Running Job 1 of 1 sp.inp qchem sp.inp_299832.0 /scratch/qchem/qchem299832/ 0 /mnt/software/qchem/exe/qcprog.exe_s sp.inp_299832.0 /scratch/qchem/qchem299832/ 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 Mon Jun 20 22:13:32 2022 Host: 0 Scratch files written to /scratch/qchem/qchem299832// 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 1.2184253022 -5.2986619336 0.5066747464 H -3.0353177861 -2.8295813192 1.2758406827 H -0.9395180869 -6.5365830254 1.0205711668 H -2.9619718189 -5.3468067361 1.5126808280 H 4.0748345112 -1.1894342408 0.9369916061 H 6.1609127748 0.0341643379 0.8275311019 H 6.2084362898 2.4423921898 0.1608525706 H 4.0370429992 3.6345013886 -0.2364011721 H -0.9245459903 4.2760056610 -0.0582142471 H -5.2298309812 1.5459347922 0.1707448454 H -5.2085221981 4.0663231699 -0.0167215044 H -3.1567008729 5.3953119826 -0.1799929106 H 2.9548008336 -4.1218686525 1.5556737268 H 2.6082582346 -1.6679187069 -1.9702568562 H 1.5847491178 4.3240688224 1.6699938297 H 1.3471451978 3.2296496488 -2.4759580821 H -5.1246831666 -0.2891266858 1.5476216451 H -2.5876699639 -1.6803029602 -1.7105600109 C 0.7722075666 -1.1368997026 0.1421132738 C -0.6368845227 -1.2587992046 0.3167572883 C 1.4503517655 0.0611468896 0.0343734221 C 0.6879672221 1.2709807374 -0.0363365385 C -1.3274807830 -0.0182671296 0.2014933176 C -0.7012805182 1.2602811266 0.0131236110 N 1.3231412209 -2.4199601380 0.2512526845 C 0.2877499500 -3.3657836642 0.5956921505 C -0.9429551221 -2.6399007034 0.6880863477 C 2.8566165555 0.4312241073 0.1641189793 N 1.6128495596 2.3133258801 -0.0337286191 C 2.9064009682 1.8602178763 0.0805378904 C -1.7889991873 2.2438919825 0.0993776080 N -2.7394930278 0.1443370830 0.2406295489 C -2.9974125069 1.4903336120 0.1601166344 C 0.2883770273 -4.7444331205 0.6003212608 C -2.1036003213 -3.3716084725 1.0923154599 C -0.8869559145 -5.4342803017 0.9654662619 C -2.0496459056 -4.7223271259 1.2752835207 C 4.0378866181 -0.1728773867 0.6493952133 C 5.2592856686 0.5419807665 0.6043202888 C 5.2801487836 1.9151914068 0.2221997694 C 4.0673543103 2.5639897994 -0.0053573294 C -1.8128003020 3.6813234769 -0.0169708475 C -4.2697233923 2.0846305065 0.0309373761 C -4.2648439331 3.5037949305 -0.0366219465 C -3.0957258485 4.3117654443 -0.0042822347 C -3.6831072361 -0.8531739201 -0.0075690275 C 2.6229219146 -2.8415234777 -0.1244453126 C 1.4098548101 3.6624109196 -0.3505565756 C 3.3870311600 -3.6902404287 0.6705243072 C 4.6630097411 -4.1204976205 0.1973219937 C 5.2286851656 -3.6597220967 -0.9757387697 C 4.4223623457 -2.8522551060 -1.7635727662 C 3.1875487784 -2.3751021227 -1.3467634099 C 1.3548413563 4.6294032540 0.6665692683 C 1.0973157847 5.9465845295 0.3567646805 C 0.8998268232 6.2621754889 -0.9888202925 C 0.8711421862 5.3110849439 -2.0074297714 C 1.1850504836 4.0069325671 -1.6987085614 C -4.8987744230 -0.8976247591 0.7245549121 C -5.8381092540 -1.8229666421 0.3338600789 C -5.6481937553 -2.7547404482 -0.7055581275 C -4.4451279170 -2.6280811482 -1.4595138524 C -3.4850653714 -1.6801896779 -1.1236526767 H 4.7330550069 -2.5556449308 -2.7652928330 C 6.5650549090 -4.2041531275 -1.2095204284 C 7.0102396526 -5.0536416409 -0.1884533054 C 7.4098644467 -3.8969282309 -2.2908296585 C 8.6330728359 -4.4388472775 -2.3150042504 C 9.1014381375 -5.2575413966 -1.2739108922 C 8.2566930864 -5.5901733975 -0.1917715169 S 5.7314602124 -5.2046271349 1.1288275202 O 5.2384099107 -6.5605849790 1.2191065273 H 7.0627692373 -3.1923714307 -3.0846010842 H 9.3268303429 -4.2530124461 -3.1907201431 H 10.0432960827 -5.6946385402 -1.3866427330 H 8.5752459010 -6.1763581665 0.7047646417 O 6.1336445985 -4.5759969083 2.3838244584 H -4.2049555144 -3.2401709500 -2.3363489322 C -6.7912404838 -3.6498258167 -0.9446787997 C -7.8018214953 -3.5239703673 0.0340609130 C -6.9697242005 -4.6474247987 -1.9292183360 C -8.1608108998 -5.3502558716 -2.0078224119 C -9.1580379452 -5.2222751832 -1.0198219789 C -8.9953933392 -4.2376496619 -0.0188776116 H -6.2562632826 -4.7837131122 -2.7486341223 H -8.2785324479 -6.0869681153 -2.8296413648 H -10.0216652824 -5.8458219270 -1.1526936379 H -9.7562046780 -4.1500595098 0.7254331961 S -7.5380145466 -2.1073836445 1.0830693080 O -8.5018823839 -1.0522747961 0.6861302925 O -7.4424629527 -2.4233701540 2.5095153208 H 0.5740515614 5.5665269305 -3.0541142828 C 0.6153583175 7.7134307107 -1.1210935590 C 0.6040805741 8.4192399404 0.0910263799 C 0.2868012645 8.4444338306 -2.2960600638 C -0.1126860488 9.7784254566 -2.2288112207 C -0.1322416265 10.4935261925 -0.9815978409 C 0.2159948392 9.7720244830 0.1872995488 S 1.1564973434 7.3505374540 1.4334636083 H 0.2985666701 7.9506809449 -3.2586813934 H -0.5290440537 10.2422534610 -3.1424984887 H -0.4615217015 11.5286355067 -0.9572654330 H 0.3257659529 10.3144765012 1.1770473662 O 2.5410460377 7.7151660751 1.7612322225 O 0.2037693051 7.1791292689 2.5448938320 $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 1.2184253022 -5.2986619336 0.5066747464 2 H -3.0353177861 -2.8295813192 1.2758406827 3 H -0.9395180869 -6.5365830254 1.0205711668 4 H -2.9619718189 -5.3468067361 1.5126808280 5 H 4.0748345112 -1.1894342408 0.9369916061 6 H 6.1609127748 0.0341643379 0.8275311019 7 H 6.2084362898 2.4423921898 0.1608525706 8 H 4.0370429992 3.6345013886 -0.2364011721 9 H -0.9245459903 4.2760056610 -0.0582142471 10 H -5.2298309812 1.5459347922 0.1707448454 11 H -5.2085221981 4.0663231699 -0.0167215044 12 H -3.1567008729 5.3953119826 -0.1799929106 13 H 2.9548008336 -4.1218686525 1.5556737268 14 H 2.6082582346 -1.6679187069 -1.9702568562 15 H 1.5847491178 4.3240688224 1.6699938297 16 H 1.3471451978 3.2296496488 -2.4759580821 17 H -5.1246831666 -0.2891266858 1.5476216451 18 H -2.5876699639 -1.6803029602 -1.7105600109 19 C 0.7722075666 -1.1368997026 0.1421132738 20 C -0.6368845227 -1.2587992046 0.3167572883 21 C 1.4503517655 0.0611468896 0.0343734221 22 C 0.6879672221 1.2709807374 -0.0363365385 23 C -1.3274807830 -0.0182671296 0.2014933176 24 C -0.7012805182 1.2602811266 0.0131236110 25 N 1.3231412209 -2.4199601380 0.2512526845 26 C 0.2877499500 -3.3657836642 0.5956921505 27 C -0.9429551221 -2.6399007034 0.6880863477 28 C 2.8566165555 0.4312241073 0.1641189793 29 N 1.6128495596 2.3133258801 -0.0337286191 30 C 2.9064009682 1.8602178763 0.0805378904 31 C -1.7889991873 2.2438919825 0.0993776080 32 N -2.7394930278 0.1443370830 0.2406295489 