CCL:G: Error with TDDFT Calculation
- From: "Lawal Ogunfowora"
<logunfow*purdue.edu>
- Subject: CCL:G: Error with TDDFT Calculation
- Date: Sat, 16 Apr 2022 00:16:46 -0400
Sent to CCL by: "Lawal Ogunfowora" [logunfow^-^purdue.edu]
I am trying to run TD-DFT calculation for an oligomer and I am done with the
opt/freq calculation but the TDSCF calculation is not giving the excited state
values: please see the output file below: kindly advise; thank you!
Cite this work as:
Gaussian 16, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: ES64L-G16RevB.01 20-Dec-2017
15-Apr-2022
******************************************
%NProcShared=48
Will use up to 48 processors via shared memory.
%mem=180GB
%chk = /scratch/bell/logunfow/gaussian/P1_tddft.chk
--------------------------------------------------------------
# td=(nstates=15) b3lyp/6-31g scrf=(iefpcm,solvent=chloroform)
--------------------------------------------------------------
1/38=1,172=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,11=9,25=1,30=1,70=2201,72=7,74=-5/1,2,3,8;
4//1;
5/5=2,38=5,53=7/2;
8/6=1,10=2,108=15/1;
9/41=15,42=1,70=2/14;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
--
P1
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -12.15656 -3.90422 -2.35788
C -10.76293 -3.94982 -2.0829
C -12.6768 -5.08496 -2.85642
C -10.17689 -5.17256 -2.36551
S -11.39536 -6.28604 -2.99324
O -12.95303 -2.81289 -2.12912
O -10.04472 -2.88337 -1.59419
C -12.34469 -1.53601 -2.36406
C -10.69231 -2.13866 -0.55027
C -11.61778 -1.02363 -1.1047
H -9.89054 -1.69621 0.04448
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H -13.16055 -0.86063 -2.62607
H -11.65521 -1.60348 -3.21201
C -12.64207 -0.69244 -0.00942
C -10.79065 0.20367 -1.51272
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H -13.21958 -1.58426 0.24631
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H -11.41057 0.95513 -2.01096
H -9.98528 -0.08452 -2.19408
C -14.63732 0.56699 0.24651
C -9.24794 1.71197 -0.49984
O -14.79344 0.05179 1.33669
O -8.87207 2.05449 -1.60135
C -15.6566 1.466 -0.45221
C -8.68596 2.17501 0.83475
C -16.69809 1.98563 0.56027
C -15.02569 2.53063 -1.38181
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C -7.57745 1.16075 1.24873
C -8.14553 3.61595 0.77288
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C -7.17517 1.20779 2.73262
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C -3.72197 -1.40414 6.30681
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H -3.27297 2.14267 9.45863
C 6.69451 -5.92195 0.05354
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C 8.72539 -6.70257 -0.83618
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O 9.53291 -7.61052 -1.46932
C 7.63975 -9.12759 -1.38768
C 8.78608 -8.5747 -2.22207
H 9.48995 -9.36535 -2.49146
H 8.39684 -8.11001 -3.13744
H 7.06502 -9.86522 -1.95249
H 8.03265 -9.59755 -0.4763
C 10.47042 -4.88511 -0.51525
S 11.84189 -5.73708 -1.22168
C 12.89754 -4.33226 -1.05361
C 10.84043 -3.59078 -0.19214
C 12.18483 -3.27455 -0.5144
O 9.95283 -2.68916 0.33435
O 12.72184 -2.02004 -0.37933
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C 12.71605 -1.45156 0.93758
C 11.33902 -0.93022 1.40871
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H 13.09267 -2.1898 1.65894
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C 10.80619 0.1015 0.40473
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C 17.72068 1.71094 4.26914
H 16.5465 2.59965 2.67946
H 16.50651 3.49004 4.19508
C 19.04892 2.39461 3.92296
H 17.7138 0.69679 3.84459
H 17.65367 1.58225 5.35895
H 14.04502 2.58955 2.47797
C 20.28211 1.63075 4.42076
H 19.05699 3.40961 4.34551
H 19.11762 2.52307 2.83268
C 21.60435 2.31998 4.07104
H 20.27477 0.61669 3.99844
H 20.21235 1.5045 5.50971
H 21.72085 2.42845 2.98656
H 22.46341 1.75079 4.44053
H 21.65664 3.32318 4.50926
C 12.446 4.59319 3.56167
H 14.51803 4.44936 4.13783
