Running Job 1 of 1 sp.inp qchem sp.inp_526584.0 /scratch/qchem/qchem526584/ 0 /mnt/software/qchem/exe/qcprog.exe_s sp.inp_526584.0 /scratch/qchem/qchem526584/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.4, Q-Chem, Inc., Pleasanton, CA (2021) E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, D. Barton, K. Begam, A. Behn, Y. A. Bernard, E. J. Berquist, H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, Jia Deng, M. de Wergifosse, M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, Qingguo Feng, T. Friedhoff, J. Gayvert, Qinghui Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, Kerwin Hui, B. C. Huynh, M. Ivanov, Hyunjun Ji, Hanjie Jiang, B. Kaduk, S. Kaehler, K. Khistyaev, Jaehoon Kim, P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, Rain Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Yu-Chuan Su, E. J. Sundstrom, Zhen Tao, J. Thirman, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, Kun Yao, S. Yeganeh, S. R. Yost, A. Zech, Igor Ying Zhang, Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, S. Coriani, C. J. Cramer, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, Jing Kong, D. S. Lambrecht, WanZhen Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Yihan Shao, L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov Additional authors since Version 5.4.0: Chandrima Chakravarty, L. Cunha, R. Kang, Yongbin Kim, S. Kotaru, Shaozhi Li, Xiangyuan Li, F. Matz, A. Molle, V. Parravicini, Haisheng Ren, Hengyuan Shen, Yingli Su, Hung-Yi Tsai, C. Utku, Fang Wang, Jeff Yang, F. Zeller Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao Please cite Q-Chem as follows: "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package" J. Chem. Phys. 155, 084801 (2021) https://doi.org/10.1063/5.0055522 (open access) Q-Chem 5.4.2 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). http://arma.sourceforge.net/ Q-Chem begins on Thu Jun 23 02:24:08 2022 Host: 0 Scratch files written to /scratch/qchem/qchem526584// Dec1321 |scratch|qcdevops|jenkins|workspace|build_RNUM 6546 Processing $rem in /mnt/software/qchem/config/preferences: Processing $rem in /home/julien/.qchemrc: Symmetry turned off for PCM/SM12/SMD calculation Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule 0 1 H 1.0883556276 -5.5281804606 -0.0990137264 H -3.2432824463 -3.0758971404 0.2013375983 H -1.0598343483 -6.8129968628 -0.0165473028 H -3.1492516636 -5.5597657969 0.0337836568 H 4.1399812773 -1.4386498993 0.2552403942 H 6.2204481772 -0.1466800438 0.3650474067 H 6.2126604317 2.3025179785 0.3869758621 H 4.0568911420 3.5776046038 0.2634061716 H -0.8381903318 3.8377800789 1.2909853671 H -5.2096262532 1.5076366287 0.6565211880 H -5.1361772980 4.0391044899 0.9730949164 H -2.8559498495 5.1556728820 1.4811719009 H 2.9467098641 -4.1514284611 1.4284216314 H 2.4643285451 -1.9728264388 -2.2641453986 H 2.2297350246 4.5178119332 1.5652123290 H -0.1390309422 2.7539960913 -1.6428763434 H -4.8257834023 -0.7714818193 1.7050832343 H -3.0886384113 -1.2785892928 -2.2144873945 C 0.7090106720 -1.3664798133 0.0024087536 C -0.7293934274 -1.4329805330 0.0242561480 C 1.4175294166 -0.1362978804 0.1888219137 C 0.6212806288 1.0435146894 0.2379704888 C -1.4463827657 -0.2105139081 0.1041630611 C -0.7712729089 1.0459719567 0.2877392026 N 1.2513310407 -2.7274684606 -0.1131256166 C 0.1339433534 -3.6066522661 -0.0647399626 C -1.0891476736 -2.8635768479 0.0155333905 C 2.8080744399 0.2832992297 0.4083542376 N 1.4845411975 2.1705525971 0.3129509920 C 2.8500585709 1.7545671153 0.4419776529 C -1.7900196646 2.0311819757 0.6541731117 N -2.8279067071 -0.0243804256 0.1594561557 C -3.0338442874 1.3593898741 0.5398354048 C 0.1381562030 -4.9797757081 -0.0482424761 C -2.2999494002 -3.6074148809 0.0601114622 C -1.0244091217 -5.7342064247 0.0619216188 C -2.2802276008 -4.9824168987 0.0790445948 C 4.0594130412 -0.3446881993 0.3568520033 C 5.2720225007 0.3694376964 0.4730747519 C 5.2652241396 1.7748638235 0.4810701222 C 4.0309871598 2.4848234071 0.4686492541 C -1.7797561099 3.3864317695 1.0112793288 C -4.2538400979 2.0541552327 0.6780298441 C -4.1852702329 3.4700121776 0.9680284795 C -2.9699729329 4.1039828822 1.2113146441 C -3.8853033339 -0.8815237039 -0.1890784482 C 2.5811796118 -3.0835866588 -0.4187134045 C 1.1880007608 3.4863891666 -0.0617312624 C 3.3950081320 -3.8151339374 0.4970642293 C 4.7661576191 -3.8043822420 0.2986566396 C 5.3430709375 -3.2655307577 -0.9134732983 C 4.5203473749 -2.5639960750 -1.8056454817 C 3.1337357968 -2.4829276870 -1.5749496435 C 1.6545420854 4.6093780978 0.6261505022 C 1.2370819151 5.8786294842 0.2540369736 C 0.3589879958 6.0416100534 -0.8114815769 C -0.1112274264 4.9354142298 -1.5166308691 C 0.2522922153 3.6745558032 -1.1338960756 C -4.9498461379 -1.1213747097 0.7029557954 C -5.9360730985 -2.0386805815 0.3230419836 C -6.0099559363 -2.6222470441 -0.9424050801 C -4.9406052590 -2.3636821961 -1.8238153733 C -3.8815261363 -1.5007423468 -1.4524793086 H 4.9286926082 -2.0627914301 -2.6780794350 C 6.7940200866 -3.4986793545 -0.9557430764 C 7.2612304322 -4.1285185321 0.2331478828 C 7.7339078337 -3.1680628034 -1.9525243768 C 9.0608688795 -3.5163426783 -1.8281692778 C 9.4835859075 -4.1793128847 -0.6589774364 C 8.5826693606 -4.4665874682 0.4081400774 S 5.9845699090 -4.5441092963 1.3531812881 O 5.8089376531 -5.9717107657 1.4241405829 H 7.4341329517 -2.5609182552 -2.7986165017 H 9.7267194190 -3.4829675678 -2.7808403965 H 10.5297219828 -4.5101278572 -0.5482878683 H 8.9198998139 -4.9224344896 1.3887588484 O 6.1577172066 -3.7142066238 2.5300382164 H -4.8880659257 -2.9387616169 -2.7210443076 C -7.1796446764 -3.4997274504 -1.1273437583 C -7.9462470586 -3.6254559802 0.0332785996 C -7.5626541307 -4.0866546084 -2.3443879900 C -8.6815762890 -4.9259585836 -2.3372783431 C -9.4623157231 -5.0486392396 -1.1576725428 C -9.0892114710 -4.4128205274 0.0288594342 H -6.9787731563 -3.8931458489 -3.2715154812 H -9.0489963091 -5.2934467747 -3.3246932345 H -10.3812108520 -5.6522896597 -1.1773553351 H -9.6142408858 -4.5466478000 0.9476686219 S -7.2848583018 -2.6860270708 1.3903071205 O -8.1397562289 -1.5267109955 1.7291709638 O -6.8075114922 -3.6062019287 2.4048538464 H -0.6629111464 5.0607432777 -2.4457293045 C 0.0711561531 7.4363960619 -1.1315433116 C 0.8634017554 8.3355416621 -0.3917472959 C -0.8917230703 7.9364872510 -2.0313972894 C -1.0517206033 9.2816054068 -2.2189332694 C -0.2581323928 10.1864514456 -1.4152006572 C 0.6885317946 9.7235648958 -0.4739233934 S 1.8506130282 7.4564652814 0.7978115333 H -1.5596393773 7.1953976670 -2.5297771049 H -1.8246391929 9.6565734353 -2.7864080254 H -0.5438053000 11.2767076707 -1.4817731094 H 1.3143319938 10.4198861109 0.1142828656 O 3.2949266101 7.4547695215 0.4881484191 O 1.4013184116 7.9123216902 2.1203922359 $end $rem jobtype sp exchange LRC-wPBEh LRC_DFT True basis 6-31g(d) omega 131 cis_n_roots 80 cis_convergence 8 max_scf_cycles 600 max_cis_cycles 50 scf_algorithm diis mem_static 4000 mem_total 30000 symmetry false sym_ignore true unrestricted false cis_singlets true cis_triplets false SET_ITER 300 solvent_method PCM $end $pcm theory COSMO Solver Inversion Radii Bondi $end $solvent dielectric 8.93 $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 1.0883556276 -5.5281804606 -0.0990137264 2 H -3.2432824463 -3.0758971404 0.2013375983 3 H -1.0598343483 -6.8129968628 -0.0165473028 4 H -3.1492516636 -5.5597657969 0.0337836568 5 H 4.1399812773 -1.4386498993 0.2552403942 6 H 6.2204481772 -0.1466800438 0.3650474067 7 H 6.2126604317 2.3025179785 0.3869758621 8 H 4.0568911420 3.5776046038 0.2634061716 9 H -0.8381903318 3.8377800789 1.2909853671 10 H -5.2096262532 1.5076366287 0.6565211880 11 H -5.1361772980 4.0391044899 0.9730949164 12 H -2.8559498495 5.1556728820 1.4811719009 13 H 2.9467098641 -4.1514284611 1.4284216314 14 H 2.4643285451 -1.9728264388 -2.2641453986 15 H 2.2297350246 4.5178119332 1.5652123290 16 H -0.1390309422 2.7539960913 -1.6428763434 17 H -4.8257834023 -0.7714818193 1.7050832343 18 H -3.0886384113 -1.2785892928 -2.2144873945 19 C 0.7090106720 -1.3664798133 0.0024087536 20 C -0.7293934274 -1.4329805330 0.0242561480 21 C 1.4175294166 -0.1362978804 0.1888219137 22 C 0.6212806288 1.0435146894 0.2379704888 23 C -1.4463827657 -0.2105139081 0.1041630611 24 C -0.7712729089 1.0459719567 0.2877392026 25 N 1.2513310407 -2.7274684606 -0.1131256166 26 C 0.1339433534 -3.6066522661 -0.0647399626 27 C -1.0891476736 -2.8635768479 0.0155333905 28 C 2.8080744399 0.2832992297 0.4083542376 29 N 1.4845411975 2.1705525971 0.3129509920 30 C 2.8500585709 1.7545671153 0.4419776529 31 C -1.7900196646 2.0311819757 0.6541731117 32 N -2.8279067071 -0.0243804256 0.1594561557 33 C -3.0338442874 1.3593898741 0.5398354048 34 C 0.1381562030 -4.9797757081 -0.0482424761 35 C -2.2999494002 -3.6074148809 0.0601114622 36 C -1.0244091217 -5.7342064247 0.0619216188 37 C -2.2802276008 -4.9824168987 0.0790445948 38 C 4.0594130412 -0.3446881993 0.3568520033 39 C 5.2720225007 0.3694376964 0.4730747519 40 C 5.2652241396 1.7748638235 0.4810701222 41 C 4.0309871598 2.4848234071 0.4686492541 42 C -1.7797561099 3.3864317695 1.0112793288 43 C -4.2538400979 2.0541552327 0.6780298441 44 C -4.1852702329 3.4700121776 0.9680284795 45 C -2.9699729329 4.1039828822 1.2113146441 46 C -3.8853033339 -0.8815237039 -0.1890784482 47 C 2.5811796118 -3.0835866588 -0.4187134045 48 C 1.1880007608 3.4863891666 -0.0617312624 49 C 3.3950081320 -3.8151339374 0.4970642293 50 C 4.7661576191 -3.8043822420 0.2986566396 51 C 5.3430709375 -3.2655307577 -0.9134732983 52 C 4.5203473749 -2.5639960750 -1.8056454817 53 C 3.1337357968 -2.4829276870 -1.5749496435 54 C 1.6545420854 4.6093780978 0.6261505022 55 C 1.2370819151 5.8786294842 0.2540369736 56 C 0.3589879958 6.0416100534 -0.8114815769 57 C -0.1112274264 4.9354142298 -1.5166308691 58 C 0.2522922153 3.6745558032 -1.1338960756 59 C -4.9498461379 -1.1213747097 0.7029557954 60 C -5.9360730985 -2.0386805815 0.3230419836 61 C -6.0099559363 -2.6222470441 -0.9424050801 62 C -4.9406052590 -2.3636821961 -1.8238153733 63 C -3.8815261363 -1.5007423468 -1.4524793086 64 H 4.9286926082 -2.0627914301 -2.6780794350 65 C 6.7940200866 -3.4986793545 -0.9557430764 66 C 7.2612304322 -4.1285185321 0.2331478828 67 C 7.7339078337 -3.1680628034 -1.9525243768 68 C 9.0608688795 -3.5163426783 -1.8281692778 69 C 9.4835859075 -4.1793128847 -0.6589774364 70 C 8.5826693606 -4.4665874682 0.4081400774 71 S 5.9845699090 -4.5441092963 1.3531812881 72 O 5.8089376531 -5.9717107657 1.4241405829 73 H 7.4341329517 -2.5609182552 -2.7986165017 74 H 9.7267194190 -3.4829675678 -2.7808403965 75 H 10.5297219828 -4.5101278572 -0.5482878683 76 H 8.9198998139 -4.9224344896 1.3887588484 77 O 6.1577172066 -3.7142066238 2.5300382164 78 H -4.8880659257 -2.9387616169 -2.7210443076 79 C -7.1796446764 -3.4997274504 -1.1273437583 80 C -7.9462470586 -3.6254559802 0.0332785996 81 C -7.5626541307 -4.0866546084 -2.3443879900 82 C -8.6815762890 -4.9259585836 -2.3372783431 83 C -9.4623157231 -5.0486392396 -1.1576725428 84 C -9.0892114710 -4.4128205274 0.0288594342 85 H -6.9787731563 -3.8931458489 -3.2715154812 86 H -9.0489963091 -5.2934467747 -3.3246932345 87 H -10.3812108520 -5.6522896597 -1.1773553351 88 H -9.6142408858 -4.5466478000 0.9476686219 89 S -7.2848583018 -2.6860270708 1.3903071205 90 O -8.1397562289 -1.5267109955 1.7291709638 91 O -6.8075114922 -3.6062019287 2.4048538464 92 H -0.6629111464 5.0607432777 -2.4457293045 93 C 0.0711561531 7.4363960619 -1.1315433116 94 C 0.8634017554 8.3355416621 -0.3917472959 95 C -0.8917230703 7.9364872510 -2.0313972894 96 C -1.0517206033 9.2816054068 -2.2189332694 97 C -0.2581323928 10.1864514456 -1.4152006572 98 C 0.6885317946 9.7235648958 -0.4739233934 99 S 1.8506130282 7.4564652814 0.7978115333 100 H -1.5596393773 7.1953976670 -2.5297771049 101 H -1.8246391929 9.6565734353 -2.7864080254 102 H -0.5438053000 11.2767076707 -1.4817731094 103 H 1.3143319938 10.4198861109 0.1142828656 104 O 3.2949266101 7.4547695215 0.4881484191 105 O 1.4013184116 7.9123216902 2.1203922359 ---------------------------------------------------------------- Nuclear Repulsion Energy = 11260.09302679 hartrees There are 255 alpha and 255 beta electrons Requested basis set is 6-31G(d) There are 357 shells and 1158 basis functions Total QAlloc Memory Limit 30000 MB Mega-Array Size 3911 MB MEM_STATIC part 4000 MB Discretize the solute cavity surface with Lebedev spheres Using 110 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Remove points where switching function is < 1.0e-08 Keep 6586 surface tesserae and discard 11012 interior tesserae Molecular Surface Area = 892.911 Angst**2 A cutoff of 1.0D-11 yielded 18054 shell pairs There are 205532 function pairs Smallest overlap matrix eigenvalue = 1.52E-04 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000387 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 510.000001 electrons ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: 0.2000 Hartree-Fock + 0.8000 wPBE + LR-HF Correlation: 1.0000 PBE Using SG-1 standard quadrature grid using 16 threads for integral computing ------------------------------------------------------- OpenMP Integral computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -4135.7795771447 2.43e-02 2 -4111.7955781578 2.46e-03 3 -4111.0990636736 3.52e-03 4 -4112.6735388796 3.65e-04 5 -4112.6915669513 1.60e-04 6 -4112.6954947054 5.13e-05 7 -4112.6959285174 1.30e-05 8 -4112.6959586314 4.50e-06 9 -4112.6959631076 1.70e-06 10 -4112.6959639782 6.52e-07 11 -4112.6959641288 3.28e-07 12 -4112.6959641606 1.30e-07 13 -4112.6959641693 4.07e-08 14 -4112.6959641685 2.22e-08 15 -4112.6959641641 6.33e-09 Convergence criterion met --------------------------------------- SCF time: CPU 5069.82s wall 417.00s ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.06172543 hartree = -38.73329100 kcal/mol G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol Total = -0.06172543 hartree = -38.73329100 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -4112.69596416 Solute Internal Energy (H0) = -4112.63423874 Total Free Energy (H0 + V/2 + non-elec) = -4112.69596416 hartree = -2580755.66885647 kcal/mol *********************************************************** SCF energy in the final basis set = -4112.6959641641 Total energy in the final basis set = -4112.6959641641 CIS/TDDFT memory preview: -------------------------- NOV = NOa*NVa + NOb*NVb = 460530 NRoots = 80, max iter = 300, max vectors = 24000 Size of each subspace vector: 3.51 Mb Davidson algorithm may add up to 2 x NOV x NRoots (= 562.2 Mb) per iteration Max memory = 168651.1 Mb (worst case scenario) Currently available memory = 30000.0 Mb In case of problems: (a) increase memory (MEM_TOTAL = 168652 can hold 24000 subspace vectors), or (b) request fewer states (CIS_N_ROOTS = 14 will fit in current MEM_TOTAL), or (c) reduce MAX_CIS_SUBSPACE (= 4269 will fit in current MEM_TOTAL). Reducing MAX_CIS_SUBSPACE may hamper convergence. Direct TDDFT/TDA calculation will be performed Exchange: 0.2000 Hartree-Fock + 0.8000 wPBE + LR-HF Correlation: 1.0000 PBE Using SG-1 standard quadrature grid Singlet excitation energies requested Adding PCM contribution to the XC response (LR-PCM) CIS energy converged when residual is below 10e- 8 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 80 0.006455 0.000148 2 0 80 0.002895 0.000092 3 0 80 0.002036 0.000053 4 0 80 0.001157 0.000049 5 0 80 0.000897 0.000051 6 0 80 0.000482 0.000042 7 0 80 0.000183 0.000014 8 8 72 0.000066 0.000005 9 22 58 0.000021 0.000002 10 32 48 0.000006 0.000001 11 44 36 0.000002 0.000000 12 63 17 0.000001 0.000000 13 79 1 0.000000 0.000000 14 80 0 0.000000 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 3.3632 Total energy for state 1: -4112.57237032 au Multiplicity: Singlet Trans. Mom.: -1.3998 X 1.0698 Y 0.2352 Z Strength : 0.2603125361 D( 253) --> V( 1) amplitude = 0.2792 D( 254) --> V( 1) amplitude = 0.2205 D( 255) --> V( 1) amplitude = 0.8624 Excited state 2: excitation energy (eV) = 3.4712 Total energy for state 2: -4112.56839977 au Multiplicity: Singlet Trans. Mom.: 0.0704 X -2.3752 Y 0.4172 Z Strength : 0.4950052430 D( 253) --> V( 2) amplitude = -0.2755 D( 254) --> V( 2) amplitude = 0.8703 Excited state 3: excitation energy (eV) = 3.5580 Total energy for state 3: -4112.56520993 au Multiplicity: Singlet Trans. Mom.: -2.2487 X -1.2910 Y -0.2114 Z Strength : 0.5899438345 D( 253) --> V( 3) amplitude = -0.2742 D( 255) --> V( 3) amplitude = 0.8097 D( 255) --> V( 7) amplitude = -0.2157 Excited state 4: excitation energy (eV) = 3.6199 Total energy for state 4: -4112.56293480 au Multiplicity: Singlet Trans. Mom.: 0.1509 X -0.2156 Y 0.2651 Z Strength : 0.0123741146 D( 254) --> V( 1) amplitude = 0.5795 D( 254) --> V( 7) amplitude = 0.2896 D( 255) --> V( 2) amplitude = -0.5215 D( 255) --> V( 3) amplitude = -0.2415 D( 255) --> V( 8) amplitude = 0.2456 Excited state 5: excitation energy (eV) = 3.7020 Total energy for state 5: -4112.55991683 au Multiplicity: Singlet Trans. Mom.: -1.4473 X 0.4723 Y -0.0347 Z Strength : 0.2103314731 D( 254) --> V( 1) amplitude = 0.6859 D( 255) --> V( 1) amplitude = -0.2620 D( 255) --> V( 2) amplitude = 0.5365 Excited state 6: excitation energy (eV) = 3.8422 Total energy for state 6: -4112.55476565 au Multiplicity: Singlet Trans. Mom.: 0.3046 X -1.0343 Y -0.1340 Z Strength : 0.1111308243 D( 254) --> V( 3) amplitude = 0.5242 D( 254) --> V( 4) amplitude = 0.2445 D( 254) --> V( 6) amplitude = 0.2254 D( 254) --> V( 7) amplitude = -0.2273 D( 255) --> V( 2) amplitude = -0.4992 D( 255) --> V( 3) amplitude = 0.2353 Excited state 7: excitation energy (eV) = 3.9236 Total energy for state 7: -4112.55177438 au Multiplicity: Singlet Trans. Mom.: 0.0394 X -0.4101 Y 0.1087 Z Strength : 0.0174529157 D( 253) --> V( 3) amplitude = 0.2479 D( 254) --> V( 3) amplitude = 0.4249 D( 254) --> V( 6) amplitude = -0.2371 D( 255) --> V( 4) amplitude = 0.4313 D( 255) --> V( 5) amplitude = 0.3473 D( 255) --> V( 7) amplitude = -0.2940 Excited state 8: excitation energy (eV) = 3.9969 Total energy for state 8: -4112.54908163 au Multiplicity: Singlet Trans. Mom.: -0.9020 X 0.7374 Y 0.0333 Z Strength : 0.1330174890 D( 253) --> V( 5) amplitude = -0.2828 D( 254) --> V( 5) amplitude = -0.2266 D( 255) --> V( 4) amplitude = 0.5643 D( 255) --> V( 5) amplitude = -0.5564 Excited state 9: excitation energy (eV) = 4.0307 Total energy for state 9: -4112.54783830 au Multiplicity: Singlet Trans. Mom.: -1.0896 X -0.5061 Y 0.0401 Z Strength : 0.1426885458 D( 253) --> V( 4) amplitude = -0.2331 D( 254) --> V( 3) amplitude = -0.3327 D( 254) --> V( 6) amplitude = 0.4213 D( 255) --> V( 4) amplitude = 0.4213 D( 255) --> V( 5) amplitude = 0.4167 D( 255) --> V( 7) amplitude = 0.2458 Excited state 10: excitation energy (eV) = 4.0737 Total energy for state 10: -4112.54626005 au Multiplicity: Singlet Trans. Mom.: -0.3682 X -1.3841 Y 0.0430 Z Strength : 0.2049163957 D( 254) --> V( 3) amplitude = 0.2767 D( 254) --> V( 5) amplitude = -0.2909 D( 254) --> V( 6) amplitude = 0.4462 D( 254) --> V( 7) amplitude = 0.2893 D( 255) --> V( 2) amplitude = 0.2274 D( 255) --> V( 6) amplitude = -0.3784 D( 255) --> V( 7) amplitude = -0.2220 D( 255) --> V( 8) amplitude = 0.2593 Excited state 11: excitation energy (eV) = 4.1410 Total energy for state 11: -4112.54378451 au Multiplicity: Singlet Trans. Mom.: -1.3682 X 0.3726 Y 0.1353 Z Strength : 0.2058676021 D( 251) --> V( 1) amplitude = -0.5341 D( 253) --> V( 1) amplitude = 0.6034 D( 255) --> V( 1) amplitude = -0.2397 Excited state 12: excitation energy (eV) = 4.1971 Total energy for state 12: -4112.54172186 au Multiplicity: Singlet Trans. Mom.: 0.7435 X 1.0694 Y -0.0567 Z Strength : 0.1747675908 D( 254) --> V( 4) amplitude = -0.2383 D( 254) --> V( 6) amplitude = -0.2332 D( 254) --> V( 7) amplitude = 0.2623 D( 254) --> V( 8) amplitude = -0.2226 D( 255) --> V( 7) amplitude = 0.5845 D( 255) --> V( 8) amplitude = 0.2351 Excited state 13: excitation energy (eV) = 4.3073 Total energy for state 13: -4112.53767546 au Multiplicity: Singlet Trans. Mom.: 0.3646 X -0.4376 Y -0.1249 Z Strength : 0.0358796361 D( 249) --> V( 2) amplitude = 0.2175 D( 252) --> V( 2) amplitude = -0.3840 D( 253) --> V( 2) amplitude = 0.3893 D( 253) --> V( 3) amplitude = 0.2142 D( 254) --> V( 2) amplitude = 0.2389 D( 254) --> V( 5) amplitude = 0.3939 D( 255) --> V( 6) amplitude = -0.2662 Excited state 14: excitation energy (eV) = 4.3341 Total energy for state 14: -4112.53668936 au Multiplicity: Singlet Trans. Mom.: 0.4190 X 1.4266 Y 0.2414 Z Strength : 0.2409345324 D( 251) --> V( 3) amplitude = 0.2410 D( 253) --> V( 3) amplitude = 0.4586 D( 254) --> V( 6) amplitude = 0.2228 D( 254) --> V( 7) amplitude = 0.3172 D( 255) --> V( 6) amplitude = 0.4658 Excited state 15: excitation energy (eV) = 4.3381 Total energy for state 15: -4112.53654375 au Multiplicity: Singlet Trans. Mom.: 0.9958 X -0.9942 Y 0.0320 Z Strength : 0.2105386645 D( 252) --> V( 2) amplitude = 0.2757 D( 253) --> V( 2) amplitude = -0.3523 D( 254) --> V( 5) amplitude = 0.5467 D( 255) --> V( 6) amplitude = -0.3395 Excited state 16: excitation energy (eV) = 4.3567 Total energy for state 16: -4112.53585736 au Multiplicity: Singlet Trans. Mom.: 0.3892 X -0.3825 Y 0.0613 Z Strength : 0.0321803155 D( 251) --> V( 3) amplitude = 0.2637 D( 253) --> V( 3) amplitude = 0.2890 D( 254) --> V( 4) amplitude = 0.3860 D( 254) --> V( 5) amplitude = -0.3338 D( 254) --> V( 6) amplitude = -0.2399 D( 254) --> V( 7) amplitude = -0.2344 D( 255) --> V( 6) amplitude = -0.2412 Excited state 17: excitation energy (eV) = 4.4056 Total energy for state 17: -4112.53406224 au Multiplicity: Singlet Trans. Mom.: -1.2362 X 0.0388 Y -0.1156 Z Strength : 0.1665410667 D( 253) --> V( 4) amplitude = 0.2605 D( 254) --> V( 4) amplitude = 0.6138 D( 254) --> V( 7) amplitude = 0.3884 D( 255) --> V( 4) amplitude = 0.2356 Excited state 18: excitation energy (eV) = 4.4705 Total energy for state 18: -4112.53167728 au Multiplicity: Singlet Trans. Mom.: 0.9460 X 0.0693 Y 0.0803 Z Strength : 0.0992444779 D( 250) --> V( 1) amplitude = 0.4931 D( 253) --> V( 1) amplitude = 0.4086 D( 254) --> V( 5) amplitude = 0.2266 Excited state 19: excitation energy (eV) = 4.5137 Total energy for state 19: -4112.53008724 au Multiplicity: Singlet Trans. Mom.: 1.0198 X -1.1471 Y -0.1845 Z Strength : 0.2642935554 D( 254) --> V( 7) amplitude = -0.3302 D( 255) --> V( 6) amplitude = 0.3189 D( 255) --> V( 8) amplitude = 0.6289 Excited state 20: excitation energy (eV) = 4.5279 Total energy for state 20: -4112.52956870 au Multiplicity: Singlet Trans. Mom.: 1.7824 X 0.3526 Y 0.0894 Z Strength : 0.3670993878 D( 254) --> V( 8) amplitude = 0.6480 D( 255) --> V( 7) amplitude = 0.3294 Excited state 21: excitation energy (eV) = 4.5905 Total energy for state 21: -4112.52726681 au Multiplicity: Singlet Trans. Mom.: -0.4332 X 1.7100 Y 0.1414 Z Strength : 0.3522137464 D( 247) --> V( 3) amplitude = -0.2125 D( 249) --> V( 2) amplitude = 0.3011 D( 253) --> V( 4) amplitude = -0.2394 D( 253) --> V( 7) amplitude = 0.2342 D( 254) --> V( 7) amplitude = 0.2628 D( 254) --> V( 12) amplitude = 0.2351 D( 255) --> V( 8) amplitude = -0.2635 Excited state 22: excitation energy (eV) = 4.6155 Total energy for state 22: -4112.52634826 au Multiplicity: Singlet Trans. Mom.: -0.4466 X -0.3846 Y -0.1065 Z Strength : 0.0405684680 D( 249) --> V( 1) amplitude = 0.2999 D( 249) --> V( 2) amplitude = -0.2224 D( 252) --> V( 1) amplitude = 0.2312 D( 253) --> V( 2) amplitude = 0.2659 D( 253) --> V( 5) amplitude = -0.2745 D( 255) --> V( 12) amplitude = -0.2259 Excited state 23: excitation energy (eV) = 4.6440 Total energy for state 23: -4112.52530155 au Multiplicity: Singlet Trans. Mom.: -1.0226 X -0.6967 Y 0.1140 Z Strength : 0.1756754382 D( 244) --> V( 1) amplitude = 0.2597 D( 251) --> V( 5) amplitude = 0.2934 D( 253) --> V( 2) amplitude = -0.2239 D( 254) --> V( 8) amplitude = -0.2269 Excited state 24: excitation energy (eV) = 4.7205 Total energy for state 24: -4112.52248893 au Multiplicity: Singlet Trans. Mom.: -1.4640 X -0.9296 Y -0.1650 Z Strength : 0.3509630052 D( 246) --> V( 3) amplitude = 0.2836 D( 251) --> V( 4) amplitude = -0.2381 D( 253) --> V( 7) amplitude = -0.2757 D( 255) --> V( 12) amplitude = 0.4599 Excited state 25: excitation energy (eV) = 4.7319 Total energy for state 25: -4112.52206831 au Multiplicity: Singlet Trans. Mom.: -0.0126 X -1.2357 Y -0.0706 Z Strength : 0.1776261293 D( 244) --> V( 1) amplitude = -0.2364 D( 250) --> V( 1) amplitude = 0.4255 D( 251) --> V( 5) amplitude = -0.2155 D( 252) --> V( 1) amplitude = 0.3431 D( 255) --> V( 12) amplitude = -0.2599 Excited state 26: excitation energy (eV) = 4.7635 Total energy for state 26: -4112.52090717 au Multiplicity: Singlet Trans. Mom.: -0.5958 X 0.1653 Y 0.1475 Z Strength : 0.0471555845 D( 250) --> V( 1) amplitude = 0.3920 D( 252) --> V( 1) amplitude = 0.2943 D( 254) --> V( 12) amplitude = 0.2399 D( 255) --> V( 12) amplitude = 0.4069 Excited state 27: excitation energy (eV) = 4.7726 Total energy for state 27: -4112.52057339 au Multiplicity: Singlet Trans. Mom.: 0.0572 X -0.7846 Y 0.0163 Z Strength : 0.0723936657 D( 248) --> V( 3) amplitude = 0.3620 D( 250) --> V( 3) amplitude = -0.2123 D( 253) --> V( 3) amplitude = -0.2361 D( 254) --> V( 10) amplitude = 0.2157 D( 254) --> V( 12) amplitude = -0.3463 Excited state 28: excitation energy (eV) = 4.7953 Total energy for state 28: -4112.51973992 au Multiplicity: Singlet Trans. Mom.: 0.2741 X 0.0501 Y 0.0847 Z Strength : 0.0099644819 D( 245) --> V( 2) amplitude = -0.3767 D( 248) --> V( 2) amplitude = -0.2656 D( 250) --> V( 2) amplitude = -0.2244 D( 252) --> V( 2) amplitude = 0.3413 D( 252) --> V( 6) amplitude = 0.2444 D( 254) --> V( 12) amplitude = 0.2290 Excited state 29: excitation energy (eV) = 4.8667 Total energy for state 29: -4112.51711483 au Multiplicity: Singlet Trans. Mom.: 0.1658 X -0.3213 Y -0.0948 Z Strength : 0.0166569632 D( 241) --> V( 1) amplitude = 0.3212 D( 244) --> V( 1) amplitude = 0.2913 D( 253) --> V( 5) amplitude = 0.2908 D( 253) --> V( 10) amplitude = 0.2379 Excited state 30: excitation energy (eV) = 4.8853 Total energy for state 30: -4112.51643256 au Multiplicity: Singlet Trans. Mom.: 0.2996 X -0.0138 Y 0.0810 Z Strength : 0.0115540880 D( 242) --> V( 2) amplitude = 0.2357 D( 243) --> V( 2) amplitude = -0.2441 D( 248) --> V( 2) amplitude = -0.2286 D( 249) --> V( 2) amplitude = 0.4897 D( 254) --> V( 12) amplitude = -0.2635 Excited state 31: excitation energy (eV) = 4.9006 Total energy for state 31: -4112.51587038 au Multiplicity: Singlet Trans. Mom.: 0.5093 X 0.0463 Y -0.1469 Z Strength : 0.0339880079 D( 241) --> V( 1) amplitude = 0.2495 D( 249) --> V( 2) amplitude = 0.2841 D( 253) --> V( 6) amplitude = 0.3348 D( 253) --> V( 8) amplitude = -0.2546 D( 255) --> V( 12) amplitude = 0.2884 Excited state 32: excitation energy (eV) = 4.9313 Total energy for state 32: -4112.51474303 au Multiplicity: Singlet Trans. Mom.: 0.6425 X -0.2562 Y 0.0533 Z Strength : 0.0581518462 D( 242) --> V( 3) amplitude = 0.3649 D( 243) --> V( 3) amplitude = 0.4048 D( 251) --> V( 9) amplitude = -0.2132 D( 253) --> V( 9) amplitude = -0.2182 D( 255) --> V( 9) amplitude = 0.2205 Excited state 33: excitation energy (eV) = 4.9702 Total energy for state 33: -4112.51331329 au Multiplicity: Singlet Trans. Mom.: -1.3719 X 0.3546 Y 0.1879 Z Strength : 0.2488050244 D( 243) --> V( 3) amplitude = 0.2215 D( 247) --> V( 3) amplitude = 0.2635 D( 253) --> V( 7) amplitude = 0.5202 D( 254) --> V( 12) amplitude = -0.3268 Excited state 34: excitation energy (eV) = 5.0261 Total energy for state 34: -4112.51125793 au Multiplicity: Singlet Trans. Mom.: -0.2898 X 0.4963 Y 0.0290 Z Strength : 0.0407732572 D( 247) --> V( 3) amplitude = 0.2874 D( 250) --> V( 2) amplitude = -0.2500 D( 251) --> V( 2) amplitude = 0.2257 D( 252) --> V( 4) amplitude = -0.2648 D( 253) --> V( 8) amplitude = 0.2410 Excited state 35: excitation energy (eV) = 5.0885 Total energy for state 35: -4112.50896421 au Multiplicity: Singlet Trans. Mom.: 0.4928 X 0.3498 Y -0.0262 Z Strength : 0.0456178904 D( 247) --> V( 3) amplitude = -0.2232 D( 253) --> V( 5) amplitude = 0.3452 D( 253) --> V( 8) amplitude = 0.2402 Excited state 36: excitation energy (eV) = 5.1091 Total energy for state 36: -4112.50820921 au Multiplicity: Singlet Trans. Mom.: 0.0750 X -0.5525 Y 0.2282 Z Strength : 0.0454306830 D( 241) --> V( 1) amplitude = -0.2816 D( 250) --> V( 5) amplitude = 0.3024 D( 253) --> V( 4) amplitude = -0.2665 D( 253) --> V( 5) amplitude = 0.4698 Excited state 37: excitation energy (eV) = 5.1297 Total energy for state 37: -4112.50745157 au Multiplicity: Singlet Trans. Mom.: -0.0333 X -0.1069 Y 0.0647 Z Strength : 0.0021010950 D( 247) --> V( 3) amplitude = 0.2903 D( 252) --> V( 2) amplitude = 0.2582 D( 252) --> V( 8) amplitude = -0.2141 D( 253) --> V( 12) amplitude = -0.2560 Excited state 38: excitation energy (eV) = 5.1742 Total energy for state 38: -4112.50581400 au Multiplicity: Singlet Trans. Mom.: -0.2182 X 0.7705 Y 0.0539 Z Strength : 0.0816649505 D( 246) --> V( 3) amplitude = 0.2799 D( 247) --> V( 3) amplitude = 0.5546 D( 251) --> V( 3) amplitude = 0.2513 D( 252) --> V( 3) amplitude = -0.2164 D( 253) --> V( 4) amplitude = 0.2637 Excited state 39: excitation energy (eV) = 5.2446 Total energy for state 39: -4112.50322899 au Multiplicity: Singlet Trans. Mom.: -0.2442 X 0.0348 Y 0.0635 Z Strength : 0.0083327510 D( 248) --> V( 1) amplitude = 0.2330 D( 250) --> V( 1) amplitude = 0.2675 D( 251) --> V( 1) amplitude = -0.2239 D( 252) --> V( 1) amplitude = -0.2618 D( 252) --> V( 3) amplitude = 0.3092 D( 252) --> V( 5) amplitude = 0.2158 D( 252) --> V( 7) amplitude = -0.2530 Excited state 40: excitation energy (eV) = 5.2823 Total energy for state 40: -4112.50184400 au Multiplicity: Singlet Trans. Mom.: -0.6541 X -0.7283 Y -0.1353 Z Strength : 0.1263847150 D( 254) --> V( 12) amplitude = -0.3005 D( 255) --> V( 9) amplitude = 0.3668 D( 255) --> V( 11) amplitude = 0.2146 D( 255) --> V( 13) amplitude = -0.3351 Excited state 41: excitation energy (eV) = 5.2939 Total energy for state 41: -4112.50141663 au Multiplicity: Singlet Trans. Mom.: -0.7085 X 1.5461 Y -0.1182 Z Strength : 0.3769280682 D( 245) --> V( 2) amplitude = -0.3322 D( 253) --> V( 6) amplitude = 0.3960 D( 254) --> V( 11) amplitude = 0.2688 Excited state 42: excitation energy (eV) = 5.3222 Total energy for state 42: -4112.50037691 au Multiplicity: Singlet Trans. Mom.: -0.5104 X -0.0083 Y -0.0423 Z Strength : 0.0342044208 D( 250) --> V( 1) amplitude = -0.2685 D( 251) --> V( 1) amplitude = 0.3260 D( 252) --> V( 3) amplitude = 0.3988 D( 253) --> V( 3) amplitude = -0.2175 Excited state 43: excitation energy (eV) = 5.3357 Total energy for state 43: -4112.49988212 au Multiplicity: Singlet Trans. Mom.: -0.5370 X 0.1377 Y 0.2948 Z Strength : 0.0515296864 D( 250) --> V( 1) amplitude = -0.2382 D( 255) --> V( 10) amplitude = 0.3139 Excited state 44: excitation energy (eV) = 5.3488 Total energy for state 44: -4112.49940102 au Multiplicity: Singlet Trans. Mom.: 0.0031 X -0.3965 Y -0.1548 Z Strength : 0.0237367865 D( 249) --> V( 5) amplitude = 0.2890 D( 250) --> V( 5) amplitude = 0.3706 D( 252) --> V( 5) amplitude = 0.3898 D( 255) --> V( 15) amplitude = 0.2187 Excited state 45: excitation energy (eV) = 5.3694 Total energy for state 45: -4112.49864271 au Multiplicity: Singlet Trans. Mom.: -0.9551 X -0.1681 Y 0.0793 Z Strength : 0.1245360380 D( 235) --> V( 1) amplitude = -0.6804 D( 238) --> V( 1) amplitude = 0.2743 D( 250) --> V( 5) amplitude = 0.2158 Excited state 46: excitation energy (eV) = 5.3807 Total energy for state 46: -4112.49822795 au Multiplicity: Singlet Trans. Mom.: -0.6241 X -0.0641 Y -0.1070 Z Strength : 0.0533903552 D( 235) --> V( 1) amplitude = 0.2423 D( 252) --> V( 3) amplitude = -0.2414 D( 255) --> V( 9) amplitude = 0.3850 Excited state 47: excitation energy (eV) = 5.3913 Total energy for state 47: -4112.49783907 au Multiplicity: Singlet Trans. Mom.: 0.3606 X 0.5681 Y 0.4179 Z Strength : 0.0828653419 D( 237) --> V( 2) amplitude = -0.5253 D( 255) --> V( 10) amplitude = 0.2202 Excited state 48: excitation energy (eV) = 5.4001 Total energy for state 48: -4112.49751462 au Multiplicity: Singlet Trans. Mom.: -0.4949 X -0.5295 Y -0.3385 Z Strength : 0.0846604012 D( 236) --> V( 2) amplitude = 0.2606 D( 237) --> V( 2) amplitude = -0.6622 D( 255) --> V( 9) amplitude = 0.2142 Excited state 49: excitation energy (eV) = 5.4202 Total energy for state 49: -4112.49677471 au Multiplicity: Singlet Trans. Mom.: 0.2148 X -0.0905 Y 0.0513 Z Strength : 0.0075653715 D( 236) --> V( 3) amplitude = 0.5704 D( 237) --> V( 3) amplitude = 0.2330 D( 255) --> V( 9) amplitude = 0.2673 Excited state 50: excitation energy (eV) = 5.4277 Total energy for state 50: -4112.49650107 au Multiplicity: Singlet Trans. Mom.: -0.7071 X -0.5614 Y 0.4184 Z Strength : 0.1316758300 D( 235) --> V( 1) amplitude = 0.3158 D( 251) --> V( 1) amplitude = -0.2175 D( 255) --> V( 10) amplitude = 0.3190 D( 255) --> V( 11) amplitude = 0.2788 Excited state 51: excitation energy (eV) = 5.4404 Total energy for state 51: -4112.49603181 au Multiplicity: Singlet Trans. Mom.: 1.4494 X -0.3663 Y 0.1270 Z Strength : 0.3000231217 D( 247) --> V( 1) amplitude = -0.2414 D( 248) --> V( 1) amplitude = -0.2223 D( 248) --> V( 3) amplitude = 0.2386 D( 250) --> V( 3) amplitude = 0.2792 D( 254) --> V( 11) amplitude = -0.2744 Excited state 52: excitation energy (eV) = 5.4547 Total energy for state 52: -4112.49550752 au Multiplicity: Singlet Trans. Mom.: 0.3227 X -0.0816 Y 0.4034 Z Strength : 0.0365539827 D( 253) --> V( 8) amplitude = 0.4133 D( 254) --> V( 10) amplitude = 0.2285 D( 255) --> V( 11) amplitude = 0.2136 Excited state 53: excitation energy (eV) = 5.4827 Total energy for state 53: -4112.49447818 au Multiplicity: Singlet Trans. Mom.: -0.2970 X -0.7423 Y -0.0268 Z Strength : 0.0859681677 D( 247) --> V( 2) amplitude = 0.2635 D( 250) --> V( 3) amplitude = 0.2416 D( 251) --> V( 1) amplitude = -0.2142 D( 251) --> V( 2) amplitude = 0.3332 Excited state 54: excitation energy (eV) = 5.4931 Total energy for state 54: -4112.49409825 au Multiplicity: Singlet Trans. Mom.: 0.2858 X 0.0498 Y 0.1525 Z Strength : 0.0144508775 D( 249) --> V( 1) amplitude = 0.3091 D( 250) --> V( 5) amplitude = -0.2206 D( 251) --> V( 2) amplitude = 0.2576 D( 252) --> V( 2) amplitude = -0.2193 Excited state 55: excitation energy (eV) = 5.5049 Total energy for state 55: -4112.49366180 au Multiplicity: Singlet Trans. Mom.: 0.8576 X -0.2564 Y -0.1407 Z Strength : 0.1107385110 D( 247) --> V( 1) amplitude = -0.2528 D( 249) --> V( 1) amplitude = 0.3249 D( 252) --> V( 1) amplitude = -0.2127 Excited state 56: excitation energy (eV) = 5.5269 Total energy for state 56: -4112.49285560 au Multiplicity: Singlet Trans. Mom.: 0.4972 X -0.5117 Y 0.0481 Z Strength : 0.0692398772 D( 247) --> V( 1) amplitude = 0.2598 D( 248) --> V( 1) amplitude = 0.2678 Excited state 57: excitation energy (eV) = 5.5533 Total energy for state 57: -4112.49188435 au Multiplicity: Singlet Trans. Mom.: 1.0337 X -0.5918 Y 0.0561 Z Strength : 0.1934664191 D( 249) --> V( 6) amplitude = -0.2968 D( 252) --> V( 7) amplitude = 0.3676 D( 255) --> V( 11) amplitude = 0.2881 Excited state 58: excitation energy (eV) = 5.5608 Total energy for state 58: -4112.49160999 au Multiplicity: Singlet Trans. Mom.: 0.3458 X 0.3858 Y -0.0849 Z Strength : 0.0375515659 D( 236) --> V( 3) amplitude = -0.3150 D( 247) --> V( 4) amplitude = 0.4641 D( 251) --> V( 4) amplitude = 0.2690 Excited state 59: excitation energy (eV) = 5.5680 Total energy for state 59: -4112.49134298 au Multiplicity: Singlet Trans. Mom.: -0.5525 X -0.2425 Y 0.0764 Z Strength : 0.0504634692 D( 254) --> V( 11) amplitude = 0.2556 D( 255) --> V( 10) amplitude = -0.3742 D( 255) --> V( 11) amplitude = 0.4719 Excited state 60: excitation energy (eV) = 5.5927 Total energy for state 60: -4112.49043454 au Multiplicity: Singlet Trans. Mom.: 0.0502 X -0.4881 Y 0.2271 Z Strength : 0.0400608820 D( 249) --> V( 1) amplitude = 0.2271 D( 254) --> V( 9) amplitude = 0.2668 D( 254) --> V( 10) amplitude = 0.4542 D( 254) --> V( 12) amplitude = 0.2571 D( 254) --> V( 13) amplitude = -0.2291 D( 255) --> V( 10) amplitude = -0.2356 Excited state 61: excitation energy (eV) = 5.6162 Total energy for state 61: -4112.48957135 au Multiplicity: Singlet Trans. Mom.: -0.3857 X 0.0652 Y -0.3283 Z Strength : 0.0358894158 D( 247) --> V( 4) amplitude = 0.3024 D( 249) --> V( 6) amplitude = 0.2426 D( 251) --> V( 7) amplitude = 0.2124 D( 254) --> V( 14) amplitude = 0.2693 Excited state 62: excitation energy (eV) = 5.6350 Total energy for state 62: -4112.48888271 au Multiplicity: Singlet Trans. Mom.: -0.1449 X -1.3898 Y 0.0897 Z Strength : 0.2706505735 D( 245) --> V( 2) amplitude = 0.2505 D( 247) --> V( 4) amplitude = 0.2250 D( 249) --> V( 6) amplitude = -0.3584 Excited state 63: excitation energy (eV) = 5.6423 Total energy for state 63: -4112.48861329 au Multiplicity: Singlet Trans. Mom.: -1.3091 X -0.8553 Y -0.2279 Z Strength : 0.3451881565 D( 246) --> V( 3) amplitude = -0.3383 D( 247) --> V( 4) amplitude = 0.2931 D( 248) --> V( 4) amplitude = -0.2659 D( 254) --> V( 14) amplitude = -0.2416 Excited state 64: excitation energy (eV) = 5.6649 Total energy for state 64: -4112.48778442 au Multiplicity: Singlet Trans. Mom.: 0.2594 X 0.3705 Y -0.0494 Z Strength : 0.0287256855 D( 253) --> V( 12) amplitude = 0.2570 D( 254) --> V( 9) amplitude = 0.4577 D( 254) --> V( 10) amplitude = -0.2276 D( 255) --> V( 9) amplitude = 0.2351 D( 255) --> V( 14) amplitude = 0.3654 Excited state 65: excitation energy (eV) = 5.6694 Total energy for state 65: -4112.48761685 au Multiplicity: Singlet Trans. Mom.: 0.7007 X 0.5787 Y -0.0904 Z Strength : 0.1158471798 D( 254) --> V( 9) amplitude = -0.3206 D( 254) --> V( 11) amplitude = 0.3745 D( 254) --> V( 13) amplitude = 0.2245 D( 255) --> V( 14) amplitude = 0.2988 Excited state 66: excitation energy (eV) = 5.6787 Total energy for state 66: -4112.48727424 au Multiplicity: Singlet Trans. Mom.: 0.3579 X -0.3195 Y 0.2534 Z Strength : 0.0409515104 D( 251) --> V( 7) amplitude = -0.2307 D( 252) --> V( 7) amplitude = -0.2471 D( 252) --> V( 8) amplitude = 0.2513 D( 254) --> V( 15) amplitude = 0.2211 D( 255) --> V( 13) amplitude = 0.3872 Excited state 67: excitation energy (eV) = 5.6969 Total energy for state 67: -4112.48660718 au Multiplicity: Singlet Trans. Mom.: -0.5439 X 0.6506 Y 0.2028 Z Strength : 0.1061188454 D( 254) --> V( 9) amplitude = -0.2561 D( 254) --> V( 11) amplitude = -0.2264 D( 254) --> V( 13) amplitude = -0.2663 D( 254) --> V( 15) amplitude = 0.2850 Excited state 68: excitation energy (eV) = 5.7511 Total energy for state 68: -4112.48461494 au Multiplicity: Singlet Trans. Mom.: 0.1410 X -0.4524 Y -0.3007 Z Strength : 0.0443684596 D( 252) --> V( 8) amplitude = 0.2361 D( 255) --> V( 15) amplitude = 0.3115 Excited state 69: excitation energy (eV) = 5.7783 Total energy for state 69: -4112.48361443 au Multiplicity: Singlet Trans. Mom.: -0.3745 X -0.6779 Y 0.0349 Z Strength : 0.0850791154 D( 248) --> V( 2) amplitude = -0.2204 D( 248) --> V( 3) amplitude = -0.2251 D( 250) --> V( 2) amplitude = 0.2164 D( 250) --> V( 7) amplitude = -0.2980 D( 251) --> V( 3) amplitude = 0.3249 Excited state 70: excitation energy (eV) = 5.7927 Total energy for state 70: -4112.48308731 au Multiplicity: Singlet Trans. Mom.: 0.8208 X 0.5155 Y 0.1488 Z Strength : 0.1364701631 D( 250) --> V( 7) amplitude = -0.2658 D( 254) --> V( 9) amplitude = 0.2466 D( 254) --> V( 13) amplitude = 0.3359 D( 254) --> V( 17) amplitude = 0.2381 Excited state 71: excitation energy (eV) = 5.8061 Total energy for state 71: -4112.48259409 au Multiplicity: Singlet Trans. Mom.: 0.7333 X -0.3421 Y 0.1204 Z Strength : 0.0952041983 D( 247) --> V( 2) amplitude = 0.4541 D( 248) --> V( 2) amplitude = -0.2235 D( 251) --> V( 8) amplitude = 0.4019 D( 255) --> V( 13) amplitude = -0.2293 Excited state 72: excitation energy (eV) = 5.8253 Total energy for state 72: -4112.48188809 au Multiplicity: Singlet Trans. Mom.: -0.1918 X 0.0098 Y -0.3407 Z Strength : 0.0218268921 D( 252) --> V( 4) amplitude = 0.2536 D( 255) --> V( 15) amplitude = -0.2391 Excited state 73: excitation energy (eV) = 5.8610 Total energy for state 73: -4112.48057736 au Multiplicity: Singlet Trans. Mom.: 0.2719 X -0.2228 Y -0.2546 Z Strength : 0.0270515389 D( 248) --> V( 4) amplitude = 0.2657 D( 248) --> V( 7) amplitude = -0.2745 D( 250) --> V( 4) amplitude = 0.2684 D( 254) --> V( 14) amplitude = -0.2251 D( 254) --> V( 15) amplitude = -0.2155 Excited state 74: excitation energy (eV) = 5.8632 Total energy for state 74: -4112.48049689 au Multiplicity: Singlet Trans. Mom.: 0.6865 X 0.6896 Y -0.4666 Z Strength : 0.1672818418 D( 234) --> V( 1) amplitude = -0.2306 D( 241) --> V( 1) amplitude = 0.2704 D( 241) --> V( 5) amplitude = 0.2835 Excited state 75: excitation energy (eV) = 5.8868 Total energy for state 75: -4112.47962976 au Multiplicity: Singlet Trans. Mom.: 0.5952 X -0.3988 Y 0.1934 Z Strength : 0.0794108732 D( 252) --> V( 4) amplitude = 0.3547 D( 252) --> V( 6) amplitude = -0.2585 D( 253) --> V( 4) amplitude = -0.2152 Excited state 76: excitation energy (eV) = 5.8947 Total energy for state 76: -4112.47933904 au Multiplicity: Singlet Trans. Mom.: -0.4914 X -0.3898 Y -0.1513 Z Strength : 0.0601292225 D( 249) --> V( 3) amplitude = 0.3201 D( 249) --> V( 7) amplitude = -0.3059 D( 252) --> V( 7) amplitude = 0.2764 Excited state 77: excitation energy (eV) = 5.9016 Total energy for state 77: -4112.47908437 au Multiplicity: Singlet Trans. Mom.: -0.3791 X 0.1203 Y -0.1847 Z Strength : 0.0278007998 D( 248) --> V( 8) amplitude = 0.2511 D( 250) --> V( 2) amplitude = 0.2309 D( 251) --> V( 7) amplitude = 0.2740 Excited state 78: excitation energy (eV) = 5.9193 Total energy for state 78: -4112.47843246 au Multiplicity: Singlet Trans. Mom.: -0.2016 X 0.3467 Y 0.4843 Z Strength : 0.0573350682 D( 242) --> V( 4) amplitude = -0.2692 D( 243) --> V( 4) amplitude = -0.2766 D( 247) --> V( 2) amplitude = -0.2171 D( 250) --> V( 8) amplitude = -0.2173 D( 251) --> V( 2) amplitude = 0.2519 Excited state 79: excitation energy (eV) = 5.9277 Total energy for state 79: -4112.47812404 au Multiplicity: Singlet Trans. Mom.: -0.1401 X 0.3460 Y -0.4112 Z Strength : 0.0447898017 D( 248) --> V( 2) amplitude = -0.2521 D( 250) --> V( 2) amplitude = 0.2802 D( 250) --> V( 7) amplitude = 0.2713 D( 255) --> V( 16) amplitude = 0.3076 Excited state 80: excitation energy (eV) = 5.9431 Total energy for state 80: -4112.47755769 au Multiplicity: Singlet Trans. Mom.: -0.1882 X -0.2973 Y -0.4481 Z Strength : 0.0472686545 D( 248) --> V( 7) amplitude = -0.2827 D( 255) --> V( 15) amplitude = 0.2223 --------------------------------------------------- SETman timing summary (seconds) CPU time 58057.55s System time 0.09s Wall time 7765.39s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1344 -89.1321 -89.1316 -19.2126 -19.2116 -19.2062 -19.2052 -19.2048 -19.2028 -14.4514 -14.4489 -14.4478 -10.3042 -10.3040 -10.3018 -10.3014 -10.2974 -10.2934 -10.2860 -10.2856 -10.2852 -10.2843 -10.2833 -10.2802 -10.2775 -10.2775 -10.2775 -10.2774 -10.2765 -10.2751 -10.2736 -10.2729 -10.2720 -10.2706 -10.2692 -10.2668 -10.2668 -10.2666 -10.2654 -10.2634 -10.2627 -10.2613 -10.2610 -10.2607 -10.2601 -10.2599 -10.2596 -10.2594 -10.2593 -10.2589 -10.2580 -10.2571 -10.2550 -10.2547 -10.2544 -10.2542 -10.2541 -10.2526 -10.2510 -10.2495 -10.2472 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1.0296 1.0327 1.0363 1.0369 1.0413 1.0463 1.0490 1.0514 1.0553 1.0560 1.0588 1.0615 1.0624 1.0663 1.0681 1.0702 1.0713 1.0723 1.0736 1.0754 1.0805 1.0820 1.0844 1.0895 1.0922 1.0948 1.0959 1.1062 1.1123 1.1176 1.1240 1.1288 1.1328 1.1377 1.1460 1.1470 1.1513 1.1539 1.1583 1.1618 1.1661 1.1674 1.1749 1.1790 1.1796 1.1845 1.1910 1.1921 1.1976 1.2005 1.2065 1.2080 1.2109 1.2126 1.2189 1.2208 1.2261 1.2282 1.2302 1.2323 1.2355 1.2403 1.2420 1.2474 1.2542 1.2626 1.2639 1.2687 1.2711 1.2734 1.2772 1.2795 1.2825 1.2875 1.2904 1.2933 1.2942 1.2973 1.3021 1.3032 1.3045 1.3067 1.3089 1.3136 1.3156 1.3248 1.3296 1.3321 1.3334 1.3366 1.3466 1.3479 1.3550 1.3620 1.3665 1.3708 1.3745 1.3765 1.3784 1.3792 1.3852 1.3881 1.3892 1.3933 1.3960 1.4028 1.4078 1.4093 1.4110 1.4121 1.4197 1.4295 1.4330 1.4382 1.4405 1.4475 1.4521 1.4554 1.4583 1.4673 1.4709 1.4757 1.4797 1.4844 1.4864 1.4948 1.4991 1.5011 1.5119 1.5124 1.5129 1.5171 1.5189 1.5207 1.5213 1.5256 1.5281 1.5336 1.5362 1.5370 1.5434 1.5470 1.5518 1.5554 1.5574 1.5605 1.5641 1.5656 1.5743 1.5771 1.5817 1.5834 1.5845 1.5896 1.5929 1.6028 1.6042 1.6103 1.6119 1.6206 1.6233 1.6277 1.6336 1.6388 1.6455 1.6569 1.6609 1.6673 1.6720 1.6859 1.6953 1.6974 1.7089 1.7201 1.7245 1.7286 1.7347 1.7372 1.7393 1.7407 1.7452 1.7577 1.7636 1.7701 1.7724 1.7783 1.7837 1.7858 1.7873 1.7888 1.7902 1.7993 1.8002 1.8060 1.8068 1.8167 1.8184 1.8197 1.8236 1.8249 1.8280 1.8309 1.8320 1.8366 1.8378 1.8419 1.8432 1.8492 1.8508 1.8544 1.8572 1.8584 1.8599 1.8614 1.8656 1.8661 1.8699 1.8737 1.8775 1.8792 1.8800 1.8832 1.8905 1.8925 1.8961 1.8969 1.8984 1.9074 1.9130 1.9134 1.9184 1.9227 1.9320 1.9427 1.9460 1.9476 1.9489 1.9496 1.9545 1.9573 1.9592 1.9622 1.9651 1.9659 1.9674 1.9728 1.9757 1.9769 1.9776 1.9833 1.9855 1.9897 1.9963 2.0011 2.0052 2.0066 2.0102 2.0121 2.0136 2.0172 2.0223 2.0245 2.0302 2.0393 2.0515 2.0605 2.0713 2.0728 2.0769 2.0815 2.0842 2.0884 2.0916 2.0931 2.0992 2.1007 2.1037 2.1060 2.1067 2.1081 2.1109 2.1182 2.1235 2.1269 2.1288 2.1333 2.1343 2.1376 2.1408 2.1467 2.1500 2.1517 2.1539 2.1573 2.1616 2.1674 2.1716 2.1745 2.1793 2.1818 2.1856 2.1873 2.1897 2.1920 2.1986 2.2037 2.2059 2.2088 2.2122 2.2141 2.2149 2.2270 2.2279 2.2317 2.2367 2.2369 2.2389 2.2464 2.2501 2.2529 2.2560 2.2602 2.2612 2.2666 2.2716 2.2769 2.2797 2.2808 2.2842 2.2874 2.2910 2.3013 2.3077 2.3112 2.3126 2.3148 2.3202 2.3221 2.3265 2.3280 2.3291 2.3332 2.3338 2.3406 2.3441 2.3452 2.3508 2.3529 2.3600 2.3616 2.3679 2.3789 2.3811 2.3842 2.3900 2.3936 2.3992 2.4032 2.4083 2.4162 2.4221 2.4278 2.4498 2.4520 2.4553 2.4809 2.4844 2.4884 2.4927 2.4988 2.5054 2.5080 2.5195 2.5225 2.5340 2.5351 2.5431 2.5501 2.5570 2.5623 2.5681 2.5786 2.6009 2.6059 2.6100 2.6159 2.6185 2.6197 2.6251 2.6286 2.6315 2.6345 2.6459 2.6494 2.6578 2.6675 2.6733 2.6767 2.6802 2.6835 2.6877 2.6905 2.6936 2.6955 2.6984 2.7037 2.7075 2.7108 2.7193 2.7224 2.7278 2.7290 2.7327 2.7427 2.7460 2.7487 2.7521 2.7575 2.7605 2.7656 2.7696 2.7712 2.7777 2.7789 2.7826 2.7865 2.7917 2.7955 2.7983 2.8063 2.8156 2.8190 2.8232 2.8243 2.8297 2.8353 2.8492 2.8526 2.8561 2.8586 2.8646 2.8682 2.8728 2.8743 2.8808 2.8845 2.8882 2.8948 2.9025 2.9229 2.9322 2.9372 2.9416 2.9564 2.9699 2.9765 2.9867 2.9937 3.0049 3.0126 3.0264 3.0369 3.0413 3.0552 3.1041 3.1154 3.1205 3.1858 3.1929 3.2223 3.2712 3.2778 3.2897 3.2954 3.3134 3.3233 3.3552 3.3622 3.3766 3.4257 3.4406 3.4628 3.4662 3.4813 3.5001 3.6035 3.9605 3.9657 3.9796 3.9817 3.9840 4.0239 4.0329 4.0396 4.0666 4.1257 4.1288 4.1300 4.1393 4.1405 4.1410 4.1553 4.1580 4.1596 4.1614 4.1687 4.1703 4.1844 4.1858 4.1936 4.2013 4.2168 4.2249 4.2284 4.2347 4.2388 4.2503 4.2648 4.2680 4.2737 4.2864 4.2993 4.3059 4.3114 4.3159 4.3667 4.3691 4.3697 4.3794 4.3945 4.4020 4.4136 4.4197 4.4231 4.4392 4.4730 4.4822 4.4873 4.4888 4.4985 4.5106 4.5125 4.5284 4.5418 4.5772 4.5843 4.6296 4.6475 4.7146 4.7372 4.7433 4.7819 4.8258 4.8333 4.8423 4.8670 4.8706 5.0032 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.194299 2 H 0.188868 3 H 0.201651 4 H 0.185129 5 H 0.165719 6 H 0.187608 7 H 0.198038 8 H 0.209867 9 H 0.203058 10 H 0.209064 11 H 0.195609 12 H 0.198335 13 H 0.245462 14 H 0.232527 15 H 0.244020 16 H 0.229383 17 H 0.246162 18 H 0.230996 19 C 0.206032 20 C 0.020913 21 C 0.026106 22 C 0.214572 23 C 0.256120 24 C -0.008523 25 N -0.759673 26 C 0.345553 27 C 0.015650 28 C 0.019262 29 N -0.772353 30 C 0.304491 31 C 0.087245 32 N -0.773989 33 C 0.279197 34 C -0.242637 35 C -0.177826 36 C -0.194745 37 C -0.232497 38 C -0.201175 39 C -0.201692 40 C -0.207321 41 C -0.227706 42 C -0.235886 43 C -0.231002 44 C -0.211405 45 C -0.191411 46 C 0.232118 47 C 0.199468 48 C 0.265785 49 C -0.168402 50 C -0.318377 51 C 0.112067 52 C -0.221319 53 C -0.170304 54 C -0.236377 55 C -0.275196 56 C 0.091922 57 C -0.186818 58 C -0.201736 59 C -0.202377 60 C -0.313564 61 C 0.106987 62 C -0.201604 63 C -0.187928 64 H 0.227428 65 C 0.107248 66 C -0.270471 67 C -0.193318 68 C -0.178148 69 C -0.185107 70 C -0.202444 71 S 1.209455 72 O -0.507968 73 H 0.216180 74 H 0.216651 75 H 0.211613 76 H 0.234776 77 O -0.533272 78 H 0.220760 79 C 0.099291 80 C -0.271808 81 C -0.182674 82 C -0.191952 83 C -0.172432 84 C -0.193750 85 H 0.224892 86 H 0.214843 87 H 0.215044 88 H 0.228320 89 S 1.223794 90 O -0.545838 91 O -0.511180 92 H 0.223767 93 C 0.099574 94 C -0.291315 95 C -0.190400 96 C -0.167693 97 C -0.193050 98 C -0.190404 99 S 1.204857 100 H 0.214399 101 H 0.213896 102 H 0.210521 103 H 0.234505 104 O -0.542320 105 O -0.531708 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -0.0000 Dipole Moment (Debye) X -3.3956 Y -1.5294 Z -18.8274 Tot 19.1921 Quadrupole Moments (Debye-Ang) XX -367.7463 XY -11.9971 YY -408.2650 XZ 8.9668 YZ 5.6226 ZZ -424.4553 Octopole Moments (Debye-Ang^2) XXX 368.8740 XXY -526.4360 XYY -592.5005 YYY 341.7509 XXZ -610.2404 XYZ -35.4712 YYZ -460.5017 XZZ -28.9243 YZZ -15.1474 ZZZ -122.0321 Hexadecapole Moments (Debye-Ang^3) XXXX -47505.5310 XXXY -114.8048 XXYY -16228.2907 XYYY -1696.5750 YYYY -45317.5799 XXXZ 449.2661 XXYZ 2033.1793 XYYZ 369.4590 YYYZ -1804.4834 XXZZ -9966.7836 XYZZ -298.7298 YYZZ -9168.4996 XZZZ -103.9801 YZZZ 397.8538 ZZZZ -3663.1886 ----------------------------------------------------------------- Total job time: 8193.14s(wall), 63143.00s(cpu) Thu Jun 23 04:40:41 2022 ************************************************************* * * * Thank you very much for using Q-Chem. 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