33 C -2.9974125069 1.4903336120 0.1601166344 34 C 0.2883770273 -4.7444331205 0.6003212608 35 C -2.1036003213 -3.3716084725 1.0923154599 36 C -0.8869559145 -5.4342803017 0.9654662619 37 C -2.0496459056 -4.7223271259 1.2752835207 38 C 4.0378866181 -0.1728773867 0.6493952133 39 C 5.2592856686 0.5419807665 0.6043202888 40 C 5.2801487836 1.9151914068 0.2221997694 41 C 4.0673543103 2.5639897994 -0.0053573294 42 C -1.8128003020 3.6813234769 -0.0169708475 43 C -4.2697233923 2.0846305065 0.0309373761 44 C -4.2648439331 3.5037949305 -0.0366219465 45 C -3.0957258485 4.3117654443 -0.0042822347 46 C -3.6831072361 -0.8531739201 -0.0075690275 47 C 2.6229219146 -2.8415234777 -0.1244453126 48 C 1.4098548101 3.6624109196 -0.3505565756 49 C 3.3870311600 -3.6902404287 0.6705243072 50 C 4.6630097411 -4.1204976205 0.1973219937 51 C 5.2286851656 -3.6597220967 -0.9757387697 52 C 4.4223623457 -2.8522551060 -1.7635727662 53 C 3.1875487784 -2.3751021227 -1.3467634099 54 C 1.3548413563 4.6294032540 0.6665692683 55 C 1.0973157847 5.9465845295 0.3567646805 56 C 0.8998268232 6.2621754889 -0.9888202925 57 C 0.8711421862 5.3110849439 -2.0074297714 58 C 1.1850504836 4.0069325671 -1.6987085614 59 C -4.8987744230 -0.8976247591 0.7245549121 60 C -5.8381092540 -1.8229666421 0.3338600789 61 C -5.6481937553 -2.7547404482 -0.7055581275 62 C -4.4451279170 -2.6280811482 -1.4595138524 63 C -3.4850653714 -1.6801896779 -1.1236526767 64 H 4.7330550069 -2.5556449308 -2.7652928330 65 C 6.5650549090 -4.2041531275 -1.2095204284 66 C 7.0102396526 -5.0536416409 -0.1884533054 67 C 7.4098644467 -3.8969282309 -2.2908296585 68 C 8.6330728359 -4.4388472775 -2.3150042504 69 C 9.1014381375 -5.2575413966 -1.2739108922 70 C 8.2566930864 -5.5901733975 -0.1917715169 71 S 5.7314602124 -5.2046271349 1.1288275202 72 O 5.2384099107 -6.5605849790 1.2191065273 73 H 7.0627692373 -3.1923714307 -3.0846010842 74 H 9.3268303429 -4.2530124461 -3.1907201431 75 H 10.0432960827 -5.6946385402 -1.3866427330 76 H 8.5752459010 -6.1763581665 0.7047646417 77 O 6.1336445985 -4.5759969083 2.3838244584 78 H -4.2049555144 -3.2401709500 -2.3363489322 79 C -6.7912404838 -3.6498258167 -0.9446787997 80 C -7.8018214953 -3.5239703673 0.0340609130 81 C -6.9697242005 -4.6474247987 -1.9292183360 82 C -8.1608108998 -5.3502558716 -2.0078224119 83 C -9.1580379452 -5.2222751832 -1.0198219789 84 C -8.9953933392 -4.2376496619 -0.0188776116 85 H -6.2562632826 -4.7837131122 -2.7486341223 86 H -8.2785324479 -6.0869681153 -2.8296413648 87 H -10.0216652824 -5.8458219270 -1.1526936379 88 H -9.7562046780 -4.1500595098 0.7254331961 89 S -7.5380145466 -2.1073836445 1.0830693080 90 O -8.5018823839 -1.0522747961 0.6861302925 91 O -7.4424629527 -2.4233701540 2.5095153208 92 H 0.5740515614 5.5665269305 -3.0541142828 93 C 0.6153583175 7.7134307107 -1.1210935590 94 C 0.6040805741 8.4192399404 0.0910263799 95 C 0.2868012645 8.4444338306 -2.2960600638 96 C -0.1126860488 9.7784254566 -2.2288112207 97 C -0.1322416265 10.4935261925 -0.9815978409 98 C 0.2159948392 9.7720244830 0.1872995488 99 S 1.1564973434 7.3505374540 1.4334636083 100 H 0.2985666701 7.9506809449 -3.2586813934 101 H -0.5290440537 10.2422534610 -3.1424984887 102 H -0.4615217015 11.5286355067 -0.9572654330 103 H 0.3257659529 10.3144765012 1.1770473662 104 O 2.5410460377 7.7151660751 1.7612322225 105 O 0.2037693051 7.1791292689 2.5448938320 ---------------------------------------------------------------- Nuclear Repulsion Energy = 11235.50950701 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 6601 surface tesserae and discard 10997 interior tesserae Molecular Surface Area = 899.700 Angst**2 A cutoff of 1.0D-11 yielded 17976 shell pairs There are 205258 function pairs Smallest overlap matrix eigenvalue = 1.33E-04 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000382 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 -4136.2213407276 2.45e-02 2 -4111.7977823297 2.48e-03 3 -4111.0503051631 3.59e-03 4 -4112.6888938984 3.78e-04 5 -4112.7083227216 1.63e-04 6 -4112.7123508228 5.25e-05 7 -4112.7128008632 1.32e-05 8 -4112.7128315151 4.37e-06 9 -4112.7128358017 1.75e-06 10 -4112.7128366646 6.81e-07 11 -4112.7128368237 3.36e-07 12 -4112.7128368564 1.30e-07 13 -4112.7128368656 3.76e-08 14 -4112.7128368640 2.21e-08 15 -4112.7128368595 6.99e-09 Convergence criterion met --------------------------------------- SCF time: CPU 5118.22s wall 422.00s ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.06482358 hartree = -40.67741351 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 = -0.06482358 hartree = -40.67741351 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -4112.71283686 Solute Internal Energy (H0) = -4112.64801327 Total Free Energy (H0 + V/2 + non-elec) = -4112.71283686 hartree = -2580766.25663261 kcal/mol *********************************************************** SCF energy in the final basis set = -4112.7128368595 Total energy in the final basis set = -4112.7128368595 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 0.006131 0.000165 2 0 80 0.002860 0.000109 3 0 80 0.001941 0.000074 4 0 80 0.001314 0.000056 5 0 80 0.001028 0.000063 6 0 80 0.000435 0.000025 7 1 79 0.000172 0.000013 8 8 72 0.000063 0.000005 9 21 59 0.000020 0.000002 10 30 50 0.000006 0.000001 11 42 38 0.000002 0.000000 12 63 17 0.000001 0.000000 13 78 2 0.000000 0.000000 14 80 0 0.000000 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 3.4352 Total energy for state 1: -4112.58659500 au Multiplicity: Singlet Trans. Mom.: -1.5036 X -0.0525 Y -0.3016 Z Strength : 0.1981495523 D( 254) --> V( 2) amplitude = 0.4895 D( 255) --> V( 1) amplitude = -0.5005 D( 255) --> V( 2) amplitude = 0.5486 Excited state 2: excitation energy (eV) = 3.4439 Total energy for state 2: -4112.58627687 au Multiplicity: Singlet Trans. Mom.: -1.1851 X -1.0820 Y -0.1178 Z Strength : 0.2184520615 D( 254) --> V( 2) amplitude = 0.3928 D( 255) --> V( 1) amplitude = 0.7526 D( 255) --> V( 2) amplitude = 0.3287 Excited state 3: excitation energy (eV) = 3.5355 Total energy for state 3: -4112.58291010 au Multiplicity: Singlet Trans. Mom.: 2.0852 X -1.0146 Y -0.3147 Z Strength : 0.4743800275 D( 253) --> V( 3) amplitude = 0.2912 D( 254) --> V( 3) amplitude = 0.7004 D( 255) --> V( 3) amplitude = -0.4945 Excited state 4: excitation energy (eV) = 3.6308 Total energy for state 4: -4112.57940775 au Multiplicity: Singlet Trans. Mom.: -0.2102 X -0.6569 Y -0.1840 Z Strength : 0.0453238085 D( 254) --> V( 2) amplitude = 0.5010 D( 254) --> V( 7) amplitude = -0.2945 D( 255) --> V( 2) amplitude = -0.4224 D( 255) --> V( 3) amplitude = -0.4697 D( 255) --> V( 8) amplitude = 0.2526 Excited state 5: excitation energy (eV) = 3.6903 Total energy for state 5: -4112.57721927 au Multiplicity: Singlet Trans. Mom.: 0.3616 X -0.3884 Y -0.0013 Z Strength : 0.0254581385 D( 254) --> V( 1) amplitude = 0.9325 Excited state 6: excitation energy (eV) = 3.7493 Total energy for state 6: -4112.57505102 au Multiplicity: Singlet Trans. Mom.: -1.0349 X -1.0811 Y 0.0141 Z Strength : 0.2057578570 D( 254) --> V( 2) amplitude = 0.3922 D( 254) --> V( 3) amplitude = 0.4031 D( 255) --> V( 2) amplitude = -0.4537 D( 255) --> V( 3) amplitude = 0.5921 Excited state 7: excitation energy (eV) = 3.9021 Total energy for state 7: -4112.56943881 au Multiplicity: Singlet Trans. Mom.: -0.2163 X -0.6925 Y -0.0694 Z Strength : 0.0507813483 D( 253) --> V( 3) amplitude = 0.2289 D( 254) --> V( 4) amplitude = -0.2556 D( 254) --> V( 5) amplitude = -0.2224 D( 254) --> V( 6) amplitude = 0.2408 D( 254) --> V( 8) amplitude = 0.3272 D( 255) --> V( 2) amplitude = 0.2627 D( 255) --> V( 5) amplitude = -0.2195 D( 255) --> V( 7) amplitude = 0.5198 Excited state 8: excitation energy (eV) = 3.9980 Total energy for state 8: -4112.56591273 au Multiplicity: Singlet Trans. Mom.: -0.5543 X 0.0405 Y -0.0360 Z Strength : 0.0303838909 D( 254) --> V( 7) amplitude = 0.2686 D( 255) --> V( 3) amplitude = -0.2230 D( 255) --> V( 4) amplitude = 0.7098 D( 255) --> V( 6) amplitude = -0.2322 D( 255) --> V( 8) amplitude = -0.2981 Excited state 9: excitation energy (eV) = 4.0779 Total energy for state 9: -4112.56297826 au Multiplicity: Singlet Trans. Mom.: -1.1405 X 0.9459 Y -0.0446 Z Strength : 0.2195364423 D( 253) --> V( 5) amplitude = -0.2615 D( 254) --> V( 5) amplitude = 0.3990 D( 254) --> V( 6) amplitude = 0.4643 D( 255) --> V( 5) amplitude = 0.5075 Excited state 10: excitation energy (eV) = 4.0891 Total energy for state 10: -4112.56256546 au Multiplicity: Singlet Trans. Mom.: 0.2254 X -0.9358 Y -0.0393 Z Strength : 0.0929664372 D( 254) --> V( 5) amplitude = 0.4164 D( 254) --> V( 6) amplitude = -0.3184 D( 255) --> V( 4) amplitude = 0.4177 D( 255) --> V( 5) amplitude = -0.2225 D( 255) --> V( 6) amplitude = 0.4695 Excited state 11: excitation energy (eV) = 4.1783 Total energy for state 11: -4112.55928625 au Multiplicity: Singlet Trans. Mom.: -0.4284 X -2.3778 Y 0.1687 Z Strength : 0.6004626669 D( 250) --> V( 1) amplitude = -0.4090 D( 254) --> V( 5) amplitude = 0.2693 D( 254) --> V( 7) amplitude = 0.2680 D( 255) --> V( 7) amplitude = 0.4553 Excited state 12: excitation energy (eV) = 4.2325 Total energy for state 12: -4112.55729631 au Multiplicity: Singlet Trans. Mom.: 1.2374 X 0.4734 Y -0.2201 Z Strength : 0.1870304327 D( 250) --> V( 1) amplitude = 0.3935 D( 252) --> V( 3) amplitude = 0.4201 D( 253) --> V( 3) amplitude = 0.4634 D( 254) --> V( 3) amplitude = -0.2738 Excited state 13: excitation energy (eV) = 4.2553 Total energy for state 13: -4112.55645879 au Multiplicity: Singlet Trans. Mom.: -0.8778 X 0.1014 Y 0.1130 Z Strength : 0.0827280595 D( 250) --> V( 1) amplitude = 0.4429 D( 252) --> V( 3) amplitude = -0.2854 D( 253) --> V( 3) amplitude = -0.3776 D( 254) --> V( 3) amplitude = 0.2381 D( 255) --> V( 7) amplitude = 0.3208 Excited state 14: excitation energy (eV) = 4.2810 Total energy for state 14: -4112.55551450 au Multiplicity: Singlet Trans. Mom.: 1.2285 X 0.1901 Y 0.2497 Z Strength : 0.1686207221 D( 248) --> V( 2) amplitude = -0.2404 D( 251) --> V( 2) amplitude = 0.2646 D( 252) --> V( 2) amplitude = -0.3449 D( 253) --> V( 2) amplitude = 0.5518 D( 254) --> V( 2) amplitude = 0.2614 D( 254) --> V( 7) amplitude = 0.2536 Excited state 15: excitation energy (eV) = 4.3124 Total energy for state 15: -4112.55435782 au Multiplicity: Singlet Trans. Mom.: -1.1749 X -0.4823 Y 0.1095 Z Strength : 0.1716898307 D( 254) --> V( 4) amplitude = 0.7325 D( 254) --> V( 7) amplitude = -0.2981 D( 255) --> V( 6) amplitude = -0.2890 Excited state 16: excitation energy (eV) = 4.3346 Total energy for state 16: -4112.55354212 au Multiplicity: Singlet Trans. Mom.: 0.5461 X -0.9615 Y 0.0206 Z Strength : 0.1298979616 D( 253) --> V( 2) amplitude = -0.2143 D( 254) --> V( 4) amplitude = 0.3644 D( 254) --> V( 5) amplitude = -0.2246 D( 254) --> V( 6) amplitude = 0.3976 D( 254) --> V( 7) amplitude = 0.2319 D( 255) --> V( 6) amplitude = 0.5956 Excited state 17: excitation energy (eV) = 4.3842 Total energy for state 17: -4112.55172174 au Multiplicity: Singlet Trans. Mom.: -0.4593 X 0.4607 Y -0.0609 Z Strength : 0.0458454886 D( 251) --> V( 1) amplitude = -0.3142 D( 253) --> V( 1) amplitude = 0.6274 D( 255) --> V( 5) amplitude = -0.3149 D( 255) --> V( 8) amplitude = -0.2248 Excited state 18: excitation energy (eV) = 4.4010 Total energy for state 18: -4112.55110480 au Multiplicity: Singlet Trans. Mom.: 0.7976 X -0.2722 Y 0.0888 Z Strength : 0.0774349670 D( 253) --> V( 1) amplitude = 0.4670 D( 254) --> V( 5) amplitude = -0.2545 D( 254) --> V( 6) amplitude = -0.2646 D( 255) --> V( 5) amplitude = 0.4695 D( 255) --> V( 8) amplitude = 0.3083 Excited state 19: excitation energy (eV) = 4.4917 Total energy for state 19: -4112.54776977 au Multiplicity: Singlet Trans. Mom.: 1.2227 X -1.4325 Y 0.1306 Z Strength : 0.3922267288 D( 254) --> V( 7) amplitude = 0.4092 D( 255) --> V( 6) amplitude = -0.2819 D( 255) --> V( 7) amplitude = -0.2183 D( 255) --> V( 8) amplitude = 0.4575 D( 255) --> V( 11) amplitude = -0.2358 Excited state 20: excitation energy (eV) = 4.5351 Total energy for state 20: -4112.54617382 au Multiplicity: Singlet Trans. Mom.: 0.7354 X 2.1791 Y -0.2699 Z Strength : 0.5957779792 D( 254) --> V( 7) amplitude = -0.2577 D( 254) --> V( 8) amplitude = 0.5672 D( 255) --> V( 7) amplitude = -0.2634 D( 255) --> V( 8) amplitude = -0.3523 Excited state 21: excitation energy (eV) = 4.5786 Total energy for state 21: -4112.54457512 au Multiplicity: Singlet Trans. Mom.: -1.0519 X -0.7904 Y 0.1253 Z Strength : 0.1959627594 D( 248) --> V( 2) amplitude = 0.4330 D( 249) --> V( 2) amplitude = 0.2248 D( 253) --> V( 2) amplitude = 0.3266 D( 254) --> V( 8) amplitude = -0.2495 D( 255) --> V( 11) amplitude = -0.2451 Excited state 22: excitation