.11261507 -5.50931683 3.95630965
9 C 6.0000 -1.29184235 -4.54418219 4.95654942
10 C 6.0000 1.65420334 -6.58057574 1.59401085
11 C 6.0000 4.92269308 -4.71186828 1.95958220
12 C 6.0000 4.88300649 -4.44834396 3.34338136
13 C 6.0000 3.79501966 -4.84201826 4.12682234
14 C 6.0000 3.92470526 -5.56534523 1.39622420
15 C 6.0000 2.72977082 -6.35306883 -0.63065434
16 C 6.0000 3.87536807 -5.75632678 -0.00604327
17 C 6.0000 1.60777541 -6.77270729 0.17140705
18 C 6.0000 -0.73786965 -7.19965547 1.68888670
19 C 6.0000 0.36949205 -7.06979977 -0.48366896
20 C 6.0000 -0.76361446 -7.36958003 0.32256601
21 C 6.0000 6.23690987 -2.61204476 1.66196180
22 C 6.0000 5.97613277 -2.26956201 3.03965364
23 C 6.0000 5.87937849 -0.92120192 3.46442973
24 C 6.0000 5.03698889 -0.55104269 4.60023922
25 C 6.0000 4.72567828 0.78170153 4.86592815
26 C 6.0000 5.39374601 -3.28848297 3.87731997
27 C 6.0000 5.70584865 -3.82264894 1.11664323
28 C 6.0000 -1.20172497 -6.44430627 -2.32139162
29 C 6.0000 -2.31043029 -6.53737807 -1.40362441
30 C 6.0000 -3.48963976 -5.73703359 -1.58064825
31 C 6.0000 -4.30649303 -5.36273744 -0.44523405
32 C 6.0000 -5.29542481 -4.33922613 -0.56907740
33 C 6.0000 -2.05620470 -7.12390020 -0.12357114
34 C 6.0000 0.13215317 -6.70168325 -1.85012825
35 C 6.0000 1.25651583 -6.29407793 -2.64877076
36 C 6.0000 4.72699771 -5.19117365 -2.22537357
37 C 6.0000 3.63550833 -5.75609057 -2.81189342
38 C 6.0000 2.54882353 -6.26334689 -2.04721345
39 C 6.0000 4.85439448 -5.06722665 -0.82864218
40 C 6.0000 5.65769978 -4.01924210 -0.29458915
41 C 6.0000 6.73103808 -1.58180241 0.79656809
42 C 6.0000 6.94557310 -0.28313947 1.33059349
43 C 6.0000 6.38499414 0.11445765 2.60629778
44 C 6.0000 6.07959839 1.48067996 2.88833528
45 C 6.0000 5.25854219 1.84151295 4.01174003
46 C 6.0000 2.11865290 -4.97591367 -4.57253427
47 C 6.0000 3.42622604 -5.16761083 -4.03649034
48 C 6.0000 1.01862499 -5.64732587 -3.91825824
49 C 6.0000 -0.29061393 -5.39926797 -4.38102902
50 C 6.0000 -1.42914300 -5.80362939 -3.57070280
51 C 6.0000 -2.72384048 -5.27420625 -3.86786260
52 C 6.0000 -3.70025776 -5.08067036 -2.83164888
53 C 6.0000 -4.69635168 -4.03433428 -2.95234428
54 C 6.0000 -5.48074018 -3.65617231 -1.83902471
55 C 6.0000 6.69547710 -1.78399091 -0.64201299
56 C 6.0000 6.17033345 -2.97777886 -1.17600102
57 C 6.0000 5.85888588 -3.04025438 -2.57728982
58 C 6.0000 5.23895373 -4.22838098 -3.07437681
59 C 6.0000 4.42725582 -4.19576521 -4.21639329
60 C 6.0000 7.36715191 0.75425691 0.43054634
61 C 6.0000 6.00653690 0.61852836 -3.46162385
62 C 6.0000 6.26083707 1.84554238 -2.75168130
63 C 6.0000 5.45396438 2.99694429 -2.95734370
64 C 6.0000 5.25234222 3.96471856 -1.88500491
65 C 6.0000 4.25874208 4.93996201 -1.97628989
66 C 6.0000 7.04117716 1.77394710 -1.54128091
67 C 6.0000 7.32882952 0.56131905 -0.95126361
68 C 6.0000 6.90304672 -0.65334763 -1.51562512
69 C 6.0000 -2.12274453 -2.94312030 -6.45626496
70 C 6.0000 -1.10676139 -1.95473331 -6.69633350
71 C 6.0000 -1.49355271 -0.56574255 -6.69615968
72 C 6.0000 -2.80184756 -0.16271377 -6.27052285
73 C 6.0000 -3.08867873 1.20761897 -5.98252032
74 C 6.0000 0.25197557 -2.34827430 -6.53082521
75 C 6.0000 0.57478757 -3.61162386 -5.90643345
76 C 6.0000 -0.50169270 -4.48311203 -5.47262426
77 C 6.0000 -1.81213799 -4.15889197 -5.85337625
78 C 6.0000 -2.90338663 -4.54709325 -5.09531732
79 C 6.0000 4.61714784 -0.57416276 -5.15319671
80 C 6.0000 5.15917280 0.65862673 -4.61066805
81 C 6.0000 6.32014469 -0.64085704 -2.84049364
82 C 6.0000 5.78766913 -1.84817028 -3.37134109
83 C 6.0000 4.92776157 -1.81184699 -4.53953769
84 C 6.0000 4.15668351 -2.97368649 -4.89960317
85 C 6.0000 1.27277322 -1.35528797 -6.69608252
86 C 6.0000 2.60635438 -1.61489725 -6.23040505
87 C 6.0000 2.92200430 -2.85173097 -5.61083194
88 C 6.0000 1.88607155 -3.86724242 -5.44742790
89 C 6.0000 3.54310767 -0.51466856 -6.10955635
90 C 6.0000 3.18504782 0.73665879 -6.64104554
91 C 6.0000 0.87744477 -0.01243292 -7.02003238
92 C 6.0000 -0.46533487 0.42559127 -6.85318888
93 C 6.0000 -0.76107356 1.81878047 -6.55538957
94 C 6.0000 -2.03250108 2.20726908 -6.11825670
95 C 6.0000 1.90972226 0.99275934 -7.09777162
96 C 6.0000 4.61172010 1.91187487 -5.01130952
97 C 6.0000 4.61327282 3.05064230 -4.12085706
98 C 6.0000 3.61140194 4.06772490 -4.22437260
99 C 6.0000 3.42081009 5.02150451 -3.17162321
100 C 6.0000 3.70565120 1.92388740 -6.12567768
101 C 6.0000 3.61370849 -3.90929136 5.16631962
102 C 6.0000 4.60116632 -2.92686528 5.00783854
103 C 6.0000 2.29629376 -3.56148023 5.66742941
104 C 6.0000 2.08946758 -2.27396789 6.24486927
105 C 6.0000 4.31837552 -1.57501368 5.32367160
106 C 6.0000 3.11178206 -1.24915360 6.07126044
107 C 6.0000 -2.87400658 -6.78727690 0.98122547
108 C 6.0000 -2.05212096 -6.82129042 2.11542884
109 C 6.0000 -3.95107224 -5.82342126 0.86834935
110 C 6.0000 -4.34699329 -5.07980459 2.02893022
111 C 6.0000 -2.25872829 -5.89343611 3.17308102
112 C 6.0000 -3.48565036 -5.10541365 3.19948154
113 C 6.0000 -3.41999548 -2.54820268 -6.07277751
114 C 6.0000 -3.90794023 -3.54427659 -5.21397042
115 C 6.0000 -3.76673124 -1.15700940 -5.86993850
116 C 6.0000 -4.81804763 -0.82320898 -4.96004631
117 C 6.0000 -4.74684774 -3.19082055 -4.11897956
118 C 6.0000 -5.31467037 -1.85584832 -4.06453794
119 C 6.0000 2.74217272 2.94513539 -6.24905508
120 C 6.0000 1.60973995 2.36422815 -6.84613846
121 C 6.0000 2.59898197 3.98823228 -5.25143802
122 C 6.0000 1.32972329 4.61248532 -5.07004339
123 C 6.0000 0.30926584 2.78752662 -6.46518544
124 C 6.0000 0.15336955 4.00069533 -5.67953192
125 C 6.0000 7.09307411 2.10485524 0.72114387
126 C 6.0000 6.87290681 2.74654378 -0.50942603
127 C 6.0000 6.35247603 2.50363537 1.90541751
128 C 6.0000 5.60030300 3.71112972 1.88537393
129 C 6.0000 5.90968195 3.78111093 -0.60927629
130 C 6.0000 5.35787505 4.36751161 0.60361530
131 C 6.0000 -1.64078406 -2.41565363 6.78486381
132 C 6.0000 -2.74530962 -2.97387541 6.15454307
133 C 6.0000 -2.60754316 -3.95986719 5.18139905
134 C 6.0000 -0.31547758 -2.82478157 6.46684322
135 C 6.0000 -1.94864910 -1.11518122 7.14108874
136 C 6.0000 -3.78879830 -2.03628337 6.11611330
137 C 6.0000 -3.29021311 -0.84241098 6.69216867
138 C 6.0000 -6.87676106 -2.76154054 0.45178800
139 C 6.0000 -7.06672379 -2.10955831 -0.77649701
140 C 6.0000 -6.29653864 -2.46712957 -1.91450782
141 C 6.0000 -5.93791933 -3.81517218 0.60459467
142 C 6.0000 -7.13117390 -1.84437062 1.46182831
143 C 6.0000 -7.46462889 -0.74997312 -0.55652936
144 C 6.0000 -7.46187501 -0.56875181 0.84873056
145 C 6.0000 -6.50761142 -0.07987465 -2.73760329
146 C 6.0000 -6.00272743 0.94732903 -3.61616327
147 C 6.0000 -5.13640321 0.55987184 -4.71017401
148 C 6.0000 -6.12109745 -1.48038154 -2.95988784
149 C 6.0000 -7.07730002 0.32195741 -1.47593792
150 C 6.0000 -6.05521734 2.34266856 -3.18437852
151 C 6.0000 -6.32449573 2.70018893 -1.80911754
152 C 6.0000 -4.76841583 -3.15490023 4.14367056
153 C 6.0000 -5.61666571 -3.11921455 2.98191077
154 C 6.0000 -5.38047867 -4.07688070 1.91607381
155 C 6.0000 -3.67973035 -4.14492736 4.21932950
156 C 6.0000 -4.76506169 -2.01770582 5.02640049
157 C 6.0000 -6.41828704 -1.92072526 2.72883322
158 C 6.0000 -6.17462530 -0.67902825 3.43762999
159 C 6.0000 -4.52990176 2.93803499 -5.02932070
160 C 6.0000 -3.52284383 3.89081432 -5.15754986
161 C 6.0000 -2.25289170 3.54369745 -5.60182617
162 C 6.0000 -4.31068324 1.57277959 -5.34739003
163 C 6.0000 -5.37901114 3.33255536 -4.01743173
164 C 6.0000 -3.72804659 4.92719559 -4.24010620
