Running Job 1 of 1 CBD_sf_td_wB97X-V_6_31G_d.inp qchem CBD_sf_td_wB97X-V_6_31G_d.inp_37469.0 /mnt/beegfs/tmpdir/qchem37469/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_wB97X-V_6_31G_d.inp_37469.0 /mnt/beegfs/tmpdir/qchem37469/ 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 Wed Apr 14 13:24:40 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem37469// 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-wB97X-V $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 = wB97X-V BASIS = 6-31+G* PURECART = 1111 SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 8 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 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 6-31+G(d) There are 28 shells and 80 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 406 shell pairs There are 3352 function pairs ( 3702 Cartesian) Smallest overlap matrix eigenvalue = 2.37E-05 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 ----------------------------------------------------------------------- Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF Correlation: 1.0000 wB97X-V Using SG-2 standard quadrature grid Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 Grid used for NLC: SG-1 standard quadrature ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.7796264651 3.96e-02 2 -154.6016194808 2.08e-03 3 -154.6163418964 1.05e-03 4 -154.6199866295 2.28e-04 5 -154.6202178243 2.51e-05 6 -154.6202237592 7.67e-06 7 -154.6202243644 1.82e-06 8 -154.6202243989 3.13e-07 9 -154.6202244005 4.30e-08 10 -154.6202243998 5.46e-09 11 -154.6202244009 7.62e-10 Convergence criterion met --------------------------------------- SCF time: CPU 48.93s wall 49.00s = 2.004124046 SCF energy in the final basis set = -154.6202244009 Total energy in the final basis set = -154.6202244009 Spin-flip DFT calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 8 0.007746 0.001402 2 0 8 0.001787 0.000308 3 0 8 0.000416 0.000118 4 1 7 0.000114 0.000030 5 4 4 0.000038 0.000015 6 5 3 0.000039 0.000024 7 5 3 0.000020 0.000009 8 6 2 0.000007 0.000002 9 8 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 0.7309 Total energy for state 1: -154.59336359 au : 0.0234 S( 1) --> S( 1) amplitude = 0.6933 alpha S( 2) --> S( 2) amplitude = 0.6933 alpha Excited state 2: excitation energy (eV) = 0.7713 Total energy for state 2: -154.59188083 au : 2.0054 S( 1) --> S( 1) amplitude = 0.6966 alpha S( 2) --> S( 2) amplitude = -0.6966 alpha Excited state 3: excitation energy (eV) = 1.3308 Total energy for state 3: -154.57131873 au : 0.0090 S( 1) --> S( 2) amplitude = 0.6989 alpha S( 2) --> S( 1) amplitude = -0.6989 alpha Excited state 4: excitation energy (eV) = 1.4014 Total energy for state 4: -154.56872308 au : 0.0085 S( 1) --> S( 2) amplitude = 0.6989 alpha S( 2) --> S( 1) amplitude = 0.6989 alpha Excited state 5: excitation energy (eV) = 5.5243 Total energy for state 5: -154.41721129 au : 1.0173 S( 1) --> V( 1) amplitude = 0.6857 alpha S( 2) --> V( 2) amplitude = 0.6857 alpha Excited state 6: excitation energy (eV) = 5.6320 Total energy for state 6: -154.41325096 au : 1.0097 S( 1) --> V( 1) amplitude = 0.6893 alpha S( 2) --> V( 2) amplitude = -0.6893 alpha Excited state 7: excitation energy (eV) = 5.6931 Total energy for state 7: -154.41100709 au : 1.0102 S( 1) --> V( 2) amplitude = 0.6795 alpha S( 2) --> V( 1) amplitude = 0.6795 alpha Excited state 8: excitation energy (eV) = 5.8010 Total energy for state 8: -154.40704273 au : 1.0050 S( 1) --> V( 2) amplitude = -0.6840 alpha S( 2) --> V( 1) amplitude = 0.6840 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 6.29s System time 0.00s Wall time 6.79s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.299 -10.299 -10.299 -10.298 -1.028 -0.781 -0.781 -0.642 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.639 -0.510 -0.506 -0.471 -0.471 -0.277 -0.277 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg -- Virtual -- 0.080 0.080 0.080 0.100 0.119 0.120 0.134 0.154 4 Eu 4 Eu 4 A1g 3 B1g 1 B2u 2 A2u 2 B2g 5 A1g 0.155 0.155 0.165 0.165 0.218 0.218 0.237 0.237 2 Eg 2 Eg 5 Eu 5 Eu 1 A2g 2 B2u 6 Eu 6 Eu 0.272 0.292 0.315 0.315 0.350 0.392 0.392 0.433 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g 0.697 0.699 0.787 0.787 0.803 0.803 0.822 0.822 3 B2g 6 B1g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu 0.854 0.917 0.948 1.000 1.000 1.020 1.118 1.147 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu 1.147 1.324 1.343 1.343 1.390 1.412 1.622 1.622 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg 1.716 1.753 1.961 2.080 2.086 2.086 2.275 2.275 10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg 2.405 2.512 2.520 2.520 2.758 2.758 2.776 3.040 1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g 3.157 11 B1g Beta MOs, Unrestricted -- Occupied -- -10.293 -10.293 -10.293 -10.293 -1.005 -0.754 -0.754 -0.633 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.624 -0.493 -0.462 -0.462 -0.419 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u -- Virtual -- 0.011 0.011 0.082 0.082 0.083 0.102 0.126 0.135 1 Eg 1 Eg 4 Eu 4 Eu 4 A1g 3 B1g 2 A2u 2 B2g 0.156 0.160 0.166 0.166 0.172 0.172 0.219 0.240 5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 6 Eu 0.240 0.272 0.276 0.296 0.331 0.331 0.361 0.397 6 Eu 2 B2u 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 0.397 0.442 0.701 0.721 0.791 0.815 0.832 0.832 8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu 0.833 0.833 0.882 0.928 0.953 1.009 1.009 1.028 3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 1.126 1.158 1.158 1.331 1.352 1.352 1.426 1.455 9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 1.658 1.658 1.723 1.765 1.970 2.110 2.110 2.119 4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g 2.309 2.309 2.442 2.532 2.532 2.545 2.776 2.776 5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu 2.807 3.049 3.167 10 B1g 4 A2g 11 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.213088 0.525450 2 C -0.213088 0.525450 3 C -0.213088 0.525450 4 C -0.213088 0.525450 5 H 0.213088 -0.025450 6 H 0.213088 -0.025450 7 H 0.213088 -0.025450 8 H 0.213088 -0.025450 -------------------------------------------------------- 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 -21.7973 XY 0.0000 YY -21.7973 XZ 0.0000 YZ 0.0000 ZZ -27.5023 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 -111.3415 XXXY -0.0000 XXYY -45.9094 XYYY 0.0000 YYYY -111.3415 XXXZ 0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -31.2938 XYZZ -0.0000 YYZZ -31.2938 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.2773 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedApr1413:25:372021WedApr1413:25:372021\0\\#,ProcedureUnspecified,6-31+G*,\\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\\\@ Total job time: 57.07s(wall), 55.56s(cpu) Wed Apr 14 13:25:37 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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