Running Job 1 of 1 sp.inp qchem sp.inp_181761.0 /scratch/qchem/qchem181761/ 0 /mnt/software/qchem/exe/qcprog.exe_s sp.inp_181761.0 /scratch/qchem/qchem181761/ 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 Aug 22 09:31:27 2022 Host: 0 Scratch files written to /scratch/qchem/qchem181761// 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 C 0.6366160284 -1.2892377105 -0.4880815901 C 1.3988765341 -0.0748023663 -0.4415121396 C 1.5876691204 -2.3755625799 -0.5754432736 N 2.7370500058 -0.4041610713 -0.3844959643 C 2.8715407699 -1.7890097837 -0.4683065307 C 1.5124135540 -3.7623554774 -0.7740581938 C 4.0478466127 -2.5314497744 -0.4550438527 C 3.9330446091 -3.9090042934 -0.6079685636 C 2.6813627943 -4.5122078205 -0.7833737647 H 0.5683307675 -4.2625733495 -0.9419974161 H 2.6077460574 -5.5868093708 -0.9298018999 H 5.0142693116 -2.0495263831 -0.3392108017 H 4.8322460668 -4.5204506741 -0.6076954915 C 3.8054182294 0.4305439517 0.0089284765 C 4.9126569063 0.6347151943 -0.7461704820 S 6.0011859418 1.7077081851 0.1378454299 C 3.8156456878 1.0720985601 1.3206180360 C 4.9283960443 1.7949380282 1.5656077242 O 7.2648660170 1.0471831798 0.4793211815 O 6.0574706997 3.0201669961 -0.5244600191 H 2.9918035440 0.9555025091 2.0189088914 H 5.1365728550 0.2979845219 -1.7501683370 C 5.3570933899 2.5929963419 2.7411817376 H 4.6033937640 2.5500567489 3.5338097398 H 5.5117437939 3.6433050909 2.4599469380 H 6.3094265871 2.2176452734 3.1382524932 C -1.4348206230 0.0932932022 -0.4880815901 C -0.7642190166 -1.1740614322 -0.4415121396 C -2.8511321027 -0.1871805011 -0.5754432736 N -1.7185387579 -2.1682743008 -0.3844959643 C -2.9850983052 -1.5923223629 -0.4683065307 C -4.0145021985 0.5713891799 -0.7740581938 C -4.2162231194 -2.2398131100 -0.4550438527 C -5.3518193262 -1.4516143990 -0.6079685636 C -5.2483679968 -0.0660243863 -0.7833737647 H -3.9756621900 1.6390977924 -0.9419974161 H -6.1421918699 0.5350303531 -0.9298018999 H -4.2820765693 -3.3177214137 -0.3392108017 H -6.3309481538 -1.9246225142 -0.6076954915 C -1.5298471151 -3.5108608345 0.0089284765 C -1.9066489707 -4.5718432781 -0.7461704820 S -1.5216743003 -6.0510335710 0.1378454299 C -0.9793582555 -3.8404953775 1.3206180360 C -0.9097360916 -5.1655851884 1.5656077242 O -2.7255457724 -6.8151501157 0.4793211815 O -0.4131940076 -6.7560070067 -0.5244600191 H -0.6684123257 -3.0687291268 2.0189088914 H -2.3102242616 -4.5973948418 -1.7501683370 C -0.4329459909 -5.9358771371 2.7411817376 H -0.0932829564 -5.2616843177 3.5338097398 H 0.3993228655 -6.5949626901 2.4599469380 H -1.2341761503 -6.5729463445 3.1382524932 C 0.7982045946 1.1959445083 -0.4880815901 C -0.6346575176 1.2488637985 -0.4415121396 C 1.2634629823 2.5627430811 -0.5754432736 N -1.0185112479 2.5724353721 -0.3844959643 C 0.1135575353 3.3813321466 -0.4683065307 C 2.5020886445 3.1909662975 -0.7740581938 C 0.1683765067 4.7712628844 -0.4550438527 C 1.4187747171 5.3606186924 -0.6079685636 C 2.5670052026 4.5782322068 -0.7833737647 H 3.4073314224 2.6234755572 -0.9419974161 H 3.5344458125 5.0517790177 -0.9298018999 H -0.7321927423 5.3672477968 -0.3392108017 H 1.4987020869 6.4450731883 -0.6076954915 C -2.2755711143 3.0803168829 0.0089284765 C -3.0060079356 3.9371280838 -0.7461704820 S -4.4795116415 4.3433253859 0.1378454299 C -2.8362874323 2.7683968174 1.3206180360 C -4.0186599528 3.3706471602 1.5656077242 O -4.5393202446 5.7679669359 0.4793211815 O -5.6442766922 3.7358400106 -0.5244600191 H -2.3233912183 2.1132266176 2.0189088914 H -2.8263485934 4.2994103199 -1.7501683370 C -4.9241473990 3.3428807952 2.7411817376 H -4.5101108076 2.7116275688 3.5338097398 H -5.9110666594 2.9516575992 2.4599469380 H -5.0752504369 4.3553010711 3.1382524932 $end $rem jobtype SP exchange LRC-wPBEh LRC_DFT True omega 133 basis 6-31g(d) cis_n_roots 8 cis_singlets true cis_triplets true cis_convergence 8 max_scf_cycles 600 max_cis_cycles 50 scf_algorithm diis mem_static 2000 mem_total 10000 symmetry false sym_ignore true unrestricted false solvent_method PCM SET_ITER 300 IANLTY 200 MAKE_CUBE_FILES TRUE $end $pcm theory COSMO Solver Inversion Radii Bondi $end $solvent dielectric 2.38 $end $plots generated by Julien 150 -9.3309481538 10.2648660170 150 -9.8151501157 9.4450731883 150 -4.7501683370 6.5338097398 2 17 0 0 567 568 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 0.6366160284 -1.2892377105 -0.4880815901 2 C 1.3988765341 -0.0748023663 -0.4415121396 3 C 1.5876691204 -2.3755625799 -0.5754432736 4 N 2.7370500058 -0.4041610713 -0.3844959643 5 C 2.8715407699 -1.7890097837 -0.4683065307 6 C 1.5124135540 -3.7623554774 -0.7740581938 7 C 4.0478466127 -2.5314497744 -0.4550438527 8 C 3.9330446091 -3.9090042934 -0.6079685636 9 C 2.6813627943 -4.5122078205 -0.7833737647 10 H 0.5683307675 -4.2625733495 -0.9419974161 11 H 2.6077460574 -5.5868093708 -0.9298018999 12 H 5.0142693116 -2.0495263831 -0.3392108017 13 H 4.8322460668 -4.5204506741 -0.6076954915 14 C 3.8054182294 0.4305439517 0.0089284765 15 C 4.9126569063 0.6347151943 -0.7461704820 16 S 6.0011859418 1.7077081851 0.1378454299 17 C 3.8156456878 1.0720985601 1.3206180360 18 C 4.9283960443 1.7949380282 1.5656077242 19 O 7.2648660170 1.0471831798 0.4793211815 20 O 6.0574706997 3.0201669961 -0.5244600191 21 H 2.9918035440 0.9555025091 2.0189088914 22 H 5.1365728550 0.2979845219 -1.7501683370 23 C 5.3570933899 2.5929963419 2.7411817376 24 H 4.6033937640 2.5500567489 3.5338097398 25 H 5.5117437939 3.6433050909 2.4599469380 26 H 6.3094265871 2.2176452734 3.1382524932 27 C -1.4348206230 0.0932932022 -0.4880815901 28 C -0.7642190166 -1.1740614322 -0.4415121396 29 C -2.8511321027 -0.1871805011 -0.5754432736 30 N -1.7185387579 -2.1682743008 -0.3844959643 31 C -2.9850983052 -1.5923223629 -0.4683065307 32 C -4.0145021985 0.5713891799 -0.7740581938 33 C -4.2162231194 -2.2398131100 -0.4550438527 34 C -5.3518193262 -1.4516143990 -0.6079685636 35 C -5.2483679968 -0.0660243863 -0.7833737647 36 H -3.9756621900 1.6390977924 -0.9419974161 37 H -6.1421918699 0.5350303531 -0.9298018999 38 H -4.2820765693 -3.3177214137 -0.3392108017 39 H -6.3309481538 -1.9246225142 -0.6076954915 40 C -1.5298471151 -3.5108608345 0.0089284765 41 C -1.9066489707 -4.5718432781 -0.7461704820 42 S -1.5216743003 -6.0510335710 0.1378454299 43 C -0.9793582555 -3.8404953775 1.3206180360 44 C -0.9097360916 -5.1655851884 1.5656077242 45 O -2.7255457724 -6.8151501157 0.4793211815 46 O -0.4131940076 -6.7560070067 -0.5244600191 47 H -0.6684123257 -3.0687291268 2.0189088914 48 H -2.3102242616 -4.5973948418 -1.7501683370 49 C -0.4329459909 -5.9358771371 2.7411817376 50 H -0.0932829564 -5.2616843177 3.5338097398 51 H 0.3993228655 -6.5949626901 2.4599469380 52 H -1.2341761503 -6.5729463445 3.1382524932 53 C 0.7982045946 1.1959445083 -0.4880815901 54 C -0.6346575176 1.2488637985 -0.4415121396 55 C 1.2634629823 2.5627430811 -0.5754432736 56 N -1.0185112479 2.5724353721 -0.3844959643 57 C 0.1135575353 3.3813321466 -0.4683065307 58 C 2.5020886445 3.1909662975 -0.7740581938 59 C 0.1683765067 4.7712628844 -0.4550438527 60 C 1.4187747171 5.3606186924 -0.6079685636 61 C 2.5670052026 4.5782322068 -0.7833737647 62 H 3.4073314224 2.6234755572 -0.9419974161 63 H 3.5344458125 5.0517790177 -0.9298018999 64 H -0.7321927423 5.3672477968 -0.3392108017 65 H 1.4987020869 6.4450731883 -0.6076954915 66 C -2.2755711143 3.0803168829 0.0089284765 67 C -3.0060079356 3.9371280838 -0.7461704820 68 S -4.4795116415 4.3433253859 0.1378454299 69 C -2.8362874323 2.7683968174 1.3206180360 70 C -4.0186599528 3.3706471602 1.5656077242 71 O -4.5393202446 5.7679669359 0.4793211815 72 O -5.6442766922 3.7358400106 -0.5244600191 73 H -2.3233912183 2.1132266176 2.0189088914 74 H -2.8263485934 4.2994103199 -1.7501683370 75 C -4.9241473990 3.3428807952 2.7411817376 76 H -4.5101108076 2.7116275688 3.5338097398 77 H -5.9110666594 2.9516575992 2.4599469380 78 H -5.0752504369 4.3553010711 3.1382524932 ---------------------------------------------------------------- Nuclear Repulsion Energy = 7394.51873734 hartrees There are 189 alpha and 189 beta electrons Requested basis set is 6-31G(d) There are 261 shells and 831 basis functions Total QAlloc Memory Limit 10000 MB Mega-Array Size 1956 MB MEM_STATIC part 2000 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 4900 surface tesserae and discard 7964 interior tesserae Molecular Surface Area = 663.377 Angst**2 A cutoff of 1.0D-11 yielded 13347 shell pairs There are 148458 function pairs Smallest overlap matrix eigenvalue = 1.21E-04 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000084 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 378.000001 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 6 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 -3326.6496969478 2.94e-02 2 -3308.8092862638 3.34e-03 3 -3308.0418490254 4.93e-03 4 -3309.6304053353 4.91e-04 5 -3309.6484563123 1.63e-04 6 -3309.6504510599 5.46e-05 7 -3309.6507036541 1.44e-05 8 -3309.6507253652 6.24e-06 9 -3309.6507296534 2.32e-06 10 -3309.6507304619 8.54e-07 11 -3309.6507306325 3.51e-07 12 -3309.6507306517 2.11e-07 13 -3309.6507306570 4.73e-08 14 -3309.6507306563 2.61e-08 15 -3309.6507306552 8.98e-09 Convergence criterion met --------------------------------------- SCF time: CPU 3263.81s wall 661.00s ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.02849165 hartree = -17.87878324 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 = -0.02849165 hartree = -17.87878324 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -3309.65073066 Solute Internal Energy (H0) = -3309.62223900 Total Free Energy (H0 + V/2 + non-elec) = -3309.65073066 hartree = -2076837.17918819 kcal/mol *********************************************************** SCF energy in the final basis set = -3309.6507306552 Total energy in the final basis set = -3309.6507306552 MAX_CIS_SUBSPACE fits in available memory 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 Triplet excitation energies requested 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 8 0.000409 0.000058 2 0 8 0.000275 0.000058 3 0 8 0.000383 0.000064 4 0 8 0.000186 0.000048 5 0 8 0.000119 0.000029 6 0 8 0.000043 0.000013 7 0 8 0.000018 0.000006 8 0 8 0.000006 0.000002 9 0 8 0.000002 0.000001 10 0 8 0.000001 0.000000 11 2 6 0.000000 0.000000 12 6 2 0.000000 0.000000 13 7 1 0.000000 0.000000 14 8 0 0.000000 0.000000 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 15 0 8 0.000657 0.000090 16 0 8 0.000433 0.000081 17 0 8 0.000135 0.000023 18 0 8 0.000069 0.000014 19 0 8 0.000040 0.000011 20 0 8 0.000024 0.000007 21 0 8 0.000014 0.000005 22 0 8 0.000008 0.000003 23 0 8 0.000004 0.000002 24 0 8 0.000002 0.000001 25 0 8 0.000001 0.000000 26 4 4 0.000001 0.000000 27 6 2 0.000000 0.000000 28 6 2 0.000000 0.000000 29 6 2 0.000000 0.000000 30 6 2 0.000000 0.000000 31 7 1 0.000000 0.000000 32 7 1 0.000000 0.000000 33 8 0 0.000000 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 2.2616 Total energy for state 1: -3309.56761793 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 181) --> V( 3) amplitude = -0.3898 D( 182) --> V( 1) amplitude = 0.4268 D( 183) --> V( 2) amplitude = 0.4261 D( 187) --> V( 3) amplitude = 0.3059 D( 188) --> V( 1) amplitude = 0.3513 D( 189) --> V( 2) amplitude = 0.3482 Excited state 2: excitation energy (eV) = 2.2708 Total energy for state 2: -3309.56728058 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 181) --> V( 1) amplitude = -0.3380 D( 181) --> V( 2) amplitude = 0.2130 D( 182) --> V( 1) amplitude = 0.2966 D( 182) --> V( 3) amplitude = 0.2899 D( 183) --> V( 2) amplitude = -0.2987 D( 183) --> V( 3) amplitude = -0.3616 D( 187) --> V( 1) amplitude = 0.2625 D( 188) --> V( 1) amplitude = 0.2423 D( 188) --> V( 3) amplitude = 0.3040 D( 189) --> V( 2) amplitude = -0.2443 Excited state 3: excitation energy (eV) = 2.2709 Total energy for state 3: -3309.56727582 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 181) --> V( 1) amplitude = -0.2142 D( 181) --> V( 2) amplitude = -0.3380 D( 182) --> V( 2) amplitude = -0.2998 D( 182) --> V( 3) amplitude = 0.3602 D( 183) --> V( 1) amplitude = -0.2949 D( 183) --> V( 3) amplitude = 0.2931 D( 187) --> V( 2) amplitude = 0.2626 D( 188) --> V( 2) amplitude = -0.2426 D( 189) --> V( 1) amplitude = -0.2424 D( 189) --> V( 3) amplitude = 0.3054 Excited state 4: excitation energy (eV) = 2.7406 Total energy for state 4: -3309.55001594 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 181) --> V( 3) amplitude = 0.2828 D( 182) --> V( 1) amplitude = -0.2581 D( 183) --> V( 2) amplitude = -0.2578 D( 188) --> V( 1) amplitude = 0.5284 D( 189) --> V( 2) amplitude = 0.5275 Excited state 5: excitation energy (eV) = 2.7780 Total energy for state 5: -3309.54863987 au Multiplicity: Singlet Trans. Mom.: 0.0001 X 0.0137 Y -0.0086 Z Strength : 0.0000178215 D( 187) --> V( 3) amplitude = 0.2598 D( 188) --> V( 1) amplitude = 0.6081 D( 188) --> V( 2) amplitude = -0.2896 D( 189) --> V( 1) amplitude = 0.2960 D( 189) --> V( 2) amplitude = 0.5972 Excited state 6: excitation energy (eV) = 2.7933 Total energy for state 6: -3309.54808019 au Multiplicity: Singlet Trans. Mom.: -0.8080 X 0.7162 Y 0.0001 Z Strength : 0.0797867027 D( 187) --> V( 1) amplitude = 0.2735 D( 188) --> V( 1) amplitude = 0.4683 D( 188) --> V( 3) amplitude = 0.5579 D( 189) --> V( 2) amplitude = -0.4772 D( 189) --> V( 3) amplitude = 0.2614 Excited state 7: excitation energy (eV) = 2.7936 Total energy for state 7: -3309.54806926 au Multiplicity: Singlet Trans. Mom.: -0.7163 X -0.8081 Y -0.0001 Z Strength : 0.0798100099 D( 187) --> V( 2) amplitude = 0.2735 D( 188) --> V( 2) amplitude = -0.4727 D( 188) --> V( 3) amplitude = -0.2635 D( 189) --> V( 1) amplitude = -0.4666 D( 189) --> V( 3) amplitude = 0.5628 Excited state 8: excitation energy (eV) = 2.8039 Total energy for state 8: -3309.54768965 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 181) --> V( 1) amplitude = -0.2821 D( 182) --> V( 3) amplitude = 0.2274 D( 188) --> V( 1) amplitude = -0.5312 D( 188) --> V( 3) amplitude = -0.2781 D( 189) --> V( 2) amplitude = 0.5315 Excited state 9: excitation energy (eV) = 2.8041 Total energy for state 9: -3309.54768210 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 181) --> V( 2) amplitude = -0.2814 D( 183) --> V( 3) amplitude = 0.2292 D( 188) --> V( 2) amplitude = 0.5291 D( 189) --> V( 1) amplitude = 0.5321 D( 189) --> V( 3) amplitude = -0.2819 Excited state 10: excitation energy (eV) = 2.8556 Total energy for state 10: -3309.54578968 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 188) --> V( 2) amplitude = 0.6447 D( 189) --> V( 1) amplitude = -0.6436 Excited state 11: excitation energy (eV) = 2.9161 Total energy for state 11: -3309.54356486 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 188) --> V( 2) amplitude = 0.2802 D( 189) --> V( 1) amplitude = 0.2791 D( 189) --> V( 3) amplitude = 0.8239 Excited state 12: excitation energy (eV) = 2.9429 Total energy for state 12: -3309.54258063 au Multiplicity: Singlet Trans. Mom.: 0.0024 X -0.0032 Y -0.0913 Z Strength : 0.0006022082 D( 188) --> V( 1) amplitude = -0.3035 D( 188) --> V( 2) amplitude = -0.6200 D( 189) --> V( 1) amplitude = 0.6242 D( 189) --> V( 2) amplitude = -0.3018 Excited state 13: excitation energy (eV) = 2.9926 Total energy for state 13: -3309.54075480 au Multiplicity: Singlet Trans. Mom.: 0.7182 X -0.2125 Y 0.0004 Z Strength : 0.0411253614 D( 188) --> V( 2) amplitude = 0.4457 D( 188) --> V( 3) amplitude = -0.2566 D( 189) --> V( 1) amplitude = 0.4415 D( 189) --> V( 3) amplitude = 0.6857 Excited state 14: excitation energy (eV) = 2.9930 Total energy for state 14: -3309.54073955 au Multiplicity: Singlet Trans. Mom.: -0.2122 X -0.7179 Y 0.0003 Z Strength : 0.0410930314 D( 188) --> V( 1) amplitude = -0.4386 D( 188) --> V( 3) amplitude = 0.6899 D( 189) --> V( 2) amplitude = 0.4414 D( 189) --> V( 3) amplitude = 0.2589 Excited state 15: excitation energy (eV) = 3.8057 Total energy for state 15: -3309.51087538 au Multiplicity: Singlet Trans. Mom.: -0.4576 X -0.0454 Y -0.0033 Z Strength : 0.0197181488 D( 185) --> V( 3) amplitude = 0.2698 D( 187) --> V( 1) amplitude = 0.8305 Excited state 16: excitation energy (eV) = 3.8060 Total energy for state 16: -3309.51086305 au Multiplicity: Singlet Trans. Mom.: 0.0451 X -0.4573 Y 0.0052 Z Strength : 0.0196944409 D( 186) --> V( 3) amplitude = 0.2719 D( 187) --> V( 2) amplitude = 0.8303 --------------------------------------------------- SETman timing summary (seconds) CPU time 23522.59s System time 0.00s Wall time 4437.36s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1319 -89.1319 -89.1319 -19.2094 -19.2094 -19.2093 -19.2086 -19.2086 -19.2086 -14.4587 -14.4587 -14.4587 -10.3299 -10.3299 -10.3299 -10.2972 -10.2972 -10.2972 -10.2966 -10.2966 -10.2966 -10.2820 -10.2819 -10.2819 -10.2818 -10.2818 -10.2818 -10.2798 -10.2798 -10.2798 -10.2574 -10.2573 -10.2573 -10.2519 -10.2519 -10.2519 -10.2512 -10.2512 -10.2512 -10.2409 -10.2409 -10.2409 -10.2376 -10.2376 -10.2376 -10.2376 -10.2375 -10.2375 -10.2309 -10.2309 -10.2309 -8.1976 -8.1976 -8.1975 -6.1516 -6.1516 -6.1516 -6.1510 -6.1510 -6.1510 -6.1508 -6.1508 -6.1508 -1.1866 -1.1866 -1.1866 -1.0954 -1.0884 -1.0884 -1.0791 -1.0791 -1.0791 -0.9751 -0.9711 -0.9711 -0.9272 -0.9272 -0.9263 -0.9227 -0.8843 -0.8843 -0.8649 -0.8564 -0.8563 -0.8268 -0.8233 -0.8233 -0.8204 -0.8057 -0.8057 -0.7954 -0.7934 -0.7934 -0.7683 -0.7604 -0.7604 -0.7176 -0.7176 -0.7085 -0.6934 -0.6851 -0.6850 -0.6682 -0.6570 -0.6570 -0.6439 -0.6439 -0.6435 -0.6359 -0.6359 -0.6266 -0.6108 -0.6072 -0.6072 -0.5786 -0.5742 -0.5742 -0.5677 -0.5557 -0.5543 -0.5543 -0.5495 -0.5495 -0.5419 -0.5386 -0.5386 -0.5366 -0.5249 -0.5249 -0.5217 -0.5153 -0.5153 -0.5113 -0.5096 -0.5096 -0.5074 -0.5043 -0.5043 -0.5001 -0.4987 -0.4987 -0.4986 -0.4980 -0.4980 -0.4933 -0.4870 -0.4870 -0.4808 -0.4682 -0.4669 -0.4668 -0.4597 -0.4597 -0.4379 -0.4357 -0.4357 -0.4278 -0.4250 -0.4203 -0.4203 -0.4134 -0.4134 -0.4076 -0.4041 -0.4041 -0.4013 -0.4006 -0.4006 -0.3995 -0.3976 -0.3976 -0.3830 -0.3721 -0.3721 -0.3683 -0.3670 -0.3669 -0.3582 -0.3526 -0.3526 -0.3238 -0.3200 -0.3200 -0.3098 -0.3069 -0.3068 -0.2855 -0.2522 -0.2522 -- Virtual -- -0.0501 -0.0501 -0.0486 0.0077 0.0077 0.0321 0.0529 0.0562 0.0562 0.0830 0.0833 0.0833 0.0931 0.0931 0.0949 0.1021 0.1021 0.1239 0.1270 0.1270 0.1286 0.1297 0.1298 0.1527 0.1578 0.1578 0.1615 0.1616 0.1617 0.1758 0.1795 0.1795 0.1796 0.1827 0.1828 0.1945 0.1974 0.1974 0.2020 0.2081 0.2081 0.2174 0.2194 0.2200 0.2200 0.2226 0.2226 0.2247 0.2280 0.2281 0.2336 0.2421 0.2421 0.2494 0.2542 0.2542 0.2566 0.2575 0.2575 0.2593 0.2682 0.2682 0.2689 0.2832 0.2866 0.2866 0.3062 0.3065 0.3065 0.3168 0.3168 0.3201 0.3280 0.3289 0.3289 0.3475 0.3475 0.3525 0.3665 0.3666 0.3752 0.3896 0.3896 0.3930 0.4022 0.4022 0.4102 0.4111 0.4126 0.4126 0.4194 0.4194 0.4250 0.4311 0.4347 0.4347 0.4562 0.4562 0.4613 0.4613 0.4624 0.4738 0.4863 0.4863 0.4880 0.4917 0.4917 0.4955 0.5109 0.5110 0.5184 0.5221 0.5221 0.5282 0.5405 0.5405 0.5474 0.5566 0.5567 0.5570 0.5749 0.5751 0.5751 0.5783 0.5819 0.5820 0.5920 0.5976 0.5977 0.5985 0.6043 0.6043 0.6084 0.6094 0.6095 0.6179 0.6223 0.6223 0.6252 0.6303 0.6346 0.6346 0.6401 0.6401 0.6426 0.6510 0.6510 0.6525 0.6570 0.6570 0.6637 0.6637 0.6657 0.6677 0.6724 0.6724 0.6796 0.6796 0.6831 0.6846 0.6846 0.6891 0.6964 0.6964 0.7021 0.7111 0.7245 0.7298 0.7298 0.7303 0.7338 0.7362 0.7362 0.7544 0.7544 0.7630 0.7646 0.7646 0.7734 0.7734 0.7837 0.7886 0.7951 0.7951 0.8115 0.8121 0.8121 0.8291 0.8291 0.8373 0.8403 0.8403 0.8448 0.8516 0.8535 0.8535 0.8587 0.8587 0.8628 0.8665 0.8665 0.8742 0.8787 0.8825 0.8825 0.8884 0.8884 0.8914 0.8941 0.8941 0.9006 0.9063 0.9063 0.9099 0.9160 0.9177 0.9177 0.9224 0.9224 0.9271 0.9271 0.9278 0.9311 0.9348 0.9351 0.9351 0.9360 0.9407 0.9407 0.9477 0.9477 0.9618 0.9668 0.9669 0.9763 0.9763 0.9787 0.9818 0.9852 0.9897 0.9897 1.0003 1.0003 1.0019 1.0077 1.0077 1.0141 1.0218 1.0219 1.0264 1.0332 1.0332 1.0376 1.0479 1.0480 1.0498 1.0579 1.0579 1.0581 1.0658 1.0662 1.0663 1.0800 1.0800 1.0813 1.0951 1.1018 1.1018 1.1082 1.1089 1.1089 1.1173 1.1193 1.1193 1.1412 1.1440 1.1440 1.1575 1.1575 1.1736 1.1826 1.1826 1.1831 1.1925 1.2053 1.2053 1.2156 1.2165 1.2165 1.2263 1.2263 1.2289 1.2373 1.2406 1.2406 1.2628 1.2674 1.2674 1.2750 1.2750 1.2770 1.2812 1.2813 1.2856 1.2971 1.2972 1.3054 1.3205 1.3206 1.3293 1.3293 1.3305 1.3378 1.3378 1.3391 1.3482 1.3690 1.3690 1.3785 1.3833 1.3833 1.3922 1.4060 1.4060 1.4061 1.4261 1.4288 1.4288 1.4475 1.4475 1.4728 1.4728 1.4750 1.4787 1.4897 1.4897 1.4969 1.5005 1.5005 1.5120 1.5179 1.5180 1.5259 1.5259 1.5302 1.5327 1.5327 1.5430 1.5493 1.5493 1.5499 1.5690 1.5697 1.5697 1.5803 1.5803 1.5811 1.6287 1.6321 1.6322 1.6487 1.6511 1.6512 1.6666 1.6704 1.6704 1.7006 1.7007 1.7033 1.7195 1.7323 1.7388 1.7388 1.7463 1.7642 1.7642 1.7692 1.7692 1.7807 1.7898 1.7903 1.7903 1.7985 1.7997 1.7997 1.8159 1.8159 1.8183 1.8256 1.8256 1.8385 1.8385 1.8389 1.8516 1.8533 1.8533 1.8648 1.8648 1.8663 1.8751 1.8752 1.8780 1.8817 1.8884 1.8884 1.8917 1.8987 1.9001 1.9001 1.9125 1.9173 1.9174 1.9203 1.9203 1.9258 1.9331 1.9331 1.9372 1.9507 1.9507 1.9539 1.9690 1.9708 1.9708 1.9752 1.9752 1.9803 1.9911 1.9911 1.9918 2.0073 2.0073 2.0151 2.0204 2.0204 2.0337 2.0523 2.0523 2.0630 2.0775 2.0854 2.0854 2.0992 2.1040 2.1040 2.1051 2.1053 2.1053 2.1224 2.1224 2.1283 2.1396 2.1396 2.1456 2.1582 2.1583 2.1675 2.1708 2.1708 2.1853 2.1853 2.1858 2.2011 2.2064 2.2064 2.2166 2.2237 2.2237 2.2373 2.2373 2.2402 2.2452 2.2492 2.2492 2.2644 2.2644 2.2735 2.2859 2.2859 2.2936 2.2971 2.2971 2.3004 2.3004 2.3074 2.3153 2.3160 2.3160 2.3180 2.3185 2.3278 2.3278 2.3397 2.3397 2.3399 2.3467 2.3516 2.3516 2.3795 2.3795 2.3811 2.3892 2.3892 2.3969 2.4050 2.4051 2.4154 2.4371 2.4371 2.4531 2.4531 2.4589 2.4773 2.4802 2.4802 2.4831 2.5130 2.5130 2.5270 2.5377 2.5377 2.5661 2.5661 2.5784 2.6028 2.6028 2.6028 2.6143 2.6143 2.6334 2.6715 2.6935 2.6935 2.6979 2.6979 2.7086 2.7126 2.7126 2.7127 2.7262 2.7262 2.7318 2.7429 2.7429 2.7556 2.7827 2.7840 2.7840 2.7935 2.8006 2.8006 2.8071 2.8087 2.8087 2.8282 2.8282 2.8311 2.8596 2.8626 2.8626 2.8742 2.8742 2.8763 2.9041 2.9041 2.9172 2.9359 2.9360 2.9483 2.9835 3.0052 3.0052 3.0289 3.0289 3.0537 3.0537 3.0625 3.0773 3.0976 3.1670 3.1670 3.2370 3.2370 3.2594 3.3964 3.4094 3.4094 3.5052 3.5083 3.5083 3.6479 3.9459 3.9479 3.9479 4.0131 4.0131 4.0173 4.0328 4.0338 4.0338 4.1590 4.1639 4.1639 4.1704 4.1746 4.1747 4.2105 4.2142 4.2142 4.2254 4.2254 4.2278 4.2432 4.2692 4.2692 4.2895 4.3100 4.3100 4.3434 4.3535 4.3535 4.4138 4.4138 4.4207 4.4863 4.4863 4.4948 4.4975 4.5409 4.5409 4.5414 4.5611 4.5611 4.6366 4.6366 4.6515 4.7514 4.7514 4.8062 4.9035 4.9035 5.0424 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.011848 2 C 0.239825 3 C 0.057460 4 N -0.793446 5 C 0.303962 6 C -0.202387 7 C -0.212765 8 C -0.195355 9 C -0.208425 10 H 0.191774 11 H 0.188747 12 H 0.201740 13 H 0.186796 14 C 0.222038 15 C -0.441645 16 S 1.167289 17 C -0.072262 18 C -0.193745 19 O -0.513747 20 O -0.535992 21 H 0.233533 22 H 0.271662 23 C -0.590935 24 H 0.220620 25 H 0.231968 26 H 0.230959 27 C 0.012169 28 C 0.240215 29 C 0.057272 30 N -0.793212 31 C 0.304364 32 C -0.202488 33 C -0.212824 34 C -0.195265 35 C -0.208409 36 H 0.191624 37 H 0.188765 38 H 0.201735 39 H 0.186775 40 C 0.222142 41 C -0.442159 42 S 1.167783 43 C -0.072521 44 C -0.193744 45 O -0.513806 46 O -0.536024 47 H 0.233549 48 H 0.271725 49 C -0.590918 50 H 0.220619 51 H 0.231978 52 H 0.230959 53 C 0.012317 54 C 0.239816 55 C 0.057402 56 N -0.793482 57 C 0.304454 58 C -0.202388 59 C -0.212759 60 C -0.195416 61 C -0.208299 62 H 0.191695 63 H 0.188742 64 H 0.201777 65 H 0.186775 66 C 0.222056 67 C -0.441980 68 S 1.167533 69 C -0.072331 70 C -0.193813 71 O -0.513811 72 O -0.536019 73 H 0.233595 74 H 0.271672 75 C -0.590829 76 H 0.220593 77 H 0.231981 78 H 0.230900 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0008 Y -0.0006 Z 7.2895 Tot 7.2895 Quadrupole Moments (Debye-Ang) XX -360.6343 XY 0.0093 YY -360.6138 XZ -0.0028 YZ -0.0026 ZZ -285.0293 Octopole Moments (Debye-Ang^2) XXX -214.9494 XXY -200.1650 XYY 214.9039 YYY 200.0939 XXZ 68.0393 XYZ 0.0033 YYZ 68.0553 XZZ 0.0032 YZZ -0.0110 ZZZ 32.7408 Hexadecapole Moments (Debye-Ang^3) XXXX -26294.0293 XXXY 0.0710 XXYY -8764.5486 XYYY 0.1176 YYYY -26293.5030 XXXZ -180.4700 XXYZ 530.2104 XYYZ 180.3648 YYYZ -530.3471 XXZZ -3797.3223 XYZZ 0.0622 YYZZ -3797.2567 XZZZ 0.0271 YZZZ -0.0194 ZZZZ -2016.7159 ----------------------------------------------------------------- Created directory /scratch/qchem/qchem181761/plots Plotting density Total job time: 8752.28s(wall), 45831.97s(cpu) Mon Aug 22 11:57:19 2022 ************************************************************* * * * Thank you very much for using Q-Chem. 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