165 C 6.0000 -4.86517838 4.56908162 -3.47492815
166 C 6.0000 -1.31711005 5.47893761 -4.27210500
167 C 6.0000 -0.15665441 6.07754984 -3.65388177
168 C 6.0000 1.15563319 5.61355195 -4.04311362
169 C 6.0000 -1.12976165 4.40729260 -5.26098692
170 C 6.0000 -2.60320314 5.67517570 -3.66207627
171 C 6.0000 -0.33634316 6.83128554 -2.41251060
172 C 6.0000 -1.56364359 6.75976166 -1.64838994
173 C 6.0000 2.10947925 6.77092141 -2.07581080
174 C 6.0000 2.90575273 6.69071644 -0.93553462
175 C 6.0000 3.90841606 5.74119187 -0.81716302
176 C 6.0000 2.28961587 5.88242354 -3.17010761
177 C 6.0000 0.87150904 7.25846679 -1.71209136
178 C 6.0000 2.19187411 7.15312160 0.17460043
179 C 6.0000 0.88972103 7.46765702 -0.28224989
180 C 6.0000 3.61538472 5.81408637 1.69128897
181 C 6.0000 3.83830394 5.15857592 2.96033106
182 C 6.0000 4.81161811 4.09618041 3.03582982
183 C 6.0000 4.37252757 5.36514795 0.51327999
184 C 6.0000 2.44236332 6.62131665 1.52176659
185 C 6.0000 2.83381617 5.31977946 4.01086798
186 C 6.0000 1.52292102 5.86551446 3.73049547
187 C 6.0000 3.90508441 3.46325224 5.24944084
188 C 6.0000 3.39856636 2.45582600 6.06833395
189 C 6.0000 3.70658058 1.12034296 5.84880770
190 C 6.0000 4.76747711 3.16592589 4.15653851
191 C 6.0000 2.99276016 4.50172502 5.21176494
192 C 6.0000 2.15755761 2.85472229 6.58920669
193 C 6.0000 1.86148718 4.12124675 6.02157279
194 C 6.0000 1.48888557 0.49135217 6.88381651
195 C 6.0000 0.46592885 -0.51537223 7.03806766
196 C 6.0000 0.77127510 -1.88695518 6.69634193
197 C 6.0000 2.80639754 0.09418540 6.36009625
198 C 6.0000 1.10668138 1.87638673 6.89213905
199 C 6.0000 -0.92466073 -0.07886498 7.16428736
200 C 6.0000 -1.32960686 1.27724499 6.85870092
201 C 6.0000 -0.57818122 3.57406231 6.07375533
202 C 6.0000 -0.28565334 2.28989831 6.72564780
203 C 6.0000 0.51214992 4.46616942 5.63521597
204 C 6.0000 0.35628549 5.42151693 4.52849002
205 C 6.0000 -0.03417500 6.80315113 1.94492081
206 C 6.0000 1.32043758 6.54648212 2.45036815
207 C 6.0000 -0.26334703 7.18677368 0.53399207
208 C 6.0000 -1.52294739 6.91495776 -0.17158663
209 C 6.0000 -3.88472954 5.73347295 -1.49012480
210 C 6.0000 -2.73652108 6.17174859 -2.29504457
211 C 6.0000 -4.92099443 4.84766683 -2.06248769
212 C 6.0000 -5.73516484 3.93942078 -1.24293070
213 C 6.0000 -6.80602628 1.83018480 0.52479035
214 C 6.0000 -6.85553089 1.65876025 -0.93188253
215 C 6.0000 -7.02323889 0.68056593 1.42715273
216 C 6.0000 -6.45540955 0.61984337 2.77721215
217 C 6.0000 -4.75742249 0.50345261 5.18059487
218 C 6.0000 -5.33094018 -0.73130746 4.62606591
219 C 6.0000 -3.66135257 0.44908975 6.16579087
220 C 6.0000 -2.69278940 1.53915744 6.33513796
221 C 6.0000 -2.08446448 4.91709082 4.60748253
222 C 6.0000 -1.90075864 3.81353205 5.54926416
223 C 6.0000 -0.96564418 5.65519795 4.01559231
224 C 6.0000 -3.34454150 5.03316830 3.97274587
225 C 6.0000 -2.46455862 6.28993311 2.05608787
226 C 6.0000 -1.16231086 6.35228714 2.71707017
227 C 6.0000 -2.64169078 6.46655811 0.60835499
228 C 6.0000 -3.52403946 5.68207023 2.76922215
229 C 6.0000 -4.79561823 5.12258721 0.74395981
230 C 6.0000 -3.82951405 5.87288194 -0.05590289
231 C 6.0000 -5.67416455 4.08957390 0.18244179
232 C 6.0000 -4.62384983 5.13097670 2.14857033
233 C 6.0000 -5.85219252 3.02905894 2.48271221
234 C 6.0000 -6.21262610 3.02700336 1.06868807
235 C 6.0000 -5.87158329 1.81972430 3.31264777
236 C 6.0000 -5.12338836 4.14169040 2.96738071
237 C 6.0000 -4.17764902 2.90489645 4.86448610
238 C 6.0000 -5.01925928 1.75923571 4.52374946
239 C 6.0000 -2.96444443 2.78809672 5.68041163
240 C 6.0000 -4.33269560 4.08131797 4.09345272
Atomic Mass
-----------
C 12.000000
Effective nuclear repulsion energy (a.u.) 71731.3147537546
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
XYZ format geometry
-------------------
240
geometry
C 2.78219831 -5.98332740 2.21056081
C 2.66936501 -5.50968493 3.54977631
C 1.36974476 -5.32806715 4.17379310
C 1.18504085 -4.35460555 5.20984776
C -0.13518000 -3.95432565 5.61653919
C 0.42185201 -6.68107885 2.35705835
C 0.23259868 -5.92326202 3.54547997
C -1.11261507 -5.50931683 3.95630965
C -1.29184235 -4.54418219 4.95654942
C 1.65420334 -6.58057574 1.59401085
C 4.92269308 -4.71186828 1.95958220
C 4.88300649 -4.44834396 3.34338136
C 3.79501966 -4.84201826 4.12682234
C 3.92470526 -5.56534523 1.39622420
C 2.72977082 -6.35306883 -0.63065434
C 3.87536807 -5.75632678 -0.00604327
C 1.60777541 -6.77270729 0.17140705
C -0.73786965 -7.19965547 1.68888670
C 0.36949205 -7.06979977 -0.48366896
C -0.76361446 -7.36958003 0.32256601
C 6.23690987 -2.61204476 1.66196180
C 5.97613277 -2.26956201 3.03965364
C 5.87937849 -0.92120192 3.46442973
C 5.03698889 -0.55104269 4.60023922
C 4.72567828 0.78170153 4.86592815
C 5.39374601 -3.28848297 3.87731997
C 5.70584865 -3.82264894 1.11664323
C -1.20172497 -6.44430627 -2.32139162
C -2.31043029 -6.53737807 -1.40362441
C -3.48963976 -5.73703359 -1.58064825
C -4.30649303 -5.36273744 -0.44523405
C -5.29542481 -4.33922613 -0.56907740
C -2.05620470 -7.12390020 -0.12357114
C 0.13215317 -6.70168325 -1.85012825
C 1.25651583 -6.29407793 -2.64877076
C 4.72699771 -5.19117365 -2.22537357
C 3.63550833 -5.75609057 -2.81189342
C 2.54882353 -6.26334689 -2.04721345
C 4.85439448 -5.06722665 -0.82864218
C 5.65769978 -4.01924210 -0.29458915
C 6.73103808 -1.58180241 0.79656809
C 6.94557310 -0.28313947 1.33059349
C 6.38499414 0.11445765 2.60629778
C 6.07959839 1.48067996 2.88833528
C 5.25854219 1.84151295 4.01174003
C 2.11865290 -4.97591367 -4.57253427
C 3.42622604 -5.16761083 -4.03649034
C 1.01862499 -5.64732587 -3.91825824
C -0.29061393 -5.39926797 -4.38102902
C -1.42914300 -5.80362939 -3.57070280
C -2.72384048 -5.27420625 -3.86786260
C -3.70025776 -5.08067036 -2.83164888
C -4.69635168 -4.03433428 -2.95234428
C -5.48074018 -3.65617231 -1.83902471
C 6.69547710 -1.78399091 -0.64201299
C 6.17033345 -2.97777886 -1.17600102
C 5.85888588 -3.04025438 -2.57728982
C 5.23895373 -4.22838098 -3.07437681
C 4.42725582 -4.19576521 -4.21639329
C 7.36715191 0.75425691 0.43054634
C 6.00653690 0.61852836 -3.46162385
C 6.26083707 1.84554238 -2.75168130
C 5.45396438 2.99694429 -2.95734370
C 5.25234222 3.96471856 -1.88500491
C 4.25874208 4.93996201 -1.97628989
C 7.04117716 1.77394710 -1.54128091
C 7.32882952 0.56131905 -0.95126361
C 6.90304672 -0.65334763 -1.51562512
C -2.12274453 -2.94312030 -6.45626496
C -1.10676139 -1.95473331 -6.69633350
C -1.49355271 -0.56574255 -6.69615968
C -2.80184756 -0.16271377 -6.27052285
C -3.08867873 1.20761897 -5.98252032
C 0.25197557 -2.34827430 -6.53082521
C 0.57478757 -3.61162386 -5.90643345
C -0.50169270 -4.48311203 -5.47262426
C -1.81213799 -4.15889197 -5.85337625
C -2.90338663 -4.54709325 -5.09531732
C 4.61714784 -0.57416276 -5.15319671
C 5.15917280 0.65862673 -4.61066805
C 6.32014469 -0.64085704 -2.84049364
C 5.78766913 -1.84817028 -3.37134109
C 4.92776157 -1.81184699 -4.53953769
C 4.15668351 -2.97368649 -4.89960317
C 1.27277322 -1.35528797 -6.69608252
C 2.60635438 -1.61489725 -6.23040505
C 2.92200430 -2.85173097 -5.61083194
C 1.88607155 -3.86724242 -5.44742790
C 3.54310767 -0.51466856 -6.10955635
C 3.18504782 0.73665879 -6.64104554
C 0.87744477 -0.01243292 -7.02003238
C -0.46533487 0.42559127 -6.85318888
C -0.76107356 1.81878047 -6.55538957
C -2.03250108 2.20726908 -6.11825670
C 1.90972226 0.99275934 -7.09777162
C 4.61172010 1.91187487 -5.01130952
C 4.61327282 3.05064230 -4.12085706
C 3.61140194 4.06772490 -4.22437260