energy (eV) = 4.6326 Total energy for state 22: -4112.54259236 au Multiplicity: Singlet Trans. Mom.: -1.5532 X -0.6754 Y -0.0591 Z Strength : 0.3259680335 D( 247) --> V( 3) amplitude = 0.3751 D( 251) --> V( 3) amplitude = -0.3500 D( 253) --> V( 3) amplitude = 0.3280 D( 253) --> V( 7) amplitude = 0.2327 D( 254) --> V( 8) amplitude = -0.2548 Excited state 23: excitation energy (eV) = 4.6878 Total energy for state 23: -4112.54056297 au Multiplicity: Singlet Trans. Mom.: 0.5635 X 0.4695 Y -0.1752 Z Strength : 0.0653147518 D( 246) --> V( 1) amplitude = 0.4678 D( 250) --> V( 4) amplitude = -0.2963 D( 254) --> V( 8) amplitude = 0.2488 D( 255) --> V( 11) amplitude = 0.3641 Excited state 24: excitation energy (eV) = 4.6931 Total energy for state 24: -4112.54036849 au Multiplicity: Singlet Trans. Mom.: 0.1680 X -0.9795 Y -0.0413 Z Strength : 0.1137491590 D( 246) --> V( 1) amplitude = 0.4697 D( 250) --> V( 4) amplitude = -0.2940 D( 255) --> V( 11) amplitude = -0.4077 Excited state 25: excitation energy (eV) = 4.7267 Total energy for state 25: -4112.53913542 au Multiplicity: Singlet Trans. Mom.: 0.3484 X -0.2214 Y -0.1671 Z Strength : 0.0229688320 D( 245) --> V( 3) amplitude = -0.3779 D( 251) --> V( 3) amplitude = 0.3934 D( 252) --> V( 6) amplitude = -0.3245 D( 253) --> V( 6) amplitude = -0.2975 D( 254) --> V( 6) amplitude = 0.2603 Excited state 26: excitation energy (eV) = 4.7610 Total energy for state 26: -4112.53787366 au Multiplicity: Singlet Trans. Mom.: 1.6232 X -0.1329 Y -0.0529 Z Strength : 0.3097200295 D( 254) --> V( 11) amplitude = 0.5231 Excited state 27: excitation energy (eV) = 4.7805 Total energy for state 27: -4112.53715505 au Multiplicity: Singlet Trans. Mom.: 0.3014 X -0.0708 Y -0.0652 Z Strength : 0.0117236183 D( 244) --> V( 2) amplitude = 0.3650 D( 245) --> V( 2) amplitude = -0.2307 D( 247) --> V( 2) amplitude = 0.2191 D( 248) --> V( 2) amplitude = 0.3276 D( 253) --> V( 2) amplitude = 0.2506 D( 255) --> V( 11) amplitude = 0.3149 Excited state 28: excitation energy (eV) = 4.8010 Total energy for state 28: -4112.53640197 au Multiplicity: Singlet Trans. Mom.: -1.2376 X 0.2987 Y -0.0762 Z Strength : 0.1913504341 D( 248) --> V( 1) amplitude = 0.4939 D( 249) --> V( 1) amplitude = -0.2458 D( 251) --> V( 1) amplitude = 0.4393 D( 252) --> V( 1) amplitude = -0.4134 Excited state 29: excitation energy (eV) = 4.8563 Total energy for state 29: -4112.53437124 au Multiplicity: Singlet Trans. Mom.: -0.3541 X 0.4261 Y 0.1026 Z Strength : 0.0377660119 D( 248) --> V( 2) amplitude = 0.2435 D( 249) --> V( 2) amplitude = 0.3783 D( 252) --> V( 2) amplitude = -0.3322 D( 253) --> V( 7) amplitude = 0.3779 D( 254) --> V( 11) amplitude = 0.3324 D( 255) --> V( 11) amplitude = -0.2202 Excited state 30: excitation energy (eV) = 4.8779 Total energy for state 30: -4112.53357728 au Multiplicity: Singlet Trans. Mom.: -0.2944 X -0.3130 Y -0.0736 Z Strength : 0.0227120485 D( 243) --> V( 2) amplitude = -0.3185 D( 244) --> V( 2) amplitude = -0.2845 D( 253) --> V( 7) amplitude = 0.3621 D( 254) --> V( 11) amplitude = 0.3236 Excited state 31: excitation energy (eV) = 4.9454 Total energy for state 31: -4112.53109502 au Multiplicity: Singlet Trans. Mom.: 0.2822 X -0.9124 Y 0.3740 Z Strength : 0.1274554153 D( 241) --> V( 1) amplitude = 0.3162 D( 246) --> V( 1) amplitude = -0.2795 D( 253) --> V( 4) amplitude = 0.3555 D( 253) --> V( 8) amplitude = -0.2211 D( 255) --> V( 11) amplitude = 0.2154 Excited state 32: excitation energy (eV) = 4.9667 Total energy for state 32: -4112.53031359 au Multiplicity: Singlet Trans. Mom.: 0.1790 X -0.0863 Y 0.2227 Z Strength : 0.0108429859 D( 241) --> V( 1) amplitude = 0.4264 D( 246) --> V( 1) amplitude = -0.2728 D( 250) --> V( 4) amplitude = -0.2251 D( 250) --> V( 9) amplitude = -0.2790 D( 253) --> V( 4) amplitude = -0.2438 Excited state 33: excitation energy (eV) = 4.9898 Total energy for state 33: -4112.52946460 au Multiplicity: Singlet Trans. Mom.: 0.2429 X 0.4665 Y 0.1117 Z Strength : 0.0353483210 D( 247) --> V( 2) amplitude = 0.2287 D( 247) --> V( 3) amplitude = 0.3938 D( 249) --> V( 2) amplitude = -0.2497 D( 249) --> V( 3) amplitude = 0.2138 D( 251) --> V( 3) amplitude = 0.2453 D( 252) --> V( 2) amplitude = 0.2448 D( 253) --> V( 6) amplitude = 0.2154 Excited state 34: excitation energy (eV) = 5.0404 Total energy for state 34: -4112.52760502 au Multiplicity: Singlet Trans. Mom.: -0.0507 X 0.5210 Y -0.0856 Z Strength : 0.0347375256 D( 242) --> V( 3) amplitude = 0.2197 D( 247) --> V( 3) amplitude = 0.3528 D( 251) --> V( 3) amplitude = 0.2868 D( 253) --> V( 4) amplitude = 0.3652 D( 253) --> V( 7) amplitude = -0.2462 Excited state 35: excitation energy (eV) = 5.0669 Total energy for state 35: -4112.52663199 au Multiplicity: Singlet Trans. Mom.: 0.3358 X 0.3679 Y -0.1992 Z Strength : 0.0357218134 D( 242) --> V( 3) amplitude = -0.6085 D( 247) --> V( 3) amplitude = 0.4355 D( 247) --> V( 12) amplitude = 0.2310 D( 252) --> V( 12) amplitude = -0.2188 Excited state 36: excitation energy (eV) = 5.0951 Total energy for state 36: -4112.52559551 au Multiplicity: Singlet Trans. Mom.: -0.4541 X 0.4752 Y -0.1690 Z Strength : 0.0574965827 D( 242) --> V( 3) amplitude = -0.2125 D( 245) --> V( 3) amplitude = -0.2309 D( 251) --> V( 3) amplitude = -0.2387 D( 251) --> V( 4) amplitude = -0.2171 D( 253) --> V( 4) amplitude = 0.3759 D( 253) --> V( 6) amplitude = 0.2643 D( 253) --> V( 8) amplitude = 0.3456 Excited state 37: excitation energy (eV) = 5.1677 Total energy for state 37: -4112.52292563 au Multiplicity: Singlet Trans. Mom.: 0.7170 X 0.0265 Y 0.0178 Z Strength : 0.0652208938 D( 245) --> V( 3) amplitude = 0.2134 D( 253) --> V( 6) amplitude = -0.2154 D( 253) --> V( 8) amplitude = 0.2659 D( 253) --> V( 11) amplitude = -0.2152 D( 255) --> V( 14) amplitude = 0.2139 Excited state 38: excitation energy (eV) = 5.2131 Total energy for state 38: -4112.52126014 au Multiplicity: Singlet Trans. Mom.: 1.2094 X 0.3300 Y 0.0067 Z Strength : 0.2007185033 D( 243) --> V( 2) amplitude = -0.2584 D( 245) --> V( 3) amplitude = 0.2343 D( 253) --> V( 5) amplitude = 0.4480 D( 253) --> V( 8) amplitude = 0.2567 Excited state 39: excitation energy (eV) = 5.2526 Total energy for state 39: -4112.51980733 au Multiplicity: Singlet Trans. Mom.: 0.0324 X 0.8201 Y 0.0298 Z Strength : 0.0867887916 D( 253) --> V( 6) amplitude = 0.3287 D( 253) --> V( 