H 13.41104 3.67935 5.27081
C 12.21642 5.97682 4.18196
H 11.52669 4.00026 3.65666
H 12.6325 4.70533 2.4839
C 11.03387 6.73619 3.56862
H 13.13015 6.57913 4.07496
H 12.05291 5.86485 5.26314
C 10.8091 8.12196 4.18578
H 10.12037 6.1353 3.68427
H 11.19082 6.8417 2.48563
C 9.61568 8.87575 3.58685
H 10.66329 8.01612 5.27032
H 11.71926 8.7262 4.06136
C 9.39528 10.26428 4.1995
H 8.70424 8.27436 3.71697
H 9.75671 8.9775 2.50115
C 8.20009 11.00932 3.59769
H 9.25476 10.16235 5.28425
H 10.30528 10.8656 4.06816
H 7.26943 10.44943 3.7445
H 8.3276 11.15762 2.51929
H 8.0699 11.99546 4.05532
C 6.26876 0.14431 -0.66622
H 5.63531 1.03239 1.19442
H 6.98224 -0.08128 1.36831
C 5.18136 -0.9388 -0.64256
H 7.18888 -0.25694 -1.10944
H 5.9454 0.96459 -1.32355
C 4.7594 -1.45387 -2.02813
H 4.2962 -0.53122 -0.13555
H 5.52245 -1.78424 -0.03018
C 5.85186 -2.20674 -2.79995
H 4.40463 -0.60835 -2.63718
H 3.89435 -2.11878 -1.90376
C 5.35635 -2.76812 -4.13641
H 6.23181 -3.02608 -2.17554
H 6.70663 -1.54364 -2.98329
H 6.15236 -3.30027 -4.66794
H 4.99576 -1.96821 -4.79404
H 4.52781 -3.47004 -3.98751
C 6.50723 3.36281 2.57158
H 8.59412 3.24401 2.06531
H 7.98409 1.79313 2.84483
C 6.75618 4.12405 3.88
H 6.23108 4.08177 1.78697
H 5.6423 2.69967 2.69659
C 5.56188 4.97205 4.33398
H 7.63469 4.7745 3.75806
H 7.01769 3.40985 4.67394
C 5.82428 5.75456 5.62657
H 4.68598 4.32273 4.4718
H 5.29304 5.67542 3.53294
C 4.63438 6.60759 6.08228
H 6.70152 6.40255 5.48571
H 6.09452 5.05214 6.42808
C 4.89823 7.39119 7.37386
H 3.75774 5.9596 6.22562
H 4.36259 7.31041 5.28149
C 3.70279 8.23555 7.82524
H 5.17224 6.68881 8.1728
H 5.7721 8.04118 7.23021
H 2.8235 7.60855 8.01314
H 3.42482 8.97025 7.06091
H 3.92299 8.78306 8.74751
C 14.29046 -4.36773 -1.40338
S 15.31598 -2.93004 -1.3777
C 16.76517 -3.85462 -1.77866
C 15.05442 -5.46682 -1.74821
C 16.43224 -5.18403 -1.94549
O 14.53822 -6.72753 -1.89041
O 17.34354 -6.16398 -2.23571
C 15.54434 -7.747 -1.84094
C 16.72987 -7.36685 -2.7151
H 15.06954 -8.66265 -2.20047
H 15.87247 -7.8937 -0.8034
H 17.50298 -8.13795 -2.68342
H 16.40232 -7.22553 -3.75324
C -14.04011 -5.35217 -3.22434
S -15.34896 -4.23002 -2.8436
C -14.5543 -6.45342 -3.88256
C -15.95825 -6.4033 -4.09025
C -16.56435 -5.27114 -3.58375
O -16.63626 -7.38985 -4.75598
O -13.792 -7.51724 -4.28946
C -15.88746 -8.60821 -4.85288
C -14.45286 -8.32292 -5.27269
H -13.87683 -9.24792 -5.34868
H -14.44007 -7.80907 -6.243
H -16.39835 -9.22292 -5.59741
H -15.89971 -9.12781 -3.88572
C -17.95754 -4.90641 -3.62007
S -19.1431 -5.75152 -4.61342
C -20.43095 -4.71234 -4.08266
C -19.97961 -3.76049 -3.21348
C -18.57822 -3.86953 -2.94941
H -21.43994 -4.85096 -4.44142
O -20.76909 -2.76731 -2.68757
O -17.88916 -2.99166 -2.15344
C -20.82129 -2.71367 -1.25661
C -18.31967 -2.91559 -0.78474
C -19.58797 -2.05782 -0.59188
H -17.48084 -2.45821 -0.25674
H -18.47506 -3.92244 -0.38
H -20.96146 -3.72661 -0.85631
H -21.71191 -2.12307 -1.03187
C -19.92067 -1.97327 0.91546
C -19.31844 -0.66477 -1.17378
O -18.79188 -1.53807 1.70007
H -20.25342 -2.94334 1.29098
H -20.70261 -1.22707 1.07264
O -20.52062 0.12778 -1.04053
H -19.04619 -0.72882 -2.22767
H -18.50543 -0.1754 -0.63135
C -18.19152 -2.47456 2.49872
C -20.45661 1.3927 -1.5178
O -18.53716 -3.63631 2.51888
O -19.44211 1.8753 -1.98137
C -17.08677 -1.84925 3.3365
C -21.79508 2.10645 -1.42915
C -16.14602 -2.93704 3.90925
C -17.75165 -0.95611 4.41966
H -16.52202 -1.18858 2.66641
C -22.39835 2.19455 -2.85411
C -21.59251 3.4932 -0.77765
H -22.45238 1.50597 -0.79148
C -22.69833 0.84687 -3.53335
H -21.69723 2.76614 -3.47433
H -23.32359 2.77997 -2.80342
C -23.83637 0.04181 -2.89095
H -21.79232 0.22788 -3.56425
H -22.95812 1.04678 -4.58121
C -24.12032 -1.28038 -3.61519
H -24.7491 0.65541 -2.87389
H -23.59598 -0.17416 -1.84123
C -25.27752 -2.07819 -3.00138
H -23.20985 -1.89479 -3.60919
H -24.34512 -1.07437 -4.67174
C -25.55001 -3.40075 -3.72411
H -26.18794 -1.46319 -3.00862
