Running Job 1 of 1 cbutadiene_square_sf_cis.inp qchem cbutadiene_square_sf_cis.inp_38378.0 /mnt/beegfs/tmpdir/qchem38378/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_cis.inp_38378.0 /mnt/beegfs/tmpdir/qchem38378/ 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 Mon Dec 21 08:16:21 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem38378// 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 C 1 cc C 2 cc 1 ccc C 3 cc 2 ccc 1 dihc H 1 hc 2 hcc 3 dihh H 2 hc 3 hcc 4 dihh H 3 hc 4 hcc 1 dihh H 4 hc 1 hcc 2 dihh cc 1.439000 ccc 90.000 ccc 90.000 dihc 0.000 hc 1.073000 hcc 135.000 dihh 180.000 $end $rem JOBTYPE = sp METHOD = HF BASIS = CC-PVTZ PURECART = 2222 SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 20 CIS_SINGLETS = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.0175266581 -0.0000000000 -0.0000000000 2 C -0.0000000000 1.0175266581 0.0000000000 3 C -1.0175266581 0.0000000000 0.0000000000 4 C -0.0000000000 -1.0175266581 -0.0000000000 5 H 2.0905266581 -0.0000000000 -0.0000000000 6 H -0.0000000000 2.0905266581 -0.0000000000 7 H -2.0905266581 -0.0000000000 0.0000000000 8 H 0.0000000000 -2.0905266581 -0.0000000000 ---------------------------------------------------------------- Molecular Point Group D4h NOp = 16 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 99.49319151 hartrees There are 15 alpha and 13 beta electrons Q-Chem warning in module forms1/BasisType.C, line 1983: You are not using the predefined 5D/6D in this basis set. Requested basis set is cc-pVTZ There are 64 shells and 200 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) 1.439000 C ( 3) 2.035053 1.439000 C ( 4) 1.439000 2.035053 1.439000 H ( 5) 1.073000 2.325008 3.108053 2.325008 H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 H ( 7) H ( 8) 2.956451 A cutoff of 1.0D-12 yielded 2054 shell pairs There are 20304 function pairs Smallest overlap matrix eigenvalue = 3.56E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 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 10.376820 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 -36.8510743982 3.57e-02 2 -22.4446115747 8.94e-02 3 -35538.5187241025 3.90e+02 4 -35204.7072000789 3.83e+02 5 -35129.3249355195 3.81e+02 6 -34207.2588958865 3.74e+02 7 -34317.3194266542 3.71e+02 8 -34090.3077798980 3.71e+02 9 -30554.5184474533 3.44e+02 10 -30191.4492174965 3.43e+02 11 -29419.6705915995 3.34e+02 12 -29375.9659002242 3.34e+02 13 -29809.6435923873 3.35e+02 14 -29644.7067766057 3.36e+02 15 -29228.0356055243 3.34e+02 16 -29601.0089249670 3.34e+02 17 -1016.6164721521 4.63e+00 18 60.2155212205 1.20e-01 19 -130.6794008718 3.42e-02 20 -157.1038930953 3.94e+00 21 399684.0629353651 1.55e+03 22 7275.9157290089 4.16e+01 23 -90.7668795742 6.83e+00 24 -140.0624505949 4.52e+00 25 -151.3699553440 3.80e+00 26 -170.1276092450 2.77e+00 27 -163.8831561989 3.06e+00 28 -165.5569922787 3.18e+00 29 -189.4036677023 1.90e+00 30 -191.9720718347 1.45e+00 31 -178.5727945070 2.54e+00 32 -184.5087270811 1.88e+00 33 -182.8476933833 2.07e+00 34 -146.9504481720 1.65e-02 35 -125.7652599972 3.27e-02 36 -152.0913066478 9.31e-03 37 -217.7176793833 4.42e-01 38 -217.1512625989 4.42e-01 39 -187.0836289033 3.43e-01 40 -34659.8061288821 2.33e+02 41 -221.0886926633 4.73e-01 42 -207.3945292505 5.83e-01 43 -5966.6611529148 2.53e+01 44 -597.2286751384 1.37e+00 45 -153.6559843068 1.50e-03 46 -153.7036187953 3.02e-04 47 -153.7053424320 7.94e-05 48 -153.7054684917 2.57e-05 49 -153.7054800387 2.87e-06 50 -153.7054803831 1.17e-06 51 -153.7054804745 4.06e-07 52 -153.7054804876 9.29e-08 53 -153.7054804879 1.80e-08 54 -153.7054804882 2.17e-09 55 -153.7054804883 6.22e-10 Convergence