diff --git a/output/Be/be_lc_wpbe08.inp b/output/Be/be_lc_wpbe08.inp new file mode 100644 index 0000000..039993c --- /dev/null +++ b/output/Be/be_lc_wpbe08.inp @@ -0,0 +1,24 @@ +$comment +SF-LC-wPBE08 +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = LC-wPBE08 +BASIS = 6-31G +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +RPA = FALSE +N_FROZEN_CORE = 0 +$end diff --git a/output/Be/be_lc_wpbe08.log b/output/Be/be_lc_wpbe08.log new file mode 100644 index 0000000..900124a --- /dev/null +++ b/output/Be/be_lc_wpbe08.log @@ -0,0 +1,396 @@ + +Running Job 1 of 1 be_lc_wpbe08.inp +qchem be_lc_wpbe08.inp_2898.0 /mnt/beegfs/tmpdir/qchem2898/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_lc_wpbe08.inp_2898.0 /mnt/beegfs/tmpdir/qchem2898/ + 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 Feb 26 13:13:26 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem2898// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 6 +NElect 4 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-LC-wPBE08 +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = LC-wPBE08 +BASIS = 6-31G +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +RPA = FALSE +N_FROZEN_CORE = 0 +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 Be 0.0000000000 0.0000000000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Kh NOp =*** + Largest Abelian Subgroup D2h NOp = 1 + Nuclear Repulsion Energy = 0.00000000 hartrees + There are 3 alpha and 1 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 6-31G + There are 3 shells and 9 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + A cutoff of 1.0D-12 yielded 6 shell pairs + There are 57 function pairs + Smallest overlap matrix eigenvalue = 1.29E-01 + + Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 4.000000 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: wPBE + LR-HF Correlation: PBE + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -14.6329581185 5.67e-03 + 2 -14.5384345037 7.41e-03 + 3 -14.5445390709 5.20e-03 + 4 -14.5502316312 4.53e-04 + 5 -14.5502676260 9.07e-05 + 6 -14.5502693292 1.52e-05 + 7 -14.5502693712 3.55e-06 + 8 -14.5502693736 9.00e-09 + 9 -14.5502693736 3.26e-11 Convergence criterion met + --------------------------------------- + SCF time: CPU 0.11s wall 0.00s + = 2.000000005 + SCF energy in the final basis set = -14.5502693736 + Total energy in the final basis set = -14.5502693736 + + 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 16 4 0.047374 0.011871 + 2 20 0 0.000000 0.000000 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.1948 + Total energy for state 1: -14.54310931 au + : 0.0141 + S( 2) --> S( 1) amplitude = 0.9929 alpha + + Excited state 2: excitation energy (eV) = 3.5834 + Total energy for state 2: -14.41858174 au + : 1.0000 + S( 2) --> V( 1) amplitude = 0.9877 alpha + S( 2) --> V( 4) amplitude = 0.1563 alpha + + Excited state 3: excitation energy (eV) = 3.5834 + Total energy for state 3: -14.41858174 au + : 1.0000 + S( 2) --> S( 2) amplitude = 0.9877 alpha + S( 2) --> V( 3) amplitude = 0.1563 alpha + + Excited state 4: excitation energy (eV) = 3.6291 + Total energy for state 4: -14.41690356 au + : 1.7197 + S( 1) --> S( 1) amplitude = 0.9105 alpha + S( 2) --> V( 2) amplitude = 0.4061 alpha + + Excited state 5: excitation energy (eV) = 6.0990 + Total energy for state 5: -14.32613601 au + : 0.2866 + S( 1) --> S( 1) amplitude = -0.4068 alpha + S( 2) --> V( 2) amplitude = 0.9046 alpha + + Excited state 6: excitation energy (eV) = 7.2829 + Total energy for state 6: -14.28262693 au + : 1.0000 + S( 1) --> V( 1) amplitude = 0.9861 alpha + S( 1) --> V( 4) amplitude = 0.1660 alpha + + Excited state 7: excitation energy (eV) = 7.2829 + Total energy for state 7: -14.28262693 au + : 1.0000 + S( 1) --> S( 2) amplitude = 0.9861 alpha + S( 1) --> V( 3) amplitude = 0.1660 alpha + + Excited state 8: excitation energy (eV) = 9.6661 + Total energy for state 8: -14.19504786 au + : 0.0729 + S( 1) --> V( 2) amplitude = 0.9847 alpha + + Excited state 9: excitation energy (eV) = 11.4014 + Total energy for state 9: -14.13127501 au + : 1.0000 + S( 2) --> V( 1) amplitude = -0.1563 alpha + S( 2) --> V( 4) amplitude = 0.9877 alpha + + Excited state 10: excitation energy (eV) = 11.4014 + Total energy for state 10: -14.13127501 au + : 1.0000 + S( 2) --> S( 2) amplitude = -0.1563 alpha + S( 2) --> V( 3) amplitude = 0.9877 alpha + + Excited state 11: excitation energy (eV) = 13.3400 + Total energy for state 11: -14.06003201 au + : 1.0056 + S( 1) --> V( 6) amplitude = -0.1749 alpha + S( 2) --> V( 5) amplitude = 0.9764 alpha + + Excited state 12: excitation energy (eV) = 13.9697 + Total energy for state 12: -14.03689356 au + : 0.9841 + S( 1) --> V( 5) amplitude = -0.2254 alpha + S( 2) --> V( 6) amplitude = 0.9717 alpha + + Excited state 13: excitation energy (eV) = 15.1802 + Total energy for state 13: -13.99240664 au + : 1.0000 + S( 1) --> V( 1) amplitude = -0.1660 alpha + S( 1) --> V( 4) amplitude = 0.9861 alpha + + Excited state 14: excitation energy (eV) = 15.1802 + Total energy for state 14: -13.99240663 au + : 1.0000 + S( 1) --> S( 2) amplitude = -0.1660 alpha + S( 1) --> V( 3) amplitude = 0.9861 alpha + + Excited state 15: excitation energy (eV) = 17.7406 + Total energy for state 15: -13.89831343 au + : 0.9290 + S( 1) --> V( 5) amplitude = 0.9635 alpha + S( 2) --> V( 6) amplitude = 0.2259 alpha + + Excited state 16: excitation energy (eV) = 18.1865 + Total energy for state 16: -13.88192850 au + : 0.9881 + S( 1) --> V( 6) amplitude = 0.9818 alpha + S( 2) --> V( 5) amplitude = 0.1726 alpha + + Excited state 17: excitation energy (eV) = 104.7488 + Total energy for state 17: -10.70082206 au + : 1.0302 + D( 1) --> S( 1) amplitude = 0.9923 + + Excited state 18: excitation energy (eV) = 108.1154 + Total energy for state 18: -10.57710316 au + : 2.0000 + D( 1) --> V( 1) amplitude = 0.9631 + D( 1) --> V( 4) amplitude = 0.2690 + + Excited state 19: excitation energy (eV) = 108.1154 + Total energy for state 19: -10.57710316 au + : 2.0000 + D( 1) --> S( 2) amplitude = 0.9631 + D( 1) --> V( 3) amplitude = 0.2690 + + Excited state 20: excitation energy (eV) = 110.1511 + Total energy for state 20: -10.50228971 au + : 1.1213 + D( 1) --> V( 2) amplitude = 0.9743 + D( 1) --> V( 5) amplitude = 0.2253 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 0.02s + System time 0.00s + Wall time 0.48s + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- + -4.1591 -0.3869 -0.2388 + -- Virtual -- + 0.0281 0.0281 0.3617 0.3846 0.3846 0.3923 + + Beta MOs + -- Occupied -- + -4.1401 + -- Virtual -- + 0.0645 0.1693 0.1693 0.2693 0.4323 0.4323 0.5034 0.5282 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 Be 0.000000 2.000000 + -------------------------------------------------------- + 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 -5.8137 XY -0.0000 YY -10.5309 + XZ -0.0000 YZ -0.0000 ZZ -5.8137 + 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 -11.2024 XXXY -0.0000 XXYY -6.6602 + XYYY -0.0000 YYYY -28.7590 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -3.7341 XYZZ -0.0000 YYZZ -6.6602 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -11.2024 + ----------------------------------------------------------------- + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.000 kcal/mol + Vibrational Enthalpy: 0.000 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 32.544 cal/mol.K + Rotational Entropy: 0.000 cal/mol.K + Vibrational Entropy: 0.000 cal/mol.K + + Total Enthalpy: 1.481 kcal/mol + Total Entropy: 32.544 cal/mol.K + + ----------------------------------------------------------------- + +Archival summary: +1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\6-31G\e1(3)\emonino\FriFeb2613:13:282021FriFeb2613:13:282021\0\\#,ProcedureUnspecified,6-31G,\\0,3\Be\\\@ + + Total job time: 2.37s(wall), 0.21s(cpu) + Fri Feb 26 13:13:28 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/Be/be_wb97x_d.inp b/output/Be/be_wb97x_d.inp new file mode 100644 index 0000000..0e13d82 --- /dev/null +++ b/output/Be/be_wb97x_d.inp @@ -0,0 +1,24 @@ +$comment +SF-wB97X-D +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = wB97X-D +BASIS = 6-31G +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +RPA = FALSE +N_FROZEN_CORE = 0 +$end diff --git a/output/Be/be_wb97x_d.log b/output/Be/be_wb97x_d.log new file mode 100644 index 0000000..32598fd --- /dev/null +++ b/output/Be/be_wb97x_d.log @@ -0,0 +1,397 @@ + +Running Job 1 of 1 be_wb97x_d.inp +qchem be_wb97x_d.inp_44611.0 /mnt/beegfs/tmpdir/qchem44611/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_wb97x_d.inp_44611.0 /mnt/beegfs/tmpdir/qchem44611/ + 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 Feb 26 13:10:15 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem44611// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 6 +NElect 4 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-wB97X-D +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = wB97X-D +BASIS = 6-31G +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +RPA = FALSE +N_FROZEN_CORE = 0 +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 Be 0.0000000000 0.0000000000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Kh NOp =*** + Largest Abelian Subgroup D2h NOp = 1 + Nuclear Repulsion Energy = 0.00000000 hartrees + There are 3 alpha and 1 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 6-31G + There are 3 shells and 9 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + A cutoff of 1.0D-12 yielded 6 shell pairs + There are 57 function pairs + Smallest overlap matrix eigenvalue = 1.29E-01 + + Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 4.000000 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: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -14.6614436741 2.99e-03 + 2 -14.5700690913 6.29e-03 + 3 -14.5726634607 5.00e-03 + 4 -14.5771077871 8.53e-04 + 5 -14.5772098334 5.53e-05 + 6 -14.5772104500 1.06e-05 + 7 -14.5772104686 1.34e-06 + 8 -14.5772104689 1.46e-07 + 9 -14.5772104689 2.42e-08 + 10 -14.5772104689 1.15e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 0.28s wall 1.00s + = 2.000015379 + SCF energy in the final basis set = -14.5772104689 + Total energy in the final basis set = -14.5772104689 + + 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 16 4 0.031755 0.007913 + 2 20 0 0.000000 0.000000 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 9.5233 + Total energy for state 1: -14.22723397 au + : 0.0057 + S( 2) --> S( 1) amplitude = 0.9947 alpha + + Excited state 2: excitation energy (eV) = 11.9782 + Total energy for state 2: -14.13702004 au + : 1.0000 + S( 2) --> V( 1) amplitude = 0.9898 alpha + + Excited state 3: excitation energy (eV) = 11.9782 + Total energy for state 3: -14.13702004 au + : 1.0000 + S( 2) --> S( 2) amplitude = 0.9898 alpha + + Excited state 4: excitation energy (eV) = 12.8604 + Total energy for state 4: -14.10459945 au + : 1.8672 + S( 1) --> S( 1) amplitude = 0.8579 alpha + S( 2) --> V( 2) amplitude = 0.4968 alpha + + Excited state 5: excitation energy (eV) = 14.2400 + Total energy for state 5: -14.05389880 au + : 0.1472 + S( 1) --> S( 1) amplitude = -0.5059 alpha + S( 2) --> V( 2) amplitude = 0.8533 alpha + + Excited state 6: excitation energy (eV) = 15.5871 + Total energy for state 6: -14.00439491 au + : 1.0000 + S( 1) --> V( 1) amplitude = 0.9870 alpha + S( 1) --> V( 4) amplitude = 0.1610 alpha + + Excited state 7: excitation energy (eV) = 15.5871 + Total energy for state 7: -14.00439491 au + : 1.0000 + S( 1) --> S( 2) amplitude = 0.9870 alpha + S( 1) --> V( 3) amplitude = -0.1610 alpha + + Excited state 8: excitation energy (eV) = 16.5992 + Total energy for state 8: -13.96720153 au + : 1.0000 + S( 2) --> V( 4) amplitude = 0.9898 alpha + + Excited state 9: excitation energy (eV) = 16.5992 + Total energy for state 9: -13.96720153 au + : 1.0000 + S( 2) --> V( 3) amplitude = 0.9898 alpha + + Excited state 10: excitation energy (eV) = 17.7706 + Total energy for state 10: -13.92415133 au + : 0.0398 + S( 1) --> V( 2) amplitude = 0.9818 alpha + S( 1) --> V( 5) amplitude = -0.1638 alpha + + Excited state 11: excitation energy (eV) = 17.9250 + Total energy for state 11: -13.91847871 au + : 0.9873 + S( 2) --> V( 2) amplitude = 0.1561 alpha + S( 2) --> V( 5) amplitude = 0.9810 alpha + + Excited state 12: excitation energy (eV) = 18.9753 + Total energy for state 12: -13.87988187 au + : 0.9865 + S( 1) --> V( 5) amplitude = 0.1941 alpha + S( 2) --> V( 6) amplitude = 0.9776 alpha + + Excited state 13: excitation energy (eV) = 20.1884 + Total energy for state 13: -13.83529990 au + : 1.0001 + S( 1) --> V( 1) amplitude = -0.1610 alpha + S( 1) --> V( 4) amplitude = 0.9870 alpha + + Excited state 14: excitation energy (eV) = 20.1884 + Total energy for state 14: -13.83529990 au + : 1.0001 + S( 1) --> S( 2) amplitude = 0.1610 alpha + S( 1) --> V( 3) amplitude = 0.9870 alpha + + Excited state 15: excitation energy (eV) = 21.8720 + Total energy for state 15: -13.77342948 au + : 0.9681 + S( 1) --> V( 2) amplitude = 0.1740 alpha + S( 1) --> V( 5) amplitude = 0.9668 alpha + S( 2) --> V( 6) amplitude = -0.1869 alpha + + Excited state 16: excitation energy (eV) = 22.8132 + Total energy for state 16: -13.73884019 au + : 0.9984 + S( 1) --> V( 6) amplitude = 0.9911 alpha + + Excited state 17: excitation energy (eV) = 117.0778 + Total energy for state 17: -10.27467871 au + : 1.0001 + D( 1) --> S( 1) amplitude = 0.9878 + D( 1) --> V( 6) amplitude = -0.1557 + + Excited state 18: excitation energy (eV) = 119.7156 + Total energy for state 18: -10.17774124 au + : 2.0000 + D( 1) --> V( 1) amplitude = 0.9394 + D( 1) --> V( 4) amplitude = 0.3428 + + Excited state 19: excitation energy (eV) = 119.7156 + Total energy for state 19: -10.17774123 au + : 2.0000 + D( 1) --> S( 2) amplitude = 0.9394 + D( 1) --> V( 3) amplitude = -0.3428 + + Excited state 20: excitation energy (eV) = 121.8872 + Total energy for state 20: -10.09793827 au + : 1.0011 + D( 1) --> V( 2) amplitude = 0.9239 + D( 1) --> V( 5) amplitude = -0.3826 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 0.02s + System time 0.00s + Wall time 0.26s + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- + -4.2016 -0.3436 -0.2033 + -- Virtual -- + 0.0139 0.0139 0.3422 0.3638 0.3638 0.3740 + + Beta MOs + -- Occupied -- + -4.1883 + -- Virtual -- + 0.3666 0.4389 0.4389 0.5155 0.6232 0.6232 0.6834 0.7062 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 Be -0.000000 2.000000 + -------------------------------------------------------- + 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 -5.8954 XY 0.0000 YY -10.7261 + XZ 0.0000 YZ -0.0000 ZZ -5.8954 + 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 -11.4948 XXXY 0.0000 XXYY -6.8803 + XYYY 0.0000 YYYY -29.7870 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -3.8316 XYZZ 0.0000 YYZZ -6.8803 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -11.4948 + ----------------------------------------------------------------- + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.000 kcal/mol + Vibrational Enthalpy: 0.000 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 32.544 cal/mol.K + Rotational Entropy: 0.000 cal/mol.K + Vibrational Entropy: 0.000 cal/mol.K + + Total Enthalpy: 1.481 kcal/mol + Total Entropy: 32.544 cal/mol.K + + ----------------------------------------------------------------- + +Archival summary: +1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\6-31G\e1(3)\emonino\FriFeb2613:10:172021FriFeb2613:10:172021\0\\#,ProcedureUnspecified,6-31G,\\0,3\Be\\\@ + + Total job time: 2.50s(wall), 0.39s(cpu) + Fri Feb 26 13:10:17 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_lc_wpbe08.inp b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_lc_wpbe08.inp new file mode 100644 index 0000000..51f0434 --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_lc_wpbe08.inp @@ -0,0 +1,42 @@ +$comment +SF-LC-wPBE08 +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = LC-wPBE08 +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +N_FROZEN_CORE = 0 +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_lc_wpbe08.log b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_lc_wpbe08.log new file mode 100644 index 0000000..2cd0f34 --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_lc_wpbe08.log @@ -0,0 +1,554 @@ + +Running Job 1 of 1 cbutadiene_rect_sf_lc_wpbe08.inp +qchem cbutadiene_rect_sf_lc_wpbe08.inp_3771.0 /mnt/beegfs/tmpdir/qchem3771/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_lc_wpbe08.inp_3771.0 /mnt/beegfs/tmpdir/qchem3771/ + 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 Feb 26 13:29:47 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem3771// + 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-LC-wPBE08 +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = LC-wPBE08 +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +N_FROZEN_CORE = 0 +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7830000000 0.6715000000 -0.0000000000 + 2 C -0.7830000000 0.6715000000 0.0000000000 + 3 C -0.7830000000 -0.6715000000 0.0000000000 + 4 C 0.7830000000 -0.6715000000 -0.0000000000 + 5 H 1.5412388325 1.4321246597 -0.0000000000 + 6 H -1.5412388325 1.4321246597 0.0000000000 + 7 H -1.5412388325 -1.4321246597 0.0000000000 + 8 H 1.5412388325 -1.4321246597 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.88215601 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) 1.566000 + C ( 3) 2.063009 1.343000 + C ( 4) 1.343000 2.063009 1.566000 + H ( 5) 1.074000 2.445534 3.134856 2.236104 + H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478 + H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249 + H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801 + H ( 7) + H ( 8) 3.082478 + + A cutoff of 1.0D-12 yielded 2050 shell pairs + There are 20280 function pairs + Smallest overlap matrix eigenvalue = 3.76E-05 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000145 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 + ----------------------------------------------------------------------- + Exchange: wPBE + LR-HF