H -25.0582 -2.27925 -1.94349
H -26.38057 -3.94674 -3.26477
H -24.66953 -4.05308 -3.69971
H -25.8049 -3.23169 -4.77652
C -16.76304 -0.14363 5.26437
H -18.3568 -1.59468 5.07838
H -18.44694 -0.26769 3.92498
C -17.46316 0.78015 6.26978
H -16.12524 0.45397 4.5991
H -16.09198 -0.81982 5.80888
C -16.49026 1.59409 7.13128
H -18.11266 0.18074 6.92382
H -18.12977 1.46695 5.72883
C -17.18656 2.52433 8.13211
H -15.8383 2.19053 6.47708
H -15.82566 0.90828 7.67618
C -16.20779 3.33336 8.98834
H -17.84867 3.21042 7.58651
H -17.83936 1.9293 8.78533
H -15.56566 3.96585 8.36488
H -15.55426 2.67513 9.57216
H -16.73481 3.98645 9.69156
C -22.8927 4.22966 -0.43081
H -20.97556 4.10838 -1.44352
H -21.00789 3.36528 0.14321
C -22.64651 5.56137 0.29054
H -23.51963 3.58523 0.20208
H -23.47479 4.42193 -1.34086
C -23.93602 6.31461 0.6405
H -22.01146 6.20121 -0.33843
H -22.07259 5.37627 1.20968
C -23.6823 7.64552 1.36196
H -24.56904 5.67606 1.27376
H -24.50735 6.49023 -0.28036
C -24.95147 8.3971 1.7951
H -23.07807 8.29828 0.71562
H -23.06787 7.45081 2.25149
C -25.82125 8.91586 0.64157
H -24.65816 9.24984 2.42257
H -25.55774 7.744 2.43955
C -27.03386 9.71856 1.12306
H -26.16719 8.07576 0.0266
H -25.20567 9.54261 -0.01855
H -27.68452 9.10901 1.76057
H -27.6362 10.07907 0.28284
H -26.72411 10.5914 1.70911
C -14.65356 -2.58669 3.81912
H -16.32242 -3.87434 3.37218
H -16.41776 -3.14363 4.95306
C -13.74801 -3.71248 4.33324
H -14.44234 -1.66524 4.37636
H -14.40303 -2.3603 2.77461
C -12.25141 -3.41674 4.17397
H -13.98947 -4.64275 3.79934
H -13.97025 -3.90754 5.39239
C -11.35088 -4.55021 4.68398
H -12.00244 -2.48828 4.70825
H -12.04186 -3.22101 3.11385
C -9.84171 -4.28424 4.55945
H -11.59808 -5.47727 4.14689
H -11.59073 -4.74079 5.73892
C -9.31666 -4.21 3.11894
H -9.29868 -5.07983 5.08783
H -9.59223 -3.35043 5.08503
C -7.79877 -4.02013 3.03952
H -9.59764 -5.12878 2.58622
H -9.80963 -3.38795 2.58428
H -7.45448 -3.98303 2.00108
H -7.27069 -4.84241 3.53569
H -7.48956 -3.08912 3.52951
C 18.07466 -3.2541 -1.80212
S 19.52027 -4.20118 -1.46257
C 20.56167 -2.7872 -1.55759
C 18.41324 -1.9292 -2.01612
C 19.80659 -1.67216 -1.86992
O 17.49514 -1.00669 -2.4439
O 20.39897 -0.457 -2.10582
C 17.39142 0.22867 -1.7266
C 19.87551 0.6685 -1.39796
C 18.54902 1.21485 -1.98186
H 20.65885 1.42894 -1.47512
H 19.74366 0.41556 -0.33734
H 17.30858 0.03029 -0.64961
H 16.45543 0.66661 -2.07306
C 18.27353 2.51674 -1.19844
C 18.78151 1.47579 -3.47902
O 17.16631 3.26207 -1.73271
H 19.14161 3.17919 -1.27967
H 18.08341 2.3037 -0.14295
O 17.53007 1.71265 -4.15078
H 19.26281 0.61112 -3.93891
H 19.44086 2.33759 -3.62316
C 16.06132 3.43312 -0.9586
C 17.63897 2.13808 -5.4342
O 15.91887 2.91757 0.13195
O 18.70485 2.36619 -5.96794
C 15.09271 4.39384 -1.63024
C 16.28332 2.30911 -6.09807
C 15.59774 5.83726 -1.35028
C 13.64684 4.16317 -1.16162
H 15.17549 4.22091 -2.70926
C 16.26575 1.56577 -7.45156
C 16.0134 3.82747 -6.24736
H 15.52657 1.88409 -5.43073
C 16.64288 0.07516 -7.39973
H 16.95698 2.08084 -8.12922
H 15.26271 1.66451 -7.8825
C 15.75136 -0.79614 -6.50368
H 17.689 -0.0244 -7.08222
H 16.6055 -0.31451 -8.426
C 16.05425 -2.29464 -6.63194
H 15.87351 -0.50074 -5.4536
H 14.69531 -0.61886 -6.75565
C 15.17934 -3.1742 -5.73087
H 17.11245 -2.47182 -6.39256
H 15.92448 -2.60278 -7.67996
C 15.47321 -4.67049 -5.87688
H 14.12113 -2.98664 -5.95919
H 15.32385 -2.87533 -4.68513
H 14.82475 -5.26667 -5.22599
H 16.51304 -4.89451 -5.61135
H 15.31464 -5.00965 -6.9075
C 13.04226 2.78779 -1.48734
H 13.01456 4.9374 -1.61084
H 13.61196 4.32015 -0.07668
C 12.92321 2.45616 -2.98198
H 13.6251 2.00561 -0.9837
H 12.03679 2.75436 -1.05168
C 12.15698 1.15105 -3.23874
H 13.92123 2.38382 -3.43727
H 12.41031 3.28257 -3.49597
C 12.02277 0.79863 -4.72485
H 12.66017 0.32428 -2.71647
H 11.15819 1.23421 -2.79112
C 11.24902 -0.50083 -4.96772
H 13.02311 0.71439 -5.17168
H 11.52311 1.62541 -5.24902