criterion met --------------------------------------- SCF time: CPU 51.40s wall 51.00s = 2.017409321 SCF energy in the final basis set = -153.7054804883 Total energy in the final basis set = -153.7054804883 Spin-flip UCIS calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 20 0.023068 0.002150 2 0 20 0.007488 0.001217 3 0 20 0.005007 0.000800 4 0 20 0.008885 0.001452 5 2 18 0.002991 0.000572 6 4 16 0.000783 0.000205 7 7 13 0.000117 0.000028 8 15 5 0.000021 0.000005 9 20 0 0.000008 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.1172 Total energy for state 1: -153.70978576 au : 0.1128 D( 10) --> V( 5) amplitude = -0.1690 S( 1) --> S( 1) amplitude = 0.6752 alpha S( 2) --> S( 2) amplitude = 0.6752 alpha Excited state 2: excitation energy (eV) = 0.1995 Total energy for state 2: -153.69814745 au : 2.0491 S( 1) --> S( 1) amplitude = -0.6917 alpha S( 2) --> S( 2) amplitude = 0.6917 alpha Excited state 3: excitation energy (eV) = 2.5329 Total energy for state 3: -153.61239818 au : 0.0388 S( 1) --> S( 2) amplitude = 0.7002 alpha S( 2) --> S( 1) amplitude = -0.7002 alpha Excited state 4: excitation energy (eV) = 3.0074 Total energy for state 4: -153.59496210 au : 0.0282 S( 1) --> S( 2) amplitude = 0.7026 alpha S( 2) --> S( 1) amplitude = 0.7026 alpha Excited state 5: excitation energy (eV) = 6.0470 Total energy for state 5: -153.48325664 au : 1.0247 D( 10) --> S( 1) amplitude = -0.6394 S( 1) --> V( 5) amplitude = 0.6930 alpha S( 1) --> V( 22) amplitude = 0.2394 alpha Excited state 6: excitation energy (eV) = 6.0470 Total energy for state 6: -153.48325664 au : 1.0247 D( 10) --> S( 2) amplitude = -0.6394 S( 2) --> V( 5) amplitude = 0.6930 alpha S( 2) --> V( 22) amplitude = 0.2394 alpha Excited state 7: excitation energy (eV) = 6.7900 Total energy for state 7: -153.45595117 au : 1.0416 S( 2) --> V( 1) amplitude = 0.8710 alpha S( 2) --> V( 4) amplitude = 0.4029 alpha Excited state 8: excitation energy (eV) = 6.7900 Total energy for state 8: -153.45595117 au : 1.0416 S( 1) --> V( 1) amplitude = 0.8710 alpha S( 1) --> V( 4) amplitude = -0.4029 alpha Excited state 9: excitation energy (eV) = 7.0191 Total energy for state 9: -153.44753243 au : 1.0473 D( 12) --> S( 1) amplitude = 0.1517 D( 13) --> S( 2) amplitude = -0.1517 S( 1) --> V( 2) amplitude = 0.6581 alpha S( 2) --> V( 3) amplitude = 0.6581 alpha Excited state 10: excitation energy (eV) = 7.0375 Total energy for state 10: -153.44685840 au : 1.0448 D( 12) --> S( 1) amplitude = -0.6667 D( 13) --> S( 2) amplitude = 0.6667 Excited state 11: excitation energy (eV) = 7.0477 Total energy for state 11: -153.44648100 au : 1.0448 D( 12) --> S( 1) amplitude = -0.1953 D( 13) --> S( 2) amplitude = -0.1953 S( 1) --> V( 2) amplitude = 0.6393 alpha S( 2) --> V( 3) amplitude = -0.6393 alpha Excited state 12: excitation energy (eV) = 7.2059 Total energy for state 12: -153.44066703 au : 1.0583 D( 9) --> V( 5) amplitude = -0.1567 D( 12) --> S( 1) amplitude = 0.6511 D( 13) --> S( 2) amplitude = 0.6511 S( 1) --> V( 2) amplitude = 0.2056 alpha S( 2) --> V( 3) amplitude = -0.2056 alpha Excited state 13: excitation energy (eV) = 7.4784 Total energy for state 13: -153.43065464 au : 1.0486 D( 12) --> S( 2) amplitude = 0.2675 D( 13) --> S( 1) amplitude = 0.2675 S( 1) --> V( 3) amplitude = 0.5468 alpha S( 1) --> V( 7) amplitude = 0.2951 alpha S( 2) --> V( 2) amplitude = -0.5468 alpha S( 2) --> V( 6) amplitude = 0.2951 alpha Excited state 14: excitation energy (eV) = 7.5895 Total energy for state 14: -153.42657053 au : 1.0251 S( 1) --> V( 3) amplitude = 0.6160 alpha S( 1) --> V( 7) amplitude = 0.3268 alpha S( 2) --> V( 2) amplitude = 0.6160 alpha S( 2) --> V( 