C 3.42081009 5.02150451 -3.17162321
C 3.70565120 1.92388740 -6.12567768
C 3.61370849 -3.90929136 5.16631962
C 4.60116632 -2.92686528 5.00783854
C 2.29629376 -3.56148023 5.66742941
C 2.08946758 -2.27396789 6.24486927
C 4.31837552 -1.57501368 5.32367160
C 3.11178206 -1.24915360 6.07126044
C -2.87400658 -6.78727690 0.98122547
C -2.05212096 -6.82129042 2.11542884
C -3.95107224 -5.82342126 0.86834935
C -4.34699329 -5.07980459 2.02893022
C -2.25872829 -5.89343611 3.17308102
C -3.48565036 -5.10541365 3.19948154
C -3.41999548 -2.54820268 -6.07277751
C -3.90794023 -3.54427659 -5.21397042
C -3.76673124 -1.15700940 -5.86993850
C -4.81804763 -0.82320898 -4.96004631
C -4.74684774 -3.19082055 -4.11897956
C -5.31467037 -1.85584832 -4.06453794
C 2.74217272 2.94513539 -6.24905508
C 1.60973995 2.36422815 -6.84613846
C 2.59898197 3.98823228 -5.25143802
C 1.32972329 4.61248532 -5.07004339
C 0.30926584 2.78752662 -6.46518544
C 0.15336955 4.00069533 -5.67953192
C 7.09307411 2.10485524 0.72114387
C 6.87290681 2.74654378 -0.50942603
C 6.35247603 2.50363537 1.90541751
C 5.60030300 3.71112972 1.88537393
C 5.90968195 3.78111093 -0.60927629
C 5.35787505 4.36751161 0.60361530
C -1.64078406 -2.41565363 6.78486381
C -2.74530962 -2.97387541 6.15454307
C -2.60754316 -3.95986719 5.18139905
C -0.31547758 -2.82478157 6.46684322
C -1.94864910 -1.11518122 7.14108874
C -3.78879830 -2.03628337 6.11611330
C -3.29021311 -0.84241098 6.69216867
C -6.87676106 -2.76154054 0.45178800
C -7.06672379 -2.10955831 -0.77649701
C -6.29653864 -2.46712957 -1.91450782
C -5.93791933 -3.81517218 0.60459467
C -7.13117390 -1.84437062 1.46182831
C -7.46462889 -0.74997312 -0.55652936
C -7.46187501 -0.56875181 0.84873056
C -6.50761142 -0.07987465 -2.73760329
C -6.00272743 0.94732903 -3.61616327
C -5.13640321 0.55987184 -4.71017401
C -6.12109745 -1.48038154 -2.95988784
C -7.07730002 0.32195741 -1.47593792
C -6.05521734 2.34266856 -3.18437852
C -6.32449573 2.70018893 -1.80911754
C -4.76841583 -3.15490023 4.14367056
C -5.61666571 -3.11921455 2.98191077
C -5.38047867 -4.07688070 1.91607381
C -3.67973035 -4.14492736 4.21932950
C -4.76506169 -2.01770582 5.02640049
C -6.41828704 -1.92072526 2.72883322
C -6.17462530 -0.67902825 3.43762999
C -4.52990176 2.93803499 -5.02932070
C -3.52284383 3.89081432 -5.15754986
C -2.25289170 3.54369745 -5.60182617
C -4.31068324 1.57277959 -5.34739003
C -5.37901114 3.33255536 -4.01743173
C -3.72804659 4.92719559 -4.24010620
C -4.86517838 4.56908162 -3.47492815
C -1.31711005 5.47893761 -4.27210500
C -0.15665441 6.07754984 -3.65388177
C 1.15563319 5.61355195 -4.04311362
C -1.12976165 4.40729260 -5.26098692
C -2.60320314 5.67517570 -3.66207627
C -0.33634316 6.83128554 -2.41251060
C -1.56364359 6.75976166 -1.64838994
C 2.10947925 6.77092141 -2.07581080
C 2.90575273 6.69071644 -0.93553462
C 3.90841606 5.74119187 -0.81716302
C 2.28961587 5.88242354 -3.17010761
C 0.87150904 7.25846679 -1.71209136
C 2.19187411 7.15312160 0.17460043
C 0.88972103 7.46765702 -0.28224989
C 3.61538472 5.81408637 1.69128897
C 3.83830394 5.15857592 2.96033106
C 4.81161811 4.09618041 3.03582982
C 4.37252757 5.36514795 0.51327999
C 2.44236332 6.62131665 1.52176659
C 2.83381617 5.31977946 4.01086798
C 1.52292102 5.86551446 3.73049547
C 3.90508441 3.46325224 5.24944084
C 3.39856636 2.45582600 6.06833395
C 3.70658058 1.12034296 5.84880770
C 4.76747711 3.16592589 4.15653851
C 2.99276016 4.50172502 5.21176494
C 2.15755761 2.85472229 6.58920669
C 1.86148718 4.12124675 6.02157279
C 1.48888557 0.49135217 6.88381651
C 0.46592885 -0.51537223 7.03806766
C 0.77127510 -1.88695518 6.69634193
C 2.80639754 0.09418540 6.36009625
C 1.10668138 1.87638673 6.89213905
C -0.92466073 -0.07886498 7.16428736
C -1.32960686 1.27724499 6.85870092
C -0.57818122 3.57406231 6.07375533
C -0.28565334 2.28989831 6.72564780
C 0.51214992 4.46616942 5.63521597
C 0.35628549 5.42151693 4.52849002
C -0.03417500 6.80315113 1.94492081
C 1.32043758 6.54648212 2.45036815
C -0.26334703 7.18677368 0.53399207
C -1.52294739 6.91495776 -0.17158663
C -3.88472954 5.73347295 -1.49012480
C -2.73652108 6.17174859 -2.29504457
C -4.92099443 4.84766683 -2.06248769
C -5.73516484 3.93942078 -1.24293070
C -6.80602628 1.83018480 0.52479035
C -6.85553089 1.65876025 -0.93188253
C -7.02323889 0.68056593 1.42715273
C -6.45540955 0.61984337 2.77721215
C -4.75742249 0.50345261 5.18059487
C -5.33094018 -0.73130746 4.62606591
C -3.66135257 0.44908975 6.16579087
C -2.69278940 1.53915744 6.33513796
C -2.08446448 4.91709082 4.60748253
C -1.90075864 3.81353205 5.54926416
C -0.96564418 5.65519795 4.01559231
C -3.34454150 5.03316830 3.97274587
C -2.46455862 6.28993311 2.05608787
C -1.16231086 6.35228714 2.71707017
C -2.64169078 6.46655811 0.60835499
C -3.52403946 5.68207023 2.76922215
C -4.79561823 5.12258721 0.74395981
C -3.82951405 5.87288194 -0.05590289
C -5.67416455 4.08957390 0.18244179
C -4.62384983 5.13097670 2.14857033
C -5.85219252 3.02905894 2.48271221
C -6.21262610 3.02700336 1.06868807
C -5.87158329 1.81972430 3.31264777
C -5.12338836 4.14169040 2.96738071
C -4.17764902 2.90489645 4.86448610
C -5.01925928 1.75923571 4.52374946
C -2.96444443 2.78809672 5.68041163
C -4.33269560 4.08131797 4.09345272
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.69282 | 1.42498
3 C | 2 C | 2.74589 | 1.45306
4 C | 3 C | 2.70907 | 1.43358
5 C | 4 C | 2.71793 | 1.43826
7 C | 3 C | 2.70048 | 1.42903
7 C | 6 C | 2.68743 | 1.42213
8 C | 7 C | 2.77071 | 1.46620
9 C | 5 C | 2.75238 | 1.45650
9 C | 8 C | 2.64837 | 1.40146
10 C | 1 C | 2.67862 | 1.41747
10 C | 6 C | 2.74566 | 1.45294
12 C | 11 C | 2.66305 | 1.40923
13 C | 2 C | 2.70294 | 1.43034
13 C | 12 C | 2.64053 | 1.39731
14 C | 1 C | 2.76648 | 1.46396
14 C | 11 C | 2.70024 | 1.42891
16 C | 14 C | 2.67599 | 1.41607
16 C | 15 C | 2.71137 | 1.43479
17 C | 10 C | 2.71416 | 1.43627
17 C | 15 C | 2.72427 | 1.44162
18 C | 6 C | 2.71248 | 1.43538
19 C | 17 C | 2.70616 | 1.43204
20 C | 18 C | 2.60232 | 1.37709
20 C | 19 C | 2.68834 | 1.42261
22 C | 21 C | 2.72758 | 1.44338
23 C | 22 C | 2.67773 | 1.41699
24 C | 23 C | 2.76230 | 1.46175
25 C | 24 C | 2.63460 | 1.39417
26 C | 12 C | 2.59878 | 1.37522
26 C | 22 C | 2.72479 | 1.44189
27 C | 11 C | 2.74797 | 1.45416
27 C | 21 C | 2.70235 | 1.43002
29 C | 28 C | 2.72552 | 1.44229
30 C | 29 C | 2.71386 | 1.43611
31 C | 30 C | 2.73620 | 1.44793
32 C | 31 C | 2.69966 | 1.42860
33 C | 20 C | 2.62542 | 1.38931
33 C | 29 C | 2.70381 | 1.43080
34 C | 19 C | 2.71164 | 1.43494
34 C | 28 C | 2.71724 | 1.43790
35 C | 34 C | 2.71764 | 1.43811
37 C | 36 C | 2.57342 | 1.36180
38 C | 15 C | 2.70398 | 1.43088
38 C | 35 C | 2.69435 | 1.42579
38 C | 37 C | 2.68775 | 1.42230
39 C | 16 C | 2.74500 | 1.45259
39 C | 36 C | 2.66073 | 1.40800
40 C | 27 C | 2.69413 | 1.42567
40 C | 39 C | 2.69164 | 1.42435
41 C | 21 C | 2.70862 | 1.43334
42 C | 41 C | 2.68430 | 1.42047
43 C | 23 C | 2.71531 | 1.43688
43 C | 42 C | 2.73831 | 1.44905
44 C | 43 C | 2.69866 | 1.42807
45 C | 25 C | 2.76235 | 1.46177
45 C | 44 C | 2.71646 | 1.43749
47 C | 37 C | 2.59777 | 1.37468
47 C | 46 C | 2.69499 | 1.42613
48 C | 35 C | 2.72964 | 1.44446
48 C | 46 C | 2.73125 | 1.44531
49 C | 48 C | 2.66565 | 1.41060
50 C | 28 C | 2.68778 | 1.42231
50 C | 49 C | 2.74914 | 1.45478
51 C | 50 C | 2.70226 | 1.42998
52 C | 30 C | 2.69918 | 1.42835
52 C | 51 C | 2.71528 | 1.43687
53 C | 52 C | 2.73951 | 1.44969
54 C | 32 C | 2.74737 | 1.45385
54 C | 53 C | 2.67097 | 1.41342