H 11.16459 -0.72448 -6.03656
H 10.23393 -0.43817 -4.55967
H 11.74524 -1.35134 -4.48715
C 14.89959 6.92548 -2.17663
H 16.6734 5.87565 -1.56119
H 15.47997 6.05098 -0.27934
C 15.48918 8.32185 -1.93872
H 13.82728 6.94776 -1.94755
H 14.98057 6.67478 -3.2439
C 14.79806 9.42138 -2.75454
H 15.42182 8.56694 -0.86918
H 16.56158 8.30955 -2.17968
C 15.38875 10.81787 -2.52478
H 13.72665 9.43569 -2.50901
H 14.85977 9.17263 -3.82363
C 14.6969 11.9181 -3.33854
H 16.46003 10.80357 -2.77142
H 15.32846 11.06553 -1.45527
C 15.28687 13.31503 -3.10937
H 14.75678 11.67117 -4.40825
H 13.62544 11.93317 -3.09218
C 14.59008 14.4078 -3.92548
H 15.22674 13.56179 -2.04056
H 16.35723 13.30012 -3.35619
H 13.52496 14.47108 -3.67514
H 14.66376 14.20736 -5.00044
H 15.03365 15.39148 -3.74007
C 14.62016 4.18355 -6.78175
H 16.78667 4.25448 -6.89839
H 16.14412 4.30148 -5.26468
C 14.36796 5.6967 -6.81413
H 13.8552 3.7005 -6.15794
H 14.49012 3.78021 -7.79359
C 12.98137 6.07588 -7.34804
H 15.13975 6.18022 -7.42974
H 14.48952 6.10669 -5.80089
C 12.72928 7.58836 -7.37727
H 12.85899 5.66802 -8.36154
H 12.2107 5.59092 -6.73226
C 11.34117 7.96979 -7.90548
H 13.49847 8.07224 -7.99618
H 12.85616 7.99675 -6.36423
C 11.08932 9.48227 -7.93595
H 10.57148 7.48735 -7.2861
H 11.21282 7.56127 -8.91822
C 9.7005 9.85448 -8.46358
H 11.21783 9.89033 -6.92411
H 11.85771 9.96416 -8.55586
H 8.91046 9.41614 -7.84323
H 9.55475 9.49053 -9.48706
H 9.552 10.93924 -8.47273
C 21.98755 -2.86524 -1.36578
S 23.05333 -1.46646 -1.52716
C 24.46176 -2.40211 -1.12137
C 22.74172 -3.96961 -1.02188
C 24.14046 -3.70742 -0.887
H 25.44033 -1.94759 -1.08654
O 22.21083 -5.21849 -0.83809
O 25.03664 -4.68196 -0.53444
C 23.09981 -6.09853 -0.13784
C 24.50711 -6.001 -0.70809
H 25.18658 -6.67597 -0.18209
H 24.49644 -6.26265 -1.77492
H 22.69444 -7.10503 -0.26341
H 23.10797 -5.84318 0.93011
Stoichiometry C282H446O48S12
Framework group C1[X(C282H446O48S12)]
Deg. of freedom 2358
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 -12.156635 -3.901460 -2.359812
2 6 0 -10.763039 -3.947256 -2.084708
3 6 0 -12.676922 -5.082011 -2.858739
4 6 0 -10.177067 -5.169961 -2.367603
5 16 0 -11.395573 -6.283166 -2.995769
6 8 0 -12.953036 -2.810125 -2.130825
7 8 0 -10.044787 -2.881002 -1.595616
8 6 0 -12.344562 -1.533228 -2.365348
9 6 0 -10.692415 -2.136535 -0.551559
10 6 0 -11.617742 -1.021266 -1.105765
11 1 0 -9.890672 -1.694319 0.043398
12 1 0 -11.255664 -2.826136 0.087035
13 1 0 -13.160337 -0.857708 -2.627252
14 1 0 -11.655000 -1.600516 -3.213246
15 6 0 -12.642117 -0.690300 -0.010501
16 6 0 -10.790460 0.206074 -1.513349
17 8 0 -13.544744 0.317236 -0.516011
18 1 0 -12.154856 -0.318650 0.893940
19 1 0 -13.219720 -1.582149 0.244926
20 8 0 -10.225246 0.785301 -0.319980
21 1 0 -11.410266 0.957732 -2.011441
22 1 0 -9.985051 -0.081989 -2.194714
23 6 0 -14.637286 0.569219 0.245588
24 6 0 -9.247731 1.713962 -0.499893
25 8 0 -14.793557 0.053731 1.335606
26 8 0 -8.871723 2.056760 -1.601265
27 6 0 -15.656421 1.468520 -0.452987
28 6 0 -8.685846 2.176578 0.834889
29 6 0 -16.697968 1.987944 0.559540
30 6 0 -15.025317 2.533360 -1.382214
31 1 0 -16.185676 0.768083 -1.120039
32 6 0 -7.577463 1.162106 1.248692
33 6 0 -8.145291 3.617485 0.773485
34 1 0 -9.505421 2.111670 1.560084
35 6 0 -7.175337 1.208694 2.732644
36 1 0 -6.698858 1.356388 0.622851
37 1 0 -7.917130 0.144341 1.016778
38 6 0 -16.029168 3.215190 -2.340782
39 1 0 -14.258202 2.032315 -1.977495
40 1 0 -14.496052 3.288615 -0.787069
41 6 0 -16.643894 4.533687 -1.847961
42 1 0 -16.837639 2.513416 -2.582089
43 1 0 -15.515160 3.421138 -3.288757
44 6 0 -17.660949 5.116097 -2.837002
45 1 0 -15.840063 5.263627 -1.671634
46 1 0 -17.138118 4.387212 -0.880363
47 6 0 -18.268404 6.448301 -2.380961
48 1 0 -18.462590 4.380929 -2.988341
49 1 0 -17.180179 5.255115 -3.816518
50 6 0 -19.288221 7.018042 -3.371773
51 1 0 -18.748223 6.309981 -1.402061