6) amplitude = -0.3268 alpha Excited state 15: excitation energy (eV) = 7.9491 Total energy for state 15: -153.41335791 au : 1.0694 D( 11) --> S( 2) amplitude = 0.9081 D( 11) --> V( 17) amplitude = 0.1691 D( 12) --> V( 5) amplitude = 0.1730 S( 1) --> V( 4) amplitude = -0.2421 alpha Excited state 16: excitation energy (eV) = 7.9491 Total energy for state 16: -153.41335791 au : 1.0694 D( 11) --> S( 1) amplitude = -0.9081 D( 11) --> V( 16) amplitude = 0.1691 D( 13) --> V( 5) amplitude = -0.1730 S( 2) --> V( 4) amplitude = 0.2421 alpha Excited state 17: excitation energy (eV) = 8.1662 Total energy for state 17: -153.40537653 au : 1.0285 D( 12) --> S( 2) amplitude = 0.6818 D( 13) --> S( 1) amplitude = -0.6818 Excited state 18: excitation energy (eV) = 8.2156 Total energy for state 18: -153.40356107 au : 1.0728 D( 11) --> V( 5) amplitude = -0.2033 D( 12) --> S( 2) amplitude = -0.5979 D( 13) --> S( 1) amplitude = -0.5979 S( 1) --> V( 3) amplitude = 0.3048 alpha S( 2) --> V( 2) amplitude = -0.3048 alpha Excited state 19: excitation energy (eV) = 8.2891 Total energy for state 19: -153.40086108 au : 1.0253 D( 11) --> S( 2) amplitude = 0.2372 S( 1) --> V( 1) amplitude = 0.4333 alpha S( 1) --> V( 4) amplitude = 0.8273 alpha S( 1) --> V( 8) amplitude = 0.1795 alpha Excited state 20: excitation energy (eV) = 8.2891 Total energy for state 20: -153.40086108 au : 1.0253 D( 11) --> S( 1) amplitude = 0.2372 S( 2) --> V( 1) amplitude = -0.4333 alpha S( 2) --> V( 4) amplitude = 0.8273 alpha S( 2) --> V( 8) amplitude = -0.1795 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 102.45s System time 0.00s Wall time 106.33s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g -0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289 3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg -- Virtual -- 0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297 4 A1g 1 B2u 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu 0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488 2 B2g 2 A2u 1 A2g 2 Eg 2 Eg 6 Eu 6 Eu 4 B1g 0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645 6 A1g 2 B2u 7 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g 1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198 7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg 1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380 4 Eg 4 A2u 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu 3 A2g 1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611 1 A1u 10 A1g 8 B1g 5 Eg 5 Eg 13 Eu 13 Eu 9 B1g 1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079 4 B2u 10 B1g 4 A2g 11 A1g 5 A2u 14 Eu 14 Eu 6 Eg 2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g 13 A1g 2 B1u 2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu 2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 5 A2g 14 A1g 3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg 3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483 9 Eg 6 B2u 20 Eu 20 Eu 13 B1g 2 A1u 10 Eg 10 Eg 3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 3 A1u 22 Eu 22 Eu 3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920 9 A2u 8 B2g 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u 3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168 15 B1g 4 B1u 24 Eu 24 Eu 7 A2g 12 Eg 12 Eg 10 A2u 4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g 4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 8 A2g 19 A1g 4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173 4 A1u 27 Eu 27 Eu 11 A2u 10 B2g 20 A1g 28 Eu 28 Eu 5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 10 B2u 29 Eu 29 Eu 5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687 