Correlation: PBE + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -39.6170823025 2.25e-02 + 2 94.4289958655 2.75e-01 + 3 96.6019054669 2.73e-01 + 4 96.3469229051 2.73e-01 + 5 100.6481440235 2.73e-01 + 6 100.8775372425 2.73e-01 + 7 103.5700564001 2.72e-01 + 8 104.4930875809 2.72e-01 + 9 104.5019106848 2.71e-01 + 10 105.0172835105 2.69e-01 + 11 104.9558706391 2.69e-01 + 12 108.3041453743 2.70e-01 + 13 109.7133435867 2.72e-01 + 14 109.2495126534 2.71e-01 + 15 109.2224517875 2.71e-01 + 16 111.2620355790 2.71e-01 + 17 -142.0574942785 4.30e-02 + 18 -151.1437030458 1.59e-02 + 19 -154.4905463803 1.84e-03 + 20 -154.5492229084 7.69e-04 + 21 -154.5608202895 1.47e-04 + 22 -154.5617330284 3.29e-05 + 23 -154.5617870608 8.77e-06 + 24 -154.5617920021 2.71e-06 + 25 -154.5617924603 6.68e-07 + 26 -154.5617924799 1.75e-07 + 27 -154.5617924850 3.65e-08 + 28 -154.5617924853 7.39e-09 + 29 -154.5617924853 1.40e-09 + 30 -154.5617924852 2.33e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 79.26s wall 81.00s + = 2.007337011 + SCF energy in the final basis set = -154.5617924852 + Total energy in the final basis set = -154.5617924852 + + 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 20 0.014507 0.000890 + 2 0 20 0.003037 0.000568 + 3 0 20 0.001004 0.000229 + 4 1 19 0.001485 0.001108 + 5 7 13 0.003156 0.001591 + 6 13 7 0.000685 0.000403 + 7 17 3 0.000183 0.000120 + 8 17 3 0.000055 0.000037 + 9 18 2 0.000018 0.000009 + 10 19 1 0.000010 0.000002 + 11 20 0 0.000008 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.6967 + Total energy for state 1: -154.58739556 au + : 0.0176 + S( 2) --> S( 1) amplitude = 0.9927 alpha + + Excited state 2: excitation energy (eV) = 1.2442 + Total energy for state 2: -154.51606738 au + : 1.9914 + S( 1) --> S( 1) amplitude = 0.6300 alpha + S( 2) --> S( 2) amplitude = 0.7720 alpha + + Excited state 3: excitation energy (eV) = 1.7671 + Total energy for state 3: -154.49685102 au + : 0.0332 + S( 1) --> S( 1) amplitude = 0.7725 alpha + S( 2) --> S( 2) amplitude = -0.6297 alpha + + Excited state 4: excitation energy (eV) = 3.7309 + Total energy for state 4: -154.42468521 au + : 0.0294 + S( 1) --> S( 2) amplitude = 0.9879 alpha + + Excited state 5: excitation energy (eV) = 4.2588 + Total energy for state 5: -154.40528416 au + : 1.0160 + D( 13) --> S( 1) amplitude = 0.9891 + + Excited state 6: excitation energy (eV) = 5.6172 + Total energy for state 6: -154.35536515 au + : 1.0135 + S( 2) --> V( 2) amplitude = 0.7944 alpha + S( 2) --> V( 6) amplitude = -0.5787 alpha + + Excited state 7: excitation energy (eV) = 5.6618 + Total energy for state 7: -154.35372538 au + : 1.0073 + D( 10) --> S( 1) amplitude = 0.6119 + S( 2) --> V( 5) amplitude = 0.7804 alpha + + Excited state 8: excitation energy (eV) = 6.1342 + Total energy for state 8: -154.33636492 au + : 1.0140 + S( 2) --> V( 1) amplitude = 0.9789 alpha + + Excited state 9: excitation energy (eV) = 6.2165 + Total energy for state 9: -154.33334036 au + : 1.0248 + D( 12) --> S( 1) amplitude = 0.9870 + + Excited state 10: excitation energy (eV) = 6.2791 + Total energy for state 10: -154.33103931 au + : 1.0181 + D( 11) --> S( 1) amplitude = -0.4924 + D( 13) --> S( 2) amplitude = 0.8597 + + Excited state 11: excitation energy (eV) = 6.6910 + Total energy for state 11: -154.31590361 au + : 1.0175 + S( 2) --> V( 3) amplitude = 0.9647 alpha + S( 2) --> V( 8) amplitude = 0.1975 alpha + + Excited state 12: excitation energy (eV) = 6.8009 + Total energy for state 12: -154.31186564 au + : 1.0112 + D( 11) --> S( 1) amplitude = 0.8581 + D( 13) --> S( 2) amplitude = 0.4925 + + Excited state 13: excitation energy (eV) = 6.9579 + Total energy for state 13: -154.30609416 au + : 1.0201 + S( 1) --> V( 1) amplitude = -0.2056 alpha + S( 2) --> V( 4) amplitude = 0.9502 alpha + S( 2) --> V( 14) amplitude = 0.1517 alpha + + Excited state 14: excitation energy (eV) = 7.3840 + Total energy for state 14: -154.29043557 au + : 1.0068 + D( 10) --> S( 1) amplitude = 0.7844 + S( 2) --> V( 5) amplitude = -0.6131 alpha + + Excited state 15: excitation energy (eV) = 7.4117 + Total energy for state 15: -154.28941841 au + : 1.0154 + S( 1) --> V( 3) amplitude = -0.1558 alpha + S( 2) --> V( 2) amplitude = 0.5790 alpha + S( 2) --> V( 6) amplitude = 0.7798 alpha + + Excited state 16: excitation energy (eV) = 7.8543 + Total energy for state 16: -154.27315237 au + : 1.0155 + S( 1) --> V( 2) amplitude = 0.7839 alpha + S( 1) --> V( 6) amplitude = -0.5870 alpha + + Excited state 17: excitation energy (eV) = 8.1071 + Total energy for state 17: -154.26386227 au + : 1.0137 + D( 12) --> S( 2) amplitude = -0.2248 + S( 2) --> V( 7) amplitude = 0.9614 alpha + + Excited state 18: excitation energy (eV) = 8.3872 + Total energy for state 18: -154.25356974 au + : 1.0269 + D( 12) --> S( 2) amplitude = -0.9581 + S( 2) --> V( 7) amplitude = -0.2272 alpha + + Excited state 19: excitation energy (eV) = 8.5419 + Total energy for state 19: -154.24788304 au + : 1.0189 + S( 1) --> V( 1) amplitude = 0.9550 alpha + S( 2) --> V( 4) amplitude = 0.2210 alpha + + Excited state 20: excitation energy (eV) = 8.7208 + Total energy for state 20: -154.24131040 au + : 1.0443 + D( 11) --> S( 2) amplitude = -0.9704 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 106.87s + System time 0.00s + Wall time 140.62s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.160 -10.160 -10.159 -10.159 -1.058 -0.852 -0.780 -0.669 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.667 -0.546 -0.532 -0.530 -0.446 -0.349 -0.260 + 2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.125 0.148 0.153 0.167 0.169 0.223 0.268 0.294 + 1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u + 0.340 0.351 0.361 0.397 0.413 0.438 0.439 0.454 + 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g 2 B3g 6 B2u + 0.459 0.515 0.519 0.543 0.545 0.554 0.577 0.629 + 8 Ag 2 Au 7 B3u 9 Ag 8 B3u 7 B2u 6 B1g 3 B1u + 0.629 0.633 0.714 0.774 0.811 0.820 0.831 0.867 + 7 B1g 8 B2u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g + 0.955 0.991 1.007 1.026 1.055 1.076 1.095 1.108 + 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u + 1.118 1.130 1.167 1.206 1.220 1.264 1.281 1.300 + 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u + 1.354 1.392 1.398 1.416 1.423 1.430 1.433 1.515 + 4 Au 14 Ag 11 B1g 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g + 1.545 1.652 1.673 1.690 1.714 1.758 1.828 1.859 + 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g + 1.938 1.954 2.052 2.225 2.256 2.408 2.447 2.467 + 6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag + 2.484 2.487 2.488 2.536 2.593 2.627 2.644 2.718 + 8 B1u 15 B1g 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u + 2.728 2.767 2.820 2.823 2.845 2.853 3.001 3.003 + 7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u + 3.023 3.031 3.060 3.077 3.081 3.093 3.121 3.163 + 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u + 3.177 3.208 3.241 3.257 3.264 3.268 3.295 3.305 + 7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g + 3.382 3.397 3.422 3.454 3.486 3.534 3.573 3.582 + 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g + 3.600 3.604 3.659 3.672 3.695 3.707 3.707 3.709 + 22 B2u 9 Au 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au + 3.724 3.817 3.867 3.920 3.923 3.932 3.986 3.999 + 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u + 4.052 4.063 4.069 4.098 4.115 4.146 4.149 4.276 + 12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag + 4.277 4.304 4.405 4.453 4.492 4.522 4.526 4.581 + 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g + 4.647 4.785 4.804 4.811 4.894 4.942 4.963 4.978 + 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u + 4.998 5.040 5.128 5.159 5.166 5.225 5.234 5.277 + 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g + 5.324 5.384 5.781 5.795 5.811 5.830 6.134 6.276 + 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag + 6.413 6.416 6.869 7.071 7.680 7.729 7.863 8.253 + 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u + 8.369 8.449 8.518 9.474 9.625 11.494 14.693 19.516 + 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u + 29.544 + 35 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.153 -10.153 -10.152 -10.152 -1.033 -0.819 -0.750 -0.660 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.650 -0.524 -0.518 -0.437 -0.429 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + -0.009 0.064 0.150 0.159 0.170 0.173 0.229 0.232 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u + 0.280 0.299 0.344 0.370 0.371 0.417 0.443 0.453 + 6 Ag 5 B2u 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g + 0.461 0.476 0.479 0.528 0.550 0.550 0.551 0.563 + 8 Ag 2 B3g 6 B2u 7 B3u 9 Ag 2 Au 8 B3u 7 B2u + 0.588 0.638 0.643 0.662 0.760 0.780 0.828 0.834 + 6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g + 0.853 0.885 0.963 0.999 1.020 1.036 1.064 1.106 + 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g + 1.106 1.114 1.132 1.158 1.174 1.213 1.241 1.269 + 3 Au 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag + 1.285 1.319 1.382 