7) amplitude = 0.3028 Excited state 40: excitation energy (eV) = 5.2894 Total energy for state 40: -4112.51845514 au Multiplicity: Singlet Trans. Mom.: -0.3849 X 0.4035 Y -0.2583 Z Strength : 0.0489473810 D( 237) --> V( 2) amplitude = -0.2786 D( 251) --> V( 1) amplitude = 0.3232 D( 252) --> V( 1) amplitude = 0.2973 D( 255) --> V( 13) amplitude = 0.2632 Excited state 41: excitation energy (eV) = 5.3003 Total energy for state 41: -4112.51805358 au Multiplicity: Singlet Trans. Mom.: -0.1007 X -0.8274 Y 0.1558 Z Strength : 0.0933714529 D( 251) --> V( 1) amplitude = 0.3612 D( 252) --> V( 1) amplitude = 0.2922 D( 252) --> V( 3) amplitude = -0.2698 Excited state 42: excitation energy (eV) = 5.3101 Total energy for state 42: -4112.51769352 au Multiplicity: Singlet Trans. Mom.: -0.0758 X 0.7515 Y 0.1352 Z Strength : 0.0765868386 D( 237) --> V( 2) amplitude = 0.7327 D( 238) --> V( 2) amplitude = -0.2553 Excited state 43: excitation energy (eV) = 5.3476 Total energy for state 43: -4112.51631644 au Multiplicity: Singlet Trans. Mom.: -0.3986 X 0.1389 Y 0.0690 Z Strength : 0.0239689919 D( 234) --> V( 1) amplitude = -0.2162 D( 251) --> V( 2) amplitude = 0.2232 D( 251) --> V( 7) amplitude = -0.2485 D( 252) --> V( 1) amplitude = 0.2305 D( 252) --> V( 3) amplitude = 0.2589 D( 255) --> V( 9) amplitude = 0.2150 Excited state 44: excitation energy (eV) = 5.3613 Total energy for state 44: -4112.51581452 au Multiplicity: Singlet Trans. Mom.: 0.4416 X -0.5393 Y 0.0617 Z Strength : 0.0643242358 D( 234) --> V( 1) amplitude = 0.3441 D( 235) --> V( 1) amplitude = -0.3329 D( 249) --> V( 1) amplitude = -0.3653 D( 250) --> V( 1) amplitude = -0.2213 D( 252) --> V( 1) amplitude = 0.3834 Excited state 45: excitation energy (eV) = 5.3686 Total energy for state 45: -4112.51554275 au Multiplicity: Singlet Trans. Mom.: 0.4533 X 0.4701 Y 0.0011 Z Strength : 0.0560919814 D( 234) --> V( 1) amplitude = -0.3507 D( 235) --> V( 1) amplitude = 0.3471 D( 236) --> V( 3) amplitude = 0.3482 D( 249) --> V( 2) amplitude = 0.3251 D( 250) --> V( 2) amplitude = 0.2284 D( 252) --> V( 2) amplitude = 0.2269 Excited state 46: excitation energy (eV) = 5.3733 Total energy for state 46: -4112.51537012 au Multiplicity: Singlet Trans. Mom.: -0.0383 X 0.5513 Y 0.0265 Z Strength : 0.0402920559 D( 236) --> V( 3) amplitude = -0.6471 D( 249) --> V( 3) amplitude = 0.2411 Excited state 47: excitation energy (eV) = 5.3845 Total energy for state 47: -4112.51496015 au Multiplicity: Singlet Trans. Mom.: -0.3366 X 0.3398 Y 0.0368 Z Strength : 0.0303599114 D( 235) --> V( 1) amplitude = -0.2152 D( 236) --> V( 3) amplitude = 0.3618 D( 249) --> V( 1) amplitude = 0.4359 D( 250) --> V( 1) amplitude = 0.2313 D( 251) --> V( 4) amplitude = -0.2323 Excited state 48: excitation energy (eV) = 5.4005 Total energy for state 48: -4112.51437267 au Multiplicity: Singlet Trans. Mom.: 0.1699 X 1.3226 Y 0.2712 Z Strength : 0.2450020878 D( 237) --> V( 2) amplitude = -0.2935 D( 254) --> V( 10) amplitude = 0.3096 D( 254) --> V( 13) amplitude = -0.2885 Excited state 49: excitation energy (eV) = 5.4106 Total energy for state 49: -4112.51400058 au Multiplicity: Singlet Trans. Mom.: 0.3918 X 0.7372 Y 0.1509 Z Strength : 0.0954065061 D( 248) --> V( 4) amplitude = 0.2610 D( 249) --> V( 1) amplitude = 0.3485 D( 251) --> V( 2) amplitude = 0.2458 D( 251) --> V( 4) amplitude = 0.2142 D( 252) --> V( 4) amplitude = -0.2134 Excited state 50: excitation energy (eV) = 5.4306 Total energy for state 50: -4112.51326762 au Multiplicity: Singlet Trans. Mom.: 0.2771 X 0.7879 Y 0.0811 Z Strength : 0.0936816303 D( 252) --> V( 3) amplitude = -0.3079 D( 252) --> V( 4) amplitude = 0.2210 D( 255) --> V( 9) amplitude = 0.3840 Excited state 51: excitation energy (eV) = 5.4458 Total energy for state 51: -4112.51270904 au Multiplicity: Singlet Trans. Mom.: -0.7990 X 0.2662 Y -0.1739 Z Strength : 0.0986566750 D( 251) --> V( 2) amplitude = -0.2698 D( 251) --> V( 6) amplitude = 0.2410 D( 255) --> V( 9) amplitude = 0.5309 Excited state 52: excitation energy (eV) = 5.4696 Total energy for state 52: -4112.51183306 au Multiplicity: Singlet Trans. Mom.: -0.9181 X 0.2446 Y 0.2937 Z Strength : 0.1325240443 D( 236) --> V( 3) amplitude = 0.2175 D( 245) --> V( 3) amplitude = -0.2492 D( 249) --> V( 6) amplitude = 0.2339 D( 251) --> V( 6) amplitude = 0.3947 D( 254) --> V( 14) amplitude = 0.2193 D( 255) --> V( 9) amplitude = -0.2714 Excited state 53: excitation energy (eV) = 5.5071 Total energy for state 53: -4112.51045596 au Multiplicity: Singlet Trans. Mom.: 0.8031 X 0.0106 Y 0.1082 Z Strength : 0.0886171110 D( 249) --> V( 3) amplitude = 0.4016 D( 250) --> V( 3) amplitude = 0.2695 D( 251) --> V( 3) amplitude = -0.2217 D( 251) --> V( 4) amplitude = 0.2206 D( 253) --> V( 8) amplitude = -0.2602 D( 255) --> V( 14) amplitude = 0.2453 Excited state 54: excitation energy (eV) = 5.5151 Total energy for state 54: -4112.51015901 au Multiplicity: Singlet Trans. Mom.: -0.5143 X 0.0864 Y -0.0811 Z Strength : 0.0376417984 D( 251) --> V( 2) amplitude = 0.4976 D( 253) --> V( 11) amplitude = -0.2132 Excited state 55: excitation energy (eV) = 5.5370 Total energy for state 55: -4112.50935635 au Multiplicity: Singlet Trans. Mom.: -1.0384 X 2.2273 Y -0.3768 Z Strength : 0.8384787711 D( 241) --> V( 1) amplitude = 0.3449 D( 246) --> V( 1) amplitude = 0.3924 D( 248) --> V( 4) amplitude = 0.2643 D( 250) --> V( 4) amplitude = 0.3751 D( 254) --> V( 9) amplitude = 0.2449 Excited state 56: excitation energy (eV) = 5.5681 Total energy for state 56: -4112.50821332 au Multiplicity: Singlet Trans. Mom.: -0.6825 X -0.1584 Y 0.1817 Z Strength : 0.0714653074 D( 247) --> V( 5) amplitude = 0.2893 D( 249) --> V( 5) amplitude = -0.2333 D( 252) --> V( 5) amplitude = 0.3633 D( 252) --> V( 6) amplitude = 0.2222 D( 252) --> V( 7) amplitude = -0.2475 D( 253) --> V( 5) amplitude = 0.2377 D( 255) --> V( 10) amplitude = 0.3537 Excited state 57: excitation energy (eV) = 5.5928 Total energy for state 57: -4112.50730593 au Multiplicity: Singlet Trans. Mom.: -0.5933 X -0.6819 Y -0.1614 Z Strength : 0.1155166836 D( 248) --> V( 5) amplitude = 0.2604 D( 249) --> V( 5) amplitude = 0.2577 D( 254) --> V( 10) amplitude = -0.2617 D( 255) --> V( 10) amplitude = 0.5088 Excited state 58: excitation energy (eV) = 5.6082 Total energy for state 58: -4112.50674028 au Multiplicity: Singlet Trans. Mom.: 0.4143 X -0.3679 Y 0.0571 Z Strength : 0.0426319320 D( 249) --> V( 5) amplitude = -0.2226 D( 254) --> V( 9) amplitude = 0.6426 D( 254) --> V( 10) amplitude = -0.2672 Excited state 59: excitation energy (eV) = 5.6174 Total energy for state 59: -4112.50640259 au Multiplicity: Singlet Trans. Mom.: 0.2509 X 0.1862 Y 0.2686 Z Strength : 0.0233660060 D( 254) --> V( 13) amplitude = 0.2622 D( 255) --> V( 13) amplitude = 0.2290 D( 255) --> V( 14) amplitude = -0.2319 Excited state 60: excitation energy (eV) = 5.6314 Total energy for state 60: -4112.50588629 au Multiplicity: Singlet Trans. Mom.: -0.3091 X -0.1697 Y -0.1895 Z Strength : 0.0221119046 D( 247) --> V( 6) amplitude = 0.2137 D( 252) --> V( 7) amplitude = 0.3705 D( 255) --> V( 13) amplitude = 0.2878 Excited state 61: excitation energy (eV) = 5.6519 Total energy for state 61: -4112.50513313 au Multiplicity: Singlet Trans. Mom.: -0.2257 X -0.6848 Y 0.0394 Z Strength : 0.0721970965 D( 247) --> V( 2) amplitude = -0.2497 D( 248) --> V( 5) amplitude = 0.2236 D( 249) --> V( 5) amplitude = 0.2569 D( 252) --> V( 7) amplitude = -0.2943 D( 254) --> V( 9) amplitude = 0.2768 D( 254) --> V( 10) amplitude = 0.3395 Excited state 62: excitation energy (eV) = 5.6623 Total energy for state 62: -4112.50475067 au Multiplicity: Singlet Trans. Mom.: 1.4426 X 0.4558 Y -0.2587 Z Strength : 0.3267859167 D( 242) --> V( 3) amplitude = -0.2165 D( 247) --> V( 6) amplitude = 0.2579 D( 252) --> V( 7) amplitude = -0.2215 D( 253) --> V( 11) amplitude = 0.2237 D( 254) --> V( 10) amplitude = -0.2243 D( 255) --> V( 12) amplitude = -0.2276 D( 255) --> V( 14) amplitude = 0.2937 Excited state 63: excitation energy (eV) = 5.6736 Total energy for state 63: -4112.50433716 au Multiplicity: Singlet Trans. Mom.: -0.7598 X -0.0671 Y 0.6105 Z Strength : 0.1326713146 D( 242) --> V( 3) amplitude = 0.2227 D( 247) --> V( 6) amplitude = -0.3557 D( 252) --> V( 5) amplitude = -0.2270 D( 254) --> V( 13) amplitude = 0.3833 D( 254) --> V( 14) amplitude = -0.2198 Excited state 64: excitation energy (eV) = 5.7381 Total energy for state 64: -4112.50196537 au Multiplicity: Singlet Trans. Mom.: -0.8156 X 0.2874 Y 0.0606 Z Strength : 0.1056424491 D( 247) --> V( 5) amplitude = 0.2531 D( 249) --> V( 7) amplitude = -0.2238 D( 251) --> V( 8) amplitude = 0.2437 D( 253) --> V( 11) amplitude = 0.2661 D( 254) --> V( 10) amplitude = 0.2401 Excited state 65: excitation energy (eV) = 5.7499 Total energy for state 65: -4112.50153360 au Multiplicity: Singlet Trans. Mom.: 0.2026 X -0.6991 Y 0.0176 Z Strength : 0.0746801219 D( 247) --> V( 6) amplitude = 0.2677 D( 248) --> V( 1) amplitude = 0.2182 D( 254) --> V( 13) amplitude = 0.2241 Excited state 66: excitation energy (eV) = 5.7609 Total energy for state 66: -4112.50112730 au Multiplicity: Singlet Trans. Mom.: -0.5001 X 0.4109 Y -0.6368 Z Strength : 0.1163654267 D( 234) --> V( 1) amplitude = -0.2160 D( 241) --> V( 1) amplitude = -0.2530 D( 246) --> V( 4) amplitude = -0.2540 D( 248) --> V( 1) amplitude = 0.4594 D( 249) --> V( 1) amplitude = 0.2471 D( 251) --> V( 1) amplitude = -0.2483 D( 252) --> V( 1) amplitude = 0.2276 Excited state 67: excitation energy (eV) = 5.7866 Total energy for state 67: -4112.50018223 au Multiplicity: Singlet Trans. Mom.: 0.3316 X 0.0655 Y 0.1791 Z Strength : 0.0207471491 D( 247) --> V( 2) amplitude = 0.2130 D( 254) --> V( 14) amplitude = -0.2423 D( 255) --> V( 12) amplitude = 0.4842 D( 255) --> V( 16) amplitude = 0.2453 Excited state 68: excitation energy (eV) = 5.7973 Total energy for state 68: -4112.49978837 au Multiplicity: Singlet Trans. Mom.: -0.4955 X 0.5904 Y 0.3419 Z Strength : 0.1009846875 D( 241) --> V( 1) amplitude = 0.2238 D( 246) --> V( 4) amplitude = 0.2699 D( 247) --> V( 2) amplitude = -0.2771 D( 254) --> V( 12) amplitude = 0.3435 Excited state 69: excitation energy (eV) = 5.8117 Total energy for state 69: -4112.49926087 au Multiplicity: Singlet Trans. Mom.: -0.4038 X 0.1100 Y -0.4880 Z Strength : 0.0588534480 D( 241) --> V( 1) amplitude = -0.2411 D( 246) --> V( 4) amplitude = -0.2577 D( 248) --> V( 1) amplitude = -0.2734 D( 254) --> V( 12) amplitude = 0.2836 Excited state 70: excitation energy (eV) = 5.8225 Total energy for state 70: -4112.49886383 au Multiplicity: Singlet Trans. Mom.: -0.0699 X -0.2949 Y -0.3572 Z Strength : 0.0313050088 D( 247) --> V( 2) amplitude = 0.3647 D( 252) --> V( 2) amplitude = -0.2183 D( 255) --> V( 12) amplitude = -0.2943 Excited state 71: excitation energy (eV) = 5.8608 Total energy for state 71: -4112.49745671 au Multiplicity: Singlet Trans. Mom.: -0.2218 X 0.2433 Y -0.2171 Z Strength : 0.0223273039 D( 249) --> V( 7) amplitude = -0.2999 D( 251) --> V( 5) amplitude = 0.2185 D( 251) --> V( 8) amplitude = -0.2954 D( 252) --> V( 8) amplitude = 0.2886 D( 255) --> V( 12) amplitude = 0.2652 Excited state 72: excitation energy (eV) = 5.8914 Total energy for state 72: -4112.49633123 au Multiplicity: Singlet Trans. Mom.: 0.0950 X -0.7886 Y 0.0754 Z Strength : 0.0918867415 D( 249) --> V( 7) amplitude = 0.2137 D( 250) --> V( 7) amplitude = 0.2208 D( 251) --> V( 7) amplitude = -0.2406 D( 254) --> V( 12) amplitude = 0.3745 D( 255) --> V( 12) amplitude = 0.3117 Excited state 73: excitation energy (eV) = 5.8930 Total energy for state 73: -4112.49627434 au Multiplicity: Singlet Trans. Mom.: 0.2536 X -0.5540 Y -0.3532 Z Strength : 0.0716223380 D( 232) --> V( 2) amplitude = -0.2635 D( 233) --> V( 2) amplitude = 0.3120 D( 243) --> V( 2) amplitude = -0.2583 D( 243) --> V( 5) amplitude = 0.2847 D( 244) --> V( 5) amplitude = 0.2304 D( 254) --> V( 16) amplitude = 0.2197 Excited state 74: excitation energy (eV) = 5.9116 Total energy for state 74: -4112.49558864 au Multiplicity: Singlet Trans. Mom.: -1.1521 X 0.3019 Y 0.0563 Z Strength : 0.2059109163 D( 249) --> V( 7) amplitude = 0.3411 D( 249) --> V( 8) amplitude = 0.2394 D( 254) --> V( 16) amplitude = 0.3069 D( 255) --> V( 16) amplitude = 0.2618 Excited state 75: excitation energy (eV) = 5.9257 Total energy for state 75: -4112.49507244 au Multiplicity: Singlet Trans. Mom.: 0.1322 X 0.3627 Y -0.3391 Z Strength : 0.0383245808 D( 249) --> V( 7) amplitude = 0.2613 D( 250) --> V( 3) amplitude = -0.2342 D( 255) --> V( 12) amplitude = 0.3103 Excited state 76: excitation energy (eV) = 5.9476 Total energy for state 76: -4112.49426590 au Multiplicity: Singlet Trans. Mom.: -0.1791 X 0.2308 Y -0.1887 Z Strength : 0.0176229220 D( 251) --> V( 4) amplitude = -0.3109 D( 255) --> V( 14) amplitude = -0.3214 D( 255) --> V( 15) amplitude = 0.4883 Excited state 77: excitation energy (eV) = 5.9562 Total energy for state 77: -4112.49395152 au Multiplicity: Singlet Trans. Mom.: -0.0441 X 0.1841 Y -0.1720 Z Strength : 0.0095431566 D( 248) --> V( 2) amplitude = 0.2251 D( 249) --> V( 3) amplitude = -0.2950 D( 250) --> V( 2) amplitude = 0.3720 D( 250) --> V( 3) amplitude = 0.4204 D( 250) --> V( 8) amplitude = -0.3252 Excited state 78: excitation energy (eV) = 5.9632 Total energy for state 78: -4112.49369374 au Multiplicity: Singlet Trans. Mom.: 0.0750 X -0.1012 Y 0.1812 Z Strength : 0.0071137450 D( 248) --> V( 3) amplitude = 0.2233 D( 250) --> V( 2) amplitude = 0.2744 D( 254) --> V( 17) amplitude = 0.2330 Excited state 79: excitation energy (eV) = 5.9799 Total energy for state 79: -4112.49308008 au Multiplicity: Singlet Trans. Mom.: 0.2300 X 0.1090 Y -0.0226 Z Strength : 0.0095620254 D( 248) --> V( 3) amplitude = 0.4472 D( 248) --> V( 7) amplitude = 0.2148 D( 251) --> V( 7) amplitude = -0.2321 D( 255) --> V( 15) amplitude = 0.2724 Excited state 80: excitation energy (eV) = 5.9947 Total energy for state 80: -4112.49253705 au Multiplicity: Singlet Trans. Mom.: 0.3222 X -0.1735 Y 0.0953 Z Strength : 0.0209998628 D( 249) --> V( 6) amplitude = 0.2289 D( 251) --> V( 4) amplitude = 0.2781 D( 252) --> V( 4) amplitude = 0.2123 D( 252) --> V( 7) amplitude = -0.2301 D( 255) --> V( 15) amplitude = 0.3298 D( 255) --> V( 16) amplitude = -0.3008 --------------------------------------------------- SETman timing summary (seconds) CPU time 57525.17s System time 0.09s Wall time 7689.47s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1362 -89.1317 -89.1299 -19.2091 -19.2070 -19.2059 -19.2051 -19.2034 -19.2032 -14.4483 -14.4461 -14.4425 -10.3041 -10.3015 -10.2978 -10.2926 -10.2922 -10.2880 -10.2878 -10.2838 -10.2832 -10.2828 -10.2822 -10.2810 -10.2810 -10.2807 -10.2801 -10.2791 -10.2790 -10.2746 -10.2735 -10.2719 -10.2716 -10.2699 -10.2691 -10.2672 -10.2662 -10.2661 -10.2655 -10.2636 -10.2622 -10.2617 -10.2613 -10.2610 -10.2595 -10.2575 -10.2573 -10.2561 -10.2559 -10.2544 -10.2540 -10.2539 -10.2535 -10.2535 -10.2535 -10.2517 -10.2498 -10.2487 -10.2484 -10.2466 -10.2430 -10.2421 -10.2396 -10.2385 -10.2381 -10.2377 -10.2346 -10.2339 -10.2330 -10.2312 -10.2311 -10.2266 -8.2002 -8.1958 -8.1947 -6.1544 -6.1539 -6.1535 -6.1500 -6.1493 -6.1492 -6.1490 -6.1481 -6.1480 -1.1904 -1.1834 -1.1782 -1.0828 -1.0805 -1.0767 -1.0767 -1.0720 -1.0636 -0.9838 -0.9811 -0.9753 -0.9494 -0.9455 -0.9439 -0.9236 -0.9228 -0.9173 -0.9106 -0.8904 -0.8862 -0.8800 -0.8674 -0.8638 -0.8554 -0.8501 -0.8487 -0.8399 -0.8385 -0.8366 -0.8235 -0.8200 -0.8160 -0.8114 -0.8061 -0.8049 -0.7906 -0.7775 -0.7747 -0.7722 -0.7668 -0.7653 -0.7326 -0.7317 -0.7266 -0.7074 -0.7042 -0.6987 -0.6859 -0.6824 -0.6795 -0.6770 -0.6758 -0.6732 -0.6714 -0.6679 -0.6659 -0.6597 -0.6504 -0.6471 -0.6353 -0.6339 -0.6220 -0.6046 -0.6035 -0.6016 -0.6004 -0.5992 -0.5982 -0.5769 -0.5744 -0.5727 -0.5723 -0.5686 -0.5652 -0.5634 -0.5560 -0.5536 -0.5518 -0.5463 -0.5450 -0.5391 -0.5368 -0.5343 -0.5322 -0.5319 -0.5312 -0.5269 -0.5244 -0.5217 -0.5189 -0.5177 -0.5167 -0.5148 -0.5126 -0.5108 -0.5097 -0.5085 -0.5051 -0.5045 -0.5011 -0.5000 -0.4983 -0.4940 -0.4912 -0.4887 -0.4820 -0.4796 -0.4783 -0.4758 -0.4739 -0.4734 -0.4691 -0.4685 -0.4674 -0.4560 -0.4543 -0.4538 -0.4519 -0.4485 -0.4443 -0.4439 -0.4423 -0.4360 -0.4320 -0.4289 -0.4249 -0.4232 -0.4218 -0.4213 -0.4206 -0.4185 -0.4133 -0.4085 -0.4050 -0.4025 -0.4017 -0.4008 -0.3987 -0.3965 -0.3961 -0.3947 -0.3933 -0.3913 -0.3878 -0.3854 -0.3831 -0.3772 -0.3659 -0.3637 -0.3621 -0.3576 -0.3563 -0.3519 -0.3478 -0.3456 -0.3415 -0.3379 -0.3353 -0.3303 -0.3297 -0.3288 -0.3079 -0.3031 -0.3020 -0.3007 -0.2963 -0.2919 -0.2736 -0.2470 -0.2444 -- Virtual -- -0.0333 -0.0307 -0.0285 -0.0059 -0.0031 -0.0010 0.0062 0.0109 0.0243 0.0263 0.0298 0.0335 0.0479 0.0520 0.0534 0.0640 0.0653 0.0695 0.0891 0.0918 0.0991 0.1005 0.1008 0.1016 0.1081 0.1086 0.1219 0.1227 0.1284 0.1335 0.1395 0.1429 0.1528 0.1575 0.1585 0.1592 0.1627 0.1651 0.1742 0.1760 0.1769 0.1812 0.1883 0.1922 0.1937 0.1954 0.1988 0.2007 0.2052 0.2059 0.2080 0.2132 0.2144 0.2151 0.2155 0.2169 0.2185 0.2191 0.2216 0.2219 0.2225 0.2251 0.2270 0.2325 0.2334 0.2365 0.2397 0.2426 0.2431 0.2450 0.2483 0.2538 0.2559 0.2574 0.2595 0.2619 0.2636 0.2665 0.2696 0.2712 0.2765 0.2809 0.2823 0.2835 0.2862 0.2934 0.2959 0.2983 0.3002 0.3020 0.3068 0.3120 0.3159 0.3181 0.3199 0.3227 0.3236 0.3267 0.3319 0.3386 0.3411 0.3435 0.3509 0.3527 0.3551 0.3570 0.3586 0.3615 0.3674 0.3712 0.3737 0.3776 0.3797 0.3849 0.3908 0.3925 0.3956 0.3978 0.4009 0.4026 0.4113 0.4139 0.4159 0.4165 0.4223 0.4248 0.4286 0.4335 0.4357 0.4419 0.4457 0.4462 0.4560 0.4588 0.4593 0.4672 0.4699 0.4736 0.4758 0.4782 0.4964 0.4986 0.5000 0.5023 0.5140 0.5178 0.5251 0.5261 0.5303 0.5335 0.5374 0.5404 0.5431 0.5454 0.5463 0.5506 0.5578 0.5638 0.5656 0.5678 0.5706 0.5713 0.5734 0.5737 0.5784 0.5799 0.5808 0.5818 0.5844 0.5881 0.5889 0.5899 0.5930 0.5950 0.5970 0.5975 0.5986 0.6011 0.6016 0.6041 0.6057 0.6075 0.6097 0.6105 0.6122 0.6136 0.6158 0.6172 0.6185 0.6213 0.6239 0.6256 0.6266 0.6296 0.6323 0.6325 0.6342 0.6364 0.6385 0.6418 0.6430 0.6443 0.6456 0.6476 0.6479 0.6499 0.6523 0.6530 0.6560 0.6574 0.6593 0.6599 0.6625 0.6646 0.6666 0.6677 0.6689 0.6703 0.6733 0.6752 0.6763 0.6782 0.6796 0.6805 0.6809 0.6828 0.6838 0.6860 0.6891 0.6937 0.6944 0.6974 0.7001 0.7016 0.7037 0.7074 0.7110 0.7181 0.7225 0.7312 0.7331 0.7359 0.7372 0.7398 0.7430 0.7469 0.7531 0.7541 0.7565 0.7658 0.7689 0.7738 0.7770 0.7851 0.7870 0.7945 0.7962 0.8013 0.8049 0.8090 0.8098 0.8128 0.8146 0.8169 0.8264 0.8285 0.8320 0.8342 0.8385 0.8391 0.8402 0.8421 0.8438 0.8445 0.8522 0.8534 0.8553 0.8582 0.8609 0.8661 0.8666 0.8701 0.8731 0.8739 0.8756 0.8776 0.8780 0.8840 0.8851 0.8872 0.8884 0.8899 0.8911 0.8923 0.8931 0.8944 0.8954 0.8983 0.9000 0.9011 0.9061 0.9073 0.9083 0.9131 0.9166 0.9182 0.9220 0.9254 0.9273 0.9283 0.9300 0.9317 0.9360 0.9383 0.9407 0.9419 0.9429 0.9467 0.9490 0.9496 0.9532 0.9556 0.9587 0.9613 0.9654 0.9685 0.9708 0.9713 0.9735 0.9752 0.9768 0.9791 0.9835 0.9868 0.9888 0.9902 0.9949 0.9970 0.9996 1.0034 1.0088 1.0161 1.0177 1.0212 1.0267 1.0298 1.0313 1.0347 1.0376 1.0409 1.0440 1.0478 1.0491 1.0516 1.0533 1.0569 1.0599 1.0634 1.0648 1.0660 1.0692 1.0709 1.0714 1.0761 1.0793 1.0813 1.0831 1.0855 1.0878 1.0913 1.0931 1.0970 1.1061 1.1125 1.1155 1.1222 1.1304 1.1332 1.1391 1.1406 1.1468 1.1557 1.1569 1.1638 1.1640 1.1690 1.1711 1.1732 1.1742 1.1797 1.1824 1.1837 1.1878 1.1912 1.1953 1.2006 1.2030 1.2078 1.2147 1.2154 1.2213 1.2229 1.2293 1.2333 1.2356 1.2373 1.2470 1.2493 1.2530 1.2551 1.2558 1.2587 1.2618 1.2695 1.2723 1.2731 1.2762 1.2781 1.2855 1.2893 1.2917 1.2976 1.2999 1.3009 1.3068 1.3079 1.3097 1.3119 1.3138 1.3200 1.3218 1.3232 1.3272 1.3304 1.3349 1.3389 1.3453 1.3474 1.3559 1.3588 1.3602 1.3697 1.3735 1.3752 1.3807 1.3824 1.3875 1.3904 1.3964 1.4068 1.4081 1.4140 1.4184 1.4213 1.4279 1.4332 1.4343 1.4375 1.4391 1.4455 1.4488 1.4500 1.4547 1.4674 1.4687 1.4748 1.4777 1.4823 1.4889 1.4936 1.4949 1.4976 1.5001 1.5019 1.5030 1.5071 1.5113 1.5130 1.5187 1.5213 1.5231 1.5250 1.5275 1.5318 1.5331 1.5349 1.5393 1.5442 1.5458 1.5471 1.5520 1.5540 1.5587 1.5626 1.5655 1.5707 1.5748 1.5807 1.5819 1.5927 1.5957 1.6002 1.6060 1.6109 1.6127 1.6296 1.6356 1.6377 1.6415 1.6468 1.6496 1.6569 1.6642 1.6729 1.6792 1.6940 1.7011 1.7060 1.7178 1.7207 1.7244 1.7311 1.7327 1.7403 1.7436 1.7473 1.7514 1.7600 1.7705 1.7772 1.7785 1.7826 1.7851 1.7920 1.7936 1.7985 1.8032 1.8042 1.8045 1.8098 1.8135 1.8199 1.8244 1.8270 1.8305 1.8343 1.8365 1.8404 1.8418 1.8466 1.8477 1.8483 1.8502 1.8517 1.8523 1.8546 1.8564 1.8609 1.8616 1.8642 1.8671 1.8700 1.8735 1.8774 1.8785 1.8815 1.8835 1.8865 1.8894 1.8944 1.8990 1.9049 1.9060 1.9101 1.9157 1.9187 1.9223 1.9291 1.9344 1.9425 1.9444 1.9500 1.9544 1.9556 1.9568 1.9604 1.9629 1.9657 1.9673 1.9719 1.9731 1.9756 1.9821 1.9840 1.9924 1.9935 1.9958 2.0003 2.0077 2.0094 2.0153 2.0206 2.0233 2.0279 2.0362 2.0381 2.0390 2.0453 2.0521 2.0567 2.0646 2.0707 2.0735 2.0756 2.0792 2.0829 2.0870 2.0896 2.0927 2.1016 2.1083 2.1098 2.1119 2.1152 2.1196 2.1215 2.1248 2.1292 2.1320 2.1375 2.1378 2.1421 2.1423 2.1476 2.1544 2.1563 2.1591 2.1606 2.1652 2.1665 2.1706 2.1727 2.1781 2.1802 2.1833 2.1864 2.1902 2.1927 2.1978 2.2058 2.2079 2.2166 2.2175 2.2197 2.2208 2.2228 2.2258 2.2295 2.2313 2.2346 2.2381 2.2410 2.2453 2.2487 2.2559 2.2595 2.2629 2.2686 2.2704 2.2722 2.2746 2.2818 2.2852 2.2897 2.2928 2.2973 2.3009 2.3037 2.3064 2.3123 2.3187 2.3211 2.3240 2.3289 2.3312 2.3359 2.3391 2.3412 2.3447 2.3455 2.3488 2.3555 2.3565 2.3584 2.3605 2.3650 2.3726 2.3770 2.3788 2.3831 2.3911 2.3968 2.4031 2.4150 2.4212 2.4329 2.4360 2.4564 2.4579 2.4674 2.4839 2.4933 2.4993 2.5046 2.5120 2.5168 2.5199 2.5288 2.5365 2.5383 2.5483 2.5515 2.5652 2.5708 2.5749 2.5852 2.6020 2.6069 2.6094 2.6147 2.6162 2.6204 2.6243 2.6310 2.6358 2.6375 2.6427 2.6501 2.6545 2.6659 2.6687 2.6730 2.6779 2.6807 2.6872 2.6892 2.6911 2.6974 2.7032 2.7050 2.7095 2.7125 2.7180 2.7193 2.7258 2.7335 2.7353 2.7429 2.7463 2.7480 2.7517 2.7594 2.7630 2.7661 2.7696 2.7727 2.7770 2.7813 2.7867 2.7907 2.7982 2.8008 2.8064 2.8121 2.8136 2.8231 2.8260 2.8286 2.8376 2.8445 2.8492 2.8526 2.8551 2.8593 2.8658 2.8670 2.8710 2.8747 2.8778 2.8851 2.8879 2.8921 2.9074 2.9089 2.9305 2.9403 2.9448 2.9499 2.9601 2.9713 2.9862 2.9976 3.0109 3.0194 3.0272 3.0411 3.0485 3.0778 3.1032 3.1094 3.1227 3.1452 3.2015 3.2161 3.2413 3.2725 3.2812 3.2993 3.3105 3.3176 3.3323 3.3686 3.3914 3.4035 3.4425 3.4546 3.4626 3.4859 3.5046 3.5174 3.6246 3.9507 3.9580 3.9618 3.9768 3.9797 3.9917 4.0476 4.0483 4.0506 4.1199 4.1326 4.1351 4.1375 4.1435 4.1468 4.1514 4.1537 4.1612 4.1635 4.1675 4.1739 4.1753 4.1857 4.1896 4.2032 4.2071 4.2208 4.2247 4.2294 4.2325 4.2417 4.2572 4.2633 4.2678 4.2923 4.2968 4.2998 4.3077 4.3467 4.3648 4.3710 4.3723 4.3772 4.3895 4.3973 4.4070 4.4243 4.4312 4.4436 4.4730 4.4735 4.4813 4.4918 4.5000 4.5156 4.5174 4.5427 4.5473 4.5861 4.6000 4.6582 4.6714 4.7163 4.7389 4.7440 4.7814 4.8377 4.8429 4.8473 4.8673 4.8721 5.0325 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.200128 2 H 0.196996 3 H 0.197750 4 H 0.191763 5 H 0.191565 6 H 0.187971 7 H 0.193972 8 H 0.199546 9 H 0.183150 10 H 0.214935 11 H 0.187141 12 H 0.190772 13 H 0.237745 14 H 0.229068 15 H 0.237929 16 H 0.235637 17 H 0.247068 18 H 0.228886 19 C 0.216265 20 C 0.000323 21 C -0.005170 22 C 0.260399 23 C 0.154569 24 C 0.071467 25 N -0.795386 26 C 0.304831 27 C 0.025835 28 C 0.044716 29 N -0.770229 30 C 0.313078 31 C 0.012830 32 N -0.732159 33 C 0.317820 34 C -0.233104 35 C -0.192139 36 C -0.195487 37 C -0.208306 38 C -0.207567 39 C -0.208876 40 C -0.201627 41 C -0.218569 42 C -0.189679 43 C -0.225535 44 C -0.209252 45 C -0.211450 46 C 0.210547 47 C 0.262836 48 C 0.170622 49 C -0.217032 50 C -0.315841 51 C 0.128017 52 C -0.219276 53 C -0.173207 54 C -0.204252 55 C -0.277929 56 C 0.129633 57 C -0.210156 58 C -0.151136 59 C -0.221212 60 C -0.292738 61 C 0.112064 62 C -0.208317 63 C -0.143538 64 H 0.219141 65 C 0.081991 66 C -0.264340 67 C -0.162483 68 C -0.192900 69 C -0.167589 70 C -0.228655 71 S 1.210480 72 O -0.518522 73 H 0.220154 74 H 0.210135 75 H 0.208981 76 H 0.230594 77 O -0.528785 78 H 0.223705 79 C 0.087631 80 C -0.286264 81 C -0.192566 82 C -0.178182 83 C -0.169247 84 C -0.188579 85 H 0.215249 86 H 0.213273 87 H 0.217264 88 H 0.230783 89 S 1.214364 90 O -0.542398 91 O -0.528138 92 H 0.235929 93 C 0.072665 94 C -0.271371 95 C -0.189791 96 C -0.187650 97 C -0.166654 98 C -0.215664 99 S 1.213745 100 H 0.216624 101 H 0.215954 102 H 0.222142 103 H 0.230262 104 O -0.528434 105 O -0.531561 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -0.0000 Dipole Moment (Debye) X 1.8991 Y -0.2058 Z -20.0710 Tot 20.1617 Quadrupole Moments (Debye-Ang) XX -406.0948 XY 19.0271 YY -370.7632 XZ -11.9199 YZ -10.3671 ZZ -423.1669 Octopole Moments (Debye-Ang^2) XXX 588.8330 XXY -568.5782 XYY -529.9411 YYY 610.6050 XXZ -547.1954 XYZ -6.8107 YYZ -598.1695 XZZ 27.2123 YZZ 8.9938 ZZZ -148.4769 Hexadecapole Moments (Debye-Ang^3) XXXX -49108.3203 XXXY 891.3475 XXYY -15481.6524 XYYY 634.8897 YYYY -45679.7911 XXXZ 108.8329 XXYZ 2190.3882 XYYZ -57.5951 YYYZ -2141.0725 XXZZ -9803.4395 XYZZ 190.9567 YYZZ -9418.4077 XZZZ 290.0467 YZZZ 57.6387 ZZZZ -3781.9922 ----------------------------------------------------------------- Total job time: 8111.69s(wall), 62658.72s(cpu) Tue Jun 21 00:28:43 2022 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************