Running Job 1 of 1 AVTZ/CBD_sf_cis_avtz.inp qchem AVTZ/CBD_sf_cis_avtz.inp_9543.0 /mnt/beegfs/tmpdir/qchem9543/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_cis_avtz.inp_9543.0 /mnt/beegfs/tmpdir/qchem9543/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, C. F. Williams, Q. Wu, X. Xu, W. Zhang Please cite Q-Chem as follows: Y. Shao et al., Mol. Phys. 113, 184-215 (2015) DOI: 10.1080/00268976.2014.952696 Q-Chem 5.2.1 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ Q-Chem begins on Fri Mar 19 12:03:52 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem9543// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 NAlpha2: 30 NElect 28 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-CIS $end $molecule 0 3 C 0.000000 1.017702 0.000000 C 1.017702 -0.000000 0.000000 C -1.017702 0.000000 0.000000 C -0.000000 -1.017702 0.000000 H 0.000000 2.092429 0.000000 H 2.092429 -0.000000 0.000000 H -0.000000 -2.092429 0.000000 H -2.092429 0.000000 0.000000 $end $rem JOBTYPE = sp METHOD = HF BASIS = aug-cc-pVTZ SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 10 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.0177020000 -0.0000000000 0.0000000000 2 C 0.0000000000 1.0177020000 -0.0000000000 3 C -0.0000000000 -1.0177020000 0.0000000000 4 C -1.0177020000 0.0000000000 -0.0000000000 5 H 2.0924290000 -0.0000000000 0.0000000000 6 H 0.0000000000 2.0924290000 -0.0000000000 7 H -2.0924290000 0.0000000000 -0.0000000000 8 H -0.0000000000 -2.0924290000 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D4h NOp = 16 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 99.44981958 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVTZ There are 92 shells and 276 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) C ( 2) 1.439248 C ( 3) 1.439248 2.035404 C ( 4) 2.035404 1.439248 1.439248 H ( 5) 1.074727 2.326795 2.326795 3.110131 H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 H ( 7) H ( 8) 2.959141 A cutoff of 1.0D-12 yielded 4260 shell pairs There are 38516 function pairs ( 51904 Cartesian) Smallest overlap matrix eigenvalue = 3.12E-06 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000023 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 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 ----------------------------------------------------------------------- Hartree-Fock A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.1839420079 1.29e-02 2 -153.6595138658 8.93e-04 3 -153.7023335400 2.39e-04 4 -153.7060405837 7.83e-05 5 -153.7063173238 2.06e-05 6 -153.7063580389 9.30e-06 7 -153.7063697457 3.28e-06 8 -153.7063713410 6.24e-07 9 -153.7063714516 1.23e-07 10 -153.7063714154 2.30e-08 11 -153.7063714439 5.66e-09 12 -153.7063714496 1.74e-09 13 -153.7063714240 1.73e-09 14 -153.7063714433 1.45e-09 15 -153.7063714734 8.93e-10 Convergence criterion met --------------------------------------- SCF time: CPU 76.89s wall 77.00s = 2.018787153 SCF energy in the final basis set = -153.7063714734 Total energy in the final basis set = -153.7063714734 Spin-flip UCIS calculation will be performed CIS energy converged when residual is below 10e- 6 NRoots was altered as: 10 --> 12 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 12 0.008310 0.001728 2 0 12 0.003517 0.000643 3 0 12 0.001219 0.000153 4 0 12 0.000987 0.000340 5 1 11 0.000387 0.000141 6 4 8 0.000197 0.000076 7 4 8 0.000168 0.000073 8 7 5 0.000088 0.000039 9 9 3 0.000031 0.000012 10 10 2 0.000010 0.000003 11 12 0 0.000006 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.1037 Total energy for state 1: -153.71018192 au : 0.1138 S( 1) --> V( 3) amplitude = 0.5521 alpha S( 1) --> V( 15) amplitude = 0.3873 alpha S( 2) --> V( 4) amplitude = 0.5521 alpha S( 2) --> V( 16) amplitude = -0.3873 alpha Excited state 2: excitation energy (eV) = 0.2018 Total energy for state 2: -153.69895678 au : 2.0530 S( 1) --> V( 3) amplitude = 0.5685 alpha S( 1) --> V( 15) amplitude = 0.3924 alpha S( 2) --> V( 4) amplitude = -0.5685 alpha S( 2) --> V( 16) amplitude = 0.3924 alpha Excited state 3: excitation energy (eV) = 2.4721 Total energy for state 3: -153.61552425 au : 0.0500 S( 1) --> V( 4) amplitude = 0.6053 alpha S( 1) --> V( 16) amplitude = -0.3495 alpha S( 2) --> V( 3) amplitude = -0.6053 alpha S( 2) --> V( 15) amplitude = -0.3495 alpha Excited state 4: excitation energy (eV) = 2.9492 Total energy for state 4: -153.59799191 au : 0.0391 S( 1) --> V( 4) amplitude = 0.6132 alpha S( 1) --> V( 16) amplitude = -0.3414 alpha S( 2) --> V( 3) amplitude = 0.6132 alpha S( 2) --> V( 15) amplitude = 0.3414 alpha Excited state 5: excitation energy (eV) = 5.1227 Total energy for state 5: -153.51811396 au : 1.0263 S( 2) --> S( 1) amplitude = 0.8886 alpha S( 2) --> V( 14) amplitude = 0.3990 alpha Excited state 6: excitation energy (eV) = 5.1227 Total energy for state 6: -153.51811396 au : 1.0263 S( 1) --> S( 1) amplitude = 0.8886 alpha S( 1) --> V( 14) amplitude = 0.3990 alpha Excited state 7: excitation energy (eV) = 5.4527 Total energy for state 7: -153.50598670 au : 1.0322 S( 1) --> S( 2) amplitude = -0.5996 alpha S( 1) --> V( 7) amplitude = -0.2887 alpha S( 1) --> V( 12) amplitude = 0.1610 alpha S( 2) --> V( 1) amplitude = 0.5996 alpha S( 2) --> V( 8) amplitude = 0.2887 alpha S( 2) --> V( 13) amplitude = 0.1610 alpha Excited state 8: excitation energy (eV) = 5.5604 Total energy for state 8: -153.50203064 au : 1.0266 S( 1) --> S( 2) amplitude = 0.6128 alpha S( 1) --> V( 7) amplitude = 0.2594 alpha S( 1) --> V( 12) amplitude = -0.1756 alpha S( 2) --> V( 1) amplitude = 0.6128 alpha S( 2) --> V( 8) amplitude = 0.2594 alpha S( 2) --> V( 13) amplitude = 0.1756 alpha Excited state 9: excitation energy (eV) = 5.7153 Total energy for state 9: -153.49633709 au : 1.0239 S( 1) --> V( 1) amplitude = 0.6138 alpha S( 1) --> V( 8) amplitude = 0.3038 alpha S( 2) --> S( 2) amplitude = -0.6138 alpha S( 2) --> V( 7) amplitude = -0.3038 alpha Excited state 10: excitation energy (eV) = 5.8149 Total energy for state 10: -153.49267831 au : 1.0210 S( 1) --> V( 1) amplitude = 0.6282 alpha S( 1) --> V( 8) amplitude = 0.2733 alpha S( 2) --> S( 2) amplitude = 0.6282 alpha S( 2) --> V( 7) amplitude = 0.2733 alpha Excited state 11: excitation energy (eV) = 6.2741 Total energy for state 11: -153.47580198 au : 1.0285 S( 2) --> V( 2) amplitude = 0.5419 alpha S( 2) --> V( 9) amplitude = 0.6846 alpha S( 2) --> V( 10) amplitude = -0.2954 alpha S( 2) --> V( 20) amplitude = -0.2368 alpha S( 2) --> V( 32) amplitude = -0.1705 alpha Excited state 12: excitation energy (eV) = 6.2741 Total energy for state 12: -153.47580198 au : 1.0285 S( 1) --> V( 2) amplitude = 0.5419 alpha S( 1) --> V( 9) amplitude = -0.6846 alpha S( 1) --> V( 10) amplitude = -0.2954 alpha S( 1) --> V( 20) amplitude = 0.2368 alpha S( 1) --> V( 32) amplitude = 0.1705 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 540.27s System time 0.00s Wall time 562.75s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g -0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290 3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg -- Virtual -- 0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 Eu 5 Eu 0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141 2 Eg 2 Eg 5 A1g 1 B2u 4 B1g 6 Eu 6 Eu 6 A1g 0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g 0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339 3 A2u 3 B2g 6 B1g 3 Eg 3 Eg 9 Eu 9 Eu 8 A1g 0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420 1 B1u 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u 10 Eu 10 Eu 0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 4 B2u 7 B1g 0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587 4 A2u 13 Eu 13 Eu 3 A2g 1 A1u 5 A2u 8 B1g 5 Eg 0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 10 B1g 0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu 0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958 6 A2u 2 B1u 7 Eg 7 Eg 13 A1g 17 Eu 17 Eu 5 A2g 0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.053 11 B1g 14 A1g 6 B2g 8 Eg 8 Eg 7 A2u 18 Eu 18 Eu 1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183 12 B1g 19 Eu 19 Eu 3 B1u 7 B2g 15 A1g 6 B2u 20 Eu 1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272 20 Eu 13 B1g 2 A1u 9 Eg 9 Eg 10 Eg 10 Eg 21 Eu 1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448 21 Eu 14 B1g 6 A2g 8 A2u 15 B1g 16 A1g 17 A1g 22 Eu 1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620 22 Eu 7 B2u 23 Eu 23 Eu 3 A1u 8 B2g 9 A2u 11 Eg 1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu 1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u 16 B1g 13 Eg 1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091 13 Eg 17 B1g 26 Eu 26 Eu 27 Eu 27 Eu 9 B2u 19 A1g 2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380 18 B1g 14 Eg 14 Eg 10 B2g 28 Eu 28 Eu 10 B2u 9 A2g 2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870 4 A1u 29 Eu 29 Eu 19 B1g 10 A2g 20 A1g 11 A2u 30 Eu 2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201 30 Eu 20 B1g 21 A1g 12 A2u 22 A1g 15 Eg 15 Eg 11 B2g 3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397 13 A2u 5 B1u 11 B2u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu 3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g 17 Eg 17 Eg 3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu 3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960 24 A1g 22 B1g 25 A1g 12 B2u 5 A1u 19 Eg 19 Eg 35 Eu 3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192 35 Eu 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg 4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u 4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g 4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 15 B2u 