1.402 1.405 1.429 1.437 1.439 + 10 B1g 12 B2u 4 Au 14 Ag 11 B1g 13 B3u 13 B2u 5 B2g + 1.454 1.533 1.573 1.661 1.680 1.720 1.726 1.765 + 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g + 1.844 1.894 1.965 1.972 2.072 2.231 2.268 2.423 + 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u + 2.472 2.482 2.503 2.512 2.527 2.555 2.609 2.650 + 7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u + 2.663 2.727 2.757 2.794 2.830 2.842 2.861 2.865 + 17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u + 3.016 3.035 3.039 3.052 3.084 3.098 3.099 3.110 + 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u + 3.151 3.194 3.207 3.229 3.249 3.284 3.289 3.297 + 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au + 3.318 3.326 3.388 3.429 3.440 3.471 3.495 3.543 + 10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u + 3.580 3.607 3.609 3.613 3.679 3.698 3.712 3.728 + 24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 10 Au + 3.730 3.731 3.734 3.820 3.883 3.927 3.934 3.951 + 11 B3g 21 B1g 23 B3u 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g + 3.990 4.006 4.072 4.085 4.088 4.099 4.120 4.163 + 14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g + 4.167 4.286 4.296 4.324 4.409 4.455 4.492 4.532 + 13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag + 4.532 4.583 4.678 4.815 4.820 4.821 4.911 4.944 + 27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u + 4.976 4.981 5.028 5.044 5.134 5.162 5.184 5.241 + 30 Ag 28 B3u 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g + 5.264 5.292 5.330 5.387 5.785 5.799 5.831 5.836 + 14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u + 6.147 6.283 6.419 6.431 6.876 7.079 7.692 7.750 + 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag + 7.874 8.272 8.378 8.470 8.537 9.484 9.634 11.503 + 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag + 14.704 19.525 29.554 + 35 B3u 35 B2u 35 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.153036 0.523648 + 2 C -0.153036 0.523648 + 3 C -0.153036 0.523648 + 4 C -0.153036 0.523648 + 5 H 0.153036 -0.023648 + 6 H 0.153036 -0.023648 + 7 H 0.153036 -0.023648 + 8 H 0.153036 -0.023648 + -------------------------------------------------------- + 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 -20.2787 XY 0.0000 YY -22.0639 + XZ -0.0000 YZ -0.0000 ZZ -26.8315 + 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 -131.1945 XXXY 0.0000 XXYY -30.6195 + XYYY 0.0000 YYYY -112.3327 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -31.2433 XYZZ 0.0000 YYZZ -27.8171 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -31.5217 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriFeb2613:33:312021FriFeb2613:33:312021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@ + + Total job time: 223.79s(wall), 186.36s(cpu) + Fri Feb 26 13:33:31 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_wb97x_d.inp b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_wb97x_d.inp new file mode 100644 index 0000000..e1ddf41 --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_wb97x_d.inp @@ -0,0 +1,42 @@ +$comment +SF-wB97X-D +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = wB97X-D +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +N_FROZEN_CORE = 0 +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_wb97x_d.log b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_wb97x_d.log new file mode 100644 index 0000000..0d0908b --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_wb97x_d.log @@ -0,0 +1,551 @@ + +Running Job 1 of 1 cbutadiene_rect_sf_wb97x_d.inp +qchem cbutadiene_rect_sf_wb97x_d.inp_3114.0 /mnt/beegfs/tmpdir/qchem3114/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_wb97x_d.inp_3114.0 /mnt/beegfs/tmpdir/qchem3114/ + 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 Feb 26 13:17:27 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem3114// + 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-D +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = wB97X-D +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +N_FROZEN_CORE = 0 +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7830000000 0.6715000000 -0.0000000000 + 2 C -0.7830000000 0.6715000000 0.0000000000 + 3 C -0.7830000000 -0.6715000000 0.0000000000 + 4 C 0.7830000000 -0.6715000000 -0.0000000000 + 5 H 1.5412388325 1.4321246597 -0.0000000000 + 6 H -1.5412388325 1.4321246597 0.0000000000 + 7 H -1.5412388325 -1.4321246597 0.0000000000 + 8 H 1.5412388325 -1.4321246597 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.88036818 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) 1.566000 + C ( 3) 2.063009 1.343000 + C ( 4) 1.343000 2.063009 1.566000 + H ( 5) 1.074000 2.445534 3.134856 2.236104 + H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478 + H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249 + H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801 + H ( 7) + H ( 8) 3.082478 + + A cutoff of 1.0D-12 yielded 2050 shell pairs + There are 20280 function pairs + Smallest overlap matrix eigenvalue = 3.76E-05 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000145 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 + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -39.9457501866 2.22e-02 + 2 649.0036363688 7.20e-01 + 3 648.7678559341 7.26e-01 + 4 641.5806139819 7.32e-01 + 5 641.0309936504 7.32e-01 + 6 640.9830078345 7.35e-01 + 7 638.0888365368 7.52e-01 + 8 638.5052272121 7.54e-01 + 9 630.8804068760 7.56e-01 + 10 648.3657949066 7.65e-01 + 11 660.0080358642 7.76e-01 + 12 659.8953897530 7.76e-01 + 13 660.4808511400 7.76e-01 + 14 660.6340924223 7.76e-01 + 15 656.7046323099 7.81e-01 + 16 654.8958584392 7.79e-01 + 17 -129.9907229775 1.21e-01 + 18 -94.6647195003 1.03e-01 + 19 -132.0746531542 5.77e-02 + 20 -146.0953132869 2.65e-02 + 21 -151.1976865108 1.50e-02 + 22 -154.3990188902 3.24e-03 + 23 -154.5552597291 1.99e-03 + 24 -154.6286659613 9.22e-05 + 25 -154.6288270689 1.91e-05 + 26 -154.6288377611 4.07e-06 + 27 -154.6288380394 8.82e-07 + 28 -154.6288380097 1.87e-07 + 29 -154.6288380163 3.79e-08 + 30 -154.6288380218 6.15e-09 + 31 -154.6288380226 1.24e-09 + 32 -154.6288380225 2.63e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 121.80s wall 123.00s + = 2.005853703 + SCF energy in the final basis set = -154.6288380225 + Total energy in the final basis set = -154.6288380225 + + 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 20 0.009722 0.000570 + 2 0 20 0.001702 0.000324 + 3 0 20 0.000532 0.000113 + 4 3 17 0.000292 0.000109 + 5 10 10 0.001233 0.001037 + 6 16 4 0.000462 0.000325 + 7 17 3 0.000114 0.000088 + 8 18 2 0.000033 0.000024 + 9 19 1 0.000009 0.000003 + 10 20 0 0.000006 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.9177 + Total energy for state 1: -154.66256320 au + : 0.0138 + S( 2) --> S( 1) amplitude = 0.9944 alpha + + Excited state 2: excitation energy (eV) = 0.8531 + Total energy for state 2: -154.59748738 au + : 1.9929 + S( 1) --> S( 1) amplitude = 0.6412 alpha + S( 2) --> S( 2) amplitude = 0.7646 alpha + + Excited state 3: excitation energy (eV) = 1.4482 + Total energy for state 3: -154.57561820 au + : 0.0268 + S( 1) --> S( 1) amplitude = 0.7653 alpha + S( 2) --> S( 2) amplitude = -0.6418 alpha + + Excited state 4: excitation energy (eV) = 3.2941 + Total energy for state 4: -154.50778190 au + : 0.0207 + S( 1) --> S( 2) amplitude = 0.9920 alpha + + Excited state 5: excitation energy (eV) = 4.0931 + Total energy for state 5: -154.47842082 au + : 1.0117 + D( 13) --> S( 1) amplitude = 0.9940 + + Excited state 6: excitation energy (eV) = 5.1109 + Total energy for state 6: -154.44101629 au + : 1.0061 + D( 12) --> S( 1) amplitude = -0.5703 + S( 2) --> V( 5) amplitude = 0.8160 alpha + + Excited state 7: excitation energy (eV) = 5.1572 + Total energy for state 7: -154.43931569 au + : 1.0088 + S( 2) --> V( 2) amplitude = 0.9095 alpha + S( 2) --> V( 6) amplitude = -0.3957 alpha + + Excited state 8: excitation energy (eV) = 5.5288 + Total energy for state 8: -154.42565795 au + : 1.0091 + S( 2) --> V( 1) amplitude = 0.9906 alpha + + Excited state 9: excitation energy (eV) = 5.9916 + Total energy for state 9: -154.40865248 au + : 1.0157 + D( 11) --> S( 1) amplitude = 0.9911 + + Excited state 10: excitation energy (eV) = 6.0131 + Total energy for state 10: -154.40786073 au + : 1.0126 + D( 10) --> S( 1) amplitude = -0.3995 + D( 13) --> S( 2) amplitude = 0.9118 + + Excited state 11: excitation energy (eV) = 6.1018 + Total energy for state 11: -154.40460039 au + : 1.0109 + S( 2) --> V( 3) amplitude = 0.9845 alpha + + Excited state 12: excitation energy (eV) = 6.2971 + Total energy for state 12: -154.39742432 au + : 1.0118 + S( 2) --> V( 4) amplitude = 0.9745 alpha + + Excited state 13: excitation energy (eV) = 6.3889 + Total energy for state 13: -154.39405155 au + : 1.0060 + D( 12) --> S( 1) amplitude = 0.8183 + S( 2) --> V( 5) amplitude = 0.5722 alpha + + Excited state 14: excitation energy (eV) = 6.3974 + Total energy for state 14: -154.39373667 au + : 1.0099 + D( 10) --> S( 1) amplitude = 0.9117 + D( 13) --> S( 2) amplitude = 0.4000 + + Excited state 15: excitation energy (eV) = 6.8848 + Total energy for state 15: -154.37582698 au + : 1.0098 + S( 2) --> V( 2) amplitude = 0.3958 alpha + S( 2) --> V( 6) amplitude = 0.9038 alpha + + Excited state 16: excitation energy (eV) = 7.3245 + Total energy for state 16: -154.35966623 au + : 1.0100 + S( 1) --> V( 2) amplitude = 0.9041 alpha + S( 1) --> V( 6) amplitude = -0.4077 alpha + + Excited state 17: excitation energy (eV) = 7.5285 + Total energy for state 17: -154.35217104 au + : 1.0079 + S( 2) --> V( 7) amplitude = 0.9920 alpha + + Excited state 18: excitation energy (eV) = 7.7481 + Total energy for state 18: -154.34409887 au + : 1.0131 + S( 1) --> V( 1) amplitude = 0.9799 alpha + + Excited state 19: excitation energy (eV) = 8.0344 + Total energy for state 19: -154.33358107 au + : 1.0174 + D( 11) --> S( 2) amplitude = 0.9897 + + Excited state 20: excitation energy (eV) = 8.3434 + Total energy for state 20: -154.32222528 au + : 1.0206 + D( 10) --> S( 2) amplitude = 0.7684 + S( 1) --> V( 3) amplitude = 0.6145 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 191.50s + System time 0.00s + Wall time 213.57s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.308 -10.307 -10.307 -10.307 -0.987 -0.788 -0.714 -0.615 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.613 -0.487 -0.484 -0.483 -0.405 -0.305 -0.223 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.115 0.141 0.142 0.161 0.162 0.204 0.250 0.280 + 1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u + 0.322 0.331 0.333 0.375 0.396 0.411 0.421 0.431 + 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g 2 B3g 6 B2u + 0.432 0.493 0.498 0.517 0.523 0.527 0.561 0.600 + 8 Ag 2 Au 7 B3u 8 B3u 9 Ag 7 B2u 6 B1g 3 B1u + 0.602 0.606 0.688 0.748 0.776 0.793 0.794 0.832 + 7 B1g 8 B2u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g + 0.927 0.956 0.976 0.996 1.017 1.042 1.058 1.074 + 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u + 1.077 1.096 1.129 1.170 1.190 1.224 1.243 1.267 + 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u + 1.316 1.354 1.357 1.375 1.383 1.392 1.393 1.483 + 4 Au 14 Ag 11 B1g 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g + 1.508 1.614 1.635 1.666 1.674 1.718 1.785 1.834 + 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g + 1.910 1.916 2.016 2.186 2.217 2.366 2.408 2.425 + 6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag + 2.442 2.447 2.454 2.494 2.549 2.587 2.601 2.677 + 8 B1u 15 B1g 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u + 2.690 2.729 2.780 2.782 2.804 2.809 2.958 2.961 + 7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u + 2.980 2.988 3.017 3.035 3.040 3.051 3.080 3.122 + 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u + 3.135 3.167 3.197 3.216 3.222 3.228 3.254 3.264 + 7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g + 3.343 3.357 3.387 3.419 3.443 3.498 3.532 3.542 + 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g + 3.561 3.565 3.625 3.633 3.654 3.666 3.667 3.670 + 22 B2u 9 Au 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au + 3.687 3.775 3.826 3.885 3.885 3.895 3.948 3.960 + 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u + 4.017 4.027 4.029 4.061 4.075 4.110 4.111 4.237 + 12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag + 4.239 4.266 4.365 4.415 4.453 4.486 4.490 4.544 + 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g + 4.615 4.752 4.759 4.778 4.862 4.902 4.930 4.940 + 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u + 4.966 5.001 5.093 5.121 5.124 5.182 5.208 5.245 + 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g + 5.287 5.346 5.742 5.761 5.770 5.793 6.112 6.252 + 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag + 6.376 6.396 6.836 7.036 7.671 7.704 7.833 8.231 + 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u + 8.364 8.428 8.500 9.472 9.627 11.519 14.738 19.594 + 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u + 29.680 + 35 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.302 -10.302 -10.301 -10.301 -0.961 -0.758 -0.689 -0.605 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.597 -0.478 -0.470 -0.400 -0.394 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.036 0.034 0.143 0.148 0.163 0.166 0.190 0.211 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u + 0.249 0.282 0.321 0.339 0.342 0.383 0.411 0.424 + 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g + 0.432 0.440 0.441 0.501 0.517 0.522 0.527 0.533 + 8 Ag 6 B2u 2 B3g 7 B3u 2 Au 8 B3u 9 Ag 7 B2u + 0.561 0.609 0.614 0.623 0.718 0.748 0.790 0.793 + 6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u + 0.808 0.848 0.929 0.960 0.981 1.001 1.021 1.061 + 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g + 1.062 1.075 1.087 1.113 1.133 1.172 1.200 1.227 + 3 Au 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag + 1.245 1.276 1.333 1.361 1.364 1.387 1.392 1.396 + 10 B1g 12 B2u 4 Au 14 Ag 11 B1g 13 B3u 5 B2g 13 B2u + 1.408 1.484 1.527 1.617 1.640 1.682 1.687 1.721 + 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g + 1.800 1.858 1.922 1.934 2.035 2.190 2.227 2.383 + 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u + 2.428 2.438 2.455 2.467 2.486 2.515 2.565 2.607 + 7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u + 2.617 2.684 2.713 2.751 2.790 2.801 2.819 2.820 + 17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 18 B3u 16 B1g + 2.974 2.990 2.993 3.011 3.037 3.055 3.061 3.063 + 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u + 3.102 3.153 3.161 3.185 3.207 3.238 3.249 3.250 + 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u + 3.275 3.281 3.348 3.394 3.405 3.434 3.453 3.506 + 10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u + 3.538 3.567 3.570 3.572 3.642 3.662 3.668 3.689 + 24 Ag 11 B2g 22 B2u 9 Au 25 Ag 12 B1u 23 B2u 11 B3g + 3.690 3.690 3.698 3.780 3.842 3.890 3.898 3.914 + 10 Au 21 B1g 23 B3u 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g + 3.952 3.967 4.034 4.044 4.051 4.061 4.080 4.124 + 14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g + 4.128 4.247 4.258 4.282 4.370 4.417 4.454 4.497 + 13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u + 4.497 4.547 4.641 4.775 4.778 4.786 4.877 4.904 + 28 Ag 25 B1g 14 B3g 15 B1u 13 Au 29 Ag 27 B2u 28 B2u + 4.941 4.942 4.989 5.005 5.097 5.125 5.141 5.198 + 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g + 5.227 5.259 5.293 5.351 5.748 5.766 5.790 5.800 + 14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u + 6.124 6.259 6.383 6.409 6.844 7.045 7.679 7.724 + 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag + 7.845 8.247 8.370 8.444 8.515 9.479 9.633 11.524 + 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag + 14.745 19.600 29.688 + 35 B3u 35 B2u 35 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.156643 0.494186 + 2 C -0.156643 0.494186 + 3 C -0.156643 0.494186 + 4 C -0.156643 0.494186 + 5 H 0.156643 0.005814 + 6 H 0.156643 0.005814 + 7 H 0.156643 0.005814 + 8 H 0.156643 0.005814 + -------------------------------------------------------- + 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 -20.5055 XY 0.0000 YY -22.2446 + XZ 0.0000 YZ -0.0000 ZZ -26.8589 + 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 -132.0517 XXXY 0.0000 XXYY -31.4352 + XYYY 0.0000 YYYY -112.9762 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -31.3593 XYZZ 0.0000 YYZZ -27.9132 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.7609 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriFeb2613:23:052021FriFeb2613:23:052021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@ + + Total job time: 337.38s(wall), 313.54s(cpu) + Fri Feb 26 13:23:05 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_lc_wpbe08.inp b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_lc_wpbe08.inp new file mode 100644 index 0000000..2b05cb8 --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_lc_wpbe08.inp @@ -0,0 +1,39 @@ +$comment +SF-LC-wPBE08 +$end + +$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 = LC-wPBE08 +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_lc_wpbe08.log b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_lc_wpbe08.log new file mode 100644 index 0000000..e539cbf --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_lc_wpbe08.log @@ -0,0 +1,608 @@ + +Running Job 1 of 1 cbutadiene_square_sf_lc_wpbe08.inp +qchem cbutadiene_square_sf_lc_wpbe08.inp_3585.0 /mnt/beegfs/tmpdir/qchem3585/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_lc_wpbe08.inp_3585.0 /mnt/beegfs/tmpdir/qchem3585/ + 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 Feb 26 13:28:00 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem3585// + 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-LC-wPBE08 +$end + +$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 = LC-wPBE08 +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +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 + ----------------------------------------------------------------------- + Exchange: wPBE + LR-HF Correlation: PBE + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -39.3629326309 2.18e-02 + 2 857.7975281419 3.97e+00 + 3 857.4261824778 3.96e+00 + 4 859.4690589226 3.96e+00 + 5 862.9048889163 3.97e+00 + 6 862.3476371273 3.97e+00 + 7 864.5933918906 3.97e+00 + 8 867.1755655736 3.97e+00 + 9 866.9466222347 3.97e+00 + 10 865.3055656534 3.97e+00 + 11 864.1472390005 3.97e+00 + 12 865.2098780340 3.97e+00 + 13 866.9437755509 3.98e+00 + 14 869.0043905313 3.98e+00 + 15 870.0180898239 3.98e+00 + 16 867.8300455652 3.98e+00 + 17 -2871.4348168615 6.72e+00 + 18 139.4931432754 2.37e-01 + 19 1140.8135172823 1.80e+01 + 20 -4272.6921278936 4.06e+00 + 21 -234.2253543780 1.78e-01 + 22 -238.0941859859 1.13e-01 + 23 633.8140344816 2.84e+00 + 24 631.7934502009 3.06e+00 + 25 511.4621345985 2.41e+00 + 26 -3346.6800350882 3.16e+00 + 27 -19708.4282315473 1.95e+01 + 28 -16778.1207324138 1.75e+01 + 29 -11246.1813615346 1.21e+01 + 30 696.0757298323 9.28e-01 + 31 1042.6527806698 1.30e+00 + 32 -541775.8929726463 5.44e+02 + 33 446.0749005527 4.30e-01 + 34 -96.5759056127 1.94e-01 + 35 137.4052613017 3.97e-01 + 36 -226406.8380196340 2.73e+02 + 37 131.5479193998 2.96e-01 + 38 -111.6549937198 5.86e-02 + 39 -89.4047306080 8.17e-02 + 40 -87.8255634663 8.16e-02 + 41 -96.0566495832 7.31e-02 + 42 -179.1362869447 5.03e-02 + 43 -155.3758346885 5.26e-02 + 44 -129.9203964591 5.38e-02 + 45 25.3304386634 2.57e-01 + 46 -124.3682826507 5.32e-02 + 47 -8734.1993446014 5.62e+00 + 48 -428.3281427756 8.78e-01 + 49 -131.6243173562 4.66e-02 + 50 -127.1384725109 4.92e-02 + 51 -127.6943854353 4.70e-02 + 52 -130.5253709336 4.19e-02 + 53 -129.9128762030 4.14e-02 + 54 -129.9697098137 4.21e-02 + 55 -129.6287105578 4.28e-02 + 56 -129.3038710940 4.39e-02 + 57 -129.5557712540 4.35e-02 + 58 -126.4654358153 4.76e-02 + 59 -126.8924621737 4.68e-02 + 60 -130.5347775833 4.06e-02 + 61 -129.1566822666 4.14e-02 + 62 -128.3937750108 4.21e-02 + 63 -129.3561167097 4.29e-02 + 64 -135.2788215853 2.54e-02 + 65 -135.9479085540 2.59e-02 + 66 -139.8779810872 2.29e-02 + 67 -139.6200514811 2.51e-02 + 68 -140.4127656300 2.17e-02 + 69 -137.4578701340 2.40e-02 + 70 -149.5272056494 1.32e-02 + 71 -154.2942808408 3.59e-03 + 72 -154.5714660198 1.18e-03 + 73 -154.5983951010 1.79e-04 + 74 -154.5993119681 4.89e-05 + 75 -154.5994281938 1.54e-05 + 76 -154.5994420320 3.86e-06 + 77 -154.5994430681 9.15e-07 + 78 -154.5994431308 1.06e-07 + 79 -154.5994431323 1.63e-08 + 80 -154.5994431319 2.63e-09 + 81 -154.5994431319 4.70e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 178.04s wall 182.00s + = 2.007225248 + SCF energy in the final basis set = -154.5994431319 + Total energy in the final basis set = -154.5994431319 + + 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 20 0.014983 0.000910 + 2 0 20 0.004321 0.000667 + 3 0 20 0.001656 0.000313 + 4 2 18 0.000414 0.000049 + 5 6 14 0.000106 0.000013 + 6 10 10 0.000021 0.000002 + 7 20 0 0.000008 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 1.1943 + Total energy for state 1: -154.55555269 au + : 0.0314 + S( 1) --> S( 1) amplitude = 0.7007 alpha + S( 2) --> S( 2) amplitude = 0.7007 alpha + + Excited state 2: excitation energy (eV) = 1.2560 + Total energy for state 2: -154.55328552 au + : 2.0118 + S( 1) --> S( 1) amplitude = 0.7046 alpha + S( 2) --> S( 2) amplitude = -0.7046 alpha + + Excited state 3: excitation energy (eV) = 1.7647 + Total energy for state 3: -154.53459049 au + : 0.0122 + S( 1) --> S( 2) amplitude = 0.7046 alpha + S( 2) --> S( 1) amplitude = -0.7046 alpha + + Excited state 4: excitation energy (eV) = 1.8577 + Total energy for state 4: -154.53117300 au + : 0.0098 + S( 1) --> S( 2) amplitude = 0.7049 alpha + S( 2) --> S( 1) amplitude = 0.7049 alpha + + Excited state 5: excitation energy (eV) = 6.4010 + Total energy for state 5: -154.36421125 au + : 1.0193 + D( 12) --> S( 1) amplitude = 0.7003 + D( 13) --> S( 2) amplitude = 0.7003 + + Excited state 6: excitation energy (eV) = 6.4311 + Total energy for state 6: -154.36310343 au + : 1.0198 + D( 12) --> S( 1) amplitude = -0.7001 + D( 13) --> S( 2) amplitude = 0.7001 + + Excited state 7: excitation energy (eV) = 6.7244 + Total energy for state 7: -154.35232651 au + : 1.0072 + D( 10) --> S( 1) amplitude = 0.6168 + S( 1) --> V( 5) amplitude = 0.7751 alpha + + Excited state 8: excitation energy (eV) = 6.7244 + Total energy for state 8: -154.35232651 au + : 1.0072 + D( 10) --> S( 2) amplitude = 0.6168 + S( 2) --> V( 5) amplitude = 0.7751 alpha + + Excited state 9: excitation energy (eV) = 6.7873 + Total energy for state 9: -154.35001442 au + : 1.0277 + D( 12) --> S( 2) amplitude = 0.6928 + D( 13) --> S( 1) amplitude = -0.6928 + + Excited state 10: excitation energy (eV) = 6.8606 + Total energy for state 10: -154.34731921 au + : 1.0100 + D( 12) --> S( 2) amplitude = 0.6999 + D( 13) --> S( 1) amplitude = 0.6999 + + Excited state 11: excitation energy (eV) = 7.1713 + Total energy for state 11: -154.33590127 au + : 1.0208 + S( 2) --> V( 1) amplitude = 0.9378 alpha + S( 2) --> V( 4) amplitude = 0.2762 alpha + + Excited state 12: excitation energy (eV) = 7.1713 + Total energy for state 12: -154.33590127 au + : 1.0208 + S( 1) --> V( 1) amplitude = 0.9378 alpha + S( 1) --> V( 4) amplitude = -0.2762 alpha + + Excited state 13: excitation energy (eV) = 7.3598 + Total energy for state 13: -154.32897593 au + : 1.0257 + D( 11) --> S( 2) amplitude = 0.9863 + + Excited state 14: excitation energy (eV) = 7.3598 + Total energy for state 14: -154.32897593 au + : 1.0257 + D( 11) --> S( 1) amplitude = 0.9863 + + Excited state 15: excitation energy (eV) = 7.4124 + Total energy for state 15: -154.32704392 au + : 1.0263 + S( 1) --> V( 2) amplitude = -0.6786 alpha + S( 1) --> V( 6) amplitude = -0.1529 alpha + S( 2) --> V( 3) amplitude = 0.6786 alpha + S( 2) --> V( 7) amplitude = 0.1529 alpha + + Excited state 16: excitation energy (eV) = 7.5092 + Total energy for state 16: -154.32348497 au + : 1.0212 + S( 1) --> V( 2) amplitude = 0.6833 alpha + S( 2) --> V( 3) amplitude = 0.6833 alpha + + Excited state 17: excitation energy (eV) = 7.6690 + Total energy for state 17: -154.31761216 au + : 1.0128 + S( 1) --> V( 3) amplitude = 0.6342 alpha + S( 1) --> V( 7) amplitude = 0.2984 alpha + S( 2) --> V( 2) amplitude = -0.6342 alpha + S( 2) --> V( 6) amplitude = -0.2984 alpha + + Excited state 18: excitation energy (eV) = 7.7581 + Total energy for state 18: -154.31433793 au + : 1.0121 + S( 1) --> V( 3) amplitude = 0.6388 alpha + S( 1) --> V( 7) amplitude = 0.2825 alpha + S( 2) --> V( 2) amplitude = 0.6388 alpha + S( 2) --> V( 6) amplitude = 0.2825 alpha + + Excited state 19: excitation energy (eV) = 8.3574 + Total energy for state 19: -154.29231538 au + : 1.0124 + S( 1) --> V( 1) amplitude = 0.2908 alpha + S( 1) --> V( 4) amplitude = 0.9404 alpha + S( 1) --> V( 14) amplitude = 0.1521 alpha + + Excited state 20: excitation energy (eV) = 8.3574 + Total energy for state 20: -154.29231538 au + : 1.0124 + S( 2) --> V( 1) amplitude = -0.2908 alpha + S( 2) --> V( 4) amplitude = 0.9404 alpha + S( 2) --> V( 14) amplitude = 0.1521 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 82.84s + System time 0.00s + Wall time 106.85s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.156 -10.156 -10.156 -10.156 -1.062 -0.813 -0.813 -0.669 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.665 -0.547 -0.531 -0.491 -0.491 -0.303 -0.303 + 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.129 0.148 0.162 0.162 0.170 0.267 0.269 0.269 + 1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu + 0.343 0.352 0.380 0.426 0.426 0.428 0.428 0.436 + 2 B2g 2 A2u 1 A2g 2 Eg 2 Eg 6 Eu 6 Eu 4 B1g + 0.456 0.516 0.544 0.545 0.545 0.576 0.576 0.579 + 6 A1g 2 B2u 7 A1g 7 Eu 7 Eu 8 Eu 8 Eu 5 B1g + 0.633 0.653 0.693 0.798 0.798 0.824 0.824 0.867 + 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g + 0.954 1.006 1.012 1.027 1.096 1.096 1.100 1.109 + 7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg + 1.109 1.120 1.179 1.179 1.256 1.256 1.268 1.277 + 4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g + 1.365 1.386 1.397 1.429 1.429 1.430 1.430 1.517 + 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg 5 Eg 9 B1g + 1.540 1.682 1.697 1.699 1.718 1.784 1.784 1.901 + 4 B2u 11 A1g 5 A2u 10 B1g 4 A2g 14 Eu 14 Eu 6 Eg + 1.901 1.961 2.064 2.249 2.249 2.481 2.483 2.493 + 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 6 A2u 2 B1u 16 Eu + 2.493 2.493 2.495 2.502 2.569 2.600 2.689 2.689 + 16 Eu 11 B1g 13 A1g 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu + 2.744 2.744 2.860 2.860 2.875 2.910 2.976 2.986 + 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g + 3.000 3.000 3.042 3.098 3.098 3.119 3.185 3.186 + 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg + 3.186 3.216 3.243 3.243 3.249 3.259 3.288 3.288 + 9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg + 3.363 3.406 3.426 3.491 3.491 3.609 3.611 3.611 + 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu + 3.633 3.662 3.673 3.673 3.679 3.694 3.694 3.706 + 