55 C | 41 C | 2.74607 | 1.45316
56 C | 40 C | 2.75429 | 1.45751
56 C | 55 C | 2.66314 | 1.40927
57 C | 56 C | 2.71524 | 1.43684
58 C | 36 C | 2.61157 | 1.38198
58 C | 57 C | 2.70109 | 1.42936
59 C | 47 C | 2.65835 | 1.40674
59 C | 58 C | 2.64839 | 1.40147
60 C | 42 C | 2.71490 | 1.43666
62 C | 61 C | 2.72163 | 1.44023
63 C | 62 C | 2.68518 | 1.42094
64 C | 63 C | 2.75612 | 1.45847
65 C | 64 C | 2.63661 | 1.39523
66 C | 62 C | 2.72483 | 1.44192
67 C | 60 C | 2.63757 | 1.39574
67 C | 66 C | 2.60572 | 1.37889
68 C | 55 C | 2.72844 | 1.44383
68 C | 67 C | 2.65586 | 1.40542
70 C | 69 C | 2.71672 | 1.43762
71 C | 70 C | 2.72468 | 1.44184
72 C | 71 C | 2.70913 | 1.43361
73 C | 72 C | 2.70107 | 1.42935
74 C | 70 C | 2.69141 | 1.42423
75 C | 74 C | 2.73203 | 1.44573
76 C | 49 C | 2.72244 | 1.44065
76 C | 75 C | 2.74270 | 1.45138
77 C | 69 C | 2.63076 | 1.39214
77 C | 76 C | 2.65058 | 1.40263
78 C | 51 C | 2.71725 | 1.43791
78 C | 77 C | 2.61587 | 1.38426
80 C | 61 C | 2.69903 | 1.42826
80 C | 79 C | 2.74362 | 1.45186
81 C | 61 C | 2.71898 | 1.43882
81 C | 68 C | 2.73535 | 1.44748
82 C | 57 C | 2.71006 | 1.43410
82 C | 81 C | 2.68776 | 1.42230
83 C | 79 C | 2.67576 | 1.41595
83 C | 82 C | 2.74202 | 1.45101
84 C | 59 C | 2.69474 | 1.42599
84 C | 83 C | 2.72152 | 1.44017
85 C | 74 C | 2.70921 | 1.43365
86 C | 85 C | 2.71404 | 1.43621
87 C | 84 C | 2.70247 | 1.43009
87 C | 86 C | 2.68132 | 1.41890
88 C | 46 C | 2.70481 | 1.43132
88 C | 75 C | 2.66946 | 1.41262
88 C | 87 C | 2.75869 | 1.45984
89 C | 79 C | 2.71998 | 1.43935
89 C | 86 C | 2.74018 | 1.45004
90 C | 89 C | 2.65673 | 1.40588
91 C | 85 C | 2.71522 | 1.43683
92 C | 71 C | 2.71532 | 1.43688
92 C | 91 C | 2.68764 | 1.42224
93 C | 92 C | 2.74961 | 1.45503
94 C | 73 C | 2.76006 | 1.46056
94 C | 93 C | 2.64463 | 1.39948
95 C | 90 C | 2.60525 | 1.37864
95 C | 91 C | 2.72675 | 1.44293
96 C | 80 C | 2.69301 | 1.42508
97 C | 63 C | 2.71451 | 1.43646
97 C | 96 C | 2.73175 | 1.44558
98 C | 97 C | 2.70496 | 1.43140
99 C | 65 C | 2.76288 | 1.46205
99 C | 98 C | 2.70851 | 1.43328
100 C | 90 C | 2.63625 | 1.39504
100 C | 96 C | 2.71419 | 1.43629
101 C | 13 C | 2.66137 | 1.40834
102 C | 26 C | 2.69710 | 1.42724
102 C | 101 C | 2.64922 | 1.40191
103 C | 4 C | 2.72102 | 1.43990
103 C | 101 C | 2.74347 | 1.45178
104 C | 103 C | 2.69503 | 1.42615
105 C | 24 C | 2.73082 | 1.44509
105 C | 102 C | 2.67730 | 1.41677
106 C | 104 C | 2.75506 | 1.45791
106 C | 105 C | 2.75209 | 1.45635
107 C | 33 C | 2.67427 | 1.41516
108 C | 18 C | 2.70723 | 1.43260
108 C | 107 C | 2.64769 | 1.40110
109 C | 31 C | 2.71494 | 1.43668
109 C | 107 C | 2.73967 | 1.44977
110 C | 109 C | 2.71007 | 1.43411
111 C | 8 C | 2.72184 | 1.44034
111 C | 108 C | 2.68729 | 1.42205
112 C | 110 C | 2.74678 | 1.45353
112 C | 111 C | 2.75603 | 1.45843
113 C | 69 C | 2.66303 | 1.40921
114 C | 78 C | 2.69168 | 1.42438
114 C | 113 C | 2.65088 | 1.40278
115 C | 72 C | 2.72546 | 1.44225
115 C | 113 C | 2.73638 | 1.44803
116 C | 115 C | 2.70211 | 1.42989
117 C | 53 C | 2.72219 | 1.44052
117 C | 114 C | 2.69092 | 1.42397
118 C | 116 C | 2.74818 | 1.45427
118 C | 117 C | 2.74338 | 1.45174
119 C | 100 C | 2.66341 | 1.40942
120 C | 95 C | 2.69525 | 1.42627
120 C | 119 C | 2.65664 | 1.40583
121 C | 98 C | 2.72945 | 1.44436
121 C | 119 C | 2.74095 | 1.45045
122 C | 121 C | 2.69484 | 1.42605
123 C | 93 C | 2.73340 | 1.44646
123 C | 120 C | 2.68284 | 1.41970
124 C | 122 C | 2.75769 | 1.45931
124 C | 123 C | 2.74715 | 1.45373
125 C | 60 C | 2.66155 | 1.40843
126 C | 66 C | 2.69840 | 1.42793
126 C | 125 C | 2.65541 | 1.40518
127 C | 44 C | 2.73000 | 1.44465
127 C | 125 C | 2.74500 | 1.45259
128 C | 127 C | 2.68860 | 1.42275
129 C | 64 C | 2.73410 | 1.44682
129 C | 126 C | 2.67788 | 1.41707
130 C | 128 C | 2.75959 | 1.46031
130 C | 129 C | 2.75113 | 1.45584
132 C | 131 C | 2.62454 | 1.38885
133 C | 9 C | 2.75346 | 1.45707
133 C | 132 C | 2.63084 | 1.39218
134 C | 5 C | 2.69337 | 1.42527
134 C | 131 C | 2.68910 | 1.42301
135 C | 131 C | 2.61364 | 1.38308
136 C | 132 C | 2.65197 | 1.40336
137 C | 135 C | 2.72260 | 1.44074
137 C | 136 C | 2.67632 | 1.41625
139 C | 138 C | 2.65226 | 1.40351
140 C | 54 C | 2.72871 | 1.44397
140 C | 139 C | 2.68322 | 1.41990
141 C | 32 C | 2.71552 | 1.43699
141 C | 138 C | 2.68242 | 1.41948
142 C | 138 C | 2.62264 | 1.38784
143 C | 139 C | 2.70910 | 1.43359
144 C | 142 C | 2.74658 | 1.45343
144 C | 143 C | 2.67755 | 1.41690
146 C | 145 C | 2.72666 | 1.44289
147 C | 116 C | 2.72324 | 1.44108
147 C | 146 C | 2.73684 | 1.44827
148 C | 118 C | 2.68018 | 1.41829
148 C | 140 C | 2.73669 | 1.44820
148 C | 145 C | 2.77746 | 1.46977
149 C | 143 C | 2.76725 | 1.46437
149 C | 145 C | 2.72397 | 1.44146
150 C | 146 C | 2.76195 | 1.46156
151 C | 150 C | 2.73304 | 1.44626
153 C | 152 C | 2.71916 | 1.43892
154 C | 110 C | 2.72978 | 1.44454
154 C | 141 C | 2.73796 | 1.44886
154 C | 153 C | 2.74428 | 1.45221
155 C | 112 C | 2.67267 | 1.41432
155 C | 133 C | 2.74460 | 1.45238
155 C | 152 C | 2.78445 | 1.47347
156 C | 136 C | 2.76502 | 1.46318
156 C | 152 C | 2.72044 | 1.43960
157 C | 142 C | 2.75105 | 1.45580
157 C | 153 C | 2.76638 | 1.46391
158 C | 157 C | 2.74080 | 1.45037
160 C | 159 C | 2.63100 | 1.39226
161 C | 94 C | 2.73933 | 1.44959
161 C | 160 C | 2.62573 | 1.38948
162 C | 73 C | 2.69246 | 1.42479
162 C | 147 C | 2.74748 | 1.45391
162 C | 159 C | 2.68125 | 1.41885
163 C | 150 C | 2.75868 | 1.45983
163 C | 159 C | 2.60519 | 1.37861
164 C | 160 C | 2.64420 | 1.39925
165 C | 163 C | 2.73020 | 1.44476
165 C | 164 C | 2.67702 | 1.41662
167 C | 166 C | 2.73011 | 1.44471
168 C | 122 C | 2.73000 | 1.44465
168 C | 167 C | 2.73122 | 1.44530
169 C | 124 C | 2.66373 | 1.40958
169 C | 161 C | 2.75368 | 1.45719
169 C | 166 C | 2.77822 | 1.47017
170 C | 164 C | 2.77659 | 1.46931
170 C | 166 C | 2.71535 | 1.43690
171 C | 167 C | 2.76534 | 1.46336
172 C | 171 C | 2.73538 | 1.44750
174 C | 173 C | 2.63257 | 1.39310
175 C | 65 C | 2.74386 | 1.45199
175 C | 174 C | 2.61912 | 1.38598
176 C | 99 C | 2.68633 | 1.42154
176 C | 168 C | 2.75171 | 1.45614
176 C | 173 C | 2.68538 | 1.42104
177 C | 171 C | 2.75924 | 1.46013
177 C | 173 C | 2.60656 | 1.37933
178 C | 174 C | 2.64281 | 1.39851
179 C | 177 C | 2.73099 | 1.44518
179 C | 178 C | 2.67464 | 1.41536
181 C | 180 C | 2.73185 | 1.44563
182 C | 128 C | 2.73445 | 1.44701
182 C | 181 C | 2.72653 | 1.44282
183 C | 130 C | 2.65528 | 1.40512
183 C | 175 C | 2.75595 | 1.45839
183 C | 180 C | 2.77894 | 1.47055
184 C | 178 C | 2.77759 | 1.46984
184 C | 180 C | 2.70986 | 1.43399
185 C | 181 C | 2.76353 | 1.46240
186 C | 185 C | 2.73513 | 1.44737
188 C | 187 C | 2.63348 | 1.39358
189 C | 25 C | 2.75102 | 1.45578
189 C | 188 C | 2.62296 | 1.38801
190 C | 45 C | 2.68327 | 1.41992
190 C | 182 C | 2.75363 | 1.45716
190 C | 187 C | 2.69016 | 1.42357
191 C | 185 C | 2.76225 | 1.46172
191 C | 187 C | 2.61314 | 1.38282
192 C | 188 C | 2.65271 | 1.40376
193 C | 191 C | 2.72562 | 1.44234
193 C | 192 C | 2.68178 | 1.41914
195 C | 194 C | 2.72784 | 1.44351
196 C | 104 C | 2.73275 | 1.44611
196 C | 134 C | 2.74708 | 1.45369
196 C | 195 C | 2.73276 | 1.44612
197 C | 106 C | 2.65992 | 1.40757
197 C | 189 C | 2.75456 | 1.45765
197 C | 194 C | 2.78237 | 1.47237
198 C | 192 C | 2.77298 | 1.46740
198 C | 194 C | 2.71521 | 1.43683
199 C | 135 C | 2.75346 | 1.45707
199 C | 195 C | 2.76457 | 1.46295
200 C | 199 C | 2.73612 | 1.44789
202 C | 198 C | 2.76269 | 1.46195
202 C | 200 C | 2.75991 | 1.46048
202 C | 201 C | 2.77707 | 1.46956
203 C | 193 C | 2.73126 | 1.44532
203 C | 201 C | 2.78822 | 1.47546
204 C | 186 C | 2.79971 | 1.48154
204 C | 203 C | 2.77849 | 1.47031
206 C | 184 C | 2.75577 | 1.45829
206 C | 186 C | 2.76665 | 1.46405
206 C | 205 C | 2.77496 | 1.46845
207 C | 179 C | 2.72194 | 1.44039
207 C | 205 C | 2.79680 | 1.48000
208 C | 172 C | 2.80718 | 1.48549
208 C | 207 C | 2.77624 | 1.46912
210 C | 170 C | 2.75999 | 1.46053
210 C | 172 C | 2.76415 | 1.46272
210 C | 209 C | 2.77627 | 1.46914
211 C | 165 C | 2.72259 | 1.44073
211 C | 209 C | 2.79405 | 1.47855
212 C | 151 C | 2.80519 | 1.48444
212 C | 211 C | 2.77697 | 1.46951
214 C | 149 C | 2.75940 | 1.46021
214 C | 151 C | 2.76192 | 1.46154
214 C | 213 C | 2.77329 | 1.46756
215 C | 144 C | 2.73049 | 1.44491
215 C | 213 C | 2.79211 | 1.47752
216 C | 158 C | 2.80423 | 1.48393
216 C | 215 C | 2.77009 | 1.46587
218 C | 156 C | 2.76140 | 1.46127
218 C | 158 C | 2.75597 | 1.45840
218 C | 217 C | 2.77800 | 1.47005
219 C | 137 C | 2.72723 | 1.44319
219 C | 217 C | 2.78690 | 1.47477
220 C | 200 C | 2.80354 | 1.48357
220 C | 219 C | 2.77413 | 1.46801
222 C | 201 C | 2.72648 | 1.44279
222 C | 221 C | 2.76349 | 1.46238
223 C | 204 C | 2.71567 | 1.43707
223 C | 221 C | 2.76888 | 1.46523
224 C | 221 C | 2.67525 | 1.41568
226 C | 205 C | 2.72028 | 1.43951
226 C | 223 C | 2.80977 | 1.48687
226 C | 225 C | 2.76226 | 1.46172
227 C | 208 C | 2.71290 | 1.43560
227 C | 225 C | 2.77636 | 1.46918
228 C | 224 C | 2.60602 | 1.37904
228 C | 225 C | 2.67285 | 1.41441
230 C | 209 C | 2.72506 | 1.44204
230 C | 227 C | 2.80585 | 1.48479
230 C | 229 C | 2.76190 | 1.46153
231 C | 212 C | 2.71092 | 1.43456
231 C | 229 C | 2.77363 | 1.46774
232 C | 228 C | 2.60378 | 1.37786
232 C | 229 C | 2.67415 | 1.41510
234 C | 213 C | 2.72561 | 1.44233
234 C | 231 C | 2.80574 | 1.48473
234 C | 233 C | 2.75756 | 1.45924
235 C | 216 C | 2.71704 | 1.43780
235 C | 233 C | 2.77195 | 1.46685
236 C | 232 C | 2.60390 | 1.37792
236 C | 233 C | 2.67515 | 1.41563
238 C | 217 C | 2.72343 | 1.44118
238 C | 235 C | 2.80093 | 1.48219
238 C | 237 C | 2.76246 | 1.46183
239 C | 220 C | 2.71379 | 1.43608
239 C | 222 C | 2.80301 | 1.48329
239 C | 237 C | 2.77168 | 1.46671
240 C | 224 C | 2.60278 | 1.37733
240 C | 236 C | 2.60267 | 1.37727
240 C | 237 C | 2.67415 | 1.41510
------------------------------------------------------------------------------
number of included internuclear distances: 360
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 10 C | 119.07
2 C | 1 C | 14 C | 119.32
10 C | 1 C | 14 C | 119.96
1 C | 2 C | 3 C | 121.06
1 C | 2 C | 13 C | 118.16
3 C | 2 C | 13 C | 118.18
2 C | 3 C | 4 C | 120.70
2 C | 3 C | 7 C | 118.09
4 C | 3 C | 7 C | 119.87
3 C | 4 C | 5 C | 120.77
3 C | 4 C | 103 C | 120.28
5 C | 4 C | 103 C | 117.73
4 C | 5 C | 9 C | 119.22
4 C | 5 C | 134 C | 120.36
9 C | 5 C | 134 C | 119.40
7 C | 6 C | 10 C | 120.99
7 C | 6 C | 18 C | 118.29
10 C | 6 C | 18 C | 117.76
3 C | 7 C | 6 C | 118.91
3 C | 7 C | 8 C | 119.29
6 C | 7 C | 8 C | 120.44
7 C | 8 C | 9 C | 120.78
7 C | 8 C | 111 C | 120.16
9 C | 8 C | 111 C | 118.03
5 C | 9 C | 8 C | 120.05
5 C | 9 C | 133 C | 119.00
8 C | 9 C | 133 C | 120.12
1 C | 10 C | 6 C | 118.40
1 C | 10 C | 17 C | 120.86
6 C | 10 C | 17 C | 118.91
12 C | 11 C | 14 C | 118.63
12 C | 11 C | 27 C | 118.04
14 C | 11 C | 27 C | 120.85
11 C | 12 C | 13 C | 121.32
11 C | 12 C | 26 C | 121.90
13 C | 12 C | 26 C | 108.01
2 C | 13 C | 12 C | 121.20
2 C | 13 C | 101 C | 120.37
12 C | 13 C | 101 C | 109.12
1 C | 14 C | 11 C | 119.76
1 C | 14 C | 16 C | 119.02
11 C | 14 C | 16 C | 119.69
16 C | 15 C | 17 C | 120.02
16 C | 15 C | 38 C | 120.39
17 C | 15 C | 38 C | 118.07
14 C | 16 C | 15 C | 121.00
14 C | 16 C | 39 C | 118.25
15 C | 16 C | 39 C | 119.27
10 C | 17 C | 15 C | 119.14
10 C | 17 C | 19 C | 120.58
15 C | 17 C | 19 C | 118.61
6 C | 18 C | 20 C | 121.44
6 C | 18 C | 108 C | 120.48
20 C | 18 C | 108 C | 108.11
17 C | 19 C | 20 C | 118.24
17 C | 19 C | 34 C | 121.70
20 C | 19 C | 34 C | 117.52
18 C | 20 C | 19 C | 121.43
18 C | 20 C | 33 C | 108.31
19 C | 20 C | 33 C | 121.45
22 C | 21 C | 27 C | 119.85
22 C | 21 C | 41 C | 117.91
27 C | 21 C | 41 C | 120.42
21 C | 22 C | 23 C | 121.62
21 C | 22 C | 26 C | 117.37
23 C | 22 C | 26 C | 118.08
22 C | 23 C | 24 C | 120.88
22 C | 23 C | 43 C | 118.87
24 C | 23 C | 43 C | 118.97
23 C | 24 C | 25 C | 121.25
23 C | 24 C | 105 C | 119.74
25 C | 24 C | 105 C | 118.09
24 C | 25 C | 45 C | 120.02
24 C | 25 C | 189 C | 120.49
45 C | 25 C | 189 C | 118.75
12 C | 26 C | 22 C | 121.36
12 C | 26 C | 102 C | 108.36
22 C | 26 C | 102 C | 120.36
11 C | 27 C | 21 C | 119.78
11 C | 27 C | 40 C | 118.12
21 C | 27 C | 40 C | 120.45
29 C | 28 C | 34 C | 119.54
29 C | 28 C | 50 C | 117.72
34 C | 28 C | 50 C | 121.12
28 C | 29 C | 30 C | 121.12
28 C | 29 C | 33 C | 117.33
30 C | 29 C | 33 C | 118.99
29 C | 30 C | 31 C | 120.71
29 C | 30 C | 52 C | 119.02
31 C | 30 C | 52 C | 119.00
30 C | 31 C | 32 C | 120.51
30 C | 31 C | 109 C | 119.64
32 C | 31 C | 109 C | 118.70
31 C | 32 C | 54 C | 120.04
31 C | 32 C | 141 C | 120.00
54 C | 32 C | 141 C | 119.02
20 C | 33 C | 29 C | 121.67
20 C | 33 C | 107 C | 109.21
29 C | 33 C | 107 C | 119.88
19 C | 34 C | 28 C | 120.76
19 C | 34 C | 35 C | 118.18
28 C | 34 C | 35 C | 119.51
34 C | 35 C | 38 C | 118.71
34 C | 35 C | 48 C | 119.09
38 C | 35 C | 48 C | 120.69
37 C | 36 C | 39 C | 122.43
37 C | 36 C | 58 C | 108.74
39 C | 36 C | 58 C | 120.97
36 C | 37 C | 38 C | 121.92
36 C | 37 C | 47 C | 109.15
38 C | 37 C | 47 C | 121.02
15 C | 38 C | 35 C | 122.07
15 C | 38 C | 37 C | 117.26
35 C | 38 C | 37 C | 118.25
16 C | 39 C | 36 C | 117.32
16 C | 39 C | 40 C | 121.12
36 C | 39 C | 40 C | 119.19
27 C | 40 C | 39 C | 119.45
27 C | 40 C | 56 C | 119.22
39 C | 40 C | 56 C | 119.83
21 C | 41 C | 42 C | 118.83
21 C | 41 C | 55 C | 119.29
42 C | 41 C | 55 C | 120.20
41 C | 42 C | 43 C | 121.56
41 C | 42 C | 60 C | 117.97
43 C | 42 C | 60 C | 117.84
23 C | 43 C | 42 C | 117.65
23 C | 43 C | 44 C | 119.76
42 C | 43 C | 44 C | 121.27
43 C | 44 C | 45 C | 121.11
43 C | 44 C | 127 C | 120.18
45 C | 44 C | 127 C | 117.51
25 C | 45 C | 44 C | 118.87
25 C | 45 C | 190 C | 119.38
44 C | 45 C | 190 C | 120.75
47 C | 46 C | 48 C | 117.73
47 C | 46 C | 88 C | 118.87
48 C | 46 C | 88 C | 120.85
37 C | 47 C | 46 C | 122.14
37 C | 47 C | 59 C | 107.54
46 C | 47 C | 59 C | 120.76
35 C | 48 C | 46 C | 118.72
35 C | 48 C | 49 C | 121.33
46 C | 48 C | 49 C | 118.44
48 C | 49 C | 50 C | 119.65
48 C | 49 C | 76 C | 119.76
50 C | 49 C | 76 C | 118.96
28 C | 50 C | 49 C | 119.30
28 C | 50 C | 51 C | 119.61
49 C | 50 C | 51 C | 119.34
50 C | 51 C | 52 C | 121.02
50 C | 51 C | 78 C | 118.53
52 C | 51 C | 78 C | 117.56
30 C | 52 C | 51 C | 118.00
30 C | 52 C | 53 C | 120.39
51 C | 52 C | 53 C | 120.27
52 C | 53 C | 54 C | 120.59
52 C | 53 C | 117 C | 120.94
54 C | 53 C | 117 C | 117.50
32 C | 54 C | 53 C | 119.45
32 C | 54 C | 140 C | 120.30
53 C | 54 C | 140 C | 119.52
41 C | 55 C | 56 C | 120.14
41 C | 55 C | 68 C | 119.11
56 C | 55 C | 68 C | 119.19
40 C | 56 C | 55 C | 120.48
40 C | 56 C | 57 C | 118.85
55 C | 56 C | 57 C | 119.15
56 C | 57 C | 58 C | 117.99
56 C | 57 C | 82 C | 120.97
58 C | 57 C | 82 C | 118.48
36 C | 58 C | 57 C | 121.74
36 C | 58 C | 59 C | 107.59
57 C | 58 C | 59 C | 121.01
47 C | 59 C | 58 C | 106.97
47 C | 59 C | 84 C | 121.22
58 C | 59 C | 84 C | 121.35
42 C | 60 C | 67 C | 120.82
42 C | 60 C | 125 C | 120.40
67 C | 60 C | 125 C | 109.36
62 C | 61 C | 80 C | 118.52
62 C | 61 C | 81 C | 119.63
80 C | 61 C | 81 C | 120.08
61 C | 62 C | 63 C | 121.25
61 C | 62 C | 66 C | 117.84
63 C | 62 C | 66 C | 117.97
62 C | 63 C | 64 C | 120.65
62 C | 63 C | 97 C | 118.68
64 C | 63 C | 97 C | 119.33
63 C | 64 C | 65 C | 120.94
63 C | 64 C | 129 C | 120.09
65 C | 64 C | 129 C | 118.03
64 C | 65 C | 99 C | 120.04
64 C | 65 C | 175 C | 120.35
99 C | 65 C | 175 C | 118.92
62 C | 66 C | 67 C | 121.05
62 C | 66 C | 126 C | 120.60
67 C | 66 C | 126 C | 108.32
60 C | 67 C | 66 C | 107.93
60 C | 67 C | 68 C | 121.69
66 C | 67 C | 68 C | 121.67
55 C | 68 C | 67 C | 118.51
55 C | 68 C | 81 C | 120.18
67 C | 68 C | 81 C | 118.82
70 C | 69 C | 77 C | 121.00
70 C | 69 C | 113 C | 120.22
77 C | 69 C | 113 C | 109.41
69 C | 70 C | 71 C | 118.21
69 C | 70 C | 74 C | 117.70
71 C | 70 C | 74 C | 121.47
70 C | 71 C | 72 C | 121.04
70 C | 71 C | 92 C | 118.21
72 C | 71 C | 92 C | 119.44
71 C | 72 C | 73 C | 120.83
71 C | 72 C | 115 C | 119.95
73 C | 72 C | 115 C | 118.08
72 C | 73 C | 94 C | 119.49
72 C | 73 C | 162 C | 120.51
94 C | 73 C | 162 C | 119.09
70 C | 74 C | 75 C | 120.31
70 C | 74 C | 85 C | 118.33
75 C | 74 C | 85 C | 119.74
74 C | 75 C | 76 C | 119.22
74 C | 75 C | 88 C | 120.38
76 C | 75 C | 88 C | 118.86
49 C | 76 C | 75 C | 119.98
49 C | 76 C | 77 C | 119.31
75 C | 76 C | 77 C | 118.23
69 C | 77 C | 76 C | 121.86
69 C | 77 C | 78 C | 107.83
76 C | 77 C | 78 C | 121.54
51 C | 78 C | 77 C | 120.72
51 C | 78 C | 114 C | 121.01
77 C | 78 C | 114 C | 108.23
80 C | 79 C | 83 C | 119.89
80 C | 79 C | 89 C | 119.46
83 C | 79 C | 89 C | 119.19
61 C | 80 C | 79 C | 119.89
61 C | 80 C | 96 C | 118.61
79 C | 80 C | 96 C | 119.88
61 C | 81 C | 68 C | 119.37
61 C | 81 C | 82 C | 120.02
68 C | 81 C | 82 C | 119.02
57 C | 82 C | 81 C | 118.71
57 C | 82 C | 83 C | 119.74
81 C | 82 C | 83 C | 120.07
79 C | 83 C | 82 C | 120.05
79 C | 83 C | 84 C | 118.64
82 C | 83 C | 84 C | 119.89
59 C | 84 C | 83 C | 118.03
59 C | 84 C | 87 C | 118.37
83 C | 84 C | 87 C | 121.18
74 C | 85 C | 86 C | 119.91
74 C | 85 C | 91 C | 118.52
86 C | 85 C | 91 C | 119.84
85 C | 86 C | 87 C | 120.38
85 C | 86 C | 89 C | 119.32
87 C | 86 C | 89 C | 118.77
84 C | 87 C | 86 C | 118.92
84 C | 87 C | 88 C | 119.85
86 C | 87 C | 88 C | 119.83
46 C | 88 C | 75 C | 119.32
46 C | 88 C | 87 C | 119.47
75 C | 88 C | 87 C | 119.77
79 C | 89 C | 86 C | 120.40
79 C | 89 C | 90 C | 118.56
86 C | 89 C | 90 C | 118.64
89 C | 90 C | 95 C | 121.75
89 C | 90 C | 100 C | 121.52
95 C | 90 C | 100 C | 108.03
85 C | 91 C | 92 C | 121.41
85 C | 91 C | 95 C | 117.80
92 C | 91 C | 95 C | 117.85
71 C | 92 C | 91 C | 118.42
71 C | 92 C | 93 C | 119.52
91 C | 92 C | 93 C | 120.72
92 C | 93 C | 94 C | 120.96
92 C | 93 C | 123 C | 120.24
94 C | 93 C | 123 C | 117.83
73 C | 94 C | 93 C | 119.74
73 C | 94 C | 161 C | 119.21
93 C | 94 C | 161 C | 120.35
90 C | 95 C | 91 C | 120.97
90 C | 95 C | 120 C | 108.35
91 C | 95 C | 120 C | 120.66
80 C | 96 C | 97 C | 121.28
80 C | 96 C | 100 C | 117.89
97 C | 96 C | 100 C | 118.16
63 C | 97 C | 96 C | 118.04
63 C | 97 C | 98 C | 119.65
96 C | 97 C | 98 C | 120.96
97 C | 98 C | 99 C | 120.85
97 C | 98 C | 121 C | 120.19
99 C | 98 C | 121 C | 117.76
65 C | 99 C | 98 C | 119.16
65 C | 99 C | 176 C | 119.27
98 C | 99 C | 176 C | 120.64
90 C | 100 C | 96 C | 120.99
90 C | 100 C | 119 C | 109.22
96 C | 100 C | 119 C | 120.35
13 C | 101 C | 102 C | 106.86
13 C | 101 C | 103 C | 122.02
102 C | 101 C | 103 C | 120.68
26 C | 102 C | 101 C | 107.65
26 C | 102 C | 105 C | 121.95
101 C | 102 C | 105 C | 120.19
4 C | 103 C | 101 C | 117.30
4 C | 103 C | 104 C | 120.93
101 C | 103 C | 104 C | 119.19
103 C | 104 C | 106 C | 118.99
103 C | 104 C | 196 C | 120.01
106 C | 104 C | 196 C | 119.23
24 C | 105 C | 102 C | 117.73
24 C | 105 C | 106 C | 120.69
102 C | 105 C | 106 C | 119.56
104 C | 106 C | 105 C | 119.00
104 C | 106 C | 197 C | 119.62
105 C | 106 C | 197 C | 119.91
33 C | 107 C | 108 C | 106.69
33 C | 107 C | 109 C | 121.78
108 C | 107 C | 109 C | 121.00
18 C | 108 C | 107 C | 107.67
18 C | 108 C | 111 C | 121.81
107 C | 108 C | 111 C | 120.07
31 C | 109 C | 107 C | 117.92
31 C | 109 C | 110 C | 120.36
107 C | 109 C | 110 C | 119.13
109 C | 110 C | 112 C | 118.62
109 C | 110 C | 154 C | 119.62
112 C | 110 C | 154 C | 119.94
8 C | 111 C | 108 C | 117.57
8 C | 111 C | 112 C | 121.03
108 C | 111 C | 112 C | 119.22
110 C | 112 C | 111 C | 119.57
110 C | 112 C | 155 C | 119.17
111 C | 112 C | 155 C | 119.70
69 C | 113 C | 114 C | 106.73
69 C | 113 C | 115 C | 121.86
114 C | 113 C | 115 C | 120.87
78 C | 114 C | 113 C | 107.79
78 C | 114 C | 117 C | 121.75
113 C | 114 C | 117 C | 119.96
72 C | 115 C | 113 C | 117.60
72 C | 115 C | 116 C | 120.51
113 C | 115 C | 116 C | 119.31
115 C | 116 C | 118 C | 118.50
115 C | 116 C | 147 C | 119.79
118 C | 116 C | 147 C | 119.95
53 C | 117 C | 114 C | 117.18
53 C | 117 C | 118 C | 121.45
114 C | 117 C | 118 C | 119.18
116 C | 118 C | 117 C | 119.76
116 C | 118 C | 148 C | 119.06
117 C | 118 C | 148 C | 119.67
100 C | 119 C | 120 C | 106.76
100 C | 119 C | 121 C | 121.90
120 C | 119 C | 121 C | 120.65
95 C | 120 C | 119 C | 107.63
95 C | 120 C | 123 C | 121.78
119 C | 120 C | 123 C | 120.05
98 C | 121 C | 119 C | 117.35
98 C | 121 C | 122 C | 120.62
119 C | 121 C | 122 C | 119.35
121 C | 122 C | 124 C | 118.74
121 C | 122 C | 168 C | 120.07
124 C | 122 C | 168 C | 119.36
93 C | 123 C | 120 C | 117.48
93 C | 123 C | 124 C | 120.88
120 C | 123 C | 124 C | 119.48
122 C | 124 C | 123 C | 119.28
122 C | 124 C | 169 C | 119.26
123 C | 124 C | 169 C | 119.92
60 C | 125 C | 126 C | 106.72
60 C | 125 C | 127 C | 122.05
126 C | 125 C | 127 C | 120.58
66 C | 126 C | 125 C | 107.66
66 C | 126 C | 129 C | 121.77
125 C | 126 C | 129 C | 120.11
44 C | 127 C | 125 C | 117.17
44 C | 127 C | 128 C | 120.71
125 C | 127 C | 128 C | 119.41
127 C | 128 C | 130 C | 118.79
127 C | 128 C | 182 C | 120.18
130 C | 128 C | 182 C | 119.19
64 C | 129 C | 126 C | 117.62
64 C | 129 C | 130 C | 120.75
126 C | 129 C | 130 C | 119.54
128 C | 130 C | 129 C | 119.16
128 C | 130 C | 183 C | 119.47
129 C | 130 C | 183 C | 119.88
132 C | 131 C | 134 C | 121.58
132 C | 131 C | 135 C | 108.53
134 C | 131 C | 135 C | 122.36
131 C | 132 C | 133 C | 121.55
131 C | 132 C | 136 C | 109.59
133 C | 132 C | 136 C | 121.84
9 C | 133 C | 132 C | 118.77
9 C | 133 C | 155 C | 120.88
132 C | 133 C | 155 C | 118.70
5 C | 134 C | 131 C | 118.62
5 C | 134 C | 196 C | 120.72
131 C | 134 C | 196 C | 118.39
131 C | 135 C | 137 C | 107.76
131 C | 135 C | 199 C | 121.09
137 C | 135 C | 199 C | 121.65
132 C | 136 C | 137 C | 106.88
132 C | 136 C | 156 C | 121.67
137 C | 136 C | 156 C | 121.81
135 C | 137 C | 136 C | 107.15
135 C | 137 C | 219 C | 121.50
136 C | 137 C | 219 C | 121.03
139 C | 138 C | 141 C | 121.91
139 C | 138 C | 142 C | 107.76
141 C | 138 C | 142 C | 122.24
138 C | 139 C | 140 C | 120.73
138 C | 139 C | 143 C | 110.11
140 C | 139 C | 143 C | 120.82
54 C | 140 C | 139 C | 118.16
54 C | 140 C | 148 C | 122.03
139 C | 140 C | 148 C | 118.21
32 C | 141 C | 138 C | 118.59
32 C | 141 C | 154 C | 120.09
138 C | 141 C | 154 C | 119.08
138 C | 142 C | 144 C | 108.34
138 C | 142 C | 157 C | 120.60
144 C | 142 C | 157 C | 121.64
139 C | 143 C | 144 C | 105.84
139 C | 143 C | 149 C | 121.63
144 C | 143 C | 149 C | 121.91
142 C | 144 C | 143 C | 107.85
142 C | 144 C | 215 C | 121.39
143 C | 144 C | 215 C | 120.54
146 C | 145 C | 148 C | 119.62
146 C | 145 C | 149 C | 118.21
148 C | 145 C | 149 C | 120.13
145 C | 146 C | 147 C | 118.61
145 C | 146 C | 150 C | 119.16
147 C | 146 C | 150 C | 120.00
116 C | 147 C | 146 C | 121.32
116 C | 147 C | 162 C | 117.85
146 C | 147 C | 162 C | 118.97
118 C | 148 C | 140 C | 116.79
118 C | 148 C | 145 C | 121.30
140 C | 148 C | 145 C | 120.55
143 C | 149 C | 145 C | 116.74
143 C | 149 C | 214 C | 118.45
145 C | 149 C | 214 C | 121.42
146 C | 150 C | 151 C | 121.57
146 C | 150 C | 163 C | 117.53
151 C | 150 C | 163 C | 117.47
150 C | 151 C | 212 C | 119.68
150 C | 151 C | 214 C | 117.53
212 C | 151 C | 214 C | 120.67
153 C | 152 C | 155 C | 119.58
153 C | 152 C | 156 C | 118.48
155 C | 152 C | 156 C | 119.84
152 C | 153 C | 154 C | 118.71
152 C | 153 C | 157 C | 118.86
154 C | 153 C | 157 C | 120.14
110 C | 154 C | 141 C | 118.12
110 C | 154 C | 153 C | 121.12
141 C | 154 C | 153 C | 118.86
112 C | 155 C | 133 C | 117.57
112 C | 155 C | 152 C | 121.38
133 C | 155 C | 152 C | 119.59
136 C | 156 C | 152 C | 116.63
136 C | 156 C | 218 C | 118.27
152 C | 156 C | 218 C | 121.77
142 C | 157 C | 153 C | 117.49
142 C | 157 C | 158 C | 117.56
153 C | 157 C | 158 C | 121.63
157 C | 158 C | 216 C | 120.00
157 C | 158 C | 218 C | 117.69
216 C | 158 C | 218 C | 120.23
160 C | 159 C | 162 C | 121.74
160 C | 159 C | 163 C | 108.50
162 C | 159 C | 163 C | 122.35
159 C | 160 C | 161 C | 121.30
159 C | 160 C | 164 C | 109.90
161 C | 160 C | 164 C | 121.92
94 C | 161 C | 160 C | 118.89
94 C | 161 C | 169 C | 120.83
160 C | 161 C | 169 C | 118.79
73 C | 162 C | 147 C | 120.26
73 C | 162 C | 159 C | 118.62
147 C | 162 C | 159 C | 118.97
150 C | 163 C | 159 C | 120.67
150 C | 163 C | 165 C | 122.06
159 C | 163 C | 165 C | 107.55
160 C | 164 C | 165 C | 106.54
160 C | 164 C | 170 C | 121.52
165 C | 164 C | 170 C | 122.05
163 C | 165 C | 164 C | 107.40
163 C | 165 C | 211 C | 121.32
164 C | 165 C | 211 C | 120.78
167 C | 166 C | 169 C | 119.18
167 C | 166 C | 170 C | 118.73
169 C | 166 C | 170 C | 119.95
166 C | 167 C | 168 C | 118.75
166 C | 167 C | 171 C | 118.54
168 C | 167 C | 171 C | 120.35
122 C | 168 C | 167 C | 121.55
122 C | 168 C | 176 C | 117.41
167 C | 168 C | 176 C | 119.10
124 C | 169 C | 161 C | 117.47
124 C | 169 C | 166 C | 121.73
161 C | 169 C | 166 C | 119.41
164 C | 170 C | 166 C | 116.66
164 C | 170 C | 210 C | 118.13
166 C | 170 C | 210 C | 121.70
167 C | 171 C | 172 C | 121.77
167 C | 171 C | 177 C | 117.13
172 C | 171 C | 177 C | 117.56
171 C | 172 C | 208 C | 119.76
171 C | 172 C | 210 C | 117.80
208 C | 172 C | 210 C | 120.23
174 C | 173 C | 176 C | 121.46
174 C | 173 C | 177 C | 108.51
176 C | 173 C | 177 C | 122.54
173 C | 174 C | 175 C | 121.52
173 C | 174 C | 178 C | 109.81
175 C | 174 C | 178 C | 121.87
65 C | 175 C | 174 C | 118.97
65 C | 175 C | 183 C | 120.61
174 C | 175 C | 183 C | 119.00
99 C | 176 C | 168 C | 120.48
99 C | 176 C | 173 C | 118.71
168 C | 176 C | 173 C | 118.58
171 C | 177 C | 173 C | 120.83
171 C | 177 C | 179 C | 121.83
173 C | 177 C | 179 C | 107.50
174 C | 178 C | 179 C | 106.67
174 C | 178 C | 184 C | 121.39
179 C | 178 C | 184 C | 122.21
177 C | 179 C | 178 C | 107.38
177 C | 179 C | 207 C | 121.49
178 C | 179 C | 207 C | 120.68
181 C | 180 C | 183 C | 119.04
181 C | 180 C | 184 C | 119.02
183 C | 180 C | 184 C | 119.89
180 C | 181 C | 182 C | 118.94
180 C | 181 C | 185 C | 118.34
182 C | 181 C | 185 C | 120.46
128 C | 182 C | 181 C | 121.47
128 C | 182 C | 190 C | 117.27
181 C | 182 C | 190 C | 119.33
130 C | 183 C | 175 C | 117.70
130 C | 183 C | 180 C | 121.76
175 C | 183 C | 180 C | 119.22
178 C | 184 C | 180 C | 116.84
178 C | 184 C | 206 C | 118.10
180 C | 184 C | 206 C | 121.68
181 C | 185 C | 186 C | 121.64
181 C | 185 C | 191 C | 116.99
186 C | 185 C | 191 C | 117.95
185 C | 186 C | 204 C | 119.73
185 C | 186 C | 206 C | 118.04
204 C | 186 C | 206 C | 120.10
188 C | 187 C | 190 C | 121.35
188 C | 187 C | 191 C | 108.61
190 C | 187 C | 191 C | 122.39
187 C | 188 C | 189 C | 121.46
187 C | 188 C | 192 C | 109.51
189 C | 188 C | 192 C | 121.89
25 C | 189 C | 188 C | 119.07
25 C | 189 C | 197 C | 120.36
188 C | 189 C | 197 C | 119.00
45 C | 190 C | 182 C | 120.43
45 C | 190 C | 187 C | 118.86
182 C | 190 C | 187 C | 118.39
185 C | 191 C | 187 C | 120.96
185 C | 191 C | 193 C | 121.58
187 C | 191 C | 193 C | 107.70
188 C | 192 C | 193 C | 106.84
188 C | 192 C | 198 C | 121.35
193 C | 192 C | 198 C | 121.88
191 C | 193 C | 192 C | 107.24
191 C | 193 C | 203 C | 121.28
192 C | 193 C | 203 C | 120.98
195 C | 194 C | 197 C | 118.95
195 C | 194 C | 198 C | 118.89
197 C | 194 C | 198 C | 120.01
194 C | 195 C | 196 C | 119.12
194 C | 195 C | 199 C | 118.34
196 C | 195 C | 199 C | 120.27
104 C | 196 C | 134 C | 117.36
104 C | 196 C | 195 C | 121.34
134 C | 196 C | 195 C | 119.43
106 C | 197 C | 189 C | 117.77
106 C | 197 C | 194 C | 121.64
189 C | 197 C | 194 C | 119.17
192 C | 198 C | 194 C | 116.81
192 C | 198 C | 202 C | 118.03
194 C | 198 C | 202 C | 121.69
135 C | 199 C | 195 C | 117.03
135 C | 199 C | 200 C | 117.79
195 C | 199 C | 200 C | 121.81
199 C | 200 C | 202 C | 117.95
199 C | 200 C | 220 C | 119.79
202 C | 200 C | 220 C | 120.15
202 C | 201 C | 203 C | 120.87
202 C | 201 C | 222 C | 119.26
203 C | 201 C | 222 C | 117.97
198 C | 202 C | 200 C | 118.31
198 C | 202 C | 201 C | 119.16
200 C | 202 C | 201 C | 120.27
193 C | 203 C | 201 C | 117.78
193 C | 203 C | 204 C | 117.08
201 C | 203 C | 204 C | 122.56
186 C | 204 C | 203 C | 121.11
186 C | 204 C | 223 C | 118.91
203 C | 204 C | 223 C | 118.15
206 C | 205 C | 207 C | 121.08
206 C | 205 C | 226 C | 118.92
207 C | 205 C | 226 C | 118.11
184 C | 206 C | 186 C | 118.31
184 C | 206 C | 205 C | 118.79
186 C | 206 C | 205 C | 120.65
179 C | 207 C | 205 C | 117.83
179 C | 207 C | 208 C | 116.76
205 C | 207 C | 208 C | 122.87
172 C | 208 C | 207 C | 121.35
172 C | 208 C | 227 C | 119.09
207 C | 208 C | 227 C | 117.71
210 C | 209 C | 211 C | 120.96
210 C | 209 C | 230 C | 119.09
211 C | 209 C | 230 C | 118.02
170 C | 210 C | 172 C | 118.51
170 C | 210 C | 209 C | 118.86
172 C | 210 C | 209 C | 120.29
165 C | 211 C | 209 C | 117.92
165 C | 211 C | 212 C | 116.66
209 C | 211 C | 212 C | 122.87
151 C | 212 C | 211 C | 121.55
151 C | 212 C | 231 C | 118.90
211 C | 212 C | 231 C | 117.77
214 C | 213 C | 215 C | 120.69
214 C | 213 C | 234 C | 119.02
215 C | 213 C | 234 C | 118.41
149 C | 214 C | 151 C | 118.94
149 C | 214 C | 213 C | 118.81
151 C | 214 C | 213 C | 120.02
144 C | 215 C | 213 C | 118.22
144 C | 215 C | 216 C | 116.77
213 C | 215 C | 216 C | 122.53
158 C | 216 C | 215 C | 121.29
158 C | 216 C | 235 C | 119.20
215 C | 216 C | 235 C | 117.76
218 C | 217 C | 219 C | 120.73
218 C | 217 C | 238 C | 119.28
219 C | 217 C | 238 C | 118.14
156 C | 218 C | 158 C | 118.61
156 C | 218 C | 217 C | 119.01
158 C | 218 C | 217 C | 120.20
137 C | 219 C | 217 C | 117.89
137 C | 219 C | 220 C | 116.92
217 C | 219 C | 220 C | 122.69
200 C | 220 C | 219 C | 121.06
200 C | 220 C | 239 C | 119.23
219 C | 220 C | 239 C | 117.93
222 C | 221 C | 223 C | 122.98
222 C | 221 C | 224 C | 117.54
223 C | 221 C | 224 C | 117.21
201 C | 222 C | 221 C | 118.33
201 C | 222 C | 239 C | 120.70
221 C | 222 C | 239 C | 119.25
204 C | 223 C | 221 C | 118.44
204 C | 223 C | 226 C | 120.64
221 C | 223 C | 226 C | 119.21
221 C | 224 C | 228 C | 123.07
221 C | 224 C | 240 C | 122.86
228 C | 224 C | 240 C | 107.96
226 C | 225 C | 227 C | 123.22
226 C | 225 C | 228 C | 117.24
227 C | 225 C | 228 C | 117.27
205 C | 226 C | 223 C | 120.77
205 C | 226 C | 225 C | 117.97
223 C | 226 C | 225 C | 119.52
208 C | 227 C | 225 C | 118.62
208 C | 227 C | 230 C | 120.35
225 C | 227 C | 230 C | 119.29
224 C | 228 C | 225 C | 123.01
224 C | 228 C | 232 C | 107.99
225 C | 228 C | 232 C | 122.87
230 C | 229 C | 231 C | 123.20
230 C | 229 C | 232 C | 117.38
231 C | 229 C | 232 C | 117.17
209 C | 230 C | 227 C | 120.95
209 C | 230 C | 229 C | 117.99
227 C | 230 C | 229 C | 119.29
212 C | 231 C | 229 C | 118.64
212 C | 231 C | 234 C | 120.18
229 C | 231 C | 234 C | 119.50
228 C | 232 C | 229 C | 123.12
228 C | 232 C | 236 C | 107.99
229 C | 232 C | 236 C | 122.79
234 C | 233 C | 235 C | 122.95
234 C | 233 C | 236 C | 117.39
235 C | 233 C | 236 C | 117.46
213 C | 234 C | 231 C | 121.20
213 C | 234 C | 233 C | 117.92
231 C | 234 C | 233 C | 119.20
216 C | 235 C | 233 C | 118.86
216 C | 235 C | 238 C | 120.25
233 C | 235 C | 238 C | 119.23
232 C | 236 C | 233 C | 123.19
232 C | 236 C | 240 C | 108.01
233 C | 236 C | 240 C | 122.75
238 C | 237 C | 239 C | 122.92
238 C | 237 C | 240 C | 117.48
239 C | 237 C | 240 C | 117.38
217 C | 238 C | 235 C | 120.83
217 C | 238 C | 237 C | 118.17
235 C | 238 C | 237 C | 119.31
220 C | 239 C | 222 C | 120.39
220 C | 239 C | 237 C | 118.64
222 C | 239 C | 237 C | 119.27
224 C | 240 C | 236 C | 108.06
224 C | 240 C | 237 C | 122.93
236 C | 240 C | 237 C | 123.01
------------------------------------------------------------------------------
number of included internuclear angles: 720
==============================================================================
library name resolved from: environment
library file name is: </app/software/NWChem/7.0.2-intel-2021b/data/libraries/>
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-31g* on all atoms
NWChem DFT Module
-----------------
c240
Basis "ao basis" -> "ao basis" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.04752490E+03 0.001835
1 S 4.57369510E+02 0.014037
1 S 1.03948690E+02 0.068843
1 S 2.92101550E+01 0.232184
1 S 9.28666300E+00 0.467941
1 S 3.16392700E+00 0.362312
2 S 7.86827240E+00 -0.119332
2 S 1.88128850E+00 -0.160854
2 S 5.44249300E-01 1.143456
3 P 7.86827240E+00 0.068999
3 P 1.88128850E+00 0.316424
3 P 5.44249300E-01 0.744308
4 S 1.68714400E-01 1.000000
5 P 1.68714400E-01 1.000000
6 D 8.00000000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31g* 6 15 3s2p1d
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31g* 6 15 3s2p1d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 240
No. of electrons : 1440
Alpha electrons : 720
Beta electrons : 720
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 4
This is a Direct SCF calculation.
AO basis - number of functions: 3600
number of shells: 1440
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 11760
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 4 iters 4 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -9038.46099563
Non-variational initial energy
------------------------------
Total energy = -9227.773601
1-e energy = -155477.628661
2-e energy = 74518.540306
HOMO = -0.162636
LUMO = -0.107661
Time after variat. SCF: 23.2
Time prior to 1st pass: 23.2
Grid_pts file = /net/pr2/scratch/people/plgklimas/slurm_jobdir/404406/tmp/c240_dat.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 21 Max. recs in file = 10554690
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): ********** 2305843009182254798
Stack Space remaining (MW): 262.07 262067068
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -9134.7856948516 -8.09D+04 5.16D-02 1.96D+01 178.8
d= 0,ls=0.0,diis 2 -9136.2272034921 -1.44D+00 5.15D-02 4.91D+00 334.9
d= 0,ls=0.0,diis 3 -9135.5886594194 6.39D-01 1.20D-03 9.42D+00 470.7
d= 0,ls=0.0,diis 4 -9136.8567417558 -1.27D+00 3.08D-02 2.39D-01 607.1
Calculation failed to converge
------------------------------
Total DFT energy = -9136.856741755793
One electron energy = -155556.626671600185
Coulomb energy = 75980.853130174568
Exchange-Corr. energy = -1292.397954084771
Nuclear repulsion energy = 71731.314753754588
Numeric. integr. density = 1439.999946966566
Total iterative time = 584.1s
-----------------------
Performance information
-----------------------
Timer overhead = 5.67D-08 seconds/call
Nr. of calls CPU time (s) Wall time (s) GFlops
--------------- ------------------- ------------------------------ -------------------
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
dft: 1-e 4 4 4 3.28E-2 3.46E-2 3.48E-2 3.49E-2 3.50E-2 3.50E-2 8.75E-3 0.0 0.0 0.0
dft: gues 1 1 1 18. 19. 19. 19. 19. 19. 19. 0.0 0.0 0.0
dft: xc 4 4 4 5.58E+2 5.73E+2 5.73E+2 5.76E+2 5.76E+2 5.76E+2 1.44E+2 0.0 0.0 0.0
dft:fck2e 4 4 4 5.24E+2 5.39E+2 5.40E+2 5.42E+2 5.43E+2 5.43E+2 1.36E+2 0.0 0.0 0.0
dft:gvxc 4 4 4 33. 33. 34. 34. 34. 34. 8.4 0.0 0.0 0.0
dft:xmrge 4 4 4 3.28E-2 3.81E-2 4.00E-2 3.30E-2 3.84E-2 4.02E-2 1.00E-2 0.0 0.0 0.0
dft:xcopy 4 4 4 1.78E-3 1.34E-2 2.48E-2 1.78E-3 1.35E-2 2.49E-2 6.23E-3 0.0 0.0 0.0
dft:ssw 1312 1715 2197 4.3 5.9 7.8 4.3 6.0 7.8 3.56E-3 0.0 0.0 0.0
dft:xcrho 112 142 176 15. 18. 21. 15. 18. 21. 0.12 0.0 0.0 0.0
dft:tabcd 76 104 140 2.7 4.4 5.8 2.7 4.4 5.8 4.12E-2 0.0 0.0 0.0
dft:ebf 132 212 268 0.24 0.35 0.42 0.24 0.35 0.42 1.57E-3 0.0 0.0 0.0
dft:excf 76 104 140 2.90E-2 4.49E-2 5.84E-2 2.91E-2 4.52E-2 5.87E-2 4.19E-4 0.0 0.0 0.0
dft:diag 5 5 5 2.5 2.5 2.5 2.6 2.6 2.6 0.52 0.0 0.0 0.0
dft:vcoul 4 4 4 3.86E-3 5.59E-3 6.61E-3 4.94E-3 5.78E-3 6.62E-3 1.66E-3 0.0 0.0 0.0
dft:bld12 4 4 4 1.3 1.3 1.3 1.3 1.3 1.3 0.32 0.0 0.0 0.0
dft:diis 4 4 4 3.3 3.3 3.3 3.3 3.3 3.3 0.83 0.0 0.0 0.0
dft:fockb 4 4 4 5.58E+2 5.73E+2 5.74E+2 5.76E+2 5.76E+2 5.76E+2 1.44E+2 0.0 0.0 0.0
dft:dgemm 33 33 33 5.4 5.4 5.4 5.4 5.4 5.4 0.16 0.0 0.0 0.0
dft:scfen 1 1 1 0.45 0.55 0.55 0.56 0.56 0.56 0.56 0.0 0.0 0.0
dft:scf 1 1 1 5.85E+2 6.00E+2 6.01E+2 6.04E+2 6.04E+2 6.04E+2 6.04E+2 0.0 0.0 0.0
dft:total 1 1 1 5.88E+2 6.03E+2 6.04E+2 6.07E+2 6.07E+2 6.07E+2 6.07E+2 0.0 0.0 0.0
The average no. of pstat calls per process was 2.36D+03
with a timing overhead of 1.34D-04s
!! warning: dft energy failed
Task times cpu: 602.3s wall: 607.4s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 98 98 8.16e+04 1.71e+04 2.02e+04 0 0 548
number of processes/call 5.69e+00 7.74e+00 2.00e+00 0.00e+00 0.00e+00
bytes total: 2.57e+09 1.01e+09 4.70e+08 0.00e+00 0.00e+00 4.38e+03
bytes remote: 2.42e+09 9.38e+08 4.34e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 47622600 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'gridpts', handle 113, address 0x1847e9b0:
type of elements: double precision
number of elements: 57247252
address of client space: 0x1847ea40
index for client space: 12168833
total number of bytes: 457978168
MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 1 0
maximum number of blocks 21 53
current total bytes 457978168 0
maximum total bytes 461227824 599343416
maximum total K-bytes 461228 599344
maximum total M-bytes 462 600
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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: 602.6s wall: 608.0s
real 10m24,710s
user 0m0,018s
sys 0m0,050s
Test completed, rc=0,