52 1 0 -17.464929 7.180881 -2.222801
53 1 0 -20.121634 6.322761 -3.525463
54 1 0 -18.830104 7.200828 -4.350523
55 1 0 -19.706489 7.966649 -3.018913
56 6 0 -8.258453 0.735504 3.711447
57 1 0 -6.286670 0.575685 2.858352
58 1 0 -6.855117 2.222437 3.005947
59 6 0 -7.794344 0.738742 5.173388
60 1 0 -8.578677 -0.279172 3.433812
61 1 0 -9.151038 1.369397 3.622920
62 6 0 -8.871603 0.276465 6.162047
63 1 0 -7.463470 1.750990 5.447074
64 1 0 -6.908995 0.094509 5.274875
65 6 0 -8.398923 0.282816 7.618732
66 1 0 -9.755365 0.921095 6.061247
67 1 0 -9.202821 -0.735006 5.889191
68 1 0 -8.094296 1.287967 7.932088
69 1 0 -7.538126 -0.381243 7.758847
70 1 0 -9.189140 -0.051507 8.298787
71 6 0 -16.175914 3.000498 1.588498
72 1 0 -17.109648 1.124990 1.094824
73 1 0 -17.528539 2.422621 -0.006344
74 6 0 -17.271010 3.450513 2.566350
75 1 0 -15.761911 3.875212 1.073898
76 1 0 -15.351647 2.548826 2.154796
77 6 0 -16.794917 4.401754 3.676083
78 1 0 -17.711174 2.558769 3.033253
79 1 0 -18.085946 3.929805 2.004110
80 6 0 -16.329735 5.782226 3.191423
81 1 0 -15.979632 3.921956 4.236867
82 1 0 -17.613993 4.540483 4.395258
83 6 0 -15.945350 6.720860 4.343581
84 1 0 -17.132926 6.246648 2.600347
85 1 0 -15.478542 5.666213 2.510145
86 6 0 -15.531697 8.137099 3.911529
87 1 0 -15.127543 6.267466 4.922559
88 1 0 -16.796752 6.797157 5.033791
89 6 0 -14.234187 8.201199 3.097486
90 1 0 -16.348505 8.590583 3.333251
91 1 0 -15.417266 8.757587 4.809611
92 1 0 -14.321058 7.667015 2.145671
93 1 0 -13.399044 7.756257 3.651158
94 1 0 -13.964108 9.236861 2.866801
95 6 0 -9.194203 4.739075 0.858953
96 1 0 -7.543153 3.723088 -0.135262
97 1 0 -7.452089 3.748947 1.611339
98 6 0 -10.150603 4.871992 -0.334621
99 1 0 -8.653911 5.688839 0.972338
100 1 0 -9.780041 4.618797 1.782254
101 6 0 -11.024631 6.130581 -0.257056
102 1 0 -10.800000 3.988592 -0.403698
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510 1 0 3.424868 8.969037 7.064210
511 1 0 3.922845 8.781325 8.750807
512 6 0 14.290254 -4.367463 -1.402736
513 16 0 15.315892 -2.929863 -1.376543
514 6 0 16.765042 -3.854458 -1.777621
515 6 0 15.054156 -5.466524 -1.747801
516 6 0 16.432018 -5.183790 -1.944859
517 8 0 14.537861 -6.727146 -1.890410
518 8 0 17.343265 -6.163736 -2.235263
519 6 0 15.543888 -7.746712 -1.841130
520 6 0 16.729540 -7.366418 -2.715057
521 1 0 15.069048 -8.662227 -2.200962
522 1 0 15.871906 -7.893740 -0.803594
523 1 0 17.502587 -8.137595 -2.683514
524 1 0 16.402114 -7.224776 -3.753191
525 6 0 -14.040220 -5.349007 -3.226883
526 16 0 -15.349010 -4.226854 -2.845951
527 6 0 -14.554429 -6.450029 -3.885465
528 6 0 -15.958354 -6.399728 -4.093283
529 6 0 -16.564412 -5.267664 -3.586525
530 8 0 -16.636380 -7.386030 -4.759361
531 8 0 -13.792183 -7.513791 -4.292589
532 6 0 -15.887675 -8.604425 -4.856527
533 6 0 -14.453003 -8.319145 -5.276113
534 1 0 -13.877044 -9.244163 -5.352306
535 1 0 -14.440075 -7.805014 -6.246274
536 1 0 -16.398541 -9.218886 -5.601286
537 1 0 -15.900065 -9.124298 -3.889513
538 6 0 -17.957573 -4.902798 -3.622885
539 16 0 -19.143095 -5.747535 -4.616593
540 6 0 -20.430912 -4.708396 -4.085674
541 6 0 -19.979579 -3.756831 -3.216180
542 6 0 -18.578229 -3.866064 -2.951995
543 1 0 -21.439884 -4.846828 -4.444571
544 8 0 -20.769030 -2.763727 -2.690061
545 8 0 -17.889179 -2.988476 -2.155701
546 6 0 -20.821379 -2.710493 -1.259093
547 6 0 -18.319818 -2.912758 -0.787029
548 6 0 -19.588073 -2.054934 -0.594055
549 1 0 -17.481004 -2.455599 -0.258815
550 1 0 -18.475336 -3.919708 -0.382591
551 1 0 -20.961668 -3.723530 -0.859098
552 1 0 -21.711974 -2.119877 -1.034281
553 6 0 -19.920911 -1.970778 0.913274
554 6 0 -19.318358 -0.661744 -1.175529
555 8 0 -18.792172 -1.535895 1.698128
556 1 0 -20.253789 -2.940932 1.288482
557 1 0 -20.702810 -1.224556 1.070583
558 8 0 -20.520488 0.130878 -1.042177
559 1 0 -19.046014 -0.725513 -2.229415
560 1 0 -18.505367 -0.172593 -0.632886
561 6 0 -18.191969 -2.472662 2.496573