3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u + 3.728 3.872 3.872 3.877 3.921 3.977 3.990 3.990 + 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg + 4.019 4.019 4.069 4.104 4.136 4.148 4.148 4.273 + 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g + 4.352 4.423 4.462 4.462 4.465 4.465 4.544 4.579 + 9 B2u 17 B1g 14 Eg 14 Eg 26 Eu 26 Eu 19 A1g 8 A2g + 4.746 4.755 4.755 4.800 4.908 4.913 4.975 4.975 + 4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu + 5.059 5.067 5.170 5.206 5.206 5.252 5.252 5.279 + 18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 10 B2u + 5.291 5.360 5.805 5.805 5.839 5.839 6.316 6.428 + 9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g 22 A1g 10 A2g + 6.429 6.429 7.017 7.017 7.676 7.914 8.054 8.054 + 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu + 8.350 8.350 8.564 9.515 9.537 11.533 16.950 16.950 + 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu + 29.713 + 24 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.149 -10.149 -10.149 -10.149 -1.038 -0.782 -0.782 -0.660 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.648 -0.519 -0.483 -0.483 -0.432 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + 0.030 0.030 0.150 0.166 0.166 0.174 0.232 0.276 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu + 0.276 0.279 0.348 0.370 0.386 0.453 0.453 0.455 + 5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 4 B1g + 0.457 0.460 0.460 0.551 0.552 0.554 0.554 0.583 + 6 A1g 2 Eg 2 Eg 7 A1g 2 B2u 7 Eu 7 Eu 8 Eu + 0.583 0.591 0.641 0.683 0.744 0.805 0.805 0.847 + 8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg + 0.847 0.886 0.963 1.012 1.030 1.032 1.104 1.104 + 3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu + 1.111 1.133 1.138 1.138 1.185 1.185 1.272 1.277 + 3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu + 1.277 1.280 1.393 1.396 1.406 1.435 1.435 1.452 + 12 Eu 3 A2g 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg + 1.452 1.536 1.568 1.689 1.707 1.725 1.728 1.798 + 5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu + 1.798 1.936 1.936 1.970 2.088 2.259 2.259 2.508 + 14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 13 A1g + 2.509 2.510 2.510 2.511 2.511 2.541 2.590 2.614 + 2 B1u 11 B1g 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g + 2.700 2.700 2.772 2.772 2.877 2.877 2.897 2.913 + 17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g + 2.991 3.005 3.020 3.020 3.064 3.122 3.122 3.147 + 5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u + 3.207 3.211 3.211 3.244 3.266 3.271 3.271 3.286 + 3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u + 3.312 3.312 3.370 3.442 3.442 3.500 3.500 3.615 + 10 Eg 10 Eg 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 8 B2g + 3.624 3.624 3.640 3.685 3.698 3.698 3.702 3.702 + 22 Eu 22 Eu 3 A1u 17 A1g 11 Eg 11 Eg 23 Eu 23 Eu + 3.702 3.726 3.752 3.876 3.876 3.895 3.923 3.979 + 9 A2u 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u + 4.015 4.015 4.031 4.031 4.094 4.104 4.141 4.166 + 12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg + 4.166 4.282 4.377 4.427 4.465 4.465 4.487 4.487 + 13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg + 4.550 4.581 4.769 4.769 4.774 4.816 4.915 4.933 + 19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g + 4.978 4.978 5.071 5.089 5.186 5.223 5.223 5.257 + 28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu + 5.257 5.299 5.309 5.362 5.810 5.810 5.843 5.859 + 29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u + 6.323 6.432 6.443 6.443 7.024 7.024 7.696 7.924 + 22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g + 8.064 8.064 8.370 8.370 8.583 9.524 9.545 11.542 + 33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g + 16.960 16.960 29.723 + 35 Eu 35 Eu 24 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.153856 0.523473 + 2 C -0.153856 0.523473 + 3 C -0.153856 0.523473 + 4 C -0.153856 0.523473 + 5 H 0.153856 -0.023473 + 6 H 0.153856 -0.023473 + 7 H 0.153856 -0.023473 + 8 H 0.153856 -0.023473 + -------------------------------------------------------- + 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 -21.2176 XY -0.0000 YY -21.2176 + XZ -0.0000 YZ -0.0000 ZZ -26.7281 + 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 -105.0251 XXXY -0.0000 XXYY -44.8196 + XYYY -0.0000 YYYY -105.0251 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -29.0087 XYZZ -0.0000 YYZZ -29.0087 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -31.2299 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriFeb2613:32:492021FriFeb2613:32:492021\0\\#,ProcedureUnspecified,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\\\@ + + Total job time: 289.27s(wall), 261.23s(cpu) + Fri Feb 26 13:32:49 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_wb97x_d.inp b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_wb97x_d.inp new file mode 100644 index 0000000..1ae417c --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_wb97x_d.inp @@ -0,0 +1,39 @@ +$comment +SF-wB97X-D +$end + +$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 = wB97X-D +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_wb97x_d.log b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_wb97x_d.log new file mode 100644 index 0000000..9daefc5 --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_wb97x_d.log @@ -0,0 +1,555 @@ + +Running Job 1 of 1 cbutadiene_square_sf_wb97x_d.inp +qchem cbutadiene_square_sf_wb97x_d.inp_2924.0 /mnt/beegfs/tmpdir/qchem2924/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_wb97x_d.inp_2924.0 /mnt/beegfs/tmpdir/qchem2924/ + 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 Feb 26 13:16:10 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem2924// + 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-D +$end + +$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 = wB97X-D +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +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 = 99.49142164 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 + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -39.7214594208 2.16e-02 + 2 1319.1447438761 6.12e+00 + 3 1319.1576336239 6.11e+00 + 4 1317.8840584732 6.11e+00 + 5 1317.9845608543 6.11e+00 + 6 1325.8812407798 6.13e+00 + 7 1326.3471275916 6.13e+00 + 8 1323.1755130011 6.12e+00 + 9 1325.3362515218 6.13e+00 + 10 1324.2721791973 6.12e+00 + 11 1324.5842438944 6.12e+00 + 12 1322.9682903185 6.12e+00 + 13 1322.0520114272 6.12e+00 + 14 1317.9548353753 6.12e+00 + 15 1319.5361887074 6.12e+00 + 16 1319.8314493739 6.13e+00 + 17 -7.2419914507 1.07e-01 + 18 -148.8767787076 1.77e-02 + 19 -142.0626654776 1.79e-02 + 20 -153.9314668117 5.49e-03 + 21 -154.6422352088 7.98e-04 + 22 -154.6633980786 1.41e-04 + 23 -154.6638024547 4.02e-05 + 24 -154.6638359439 5.16e-06 + 25 -154.6638368740 9.47e-07 + 26 -154.6638369185 1.87e-07 + 27 -154.6638369205 3.39e-08 + 28 -154.6638369205 7.59e-09 + 29 -154.6638369206 1.32e-09 + 30 -154.6638369205 1.66e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 99.95s wall 102.00s + = 2.005754891 + SCF energy in the final basis set = -154.6638369205 + Total energy in the final basis set = -154.6638369205 + + 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 20 0.010032 0.000664 + 2 0 20 0.002705 0.000525 + 3 0 20 0.000968 0.000216 + 4 4 16 0.000214 0.000030 + 5 8 12 0.000056 0.000009 + 6 18 2 0.000011 0.000002 + 7 20 0 0.000008 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.8582 + Total energy for state 1: -154.63229969 au + : 0.0212 + S( 1) --> S( 1) amplitude = -0.7033 alpha + S( 2) --> S( 2) amplitude = 0.7033 alpha + + Excited state 2: excitation energy (eV) = 0.8629 + Total energy for state 2: -154.63212580 au + : 2.0083 + S( 1) --> S( 1) amplitude = 0.7056 alpha + S( 2) --> S( 2) amplitude = 0.7056 alpha + + Excited state 3: excitation energy (eV) = 1.4505 + Total energy for state 3: -154.61053095 au + : 0.0110 + S( 1) --> S( 2) amplitude = 0.7063 alpha + S( 2) --> S( 1) amplitude = 0.7063 alpha + + Excited state 4: excitation energy (eV) = 1.5313 + Total energy for state 4: -154.60756259 au + : 0.0101 + S( 1) --> S( 2) amplitude = -0.7064 alpha + S( 2) --> S( 1) amplitude = 0.7064 alpha + + Excited state 5: excitation energy (eV) = 6.1600 + Total energy for state 5: -154.43746072 au + : 1.0130 + D( 12) --> S( 1) amplitude = 0.7039 + D( 13) --> S( 2) amplitude = 0.7039 + + Excited state 6: excitation energy (eV) = 6.1626 + Total energy for state 6: -154.43736571 au + : 1.0060 + D( 10) --> S( 1) amplitude = -0.5750 + S( 1) --> V( 5) amplitude = 0.8121 alpha + + Excited state 7: excitation energy (eV) = 6.1626 + Total energy for state 7: -154.43736571 au + : 1.0060 + D( 10) --> S( 2) amplitude = 0.5750 + S( 2) --> V( 5) amplitude = 0.8121 alpha + + Excited state 8: excitation energy (eV) = 6.2091 + Total energy for state 8: -154.43565773 au + : 1.0140 + D( 12) --> S( 1) amplitude = -0.7037 + D( 13) --> S( 2) amplitude = 0.7037 + + Excited state 9: excitation energy (eV) = 6.4502 + Total energy for state 9: -154.42679549 au + : 1.0092 + D( 12) --> S( 