5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460 26 B1g 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g 27 B1g 14 A2g 5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu 6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g 7.718 14.913 15.774 17.200 17.200 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu Beta MOs, Unrestricted -- Occupied -- -11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.690 -0.536 -0.507 -0.507 -0.385 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u -- Virtual -- 0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102 4 A1g 4 Eu 4 Eu 3 B1g 1 Eg 1 Eg 2 A2u 2 B2g 0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143 5 Eu 5 Eu 5 A1g 4 B1g 1 B2u 6 Eu 6 Eu 6 A1g 0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276 2 Eg 2 Eg 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341 5 B1g 3 A2u 2 B2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg 0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423 3 Eg 8 A1g 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 10 Eu 0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495 10 Eu 3 B2u 10 A1g 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu 0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577 7 B1g 4 B2u 13 Eu 13 Eu 4 A2u 3 A2g 1 A1u 8 B1g 0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702 5 A2u 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884 5 B2g 10 B1g 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951 16 Eu 16 Eu 6 A2u 7 Eg 7 Eg 2 B1u 13 A1g 17 Eu 0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055 17 Eu 5 A2g 11 B1g 14 A1g 6 B2g 8 Eg 8 Eg 7 A2u 1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143 12 B1g 18 Eu 18 Eu 19 Eu 19 Eu 3 B1u 7 B2g 15 A1g 1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271 6 B2u 20 Eu 20 Eu 13 B1g 2 A1u 9 Eg 9 Eg 10 Eg 1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422 10 Eg 21 Eu 21 Eu 14 B1g 6 A2g 8 A2u 15 B1g 16 A1g 1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548 17 A1g 22 Eu 22 Eu 7 B2u 23 Eu 23 Eu 3 A1u 8 B2g 1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739 9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920 8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u 1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072 16 B1g 26 Eu 26 Eu 17 B1g 13 Eg 13 Eg 27 Eu 27 Eu 2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278 9 B2u 19 A1g 18 B1g 14 Eg 14 Eg 10 B2g 28 Eu 28 Eu 2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640 10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 19 B1g 10 A2g 20 A1g 2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172 11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 22 A1g 12 A2u 15 Eg 3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390 15 Eg 11 B2g 13 A2u 5 B1u 11 B2u 31 Eu 31 Eu 12 B2g 3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585 32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u 3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767 17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953 34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 5 A1u 12 B2u 19 Eg 3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145 19 Eg 35 Eu 35 Eu 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320 12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618 6 A1u 13 B2u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972 13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393 15 B2g 15 B2u 26 B1g 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g 5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922 27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923 43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 6.923 7.160 7.721 14.921 15.783 17.208 17.208 45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.566987 0.558906 2 C -0.566987 0.558906 3 C -0.566987 0.558906 4 C -0.566987 0.558906 5 H 0.566987 -0.058906 6 H 0.566987 -0.058906 7 H 0.566987 -0.058906 8 H 0.566987 -0.058906 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -21.7042 XY -0.0000 YY -21.7042 XZ 0.0000 YZ 0.0000 ZZ -27.7380 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -0.0000 XYZ -0.0000 YYZ -0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ -0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -108.4122 XXXY 0.0000 XXYY -45.3815 XYYY 0.0000 YYYY -108.4122 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -30.9184 XYZZ -0.0000 YYZZ -30.9184 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.9482 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriMar1912:14:362021FriMar1912:14:362021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.706371\\@ Total job time: 643.14s(wall), 618.03s(cpu) Fri Mar 19 12:14:36 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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