562 6 0 -20.456323 1.395926 -1.519090
563 8 0 -18.537708 -3.634392 2.516365
564 8 0 -19.441734 1.878572 -1.982421
565 6 0 -17.087251 -1.847682 3.334639
566 6 0 -21.794742 2.109759 -1.430369
567 6 0 -16.146650 -2.935717 3.907180
568 6 0 -17.752169 -0.954791 4.417987
569 1 0 -16.522375 -1.186875 2.664796
570 6 0 -22.397859 2.198314 -2.855373
571 6 0 -21.592126 3.496309 -0.778464
572 1 0 -22.452155 1.509151 -0.792944
573 6 0 -22.697883 0.850854 -3.535022
574 1 0 -21.696625 2.770021 -3.475354
575 1 0 -23.323059 2.783796 -2.804610
576 6 0 -23.836054 0.045705 -2.892968
577 1 0 -21.791918 0.231799 -3.566000
578 1 0 -22.957552 1.051077 -4.582852
579 6 0 -24.120047 -1.276254 -3.617608
580 1 0 -24.748736 0.659377 -2.875826
581 1 0 -23.595789 -0.170586 -1.843279
582 6 0 -25.277375 -2.074145 -3.004140
583 1 0 -23.209624 -1.890741 -3.611691
584 1 0 -24.344716 -1.069931 -4.674119
585 6 0 -25.549902 -3.396477 -3.727275
586 1 0 -26.187737 -1.459062 -3.011298
587 1 0 -25.058176 -2.275517 -1.946284
588 1 0 -26.380549 -3.942528 -3.268174
589 1 0 -24.669480 -4.048881 -3.702969
590 1 0 -25.804670 -3.227090 -4.779666
591 6 0 -16.763574 -0.142636 5.263022
592 1 0 -18.357445 -1.593500 5.076461
593 1 0 -18.447347 -0.266181 3.923431
594 6 0 -17.463724 0.780914 6.268621
595 1 0 -16.125655 0.455096 4.597991
596 1 0 -16.092626 -0.819034 5.807412
597 6 0 -16.490846 1.594534 7.130451
598 1 0 -18.113343 0.181378 6.922427
599 1 0 -18.130222 1.467928 5.727798
600 6 0 -17.187171 2.524550 8.131476
601 1 0 -15.838768 2.191100 6.476488
602 1 0 -15.826360 0.908513 7.675229
603 6 0 -16.208418 3.333251 8.988040
604 1 0 -17.849167 3.210847 7.586004
605 1 0 -17.840081 1.929391 8.784462
606 1 0 -15.566170 3.965861 8.364817
607 1 0 -15.554997 2.674799 9.571733
608 1 0 -16.735449 3.986187 9.691389
609 6 0 -22.892290 4.232782 -0.431547
610 1 0 -20.975052 4.111625 -1.444090
611 1 0 -21.007610 3.368077 0.142422
612 6 0 -22.646062 5.564270 0.290204
613 1 0 -23.519332 3.588226 0.201098
614 1 0 -23.474270 4.425360 -1.341598
615 6 0 -23.935538 6.317515 0.640250
616 1 0 -22.010893 6.204228 -0.338518
617 1 0 -22.072246 5.378855 1.209350
618 6 0 -23.681786 7.648199 1.362111
619 1 0 -24.568679 5.678842 1.273259
620 1 0 -24.506764 6.493443 -0.280620
621 6 0 -24.950938 8.399761 1.795333
622 1 0 -23.077429 8.301091 0.716019
623 1 0 -23.067464 7.453186 2.251646
624 6 0 -25.820551 8.918927 0.641865
625 1 0 -24.657617 9.252298 2.423074
626 1 0 -25.557327 7.746528 2.439533
627 6 0 -27.033147 9.721587 1.123458
628 1 0 -26.166496 8.079028 0.026615
629 1 0 -25.204852 9.545808 -0.018016
630 1 0 -27.683923 9.111918 1.760724
631 1 0 -27.635371 10.082383 0.283279
632 1 0 -26.723379 10.594235 1.709785
633 6 0 -14.654155 -2.585465 3.817297
634 1 0 -16.323074 -3.872844 3.369827
635 1 0 -16.418520 -3.142574 4.950898
636 6 0 -13.748749 -3.711476 4.331190
637 1 0 -14.442914 -1.664190 4.374821
638 1 0 -14.403495 -2.358803 2.772878
639 6 0 -12.252111 -3.415815 4.172166
640 1 0 -13.990232 -4.641575 3.797007
641 1 0 -13.971119 -3.906817 5.390272
642 6 0 -11.351730 -4.549509 4.681946
643 1 0 -12.003122 -2.487526 4.706727
644 1 0 -12.042436 -3.219803 3.112121
645 6 0 -9.842528 -4.283631 4.557639
646 1 0 -11.598956 -5.476390 4.144565
647 1 0 -11.591700 -4.740361 5.736808
648 6 0 -9.317318 -4.209025 3.117206
649 1 0 -9.299611 -5.079411 5.085858
650 1 0 -9.593021 -3.349995 5.083511
651 6 0 -7.799408 -4.019258 3.037992
652 1 0 -9.598326 -5.127631 2.584200
653 1 0 -9.810163 -3.386780 2.582735
654 1 0 -7.455008 -3.981894 1.999604
655 1 0 -7.271449 -4.841732 3.533990
656 1 0 -7.490163 -3.088420 3.528281
657 6 0 18.074587 -3.254040 -1.800772
658 16 0 19.520076 -4.201342 -1.461348
659 6 0 20.561607 -2.787417 -1.555856
660 6 0 18.413301 -1.929109 -2.014367
661 6 0 19.806653 -1.672229 -1.867953
662 8 0 17.495320 -1.006398 -2.441985
663 8 0 20.399160 -0.457046 -2.103449