2) amplitude = 0.7041 + D( 13) --> S( 1) amplitude = 0.7041 + + Excited state 10: excitation energy (eV) = 6.4635 + Total energy for state 10: -154.42630644 au + : 1.0172 + D( 12) --> S( 2) amplitude = -0.6998 + D( 13) --> S( 1) amplitude = 0.6998 + + Excited state 11: excitation energy (eV) = 6.5381 + Total energy for state 11: -154.42356696 au + : 1.0124 + S( 2) --> V( 1) amplitude = 0.9696 alpha + S( 2) --> V( 4) amplitude = 0.1990 alpha + + Excited state 12: excitation energy (eV) = 6.5381 + Total energy for state 12: -154.42356696 au + : 1.0124 + S( 1) --> V( 1) amplitude = 0.9696 alpha + S( 1) --> V( 4) amplitude = -0.1990 alpha + + Excited state 13: excitation energy (eV) = 6.8248 + Total energy for state 13: -154.41302873 au + : 1.0165 + S( 1) --> V( 2) amplitude = 0.6929 alpha + S( 2) --> V( 3) amplitude = 0.6929 alpha + + Excited state 14: excitation energy (eV) = 6.8602 + Total energy for state 14: -154.41173081 au + : 1.0134 + S( 1) --> V( 2) amplitude = 0.6944 alpha + S( 2) --> V( 3) amplitude = -0.6944 alpha + + Excited state 15: excitation energy (eV) = 7.0242 + Total energy for state 15: -154.40570134 au + : 1.0073 + S( 1) --> V( 3) amplitude = 0.6811 alpha + S( 1) --> V( 8) amplitude = -0.1815 alpha + S( 2) --> V( 2) amplitude = 0.6811 alpha + S( 2) --> V( 7) amplitude = 0.1815 alpha + + Excited state 16: excitation energy (eV) = 7.0514 + Total energy for state 16: -154.40470332 au + : 1.0072 + S( 1) --> V( 3) amplitude = -0.6809 alpha + S( 1) --> V( 8) amplitude = 0.1728 alpha + S( 2) --> V( 2) amplitude = 0.6809 alpha + S( 2) --> V( 7) amplitude = 0.1728 alpha + + Excited state 17: excitation energy (eV) = 7.0752 + Total energy for state 17: -154.40382683 au + : 1.0161 + D( 11) --> S( 2) amplitude = 0.9930 + + Excited state 18: excitation energy (eV) = 7.0752 + Total energy for state 18: -154.40382683 au + : 1.0161 + D( 11) --> S( 1) amplitude = 0.9930 + + Excited state 19: excitation energy (eV) = 7.5100 + Total energy for state 19: -154.38784929 au + : 1.0093 + S( 1) --> V( 1) amplitude = 0.2079 alpha + S( 1) --> V( 4) amplitude = 0.9687 alpha + + Excited state 20: excitation energy (eV) = 7.5100 + Total energy for state 20: -154.38784929 au + : 1.0093 + S( 2) --> V( 1) amplitude = -0.2079 alpha + S( 2) --> V( 4) amplitude = 0.9687 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 155.57s + System time 0.00s + Wall time 171.06s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.305 -10.304 -10.304 -10.304 -0.991 -0.748 -0.748 -0.615 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.611 -0.485 -0.484 -0.448 -0.448 -0.262 -0.262 + 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.118 0.141 0.156 0.156 0.164 0.248 0.252 0.252 + 1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu + 0.325 0.331 0.355 0.404 0.404 0.406 0.408 0.408 + 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 4 B1g 2 Eg 2 Eg + 0.429 0.494 0.521 0.521 0.523 0.548 0.548 0.564 + 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.607 0.623 0.669 0.772 0.772 0.788 0.788 0.832 + 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g + 0.927 0.971 0.985 0.992 1.059 1.059 1.063 1.075 + 7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg + 1.075 1.079 1.142 1.142 1.225 1.225 1.228 1.239 + 4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g + 1.327 1.347 1.357 1.389 1.389 1.390 1.390 1.486 + 1 A1u 10 A1g 8 B1g 5 Eg 5 Eg 13 Eu 13 Eu 9 B1g + 1.503 1.643 1.661 1.673 1.677 1.743 1.743 1.873 + 4 B2u 11 A1g 10 B1g 5 A2u 4 A2g 14 Eu 14 Eu 6 Eg + 1.873 1.923 2.028 2.210 2.210 2.440 2.444 2.451 + 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 6 A2u 2 B1u 16 Eu + 2.451 2.452 2.454 2.468 2.529 2.554 2.646 2.646 + 16 Eu 11 B1g 13 A1g 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu + 2.707 2.707 2.818 2.818 2.833 2.865 2.935 2.940 + 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g + 2.958 2.958 3.001 3.056 3.056 3.078 3.144 3.146 + 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg + 3.146 3.178 3.202 3.202 3.205 3.216 3.248 3.248 + 9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg + 3.325 3.366 3.392 3.454 3.454 3.568 3.570 3.570 + 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu + 3.594 3.627 3.633 3.633 3.641 3.657 3.657 3.667 + 3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u + 3.687 3.835 3.835 3.835 3.883 3.939 3.954 3.954 + 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg + 3.979 3.979 4.034 4.066 4.096 4.111 4.111 4.232 + 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g + 4.315 4.383 4.426 4.426 4.427 4.427 4.508 4.543 + 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 19 A1g 8 A2g + 4.712 4.721 4.721 4.756 4.870 4.886 4.937 4.937 + 4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu + 5.026 5.030 5.140 5.164 5.164 5.215 5.215 5.252 + 18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 10 B2u + 5.257 5.319 5.767 5.767 5.799 5.806 6.291 6.390 + 9 A2g 11 B2g 30 Eu 30 Eu 11 B2u 20 B1g 22 A1g 10 A2g + 6.409 6.409 6.982 6.982 7.649 7.886 8.047 8.047 + 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu + 8.329 8.329 8.547 9.507 9.542 11.559 17.011 17.011 + 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu + 29.850 + 24 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.299 -10.298 -10.298 -10.298 -0.966 -0.720 -0.720 -0.605 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.595 -0.470 -0.438 -0.438 -0.402 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + 0.001 0.001 0.143 0.159 0.159 0.168 0.192 0.248 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 A1g + 0.257 0.257 0.324 0.339 0.360 0.414 0.414 0.423 + 5 Eu 5 Eu 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 4 B1g + 0.426 0.426 0.429 0.519 0.526 0.526 0.528 0.554 + 2 Eg 2 Eg 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu + 0.554 0.563 0.614 0.643 0.703 0.771 0.771 0.802 + 8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg + 0.802 0.848 0.928 0.974 0.992 0.996 1.062 1.062 + 3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu + 1.067 1.089 1.093 1.093 1.144 1.144 1.231 1.235 + 3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu + 1.235 1.241 1.343 1.356 1.363 1.393 1.393 1.405 + 12 Eu 3 A2g 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg + 1.405 1.487 1.522 1.649 1.666 1.678 1.694 1.753 + 5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu + 1.753 1.898 1.898 1.928 2.050 2.217 2.217 2.461 + 14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g + 2.461 2.463 2.467 2.470 2.470 2.500 2.549 2.570 + 2 B1u 13 A1g 6 A2u 16 Eu 16 Eu 5 B2u 7 A2u 6 B2g + 2.654 2.654 2.729 2.729 2.833 2.833 2.855 2.870 + 17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g + 2.946 2.965 2.980 2.980 3.022 3.075 3.075 3.101 + 5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u + 3.163 3.167 3.167 3.200 3.224 3.231 3.231 3.236 + 3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u + 3.267 3.267 3.331 3.406 3.409 3.464 3.464 3.573 + 10 Eg 10 Eg 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g + 3.581 3.581 3.599 3.648 3.657 3.657 3.665 3.665 + 22 Eu 22 Eu 3 A1u 17 A1g 11 Eg 11 Eg 9 A2u 23 Eu + 3.665 3.688 3.711 3.839 3.839 3.853 3.886 3.941 + 23 Eu 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u + 3.977 3.977 3.991 3.991 4.057 4.067 4.100 4.127 + 12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg + 4.127 4.242 4.334 4.388 4.427 4.427 4.450 4.450 + 13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg + 4.515 4.545 4.734 4.734 4.736 4.772 4.878 4.900 + 19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g + 4.938 4.938 5.033 5.047 5.152 5.180 5.180 5.220 + 28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu + 5.220 5.265 5.271 5.323 5.773 5.773 5.811 5.819 + 29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u + 6.299 6.397 6.420 6.420 6.991 6.991 7.670 7.898 + 22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g + 8.054 8.054 8.345 8.345 8.561 9.515 9.548 11.564 + 33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g + 17.018 17.018 29.857 + 35 Eu 35 Eu 24 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.159955 0.493904 + 2 C -0.159955 0.493904 + 3 C -0.159955 0.493904 + 4 C -0.159955 0.493904 + 5 H 0.159955 0.006096 + 6 H 0.159955 0.006096 + 7 H 0.159955 0.006096 + 8 H 0.159955 0.006096 + -------------------------------------------------------- + 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 -21.4170 XY -0.0000 YY -21.4170 + XZ -0.0000 YZ -0.0000 ZZ -26.7631 + 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 -106.5561 XXXY -0.0000 XXYY -44.7850 + XYYY -0.0000 YYYY -106.5561 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -29.1191 XYZZ 0.0000 YYZZ -29.1191 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -31.4999 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriFeb2613:20:452021FriFeb2613:20:452021\0\\#,ProcedureUnspecified,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\\\@ + + Total job time: 275.08s(wall), 255.87s(cpu) + Fri Feb 26 13:20:45 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + +