Running Job 1 of 1 sp.inp qchem sp.inp_297759.0 /scratch/qchem/qchem297759/ 0 /mnt/software/qchem/exe/qcprog.exe_s sp.inp_297759.0 /scratch/qchem/qchem297759/ 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 20:02:20 2022 Host: 0 Scratch files written to /scratch/qchem/qchem297759// 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 1.4289902302 -5.2976791236 0.3905367724 H -3.0126236222 -3.0807727170 0.7844719178 H -0.5662348333 -6.7048712764 0.5039742508 H -2.8108312887 -5.6576994958 0.7904693189 H 4.2131579552 -1.0775857756 0.6693350042 H 6.1342985759 0.2014199744 0.7482077580 H 6.0654589927 2.7719761969 0.4456944735 H 3.7320909573 3.8719551751 0.3596359453 H -1.1837121277 4.1801282142 0.9695134576 H -5.2617964450 1.3646045393 0.8028896664 H -5.3527270496 3.8655860637 1.4530557812 H -3.2907823888 5.2142857457 1.2955877599 H 3.2333758625 -3.9570181431 1.7646913669 H 2.4421278616 -1.9486115713 -1.9417485372 H 1.9234248472 4.8704273047 1.6943664152 H -0.1117326359 2.9709964050 -1.5318847950 H -5.0821419309 -0.9161684688 1.9037726933 H -2.9044347290 -1.0041747488 -1.8883606565 C 0.8246766902 -1.1748843025 0.3896260154 C -0.6391548128 -1.3181378382 0.4856015530 C 1.3820933130 0.1296733638 0.3639962008 C 0.5895802276 1.3249042346 0.5165862483 C -1.4372647342 -0.1550684152 0.5893117307 C -0.8243201151 1.1653991787 0.7118937115 N 1.4094955654 -2.4845218177 0.3492415689 C 0.3299176749 -3.4082472798 0.4979142234 C -0.8917353344 -2.7158598875 0.5759044244 C 2.7898340245 0.6037051410 0.4233032539 N 1.4196114551 2.4822943181 0.5531555684 C 2.7932268318 2.0300294780 0.5043754294 C -1.8924252023 2.1157727024 0.9400077706 N -2.8769523012 0.0337101163 0.6161801115 C -3.1235211144 1.3894820946 0.8434964523 C 0.4513083985 -4.8356963818 0.5415528624 C -2.0571453218 -3.5996618588 0.7450656797 C -0.7085344403 -5.5666645042 0.5195161836 C -1.9626990675 -4.9728473109 0.6907821616 C 4.0695034505 -0.0377976674 0.5650228103 C 5.2161792610 0.7354667504 0.6050253167 C 5.1539359542 2.1280764502 0.4747556787 C 3.9198920888 2.8174808237 0.4300631717 C -1.9899590263 3.4981118062 1.0838491525 C -4.3764005079 1.9466406577 0.9736421599 C -4.4221678314 3.3398958578 1.2294849084 C -3.2474978423 4.1298403433 1.1997410407 C -3.8135177685 -0.9269255362 0.1095815317 C 2.7303178598 -2.8665616191 -0.0563200066 C 1.0261710658 3.7923102081 0.0886245778 C 3.5611266675 -3.6543406206 0.8032467886 C 4.7961386201 -4.0902382510 0.2872281579 C 5.2586822508 -3.6564798440 -1.0039852951 C 4.3850765836 -2.8852679512 -1.8715997811 C 3.1658843817 -2.5203320248 -1.3725316336 C 1.4070382366 4.9666775770 0.7445856013 C 1.0471768134 6.2027208069 0.1906736958 C 0.2641698351 6.2848402129 -0.9483783631 C -0.1161098129 5.0956539889 -1.6810016432 C 0.2485216384 3.9100277506 -1.1379460091 C -4.9144186573 -1.3356371939 0.8743625839 C -5.8306064369 -2.2358028047 0.3129894418 C -5.6820412455 -2.7516460173 -0.9991420274 C -4.5946428016 -2.3390954888 -1.7789569178 C -3.6635620765 -1.4051415235 -1.2363422749 H 4.6990565966 -2.5310368349 -2.8581037556 C 6.7068857925 -3.9063491433 -1.2594234275 C 7.3007664969 -4.5924528782 -0.1264858658 C 7.5192389587 -3.5073359673 -2.3608420101 C 8.8508229430 -3.8807408260 -2.3345640164 C 9.4264763437 -4.5553178115 -1.2215518482 C 8.6674142651 -4.8855289636 -0.1070272475 S 6.0785280496 -5.0591213861 1.0882212166 O 5.8522590920 -6.5457571360 0.9493422217 H 7.1388876545 -3.0158289750 -3.2161280139 H 9.5267414116 -3.5911350054 -3.1614610893 H 10.4465807906 -4.6936620146 -1.2471918640 H 9.0846633263 -5.4814049628 0.6854766544 O 6.4141390785 -4.5134539401 2.4531412789 H -4.4022022590 -2.6752018316 -2.8222106963 C -6.7633244079 -3.7450051297 -1.3843423593 C -7.7580282705 -3.8601736512 -0.3953550604 C -6.9735369848 -4.4445719412 -2.6113330372 C -8.1371486608 -5.1885286871 -2.7556025165 C -9.1151796747 -5.2416529931 -1.7457208641 C -8.9319608284 -4.6000977926 -0.5687939344 H -6.2926571275 -4.3478760601 -3.4530303004 H -8.3105987819 -5.7109518896 -3.6668739335 H -9.9977618260 -5.8496180668 -1.9211814177 H -9.7381607427 -4.5407197521 0.1865527742 S -7.3425694619 -2.9042000228 1.0804206539 O -8.3930901957 -1.8408507999 1.2342934848 O -6.9885796313 -3.8058480762 2.2035289398 H -0.7957460490 5.1318325246 -2.5778876358 C -0.0211440301 7.6719573503 -1.3354857996 C 0.5268711813 8.6220691921 -0.4745820874 C -0.6724016183 8.1597089071 -2.5797877625 C -0.7710444925 9.5282946402 -2.7701969236 C -0.1693260850 10.4576204846 -1.8507401620 C 0.5274573828 10.0273850536 -0.6937385256 S 1.3979538215 7.8235361603 0.8817487194 H -1.1230199372 7.4289313502 -3.2732114970 H -1.2398309191 9.9029646378 -3.6367649511 H -0.2349116729 11.5392917503 -2.1128504903 H 0.9471662842 10.7669368695 -0.0340883616 O 2.8597026172 8.0094762751 0.8740640112 O 0.6409302321 7.9391365089 2.1310185644 $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 1.4289902302 -5.2976791236 0.3905367724 2 H -3.0126236222 -3.0807727170 0.7844719178 3 H -0.5662348333 -6.7048712764 0.5039742508 4 H -2.8108312887 -5.6576994958 0.7904693189 5 H 4.2131579552 -1.0775857756 0.6693350042 6 H 6.1342985759 0.2014199744 0.7482077580 7 H 6.0654589927 2.7719761969 0.4456944735 8 H 3.7320909573 3.8719551751 0.3596359453 9 H -1.1837121277 4.1801282142 0.9695134576 10 H -5.2617964450 1.3646045393 0.8028896664 11 H -5.3527270496 3.8655860637 1.4530557812 12 H -3.2907823888 5.2142857457 1.2955877599 13 H 3.2333758625 -3.9570181431 1.7646913669 14 H 2.4421278616 -1.9486115713 -1.9417485372 15 H 1.9234248472 4.8704273047 1.6943664152 16 H -0.1117326359 2.9709964050 -1.5318847950 17 H -5.0821419309 -0.9161684688 1.9037726933 18 H -2.9044347290 -1.0041747488 -1.8883606565 19 C 0.8246766902 -1.1748843025 0.3896260154 20 C -0.6391548128 -1.3181378382 0.4856015530 21 C 1.3820933130 0.1296733638 0.3639962008 22 C 0.5895802276 1.3249042346 0.5165862483 23 C -1.4372647342 -0.1550684152 0.5893117307 24 C -0.8243201151 1.1653991787 0.7118937115 25 N 1.4094955654 -2.4845218177 0.3492415689 26 C 0.3299176749 -3.4082472798 0.4979142234 27 C -0.8917353344 -2.7158598875 0.5759044244 28 C 2.7898340245 0.6037051410 0.4233032539 29 N 1.4196114551 2.4822943181 0.5531555684 30 C 2.7932268318 2.0300294780 0.5043754294 31 C -1.8924252023 2.1157727024 0.9400077706 32 N -2.8769523012 0.0337101163 0.6161801115 33 C -3.1235211144 1.3894820946 0.8434964523 34 C 0.4513083985 -4.8356963818 0.5415528624 35 C -2.0571453218 -3.5996618588 0.7450656797 36 C -0.7085344403 -5.5666645042 0.5195161836 37 C -1.9626990675 -4.9728473109 0.6907821616 38 C 4.0695034505 -0.0377976674 0.5650228103 39 C 5.2161792610 0.7354667504 0.6050253167 40 C 5.1539359542 2.1280764502 0.4747556787 41 C 3.9198920888 2.8174808237 0.4300631717 42 C -1.9899590263 3.4981118062 1.0838491525 43 C -4.3764005079 1.9466406577 0.9736421599 44 C -4.4221678314 3.3398958578 1.2294849084 45 C -3.2474978423 4.1298403433 1.1997410407 46 C -3.8135177685 -0.9269255362 0.1095815317 47 C 2.7303178598 -2.8665616191 -0.0563200066 48 C 1.0261710658 3.7923102081 0.0886245778 49 C 3.5611266675 -3.6543406206 0.8032467886 50 C 4.7961386201 -4.0902382510 0.2872281579 51 C 5.2586822508 -3.6564798440 -1.0039852951 52 C 4.3850765836 -2.8852679512 -1.8715997811 53 C 3.1658843817 -2.5203320248 -1.3725316336 54 C 1.4070382366 4.9666775770 0.7445856013 55 C 1.0471768134 6.2027208069 0.1906736958 56 C 0.2641698351 6.2848402129 -0.9483783631 57 C -0.1161098129 5.0956539889 -1.6810016432 58 C 0.2485216384 3.9100277506 -1.1379460091 59 C -4.9144186573 -1.3356371939 0.8743625839 60 C -5.8306064369 -2.2358028047 0.3129894418 61 C -5.6820412455 -2.7516460173 -0.9991420274 62 C -4.5946428016 -2.3390954888 -1.7789569178 63 C -3.6635620765 -1.4051415235 -1.2363422749 64 H 4.6990565966 -2.5310368349 -2.8581037556 65 C 6.7068857925 -3.9063491433 -1.2594234275 66 C 7.3007664969 -4.5924528782 -0.1264858658 67 C 7.5192389587 -3.5073359673 -2.3608420101 68 C 8.8508229430 -3.8807408260 -2.3345640164 69 C 9.4264763437 -4.5553178115 -1.2215518482 70 C 8.6674142651 -4.8855289636 -0.1070272475 71 S 6.0785280496 -5.0591213861 1.0882212166 72 O 5.8522590920 -6.5457571360 0.9493422217 73 H 7.1388876545 -3.0158289750 -3.2161280139 74 H 9.5267414116 -3.5911350054 -3.1614610893 75 H 10.4465807906 -4.6936620146 -1.2471918640 76 H 9.0846633263 -5.4814049628 0.6854766544 77 O 6.4141390785 -4.5134539401 2.4531412789 78 H -4.4022022590 -2.6752018316 -2.8222106963 79 C -6.7633244079 -3.7450051297 -1.3843423593 80 C -7.7580282705 -3.8601736512 -0.3953550604 81 C -6.9735369848 -4.4445719412 -2.6113330372 82 C -8.1371486608 -5.1885286871 -2.7556025165 83 C -9.1151796747 -5.2416529931 -1.7457208641 84 C -8.9319608284 -4.6000977926 -0.5687939344 85 H -6.2926571275 -4.3478760601 -3.4530303004 86 H -8.3105987819 -5.7109518896 -3.6668739335 87 H -9.9977618260 -5.8496180668 -1.9211814177 88 H -9.7381607427 -4.5407197521 0.1865527742 89 S -7.3425694619 -2.9042000228 1.0804206539 90 O -8.3930901957 -1.8408507999 1.2342934848 91 O -6.9885796313 -3.8058480762 2.2035289398 92 H -0.7957460490 5.1318325246 -2.5778876358 93 C -0.0211440301 7.6719573503 -1.3354857996 94 C 0.5268711813 8.6220691921 -0.4745820874 95 C -0.6724016183 8.1597089071 -2.5797877625 96 C -0.7710444925 9.5282946402 -2.7701969236 97 C -0.1693260850 10.4576204846 -1.8507401620 98 C 0.5274573828 10.0273850536 -0.6937385256 99 S 1.3979538215 7.8235361603 0.8817487194 100 H -1.1230199372 7.4289313502 -3.2732114970 101 H -1.2398309191 9.9029646378 -3.6367649511 102 H -0.2349116729 11.5392917503 -2.1128504903 103 H 0.9471662842 10.7669368695 -0.0340883616 104 O 2.8597026172 8.0094762751 0.8740640112 105 O 0.6409302321 7.9391365089 2.1310185644 ---------------------------------------------------------------- Nuclear Repulsion Energy = 11103.58082668 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 6700 surface tesserae and discard 10898 interior tesserae Molecular Surface Area = 912.036 Angst**2 A cutoff of 1.0D-11 yielded 17592 shell pairs There are 200061 function pairs Smallest overlap matrix eigenvalue = 1.56E-04 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000294 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 -4134.7941068945 2.39e-02 2 -4111.7470919330 2.50e-03 3 -4110.8640250506 3.74e-03 4 -4112.6657956670 3.86e-04 5 -4112.6856864236 1.72e-04 6 -4112.6901966619 5.50e-05 7 -4112.6906752437 1.44e-05 8 -4112.6907113143 5.04e-06 9 -4112.6907171974 2.09e-06 10 -4112.6907184616 8.27e-07 11 -4112.6907186959 4.19e-07 12 -4112.6907187519 1.38e-07 13 -4112.6907187627 4.83e-08 14 -4112.6907187622 2.82e-08 15 -4112.6907187589 1.08e-08 16 -4112.6907187583 4.39e-09 Convergence criterion met --------------------------------------- SCF time: CPU 5289.58s wall 430.00s ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.06679962 hartree = -41.91739573 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 = -0.06679962 hartree = -41.91739573 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -4112.69071876 Solute Internal Energy (H0) = -4112.62391914 Total Free Energy (H0 + V/2 + non-elec) = -4112.69071876 hartree = -2580752.37731465 kcal/mol *********************************************************** SCF energy in the final basis set = -4112.6907187583 Total energy in the final basis set = -4112.6907187583 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 0.006004 0.000181 2 0 80 0.003135 0.000099 3 0 80 0.002085 0.000077 4 0 80 0.001241 0.000054 5 0 80 0.001004 0.000065 6 0 80 0.000433 0.000027 7 0 80 0.000159 0.000013 8 9 71 0.000056 0.000004 9 22 58 0.000018 0.000001 10 31 49 0.000006 0.000000 11 45 35 0.000002 0.000000 12 67 13 0.000001 0.000000 13 76 4 0.000000 0.000000 14 80 0 0.000000 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 3.3386 Total energy for state 1: -4112.56802915 au Multiplicity: Singlet Trans. Mom.: 1.4765 X -0.9591 Y -0.3025 Z Strength : 0.2610481237 D( 253) --> V( 1) amplitude = -0.2723 D( 254) --> V( 1) amplitude = 0.7926 D( 255) --> V( 1) amplitude = -0.4115 Excited state 2: excitation energy (eV) = 3.4679 Total energy for state 2: -4112.56327631 au Multiplicity: Singlet Trans. Mom.: 0.6175 X -1.6141 Y 0.5417 Z Strength : 0.2786876827 D( 253) --> V( 2) amplitude = 0.2231 D( 254) --> V( 2) amplitude = 0.5545 D( 255) --> V( 2) amplitude = 0.4986 D( 255) --> V( 3) amplitude = 0.4513 Excited state 3: excitation energy (eV) = 3.4883 Total energy for state 3: -4112.56252491 au Multiplicity: Singlet Trans. Mom.: 1.3623 X 1.7275 Y 0.0254 Z Strength : 0.4137176570 D( 253) --> V( 3) amplitude = -0.2204 D( 254) --> V( 2) amplitude = -0.3188 D( 255) --> V( 2) amplitude = -0.3343 D( 255) --> V( 3) amplitude = 0.7652 Excited state 4: excitation energy (eV) = 3.5274 Total energy for state 4: -4112.56108787 au Multiplicity: Singlet Trans. Mom.: 0.5769 X -0.0495 Y -0.1945 Z Strength : 0.0322486415 D( 254) --> V( 1) amplitude = 0.4313 D( 255) --> V( 1) amplitude = 0.7696 Excited state 5: excitation energy (eV) = 3.6381 Total energy for state 5: -4112.55702102 au Multiplicity: Singlet Trans. Mom.: 0.5974 X -0.3944 Y 0.1822 Z Strength : 0.0486379782 D( 254) --> V( 2) amplitude = -0.3917 D( 254) --> V( 3) amplitude = -0.3267 D( 254) --> V( 8) amplitude = 0.2446 D( 255) --> V( 1) amplitude = 0.3519 D( 255) --> V( 2) amplitude = 0.5634 D( 255) --> V( 7) amplitude = 0.2620 Excited state 6: excitation energy (eV) = 3.7494 Total energy for state 6: -4112.55293119 au Multiplicity: Singlet Trans. Mom.: 0.0502 X -0.7957 Y -0.1023 Z Strength : 0.0593517522 D( 254) --> V( 2) amplitude = -0.3258 D( 254) --> V( 3) amplitude = 0.8354 D( 255) --> V( 2) amplitude = 0.3164 Excited state 7: excitation energy (eV) = 3.8307 Total energy for state 7: -4112.54994149 au Multiplicity: Singlet Trans. Mom.: -0.7651 X -0.4305 Y 0.1426 Z Strength : 0.0742430335 D( 254) --> V( 2) amplitude = 0.3409 D( 254) --> V( 3) amplitude = 0.2127 D( 254) --> V( 4) amplitude = -0.2470 D( 254) --> V( 7) amplitude = -0.2705 D( 255) --> V( 4) amplitude = 0.4110 D( 255) --> V( 5) amplitude = 0.2823 D( 255) --> V( 7) amplitude = 0.2343 D( 255) --> V( 8) amplitude = 0.3068 Excited state 8: excitation energy (eV) = 3.9418 Total energy for state 8: -4112.54585977 au Multiplicity: Singlet Trans. Mom.: 0.3765 X 0.1602 Y -0.0814 Z Strength : 0.0168050539 D( 250) --> V( 1) amplitude = 0.2338 D( 252) --> V( 1) amplitude = -0.4234 D( 253) --> V( 1) amplitude = -0.2197 D( 254) --> V( 4) amplitude = 0.5333 D( 255) --> V( 7) amplitude = 0.2556 Excited state 9: excitation energy (eV) = 3.9754 Total energy for state 9: -4112.54462405 au Multiplicity: Singlet Trans. Mom.: -1.1846 X 0.8847 Y 0.1582 Z Strength : 0.2153579948 D( 250) --> V( 1) amplitude = -0.2559 D( 252) --> V( 1) amplitude = 0.4948 D( 253) --> V( 1) amplitude = 0.2906 D( 254) --> V( 1) amplitude = 0.2583 D( 254) --> V( 4) amplitude = 0.3961 D( 254) --> V( 8) amplitude = 0.2272 D( 255) --> V( 5) amplitude = -0.2527 Excited state 10: excitation energy (eV) = 4.0271 Total energy for state 10: -4112.54272599 au Multiplicity: Singlet Trans. Mom.: -1.3026 X 0.9528 Y 0.0410 Z Strength : 0.2571460309 D( 254) --> V( 4) amplitude = 0.3972 D( 255) --> V( 5) amplitude = 0.7027 Excited state 11: excitation energy (eV) = 4.1051 Total energy for state 11: -4112.53985975 au Multiplicity: Singlet Trans. Mom.: -1.3533 X -0.5417 Y -0.0893 Z Strength : 0.2145150755 D( 254) --> V( 5) amplitude = -0.3364 D( 254) --> V( 6) amplitude = 0.3827 D( 254) --> V( 7) amplitude = 0.2434 D( 255) --> V( 4) amplitude = 0.3822 D( 255) --> V( 6) amplitude = 0.4362 Excited state 12: excitation energy (eV) = 4.1793 Total energy for state 12: -4112.53713280 au Multiplicity: Singlet Trans. Mom.: -0.4423 X -1.6604 Y 0.3745 Z Strength : 0.3166849926 D( 251) --> V( 2) amplitude = 0.4116 D( 252) --> V( 2) amplitude = -0.4224 D( 253) --> V( 2) amplitude = 0.5303 D( 254) --> V( 2) amplitude = -0.2552 D( 255) --> V( 2) amplitude = -0.2268 Excited state 13: excitation energy (eV) = 4.2564 Total energy for state 13: -4112.53429876 au Multiplicity: Singlet Trans. Mom.: -0.7374 X 1.3823 Y -0.0088 Z Strength : 0.2559761697 D( 254) --> V( 4) amplitude = 0.2302 D( 254) --> V( 7) amplitude = 0.2360 D( 255) --> V( 4) amplitude = 0.6383 D( 255) --> V( 6) amplitude = -0.4842 Excited state 14: excitation energy (eV) = 4.2603 Total energy for state 14: -4112.53415693 au Multiplicity: Singlet Trans. Mom.: -1.2569 X -0.4311 Y 0.0539 Z Strength : 0.1845812444 D( 254) --> V( 5) amplitude = -0.4366 D( 254) --> V( 7) amplitude = -0.3439 D( 254) --> V( 8) amplitude = -0.2273 D( 255) --> V( 5) amplitude = -0.2703 D( 255) --> V( 8) amplitude = 0.5165 Excited state 15: excitation energy (eV) = 4.3371 Total energy for state 15: -4112.53133331 au Multiplicity: Singlet Trans. Mom.: -0.5868 X 0.1419 Y -0.2078 Z Strength : 0.0433153042 D( 247) --> V( 3) amplitude = 0.3836 D( 248) --> V( 3) amplitude = -0.2521 D( 251) --> V( 3) amplitude = -0.3245 D( 253) --> V( 3) amplitude = 0.4651 D( 254) --> V( 5) amplitude = 0.3308 D( 254) --> V( 6) amplitude = 0.3061 D( 255) --> V( 3) amplitude = 0.2219 Excited state 16: excitation energy (eV) = 4.3577 Total energy for state 16: -4112.53057640 au Multiplicity: Singlet Trans. Mom.: 1.2713 X 0.9054 Y 0.2973 Z Strength : 0.2695164677 D( 247) --> V( 3) amplitude = -0.2126 D( 253) --> V( 3) amplitude = -0.2800 D( 254) --> V( 5) amplitude = 0.3887 D( 254) --> V( 6) amplitude = 0.4536 D( 255) --> V( 7) amplitude = -0.3741 Excited state 17: excitation energy (eV) = 4.4265 Total energy for state 17: -4112.52804658 au Multiplicity: Singlet Trans. Mom.: -0.5623 X 1.7122 Y 0.2117 Z Strength : 0.3570698611 D( 250) --> V( 1) amplitude = 0.3924 D( 253) --> V( 1) amplitude = 0.3437 D( 254) --> V( 6) amplitude = 0.3334 D( 254) --> V( 7) amplitude = 0.2452 D( 255) --> V( 6) amplitude = -0.2279 D( 255) --> V( 8) amplitude = 0.2866 Excited state 18: excitation energy (eV) = 4.4309 Total energy for state 18: -4112.52788757 au Multiplicity: Singlet Trans. Mom.: 0.2933 X -1.4048 Y 0.0265 Z Strength : 0.2236417668 D( 250) --> V( 1) amplitude = 0.4432 D( 253) --> V( 1) amplitude = 0.5151 D( 254) --> V( 5) amplitude = 0.2346 D( 254) --> V( 8) amplitude = -0.2631 D( 255) --> V( 6) amplitude = 0.2322 D( 255) --> V( 8) amplitude = -0.2840 Excited state 19: excitation energy (eV) = 4.5032 Total energy for state 19: -4112.52522825 au Multiplicity: Singlet Trans. Mom.: 2.0915 X 0.2298 Y -0.0862 Z Strength : 0.4892728698 D( 250) --> V( 1) amplitude = 0.2265 D( 253) --> V( 2) amplitude = 0.2538 D( 254) --> V( 8) amplitude = 0.5719 D( 255) --> V( 7) amplitude = -0.3092 Excited state 20: excitation energy (eV) = 4.5328 Total energy for state 20: -4112.52414145 au Multiplicity: Singlet Trans. Mom.: -0.3593 X -0.9716 Y -0.1462 Z Strength : 0.1215520229 D( 244) --> V( 1) amplitude = 0.3270 D( 252) --> V( 4) amplitude = -0.2497 D( 254) --> V( 6) amplitude = 0.2859 D( 254) --> V( 7) amplitude = -0.2780 D( 255) --> V( 6) amplitude = -0.2813 D( 255) --> V( 7) amplitude = 0.2777 D( 255) --> V( 8) amplitude = -0.2522 D( 255) --> V( 11) amplitude = 0.2447 Excited state 21: excitation energy (eV) = 4.5478 Total energy for state 21: -4112.52359053 au Multiplicity: Singlet Trans. Mom.: 0.0530 X 1.3396 Y 0.0825 Z Strength : 0.2010162472 D( 244) --> V( 1) amplitude = 0.3955 D( 250) --> V( 4) amplitude = 0.2251 D( 252) --> V( 4) amplitude = -0.3480 D( 254) --> V( 7) amplitude = 0.2992 D( 254) --> V( 8) amplitude = 0.2548 D( 255) --> V( 7) amplitude = -0.2532 Excited state 22: excitation energy (eV) = 4.5712 Total energy for state 22: -4112.52273122 au Multiplicity: Singlet Trans. Mom.: -1.2501 X 0.6239 Y 0.0863 Z Strength : 0.2194500788 D( 248) --> V( 2) amplitude = 0.3321 D( 251) --> V( 2) amplitude = -0.3751 D( 253) --> V( 2) amplitude = 0.4344 D( 254) --> V( 7) amplitude = 0.3060 Excited state 23: excitation energy (eV) = 4.6066 Total energy for state 23: -4112.52143001 au Multiplicity: Singlet Trans. Mom.: -0.7737 X -0.5484 Y 0.0019 Z Strength : 0.1014951971 D( 247) --> V( 3) amplitude = 0.5855 D( 253) --> V( 3) amplitude = -0.4677 Excited state 24: excitation energy (eV) = 4.6728 Total energy for state 24: -4112.51899564 au Multiplicity: Singlet Trans. Mom.: 0.0994 X 0.6208 Y -0.1453 Z Strength : 0.0476685496 D( 245) --> V( 2) amplitude = 0.5555 D( 251) --> V( 2) amplitude = -0.3248 D( 251) --> V( 6) amplitude = -0.2726 D( 252) --> V( 6) amplitude = 0.2236 D( 255) --> V( 11) amplitude = -0.2141 Excited state 25: excitation energy (eV) = 4.7080 Total energy for state 25: -4112.51770156 au Multiplicity: Singlet Trans. Mom.: 0.8525 X 0.6001 Y 0.0148 Z Strength : 0.1253854169 D( 247) --> V( 3) amplitude = 0.2470 D( 253) --> V( 3) amplitude = -0.2222 D( 253) --> V( 4) amplitude = -0.2304 D( 253) --> V( 7) amplitude = -0.3181 D( 255) --> V( 12) amplitude = 0.5405 Excited state 26: excitation energy (eV) = 4.7346 Total energy for state 26: -4112.51672392 au Multiplicity: Singlet Trans. Mom.: 0.5397 X 0.7553 Y -0.2486 Z Strength : 0.1071290510 D( 241) --> V( 1) amplitude = -0.2330 D( 244) --> V( 1) amplitude = 0.3674 D( 248) --> V( 1) amplitude = 0.6514 D( 252) --> V( 1) amplitude = -0.2469 Excited state 27: excitation energy (eV) = 4.7687 Total energy for state 27: -4112.51547402 au Multiplicity: Singlet Trans. Mom.: -0.8757 X 0.1895 Y 0.0063 Z Strength : 0.0937833196 D( 243) --> V( 3) amplitude = -0.2604 D( 246) --> V( 3) amplitude = -0.4297 D( 247) --> V( 3) amplitude = 0.3412 D( 247) --> V( 5) amplitude = -0.2770 D( 253) --> V( 5) amplitude = -0.2953 D( 254) --> V( 12) amplitude = 0.2446 Excited state 28: excitation energy (eV) = 4.7817 Total energy for state 28: -4112.51499470 au Multiplicity: Singlet Trans. Mom.: -0.7061 X 1.1163 Y 0.2925 Z Strength : 0.2144259856 D( 246) --> V( 3) amplitude = 0.2648 D( 254) --> V( 12) amplitude = 0.5321 Excited state 29: excitation energy (eV) = 4.8103 Total energy for state 29: -4112.51394447 au Multiplicity: Singlet Trans. Mom.: -0.3251 X 0.1616 Y 0.1898 Z Strength : 0.0197796605 D( 241) --> V( 1) amplitude = 0.3109 D( 244) --> V( 1) amplitude = -0.3290 D( 248) --> V( 1) amplitude = 0.4597 D( 252) --> V( 9) amplitude = 0.2378 Excited state 30: excitation energy (eV) = 4.8689 Total energy for state 30: -4112.51178994 au Multiplicity: Singlet Trans. Mom.: 0.6295 X -0.3506 Y 0.1287 Z Strength : 0.0639168029 D( 242) --> V( 2) amplitude = -0.3963 D( 245) --> V( 2) amplitude = 0.2549 D( 249) --> V( 2) amplitude = 0.3587 D( 250) --> V( 2) amplitude = 0.2432 D( 251) --> V( 11) amplitude = -0.2296 D( 254) --> V( 12) amplitude = -0.2649 Excited state 31: excitation energy (eV) = 4.8801 Total energy for state 31: -4112.51137666 au Multiplicity: Singlet Trans. Mom.: 0.3548 X -0.4057 Y -0.0494 Z Strength : 0.0350233056 D( 249) --> V( 3) amplitude = 0.5002 D( 250) --> V( 3) amplitude = -0.4374 D( 251) --> V( 3) amplitude = -0.2351 D( 252) --> V( 3) amplitude = -0.3721 D( 254) --> V( 12) amplitude = 0.2858 Excited state 32: excitation energy (eV) = 4.9157 Total energy for state 32: -4112.51007147 au Multiplicity: Singlet Trans. Mom.: 0.6548 X 0.4016 Y -0.0257 Z Strength : 0.0711371473 D( 246) --> V( 3) amplitude = -0.2395 D( 249) --> V( 2) amplitude = 0.3522 D( 250) --> V( 2) amplitude = 0.3014 D( 251) --> V( 2) amplitude = 0.2887 D( 253) --> V( 5) amplitude = 0.2973 D( 253) --> V( 8) amplitude = 0.2129 Excited state 33: excitation energy (eV) = 4.9361 Total energy for state 33: -4112.50931988 au Multiplicity: Singlet Trans. Mom.: 0.2171 X -0.1139 Y 0.3510 Z Strength : 0.0221682451 D( 243) --> V( 3) amplitude = 0.2599 D( 246) --> V( 3) amplitude = -0.4128 D( 247) --> V( 10) amplitude = 0.2171 D( 255) --> V( 12) amplitude = 0.3407 Excited state 34: excitation energy (eV) = 4.9749 Total energy for state 34: -4112.50789606 au Multiplicity: Singlet Trans. Mom.: 0.2867 X -0.5825 Y -0.1774 Z Strength : 0.0552118803 D( 242) --> V( 2) amplitude = 0.2913 D( 253) --> V( 4) amplitude = 0.2641 D( 253) --> V( 7) amplitude = 0.3918 D( 255) --> V( 12) amplitude = 0.4012 Excited state 35: excitation energy (eV) = 5.0063 Total energy for state 35: -4112.50673967 au Multiplicity: Singlet Trans. Mom.: 0.1759 X -0.1170 Y -0.1712 Z Strength : 0.0090721572 D( 243) --> V( 3) amplitude = -0.3876 D( 247) --> V( 10) amplitude = -0.2191 D( 253) --> V( 8) amplitude = 0.3840 D( 254) --> V( 12) amplitude = 0.2877 Excited state 36: excitation energy (eV) = 5.0753 Total energy for state 36: -4112.50420467 au Multiplicity: Singlet Trans. Mom.: 0.2319 X -0.1119 Y 0.1342 Z Strength : 0.0104806587 D( 249) --> V( 1) amplitude = 0.2740 D( 250) --> V( 4) amplitude = 0.3112 D( 253) --> V( 4) amplitude = 0.2127 D( 253) --> V( 12) amplitude = -0.2132 Excited state 37: excitation energy (eV) = 5.1567 Total energy for state 37: -4112.50121410 au Multiplicity: Singlet Trans. Mom.: -0.3444 X -0.1506 Y 0.1249 Z Strength : 0.0198206744 D( 234) --> V( 1) amplitude = 0.2993 D( 235) --> V( 1) amplitude = 0.8587 Excited state 38: excitation energy (eV) = 5.1752 Total energy for state 38: -4112.50053193 au Multiplicity: Singlet Trans. Mom.: -0.2021 X 0.4296 Y 0.0128 Z Strength : 0.0285962293 D( 249) --> V( 1) amplitude = 0.6768 D( 253) --> V( 5) amplitude = 0.2598 D( 253) --> V( 6) amplitude = 0.2177 Excited state 39: excitation energy (eV) = 5.1859 Total energy for state 39: -4112.50014039 au Multiplicity: Singlet Trans. Mom.: 0.7491 X 0.3930 Y 0.0233 Z Strength : 0.0909836910 D( 250) --> V( 4) amplitude = 0.2681 D( 253) --> V( 4) amplitude = 0.3439 D( 253) --> V( 8) amplitude = -0.3435 Excited state 40: excitation energy (eV) = 5.1963 Total energy for state 40: -4112.49975780 au Multiplicity: Singlet Trans. Mom.: 0.3937 X -0.2918 Y 0.0291 Z Strength : 0.0306787084 D( 249) --> V( 1) amplitude = 0.4112 D( 250) --> V( 1) amplitude = 0.3013 D( 251) --> V( 1) amplitude = 0.4751 D( 253) --> V( 1) amplitude = -0.2794 D( 253) --> V( 5) amplitude = -0.2196 Excited state 41: excitation energy (eV) = 5.2181 Total energy for state 41: -4112.49895742 au Multiplicity: Singlet Trans. Mom.: 0.0431 X 0.4188 Y -0.1156 Z Strength : 0.0243640363 D( 250) --> V( 1) amplitude = 0.2614 D( 251) --> V( 1) amplitude = 0.3358 D( 253) --> V( 1) amplitude = -0.2364 D( 253) --> V( 5) amplitude = 0.2772 Excited state 42: excitation energy (eV) = 5.2469 Total energy for state 42: -4112.49789953 au Multiplicity: Singlet Trans. Mom.: 0.0979 X -0.2426 Y 0.0761 Z Strength : 0.0095405141 D( 236) --> V( 2) amplitude = 0.6723 D( 237) --> V( 2) amplitude = 0.5273 D( 238) --> V( 2) amplitude = 0.2435 Excited state 43: excitation energy (eV) = 5.2912 Total energy for state 43: -4112.49627109 au Multiplicity: Singlet Trans. Mom.: 1.7426 X -0.8274 Y -0.3180 Z Strength : 0.4954971853 D( 241) --> V( 1) amplitude = 0.2315 D( 244) --> V( 1) amplitude = 0.3764 D( 250) --> V( 4) amplitude = -0.3429 D( 252) --> V( 4) amplitude = 0.2491 D( 253) --> V( 6) amplitude = 0.2243 D( 254) --> V( 9) amplitude = -0.2825 Excited state 44: excitation energy (eV) = 5.3249 Total energy for state 44: -4112.49503326 au Multiplicity: Singlet Trans. Mom.: -0.1591 X -0.8648 Y 0.1322 Z Strength : 0.1031524217 D( 242) --> V( 2) amplitude = 0.2137 D( 253) --> V( 6) amplitude = 0.4468 Excited state 45: excitation energy (eV) = 5.3374 Total energy for state 45: -4112.49457409 au Multiplicity: Singlet Trans. Mom.: 1.0101 X 0.8497 Y -0.1907 Z Strength : 0.2325730807 D( 236) --> V( 3) amplitude = 0.2785 D( 237) --> V( 3) amplitude = -0.4153 D( 248) --> V( 2) amplitude = 0.3678 D( 249) --> V( 2) amplitude = -0.2880 Excited state 46: excitation energy (eV) = 5.3425 Total energy for state 46: -4112.49438700 au Multiplicity: Singlet Trans. Mom.: -0.5129 X -0.0320 Y 0.3844 Z Strength : 0.0539052148 D( 236) --> V( 3) amplitude = 0.3656 D( 237) --> V( 3) amplitude = -0.5506 D( 248) --> V( 2) amplitude = -0.2714 D( 249) --> V( 2) amplitude = 0.2729 Excited state 47: excitation energy (eV) = 5.3670 Total energy for state 47: -4112.49348430 au Multiplicity: Singlet Trans. Mom.: 0.2459 X -0.3985 Y 0.2254 Z Strength : 0.0355088054 D( 237) --> V( 3) amplitude = -0.2710 D( 245) --> V( 2) amplitude = 0.2307 D( 249) --> V( 2) amplitude = -0.2234 D( 253) --> V( 8) amplitude = 0.2164 Excited state 48: excitation energy (eV) = 5.4000 Total energy for state 48: -4112.49227302 au Multiplicity: Singlet Trans. Mom.: 0.6930 X -0.0589 Y -0.4149 Z Strength : 0.0867614426 D( 248) --> V( 2) amplitude = -0.2141 D( 248) --> V( 4) amplitude = -0.2320 D( 253) --> V( 8) amplitude = 0.3436 D( 254) --> V( 12) amplitude = -0.2269 D( 255) --> V( 9) amplitude = -0.2417 Excited state 49: excitation energy (eV) = 5.4098 Total energy for state 49: -4112.49191282 au Multiplicity: Singlet Trans. Mom.: 0.1686 X 0.7020 Y -0.2047 Z Strength : 0.0746358064 D( 248) --> V( 4) amplitude = 0.4250 D( 249) --> V( 3) amplitude = 0.2897 D( 255) --> V( 10) amplitude = 0.2354 Excited state 50: excitation energy (eV) = 5.4200 Total energy for state 50: -4112.49153564 au Multiplicity: Singlet Trans. Mom.: 1.1430 X -0.9498 Y 0.5481 Z Strength : 0.3331713817 D( 245) --> V( 2) amplitude = 0.2410 D( 251) --> V( 6) amplitude = 0.2800 D( 255) --> V( 10) amplitude = 0.2704 D( 255) --> V( 11) amplitude = 0.2545 D( 255) --> V( 15) amplitude = 0.2356 Excited state 51: excitation energy (eV) = 5.4318 Total energy for state 51: -4112.49110510 au Multiplicity: Singlet Trans. Mom.: -0.2004 X -0.4538 Y -0.3615 Z Strength : 0.0501439916 D( 248) --> V( 4) amplitude = 0.3805 D( 249) --> V( 5) amplitude = -0.2297 D( 255) --> V( 10) amplitude = -0.3392 Excited state 52: excitation energy (eV) = 5.4523 Total energy for state 52: -4112.49035213 au Multiplicity: Singlet Trans. Mom.: -0.7394 X -0.2536 Y 0.2678 Z Strength : 0.0911990642 D( 248) --> V( 4) amplitude = -0.3075 D( 249) --> V( 3) amplitude = 0.2715 D( 251) --> V( 3) amplitude = 0.3112 D( 255) --> V( 9) amplitude = 0.2268 Excited state 53: excitation energy (eV) = 5.4698 Total energy for state 53: -4112.48970852 au Multiplicity: Singlet Trans. Mom.: -0.4480 X -1.0255 Y -0.3225 Z Strength : 0.1817755209 D( 249) --> V( 5) amplitude = 0.2353 D( 252) --> V( 2) amplitude = 0.3027 D( 254) --> V( 9) amplitude = 0.3466 D( 255) --> V( 10) amplitude = -0.3004 D( 255) --> V( 16) amplitude = 0.2389 Excited state 54: excitation energy (eV) = 5.4832 Total energy for state 54: -4112.48921638 au Multiplicity: Singlet Trans. Mom.: -0.4016 X 0.6125 Y -0.0953 Z Strength : 0.0732746205 D( 249) --> V( 3) amplitude = -0.2282 D( 249) --> V( 5) amplitude = -0.2261 D( 250) --> V( 5) amplitude = 0.2475 D( 251) --> V( 3) amplitude = -0.2544 D( 252) --> V( 2) amplitude = 0.3955 Excited state 55: excitation energy (eV) = 5.4887 Total energy for state 55: -4112.48901447 au Multiplicity: Singlet Trans. Mom.: 0.5689 X 0.1617 Y 0.4033 Z Strength : 0.0688995897 D( 241) --> V( 1) amplitude = 0.2847 D( 251) --> V( 1) amplitude = 0.2122 D( 254) --> V( 9) amplitude = 0.3990 D( 254) --> V( 10) amplitude = -0.2724 Excited state 56: excitation energy (eV) = 5.5122 Total energy for state 56: -4112.48814989 au Multiplicity: Singlet Trans. Mom.: 0.1595 X 0.2696 Y 0.1935 Z Strength : 0.0183079464 D( 248) --> V( 3) amplitude = 0.3710 D( 248) --> V( 4) amplitude = 0.2747 D( 249) --> V( 3) amplitude = -0.2335 D( 251) --> V( 1) amplitude = 0.2739 D( 251) --> V( 3) amplitude = 0.2863 D( 252) --> V( 3) amplitude = -0.3467 D( 253) --> V( 3) amplitude = 0.2521 Excited state 57: excitation energy (eV) = 5.5259 Total energy for state 57: -4112.48764386 au Multiplicity: Singlet Trans. Mom.: -0.0318 X -0.4249 Y 0.0991 Z Strength : 0.0259046614 D( 239) --> V( 1) amplitude = 0.2243 D( 248) --> V( 1) amplitude = -0.2168 D( 251) --> V( 1) amplitude = 0.3869 D( 252) --> V( 1) amplitude = -0.2570 D( 255) --> V( 9) amplitude = 0.2245 D( 255) --> V( 11) amplitude = 0.2364 Excited state 58: excitation energy (eV) = 5.5553 Total energy for state 58: -4112.48656552 au Multiplicity: Singlet Trans. Mom.: -0.0590 X -0.4045 Y 0.2098 Z Strength : 0.0287366518 D( 251) --> V( 6) amplitude = 0.3714 D( 254) --> V( 11) amplitude = -0.2204 D( 255) --> V( 11) amplitude = -0.2517 Excited state 59: excitation energy (eV) = 5.5690 Total energy for state 59: -4112.48606179 au Multiplicity: Singlet Trans. Mom.: 0.3788 X -0.0399 Y 0.5956 Z Strength : 0.0681914548 D( 234) --> V( 1) amplitude = -0.2420 D( 251) --> V( 1) amplitude = -0.2146 D( 254) --> V( 14) amplitude = 0.2301 D( 255) --> V( 9) amplitude = 0.2986 Excited state 60: excitation energy (eV) = 5.5801 Total energy for state 60: -4112.48565438 au Multiplicity: Singlet Trans. Mom.: 0.0267 X 0.7043 Y -0.1857 Z Strength : 0.0726158091 D( 254) --> V( 10) amplitude = -0.2181 D( 255) --> V( 9) amplitude = 0.4265 D( 255) --> V( 10) amplitude = -0.2445 Excited state 61: excitation energy (eV) = 5.5970 Total energy for state 61: -4112.48503410 au Multiplicity: Singlet Trans. Mom.: 0.0389 X 0.5045 Y -0.0274 Z Strength : 0.0352096059 D( 254) --> V( 11) amplitude = 0.6060 D( 255) --> V( 11) amplitude = -0.2774 Excited state 62: excitation energy (eV) = 5.6036 Total energy for state 62: -4112.48479155 au Multiplicity: Singlet Trans. Mom.: -0.5642 X 0.6185 Y -0.1049 Z Strength : 0.0977389987 D( 245) --> V( 2) amplitude = -0.2301 D( 248) --> V( 6) amplitude = 0.2239 D( 255) --> V( 11) amplitude = 0.4769 Excited state 63: excitation energy (eV) = 5.6214 Total energy for state 63: -4112.48413600 au Multiplicity: Singlet Trans. Mom.: 0.3840 X 0.6637 Y -0.1537 Z Strength : 0.0842192246 D( 249) --> V( 4) amplitude = 0.2801 D( 249) --> V( 7) amplitude = 0.2426 D( 254) --> V( 10) amplitude = -0.2219 D( 255) --> V( 9) amplitude = -0.2540 Excited state 64: excitation energy (eV) = 5.6265 Total energy for state 64: -4112.48394985 au Multiplicity: Singlet Trans. Mom.: -1.0934 X -0.8277 Y -0.4897 Z Strength : 0.2922819188 D( 243) --> V( 3) amplitude = 0.2570 D( 246) --> V( 3) amplitude = 0.2999 D( 247) --> V( 5) amplitude = -0.3549 D( 254) --> V( 10) amplitude = 0.4037 D( 255) --> V( 10) amplitude = 0.2579 Excited state 65: excitation energy (eV) = 5.6501 Total energy for state 65: -4112.48308045 au Multiplicity: Singlet Trans. Mom.: 0.6229 X 1.1644 Y 0.3295 Z Strength : 0.2564047892 D( 247) --> V( 5) amplitude = 0.2511 D( 254) --> V( 10) amplitude = 0.4901 Excited state 66: excitation energy (eV) = 5.6537 Total energy for state 66: -4112.48294934 au Multiplicity: Singlet Trans. Mom.: 0.8897 X 0.4275 Y 0.0893 Z Strength : 0.1360599122 D( 249) --> V( 5) amplitude = -0.2857 D( 254) --> V( 9) amplitude = 0.2886 D( 254) --> V( 10) amplitude = 0.2132 Excited state 67: excitation energy (eV) = 5.6948 Total energy for state 67: -4112.48143816 au Multiplicity: Singlet Trans. Mom.: 0.3390 X -0.1059 Y -0.1774 Z Strength : 0.0219916675 D( 252) --> V( 8) amplitude = -0.2247 D( 253) --> V( 12) amplitude = -0.2185 D( 254) --> V( 14) amplitude = -0.2900 D( 254) --> V( 16) amplitude = 0.2152 D( 255) --> V( 15) amplitude = 0.3695 D( 255) --> V( 17) amplitude = 0.2201 Excited state 68: excitation energy (eV) = 5.7464 Total energy for state 68: -4112.47954295 au Multiplicity: Singlet Trans. Mom.: -0.9993 X -0.2702 Y 0.1360 Z Strength : 0.1534755602 D( 252) --> V( 8) amplitude = -0.2642 D( 254) --> V( 16) amplitude = 0.2617 D( 255) --> V( 14) amplitude = 0.4191 Excited state 69: excitation energy (eV) = 5.7494 Total energy for state 69: -4112.47943360 au Multiplicity: Singlet Trans. Mom.: 0.4837 X 0.1311 Y -0.2502 Z Strength : 0.0441854795 D( 250) --> V( 3) amplitude = -0.3632 D( 251) --> V( 7) amplitude = 0.2306 D( 252) --> V( 3) amplitude = 0.3871 D( 252) --> V( 8) amplitude = -0.2354 Excited state 70: excitation energy (eV) = 5.7642 Total energy for state 70: -4112.47888668 au Multiplicity: Singlet Trans. Mom.: 0.2461 X 0.2845 Y -0.0342 Z Strength : 0.0201509697 D( 252) --> V( 7) amplitude = 0.3732 D( 253) --> V( 12) amplitude = -0.2444 D( 254) --> V( 10) amplitude = 0.2535 D( 254) --> V( 15) amplitude = -0.2782 D( 254) --> V( 18) amplitude = -0.2715 D( 255) --> V( 16) amplitude = 0.2755 Excited state 71: excitation energy (eV) = 5.7847 Total energy for state 71: -4112.47813375 au Multiplicity: Singlet Trans. Mom.: 0.2245 X 0.8553 Y -0.1478 Z Strength : 0.1139101174 D( 249) --> V( 4) amplitude = -0.2396 D( 255) --> V( 14) amplitude = 0.3099 D( 255) --> V( 15) amplitude = 0.3276 D( 255) --> V( 18) amplitude = 0.2519 Excited state 72: excitation energy (eV) = 5.8051 Total energy for state 72: -4112.47738427 au Multiplicity: Singlet Trans. Mom.: 0.4265 X -0.4064 Y -0.1243 Z Strength : 0.0515582725 D( 249) --> V( 4) amplitude = 0.3127 D( 251) --> V( 4) amplitude = -0.2802 D( 251) --> V( 7) amplitude = -0.2454 Excited state 73: excitation energy (eV) = 5.8115 Total energy for state 73: -4112.47715078 au Multiplicity: Singlet Trans. Mom.: 0.1964 X 0.0458 Y 0.0533 Z Strength : 0.0061945349 D( 249) --> V( 4) amplitude = 0.2542 D( 249) --> V( 7) amplitude = 0.3326 D( 251) --> V( 7) amplitude = 0.2594 D( 251) --> V( 8) amplitude = -0.3075 D( 252) --> V( 7) amplitude = 0.2727 Excited state 74: excitation energy (eV) = 5.8292 Total energy for state 74: -4112.47649847 au Multiplicity: Singlet Trans. Mom.: 0.5603 X -0.0833 Y 0.7332 Z Strength : 0.1226053908 D( 234) --> V( 2) amplitude = 0.2472 D( 236) --> V( 2) amplitude = -0.2152 D( 238) --> V( 2) amplitude = 0.2280 D( 239) --> V( 2) amplitude = 0.2773 D( 240) --> V( 2) amplitude = 0.2580 Excited state 75: excitation energy (eV) = 5.8509 Total energy for state 75: -4112.47570126 au Multiplicity: Singlet Trans. Mom.: 0.6692 X -0.6530 Y -0.1859 Z Strength : 0.1302741583 D( 250) --> V( 2) amplitude = 0.4482 D( 250) --> V( 7) amplitude = 0.2547 D( 252) --> V( 2) amplitude = -0.2500 Excited state 76: excitation energy (eV) = 5.8669 Total energy for state 76: -4112.47511515 au Multiplicity: Singlet Trans. Mom.: 0.2442 X 0.0817 Y -0.3134 Z Strength : 0.0236493673 D( 231) --> V( 1) amplitude = 0.2618 D( 238) --> V( 1) amplitude = 0.2357 D( 239) --> V( 1) amplitude = 0.2250 D( 240) --> V( 1) amplitude = -0.2366 D( 252) --> V( 9) amplitude = 0.2409 Excited state 77: excitation energy (eV) = 5.8738 Total energy for state 77: -4112.47486010 au Multiplicity: Singlet Trans. Mom.: 0.0582 X 0.2612 Y -0.2040 Z Strength : 0.0162935887 D( 249) --> V( 8) amplitude = 0.2606 D( 250) --> V( 2) amplitude = 0.2594 D( 255) --> V( 13) amplitude = -0.2462 Excited state 78: excitation energy (eV) = 5.8914 Total energy for state 78: -4112.47421385 au Multiplicity: Singlet Trans. Mom.: 0.3911 X 0.0656 Y -0.3291 Z Strength : 0.0383319062 D( 250) --> V( 3) amplitude = 0.2785 D( 252) --> V( 3) amplitude = -0.2436 D( 252) --> V( 8) amplitude = -0.2763 Excited state 79: excitation energy (eV) = 5.9032 Total energy for state 79: -4112.47377895 au Multiplicity: Singlet Trans. Mom.: 0.1681 X 0.1779 Y 0.0555 Z Strength : 0.0091096956 D( 247) --> V( 1) amplitude = 0.5788 D( 247) --> V( 2) amplitude = -0.3999 Excited state 80: excitation energy (eV) = 5.9279 Total energy for state 80: -4112.47287094 au Multiplicity: Singlet Trans. Mom.: -0.0335 X 0.5477 Y -0.2667 Z Strength : 0.0540603673 D( 248) --> V( 3) amplitude = -0.2680 D( 248) --> V( 7) amplitude = 0.2430 D( 248) --> V( 8) amplitude = 0.3087 D( 249) --> V( 4) amplitude = 0.2686 D( 249) --> V( 6) amplitude = -0.2466 D( 254) --> V( 15) amplitude = -0.3008 --------------------------------------------------- SETman timing summary (seconds) CPU time 55049.84s System time 0.09s Wall time 7439.23s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1382 -89.1356 -89.1329 -19.2104 -19.2098 -19.2082 -19.2069 -19.2061 -19.2057 -14.4531 -14.4494 -14.4482 -10.3105 -10.3095 -10.3064 -10.3004 -10.2982 -10.2975 -10.2970 -10.2943 -10.2933 -10.2890 -10.2870 -10.2863 -10.2856 -10.2844 -10.2835 -10.2814 -10.2812 -10.2804 -10.2800 -10.2785 -10.2784 -10.2777 -10.2767 -10.2696 -10.2691 -10.2687 -10.2686 -10.2684 -10.2669 -10.2659 -10.2634 -10.2630 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-0.5397 -0.5354 -0.5334 -0.5324 -0.5312 -0.5303 -0.5270 -0.5233 -0.5211 -0.5210 -0.5186 -0.5173 -0.5161 -0.5146 -0.5127 -0.5109 -0.5097 -0.5094 -0.5045 -0.4992 -0.4988 -0.4973 -0.4959 -0.4930 -0.4890 -0.4790 -0.4763 -0.4738 -0.4726 -0.4718 -0.4697 -0.4682 -0.4664 -0.4655 -0.4549 -0.4511 -0.4495 -0.4478 -0.4470 -0.4449 -0.4433 -0.4398 -0.4359 -0.4337 -0.4332 -0.4253 -0.4216 -0.4209 -0.4188 -0.4182 -0.4146 -0.4138 -0.4077 -0.4048 -0.4019 -0.3998 -0.3975 -0.3963 -0.3952 -0.3943 -0.3934 -0.3906 -0.3895 -0.3863 -0.3850 -0.3822 -0.3757 -0.3656 -0.3633 -0.3600 -0.3578 -0.3572 -0.3523 -0.3480 -0.3455 -0.3403 -0.3375 -0.3347 -0.3321 -0.3313 -0.3298 -0.3061 -0.3040 -0.3017 -0.3006 -0.2952 -0.2935 -0.2769 -0.2474 -0.2460 -- Virtual -- -0.0400 -0.0330 -0.0301 -0.0089 -0.0047 -0.0024 0.0064 0.0076 0.0224 0.0226 0.0253 0.0313 0.0485 0.0504 0.0527 0.0603 0.0623 0.0655 0.0763 0.0786 0.0789 0.0943 0.0961 0.0997 0.1046 0.1131 0.1169 0.1204 0.1232 0.1312 0.1371 0.1390 0.1508 0.1565 0.1586 0.1598 0.1618 0.1645 0.1702 0.1753 0.1767 0.1793 0.1831 0.1881 0.1892 0.1941 0.1956 0.1977 0.1995 0.2030 0.2046 0.2075 0.2096 0.2097 0.2122 0.2127 0.2136 0.2154 0.2160 0.2180 0.2225 0.2250 0.2272 0.2290 0.2301 0.2350 0.2373 0.2406 0.2419 0.2457 0.2461 0.2468 0.2491 0.2497 0.2539 0.2551 0.2568 0.2594 0.2653 0.2673 0.2702 0.2708 0.2729 0.2764 0.2804 0.2859 0.2878 0.2917 0.2922 0.2950 0.2968 0.2983 0.3098 0.3134 0.3149 0.3166 0.3196 0.3213 0.3244 0.3268 0.3312 0.3350 0.3403 0.3418 0.3463 0.3529 0.3570 0.3586 0.3599 0.3633 0.3710 0.3728 0.3766 0.3783 0.3883 0.3901 0.3925 0.3934 0.3952 0.3967 0.3981 0.4049 0.4083 0.4105 0.4121 0.4152 0.4172 0.4179 0.4261 0.4270 0.4377 0.4399 0.4416 0.4498 0.4530 0.4555 0.4614 0.4631 0.4693 0.4711 0.4889 0.4903 0.4931 0.4971 0.5021 0.5049 0.5228 0.5256 0.5331 0.5348 0.5350 0.5372 0.5413 0.5452 0.5466 0.5521 0.5570 0.5583 0.5616 0.5642 0.5656 0.5675 0.5703 0.5715 0.5732 0.5746 0.5784 0.5787 0.5821 0.5835 0.5874 0.5926 0.5935 0.5940 0.5961 0.5971 0.5981 0.5993 0.6005 0.6033 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0.9585 0.9603 0.9624 0.9661 0.9683 0.9719 0.9726 0.9772 0.9809 0.9816 0.9847 0.9861 0.9902 0.9924 0.9951 0.9963 1.0029 1.0038 1.0061 1.0187 1.0224 1.0256 1.0313 1.0336 1.0339 1.0377 1.0385 1.0404 1.0448 1.0470 1.0485 1.0494 1.0543 1.0573 1.0605 1.0633 1.0642 1.0663 1.0676 1.0703 1.0725 1.0738 1.0754 1.0772 1.0788 1.0802 1.0863 1.0884 1.0993 1.1016 1.1110 1.1137 1.1180 1.1263 1.1315 1.1374 1.1400 1.1427 1.1456 1.1481 1.1605 1.1623 1.1632 1.1688 1.1702 1.1737 1.1774 1.1825 1.1853 1.1883 1.1921 1.1934 1.1936 1.1974 1.1995 1.2060 1.2090 1.2131 1.2150 1.2212 1.2227 1.2281 1.2302 1.2329 1.2372 1.2453 1.2509 1.2517 1.2557 1.2596 1.2626 1.2668 1.2776 1.2788 1.2799 1.2839 1.2868 1.2920 1.2932 1.2944 1.2974 1.2986 1.3027 1.3045 1.3114 1.3138 1.3143 1.3198 1.3229 1.3262 1.3310 1.3323 1.3408 1.3461 1.3512 1.3524 1.3558 1.3596 1.3636 1.3719 1.3758 1.3791 1.3826 1.3873 1.3908 1.3933 1.3962 1.3993 1.4097 1.4133 1.4184 1.4211 1.4272 1.4275 1.4322 1.4377 1.4456 1.4465 1.4527 1.4536 1.4583 1.4625 1.4634 1.4692 1.4710 1.4800 1.4845 1.4868 1.4909 1.4938 1.4946 1.4990 1.5005 1.5067 1.5078 1.5107 1.5133 1.5151 1.5190 1.5216 1.5235 1.5285 1.5303 1.5310 1.5321 1.5335 1.5382 1.5433 1.5448 1.5483 1.5538 1.5561 1.5569 1.5598 1.5648 1.5671 1.5704 1.5762 1.5836 1.5924 1.5931 1.5963 1.6065 1.6128 1.6211 1.6325 1.6361 1.6427 1.6512 1.6534 1.6703 1.6714 1.6797 1.6830 1.6876 1.7032 1.7097 1.7154 1.7242 1.7259 1.7336 1.7360 1.7394 1.7458 1.7543 1.7582 1.7596 1.7617 1.7678 1.7691 1.7748 1.7801 1.7845 1.7910 1.7947 1.7997 1.8049 1.8096 1.8117 1.8159 1.8174 1.8206 1.8238 1.8295 1.8343 1.8373 1.8380 1.8420 1.8432 1.8450 1.8509 1.8518 1.8522 1.8547 1.8560 1.8583 1.8603 1.8657 1.8682 1.8719 1.8773 1.8781 1.8835 1.8861 1.8903 1.8908 1.8929 1.8987 1.9011 1.9030 1.9065 1.9111 1.9142 1.9211 1.9216 1.9245 1.9309 1.9386 1.9425 1.9458 1.9526 1.9541 1.9557 1.9574 1.9614 1.9619 1.9640 1.9650 1.9729 1.9765 1.9797 1.9843 1.9866 1.9898 1.9906 1.9986 2.0005 2.0048 2.0060 2.0075 2.0083 2.0129 2.0165 2.0209 2.0292 2.0386 2.0465 2.0491 2.0524 2.0533 2.0582 2.0646 2.0694 2.0715 2.0746 2.0826 2.0832 2.0849 2.0874 2.0927 2.0966 2.0978 2.1024 2.1047 2.1103 2.1113 2.1171 2.1238 2.1256 2.1290 2.1337 2.1364 2.1416 2.1478 2.1523 2.1526 2.1545 2.1581 2.1647 2.1681 2.1728 2.1734 2.1767 2.1797 2.1805 2.1820 2.1923 2.1938 2.1981 2.2010 2.2052 2.2066 2.2083 2.2105 2.2159 2.2183 2.2256 2.2261 2.2375 2.2404 2.2433 2.2488 2.2507 2.2558 2.2576 2.2630 2.2635 2.2693 2.2752 2.2784 2.2798 2.2832 2.2873 2.2934 2.2999 2.3036 2.3063 2.3072 2.3110 2.3127 2.3144 2.3169 2.3218 2.3245 2.3272 2.3341 2.3354 2.3375 2.3461 2.3484 2.3545 2.3548 2.3564 2.3662 2.3718 2.3765 2.3810 2.3823 2.3881 2.3935 2.3975 2.4063 2.4069 2.4317 2.4374 2.4568 2.4624 2.4671 2.4775 2.4846 2.4864 2.4920 2.4973 2.5067 2.5176 2.5210 2.5287 2.5362 2.5438 2.5548 2.5609 2.5660 2.5744 2.5778 2.5912 2.5981 2.6007 2.6078 2.6090 2.6136 2.6194 2.6200 2.6251 2.6326 2.6434 2.6514 2.6539 2.6571 2.6628 2.6654 2.6737 2.6746 2.6801 2.6846 2.6919 2.6935 2.6971 2.7035 2.7050 2.7103 2.7136 2.7177 2.7180 2.7220 2.7255 2.7290 2.7303 2.7414 2.7444 2.7479 2.7503 2.7566 2.7591 2.7671 2.7708 2.7767 2.7815 2.7828 2.7878 2.7931 2.7955 2.8021 2.8111 2.8120 2.8184 2.8206 2.8230 2.8265 2.8323 2.8346 2.8388 2.8490 2.8512 2.8558 2.8611 2.8647 2.8694 2.8752 2.8838 2.8929 2.9018 2.9112 2.9144 2.9295 2.9435 2.9457 2.9707 2.9830 2.9857 2.9901 3.0041 3.0140 3.0179 3.0472 3.0488 3.0782 3.0845 3.1087 3.1142 3.1588 3.1711 3.2031 3.2219 3.2424 3.2540 3.2834 3.2905 3.3101 3.3248 3.3513 3.3728 3.4308 3.4371 3.4512 3.4550 3.4652 3.4708 3.5884 3.9409 3.9584 3.9592 3.9622 3.9676 3.9913 4.0284 4.0338 4.0397 4.1170 4.1262 4.1318 4.1416 4.1441 4.1454 4.1459 4.1488 4.1537 4.1603 4.1662 4.1685 4.1743 4.1799 4.1814 4.1973 4.1987 4.2020 4.2141 4.2174 4.2228 4.2250 4.2493 4.2501 4.2595 4.2779 4.2881 4.2986 4.3037 4.3109 4.3635 4.3673 4.3702 4.3764 4.3775 4.3820 4.4061 4.4110 4.4251 4.4601 4.4649 4.4739 4.4786 4.4792 4.4844 4.4896 4.4980 4.5061 4.5503 4.5567 4.5617 4.6256 4.6294 4.7092 4.7203 4.7277 4.7697 4.8125 4.8178 4.8227 4.8515 4.8694 5.0169 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.203791 2 H 0.182237 3 H 0.188247 4 H 0.198116 5 H 0.194547 6 H 0.191927 7 H 0.191495 8 H 0.206631 9 H 0.191597 10 H 0.207828 11 H 0.190582 12 H 0.191994 13 H 0.247170 14 H 0.227902 15 H 0.243610 16 H 0.218104 17 H 0.252958 18 H 0.231199 19 C 0.305675 20 C -0.047108 21 C -0.038393 22 C 0.296526 23 C 0.271555 24 C -0.040023 25 N -0.772059 26 C 0.265351 27 C 0.040166 28 C 0.008576 29 N -0.760835 30 C 0.284081 31 C 0.050094 32 N -0.767897 33 C 0.318426 34 C -0.196857 35 C -0.199747 36 C -0.207591 37 C -0.200964 38 C -0.214284 39 C -0.188514 40 C -0.225489 41 C -0.201657 42 C -0.242384 43 C -0.225444 44 C -0.215080 45 C -0.199400 46 C 0.207444 47 C 0.205129 48 C 0.228707 49 C -0.204151 50 C -0.263156 51 C 0.048958 52 C -0.183316 53 C -0.149284 54 C -0.234506 55 C -0.278067 56 C 0.071634 57 C -0.169729 58 C -0.178345 59 C -0.221665 60 C -0.274766 61 C 0.099291 62 C -0.211454 63 C -0.156809 64 H 0.236824 65 C 0.083738 66 C -0.282986 67 C -0.167047 68 C -0.192593 69 C -0.154101 70 C -0.189878 71 S 1.219076 72 O -0.548595 73 H 0.223010 74 H 0.215129 75 H 0.211286 76 H 0.231414 77 O -0.552930 78 H 0.233801 79 C 0.096162 80 C -0.291006 81 C -0.188267 82 C -0.182349 83 C -0.162312 84 C -0.187553 85 H 0.220536 86 H 0.212299 87 H 0.214265 88 H 0.231339 89 S 1.224578 90 O -0.556227 91 O -0.532810 92 H 0.234758 93 C 0.082947 94 C -0.305191 95 C -0.181226 96 C -0.171684 97 C -0.183648 98 C -0.181873 99 S 1.220287 100 H 0.223795 101 H 0.215747 102 H 0.214922 103 H 0.239768 104 O -0.531990 105 O -0.533987 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -0.0000 Dipole Moment (Debye) X -0.4151 Y 1.8732 Z -21.3095 Tot 21.3957 Quadrupole Moments (Debye-Ang) XX -390.2310 XY 1.8977 YY -410.6509 XZ 6.0999 YZ 1.4266 ZZ -414.3551 Octopole Moments (Debye-Ang^2) XXX 574.6369 XXY -375.2011 XYY -567.3574 YYY 678.4408 XXZ -666.1103 XYZ -20.2881 YYZ -647.3418 XZZ -32.4428 YZZ 11.9005 ZZZ -171.0380 Hexadecapole Moments (Debye-Ang^3) XXXX -48005.0349 XXXY 118.3483 XXYY -17532.2557 XYYY 692.1941 YYYY -48593.3273 XXXZ 120.6284 XXYZ 2837.8867 XYYZ 465.1563 YYYZ -2688.1472 XXZZ -9683.6171 XYZZ 16.4483 YYZZ -9515.8175 XZZZ 17.9152 YZZZ 283.9439 ZZZZ -4186.9108 ----------------------------------------------------------------- Total job time: 7870.30s(wall), 60354.75s(cpu) Mon Jun 20 22:13:31 2022 ************************************************************* * * * Thank you very much for using Q-Chem. 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