9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g 22 A1g 10 A2g 6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu 8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu 30.833 24 B1g Beta MOs, Unrestricted -- Occupied -- -11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.688 -0.534 -0.505 -0.505 -0.383 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u -- Virtual -- 0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu 0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509 5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 6 A1g 0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636 4 B1g 2 Eg 2 Eg 7 A1g 7 Eu 7 Eu 5 B1g 2 B2u 0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919 8 Eu 8 Eu 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172 3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu 1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371 3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu 1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543 12 Eu 3 A2g 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg 1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906 5 Eg 9 B1g 4 B2u 10 B1g 4 A2g 11 A1g 5 A2u 14 Eu 1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636 14 Eu 12 A1g 6 Eg 6 Eg 5 B2g 15 Eu 15 Eu 11 B1g 2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810 13 A1g 2 B1u 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g 2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109 17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344 5 A2g 19 Eu 19 Eu 14 A1g 15 A1g 8 Eg 8 Eg 8 A2u 3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491 3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809 10 Eg 10 Eg 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 3 A1u 3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917 22 Eu 22 Eu 8 B2g 9 A2u 17 A1g 11 Eg 11 Eg 23 Eu 3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169 23 Eu 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337 12 Eg 12 Eg 25 Eu 25 Eu 9 B2g 8 B2u 16 B1g 13 Eg 4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706 13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158 8 A2g 19 A1g 4 A1u 27 Eu 27 Eu 11 A2u 10 B2g 20 A1g 5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484 28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 10 B2u 5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121 29 Eu 29 Eu 9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g 6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211 22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984 33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 17.617 17.617 30.836 35 Eu 35 Eu 24 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.212715 0.532009 2 C -0.212715 0.532009 3 C -0.212715 0.532009 4 C -0.212715 0.532009 5 H 0.212715 -0.032009 6 H 0.212715 -0.032009 7 H 0.212715 -0.032009 8 H 0.212715 -0.032009 -------------------------------------------------------- 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 -21.5324 XY 0.0000 YY -21.5324 XZ -0.0000 YZ -0.0000 ZZ -27.4120 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 -106.6415 XXXY 0.0000 XXYY -44.8096 XYYY 0.0000 YYYY -106.6415 XXXZ -0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -29.7054 XYZZ 0.0000 YYZZ -29.7054 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.2180 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\MonDec2108:19:002020MonDec2108:19:002020\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\HF=-153.70548\\@ Total job time: 158.43s(wall), 154.18s(cpu) Mon Dec 21 08:19:00 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************