664 6 0 17.391630 0.228767 -1.724344
665 6 0 19.875725 0.668292 -1.395322
666 6 0 18.549341 1.214917 -1.979203
667 1 0 20.659140 1.428690 -1.472191
668 1 0 19.743739 0.415065 -0.334791
669 1 0 17.308665 0.030091 -0.647412
670 1 0 16.455707 0.666881 -2.070773
671 6 0 18.273874 2.516614 -1.195446
672 6 0 18.781999 1.476262 -3.476269
673 8 0 17.166779 3.262182 -1.729613
674 1 0 19.142027 3.179012 -1.276397
675 1 0 18.083636 2.303294 -0.140033
676 8 0 17.530653 1.713419 -4.148091
677 1 0 19.263278 0.611689 -3.936355
678 1 0 19.441440 2.338046 -3.620092
679 6 0 16.061719 3.433113 -0.955570
680 6 0 17.639721 2.139205 -5.431375
681 8 0 15.919120 2.917261 0.134820
682 8 0 18.705678 2.367375 -5.964940
683 6 0 15.093258 4.394097 -1.627042
684 6 0 16.284155 2.310531 -6.095337
685 6 0 15.598379 5.837399 -1.346618
686 6 0 13.647326 4.163418 -1.158627
687 1 0 15.176137 4.221467 -2.706096
688 6 0 16.266658 1.567579 -7.449036
689 6 0 16.014374 3.828959 -6.244225
690 1 0 15.527299 1.885394 -5.428195
691 6 0 16.643659 0.076919 -7.397595
692 1 0 16.957997 2.082779 -8.126484
693 1 0 15.263668 1.666528 -7.880055
694 6 0 15.751968 -0.794557 -6.501882
695 1 0 17.689733 -0.022817 -7.080001
696 1 0 16.606353 -0.312453 -8.423978
697 6 0 16.054748 -2.293046 -6.630536
698 1 0 15.874035 -0.499459 -5.451701
699 1 0 14.695960 -0.617115 -6.753906
700 6 0 15.179669 -3.172785 -5.729802
701 1 0 17.112909 -2.470379 -6.391097
702 1 0 15.925061 -2.600878 -7.678648
703 6 0 15.473431 -4.669063 -5.876206
704 1 0 14.121504 -2.985076 -5.958175
705 1 0 15.324098 -2.874222 -4.683957
706 1 0 14.824851 -5.265363 -5.225552
707 1 0 16.513220 -4.893237 -5.610627
708 1 0 15.314939 -5.007915 -6.906940
709 6 0 13.042664 2.788187 -1.484807
710 1 0 13.015153 4.937834 -1.607696
711 1 0 13.612342 4.320099 -0.073649
712 6 0 12.923738 2.456988 -2.979546
713 1 0 13.625380 2.005813 -0.981327
714 1 0 12.037145 2.754716 -1.049257
715 6 0 12.157418 1.152018 -3.236752
716 1 0 13.921801 2.384695 -3.434756
717 1 0 12.410955 3.283589 -3.493358
718 6 0 12.023332 0.800030 -4.722981
719 1 0 12.660486 0.325052 -2.714664
720 1 0 11.158591 1.235133 -2.789217
721 6 0 11.249499 -0.499302 -4.966296
722 1 0 13.023715 0.715826 -5.169732
723 1 0 11.523796 1.626998 -5.246971
724 1 0 11.165159 -0.722637 -6.035212
725 1 0 10.234371 -0.436674 -4.558329
726 1 0 11.745601 -1.349992 -4.485919
727 6 0 14.900412 6.925910 -2.172729
728 1 0 16.674073 5.875764 -1.557411
729 1 0 15.480522 6.050822 -0.275632
730 6 0 15.490097 8.322166 -1.934367
731 1 0 13.828078 6.948215 -1.943755
732 1 0 14.981479 6.675510 -3.240068
733 6 0 14.799152 9.421990 -2.749949
734 1 0 15.422647 8.566959 -0.864769
735 1 0 16.562521 8.309841 -2.175223
736 6 0 15.389936 10.818359 -2.519728
737 1 0 13.727716 9.436318 -2.504517
738 1 0 14.860948 9.173536 -3.819101
739 6 0 14.698259 11.918876 -3.333247
740 1 0 16.461236 10.804038 -2.766260
741 1 0 15.329557 11.065718 -1.450160
742 6 0 15.288322 13.315695 -3.103628
743 1 0 14.758230 11.672245 -4.403022
744 1 0 13.626775 11.933964 -3.086993
745 6 0 14.591713 14.408755 -3.919500
746 1 0 15.228101 13.562153 -2.034751
747 1 0 16.358709 13.300765 -3.350339
748 1 0 13.526563 14.472051 -3.669251
749 1 0 14.665486 14.208616 -4.994506
750 1 0 15.035345 15.392345 -3.733761
751 6 0 14.621216 4.185313 -6.778659
752 1 0 16.787752 4.256092 -6.895055
753 1 0 16.145035 4.302684 -5.261392
754 6 0 14.369148 5.698491 -6.810634
755 1 0 13.856157 3.702149 -6.155059
756 1 0 14.491253 3.782270 -7.790621
757 6 0 12.982650 6.077936 -7.344580
758 1 0 15.141040 6.182116 -7.426025
759 1 0 14.490637 6.108183 -5.797264
760 6 0 12.730683 7.590448 -7.373404
761 1 0 12.860339 5.670373 -8.358201
762 1 0 12.211876 5.592870 -6.729017
763 6 0 11.342663 7.972138 -7.901654
764 1 0 13.499986 8.074434 -7.992102
765 1 0 12.857502 7.998535 -6.360242
766 6 0 11.090941 9.484654 -7.931716
767 1 0 10.572866 7.489590 -7.282490
768 1 0 11.214378 7.563924 -8.914517
769 6 0 9.702209 9.857125 -8.459381
770 1 0 11.219384 9.892416 -6.919753
771 1 0 11.859435 9.966653 -8.551415
772 1 0 8.912069 9.418680 -7.839240
773 1 0 9.556530 9.493477 -9.482985
774 1 0 9.553797 10.941909 -8.468241
775 6 0 21.987459 -2.865630 -1.363924
776 16 0 23.053377 -1.466900 -1.524806
777 6 0 24.461690 -2.402779 -1.119127
778 6 0 22.741508 -3.970165 -1.020256
779 6 0 24.140248 -3.708127 -0.885168
780 1 0 25.440293 -1.948356 -1.084069
781 8 0 22.210490 -5.219047 -0.836881
782 8 0 25.036312 -4.682846 -0.532786
783 6 0 23.099327 -6.099362 -0.136788
784 6 0 24.506690 -6.001788 -0.706866
785 1 0 25.186052 -6.676967 -0.180984
786 1 0 24.496108 -6.263139 -1.773771
787 1 0 22.693886 -7.105790 -0.262683
788 1 0 23.107401 -5.844317 0.931237
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0025484 0.0005434
0.0005272
Standard basis: 6-31G (6D, 7F)
There are 4018 symmetry adapted cartesian basis functions of A symmetry.
There are 4018 symmetry adapted basis functions of A symmetry.
4018 basis functions, 9596 primitive gaussians, 4018 cartesian basis
functions
1357 alpha electrons 1357 beta electrons
nuclear repulsion energy 154071.6867359634 Hartrees.
Warning! S atom 539 may be hypervalent but has no d functions.
NAtoms= 788 NActive= 788 NUniq= 788 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T
Big=T
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 788.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: York/Karplus (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta=
3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD=
2).
Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627
------------------------------------------------------------------------------
One-electron integrals computed using PRISM.
NBasis= 4018 RedAO= T EigKep= 6.13D-04 NBF= 4018
NBsUse= 4018 1.00D-06 EigRej= -1.00D+00 NBFU= 4018
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for
initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F
ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004
NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0
NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Inv3: Mode=1 IEnd= 7110979788.
Iteration 1 A*A^-1 deviation from unit magnitude is 2.23D-14 for 5666.
Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-14 for 35623
5666.
Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1388.
Iteration 1 A^-1*A deviation from orthogonality is 4.95D-14 for 36177
36148.
Error on total polarization charges = 0.02270
SCF Done: E(RB3LYP) = -19399.2733151 A.U. after 15 cycles
NFock= 15 Conv=0.57D-09 -V/T= 2.0043
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F
ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
GSVD: LWork= -155220 too small for GESVD, short by 766350 words or
766350 for optimal perf.
Range of M.O.s used for correlation: 391 4018
NBasis= 4018 NAE= 1357 NBE= 1357 NFC= 390 NFV= 0
NROrb= 3628 NOA= 967 NOB= 967 NVA= 2661 NVB= 2661
**** Warning!!: The smallest alpha delta epsilon is 0.83109843D-01
NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf=
2.0906)
Inv3: Mode=1 IEnd= 7110979788.
Iteration 1 A*A^-1 deviation from unit magnitude is 1.12D-14 for 45509.
Iteration 1 A*A^-1 deviation from orthogonality is 1.05D-14 for 45509
37374.
Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3588.
Iteration 1 A^-1*A deviation from orthogonality is 1.37D-14 for 39270
39240.
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
60 initial guesses have been made.
Convergence on wavefunction: 0.001000000000000
Iteration 1 Dimension 60 NMult 0 NNew 60
CISAX will form 15 AO SS matrices at one time.
real 32277.77
user 1410207.10
sys 1717.94
Machine:
bell-a417
bell-a417
bell-a417
bell-a417
bell-a417
bell-a417
Lawal Ogunfowora/logunfow:purdue.edu/West Lafayette, United States.