From dc79358c1ec648181f4814201e9d5785e498dfd3 Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Mon, 25 Jan 2021 17:35:21 +0100 Subject: [PATCH] input and output --- SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.inp | 32 + SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.log | 497 ++++++++++++ SF-CIS/AVDZ/CBD_sf_cis_avdz.inp | 31 + SF-CIS/AVDZ/CBD_sf_cis_avdz.log | 520 ++++++++++++ SF-CIS/AVQZ/CBD_sf_cis_avqz.inp | 31 + SF-CIS/AVQZ/CBD_sf_cis_avqz.log | 763 ++++++++++++++++++ SF-CIS/AVTZ/CBD_sf_cis_avtz.inp | 31 + SF-CIS/AVTZ/CBD_sf_cis_avtz.log | 603 ++++++++++++++ SF-CIS/q_chem | 11 + .../6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp | 32 + .../6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.log | 455 +++++++++++ SF-TDDFT/b3lyp/AVDZ/CBD_sf_td_b3lyp_avdz.inp | 31 + SF-TDDFT/b3lyp/AVDZ/CBD_sf_td_b3lyp_avdz.log | 472 +++++++++++ SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp | 53 ++ .../AVQZ/CBD_sf_td_b3lyp_avqz.inp_37862.0 | 31 + .../AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 | 27 + .../AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.1 | 25 + SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log | 192 +++++ SF-TDDFT/b3lyp/AVTZ/CBD_sf_td_b3lyp_avtz.inp | 31 + SF-TDDFT/b3lyp/AVTZ/CBD_sf_td_b3lyp_avtz.log | 553 +++++++++++++ SF-TDDFT/b3lyp/q_chem | 11 + SF-TDDFT/b3lyp/slurm-1151687.out | 47 ++ .../6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp | 32 + .../6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.log | 473 +++++++++++ .../bhhlyp/AVDZ/CBD_sf_td_bhhlyp_avdz.inp | 31 + .../bhhlyp/AVDZ/CBD_sf_td_bhhlyp_avdz.log | 492 +++++++++++ .../bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.inp | 31 + .../bhhlyp/AVTZ/CBD_sf_td_bhhlyp_avtz.inp | 31 + .../bhhlyp/AVTZ/CBD_sf_td_bhhlyp_avtz.log | 574 +++++++++++++ SF-TDDFT/bhhlyp/q_chem | 11 + .../blyp/6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp | 32 + .../blyp/6-31+G_d/CBD_sf_td_blyp_6_31G_d.log | 439 ++++++++++ SF-TDDFT/blyp/AVDZ/CBD_sf_td_blyp_avdz.inp | 31 + SF-TDDFT/blyp/AVDZ/CBD_sf_td_blyp_avdz.log | 457 +++++++++++ SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp | 31 + SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.log | 653 +++++++++++++++ SF-TDDFT/blyp/AVTZ/CBD_sf_td_blyp_avtz.inp | 31 + SF-TDDFT/blyp/AVTZ/CBD_sf_td_blyp_avtz.log | 530 ++++++++++++ SF-TDDFT/blyp/q_chem | 11 + 39 files changed, 8369 insertions(+) create mode 100644 SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.inp create mode 100644 SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.log create mode 100644 SF-CIS/AVDZ/CBD_sf_cis_avdz.inp create mode 100644 SF-CIS/AVDZ/CBD_sf_cis_avdz.log create mode 100644 SF-CIS/AVQZ/CBD_sf_cis_avqz.inp create mode 100644 SF-CIS/AVQZ/CBD_sf_cis_avqz.log create mode 100644 SF-CIS/AVTZ/CBD_sf_cis_avtz.inp create mode 100644 SF-CIS/AVTZ/CBD_sf_cis_avtz.log create mode 100755 SF-CIS/q_chem create mode 100644 SF-TDDFT/b3lyp/6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp create mode 100644 SF-TDDFT/b3lyp/6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.log create mode 100644 SF-TDDFT/b3lyp/AVDZ/CBD_sf_td_b3lyp_avdz.inp create mode 100644 SF-TDDFT/b3lyp/AVDZ/CBD_sf_td_b3lyp_avdz.log create mode 100644 SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp create mode 100644 SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_37862.0 create mode 100644 SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 create mode 100644 SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.1 create mode 100644 SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log create mode 100644 SF-TDDFT/b3lyp/AVTZ/CBD_sf_td_b3lyp_avtz.inp create mode 100644 SF-TDDFT/b3lyp/AVTZ/CBD_sf_td_b3lyp_avtz.log create mode 100755 SF-TDDFT/b3lyp/q_chem create mode 100644 SF-TDDFT/b3lyp/slurm-1151687.out create mode 100644 SF-TDDFT/bhhlyp/6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp create mode 100644 SF-TDDFT/bhhlyp/6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.log create mode 100644 SF-TDDFT/bhhlyp/AVDZ/CBD_sf_td_bhhlyp_avdz.inp create mode 100644 SF-TDDFT/bhhlyp/AVDZ/CBD_sf_td_bhhlyp_avdz.log create mode 100644 SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.inp create mode 100644 SF-TDDFT/bhhlyp/AVTZ/CBD_sf_td_bhhlyp_avtz.inp create mode 100644 SF-TDDFT/bhhlyp/AVTZ/CBD_sf_td_bhhlyp_avtz.log create mode 100755 SF-TDDFT/bhhlyp/q_chem create mode 100644 SF-TDDFT/blyp/6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp create mode 100644 SF-TDDFT/blyp/6-31+G_d/CBD_sf_td_blyp_6_31G_d.log create mode 100644 SF-TDDFT/blyp/AVDZ/CBD_sf_td_blyp_avdz.inp create mode 100644 SF-TDDFT/blyp/AVDZ/CBD_sf_td_blyp_avdz.log create mode 100644 SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp create mode 100644 SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.log create mode 100644 SF-TDDFT/blyp/AVTZ/CBD_sf_td_blyp_avtz.inp create mode 100644 SF-TDDFT/blyp/AVTZ/CBD_sf_td_blyp_avtz.log create mode 100755 SF-TDDFT/blyp/q_chem diff --git a/SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.inp b/SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.inp new file mode 100644 index 0000000..36dc314 --- /dev/null +++ b/SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.inp @@ -0,0 +1,32 @@ +$comment +SF-CIS +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = HF +BASIS = 6-31+G* +SCF_CONVERGENCE = 9 +THRESH = 12 +PURECART = 1111 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.log b/SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.log new file mode 100644 index 0000000..ccb3713 --- /dev/null +++ b/SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.log @@ -0,0 +1,497 @@ + +Running Job 1 of 1 6-31+G_d/CBD_sf_cis_6_31G_d.inp +qchem 6-31+G_d/CBD_sf_cis_6_31G_d.inp_46129.0 /mnt/beegfs/tmpdir/qchem46129/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_cis_6_31G_d.inp_46129.0 /mnt/beegfs/tmpdir/qchem46129/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jan 25 15:54:16 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem46129// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-CIS +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = HF +BASIS = 6-31+G* +SCF_CONVERGENCE = 9 +THRESH = 12 +PURECART = 1111 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 6-31+G(d) + There are 28 shells and 80 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-12 yielded 406 shell pairs + There are 3352 function pairs ( 3702 Cartesian) + Smallest overlap matrix eigenvalue = 2.41E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.0598004125 4.24e-02 + 2 -153.5721137866 2.95e-03 + 3 -153.6143304812 7.64e-04 + 4 -153.6178219347 1.27e-04 + 5 -153.6179419896 6.30e-05 + 6 -153.6179732664 2.95e-05 + 7 -153.6179831397 9.71e-06 + 8 -153.6179843431 1.88e-06 + 9 -153.6179843879 4.04e-07 + 10 -153.6179843899 1.05e-07 + 11 -153.6179843903 2.38e-08 + 12 -153.6179843900 3.09e-09 + 13 -153.6179843903 5.70e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 0.88s wall 1.00s + = 2.015991460 + SCF energy in the final basis set = -153.6179843903 + Total energy in the final basis set = -153.6179843903 + + Spin-flip UCIS calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 20 0.027268 0.002932 + 2 0 20 0.013399 0.002469 + 3 0 20 0.005837 0.001243 + 4 0 20 0.006186 0.002194 + 5 0 20 0.003070 0.001269 + 6 5 15 0.002832 0.001187 + 7 9 11 0.000976 0.000485 + 8 12 8 0.000336 0.000188 + 9 18 2 0.000073 0.000046 + 10 18 2 0.000020 0.000009 + 11 19 1 0.000009 0.000001 + 12 20 0 0.000008 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-CIS Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.3467 + Total energy for state 1: -153.66747429 au + : 0.0812 + S( 1) --> V( 3) amplitude = 0.2192 alpha + S( 1) --> V( 13) amplitude = 0.1821 alpha + S( 2) --> S( 1) amplitude = 0.8847 alpha + S( 2) --> V( 11) amplitude = -0.3147 alpha + + Excited state 2: excitation energy (eV) = 0.1678 + Total energy for state 2: -153.61181764 au + : 2.0446 + S( 1) --> S( 1) amplitude = 0.6465 alpha + S( 1) --> V( 11) amplitude = -0.2537 alpha + S( 2) --> V( 3) amplitude = 0.5972 alpha + S( 2) --> V( 13) amplitude = 0.3853 alpha + + Excited state 3: excitation energy (eV) = 2.5077 + Total energy for state 3: -153.52582761 au + : 0.0449 + S( 1) --> S( 1) amplitude = 0.6729 alpha + S( 1) --> V( 11) amplitude = -0.2168 alpha + S( 2) --> V( 3) amplitude = -0.6496 alpha + S( 2) --> V( 13) amplitude = -0.2724 alpha + + Excited state 4: excitation energy (eV) = 4.0323 + Total energy for state 4: -153.46979973 au + : 0.0915 + S( 1) --> V( 3) amplitude = 0.8012 alpha + S( 1) --> V( 13) amplitude = 0.4640 alpha + S( 2) --> S( 1) amplitude = -0.3382 alpha + + Excited state 5: excitation energy (eV) = 4.4527 + Total energy for state 5: -153.45435078 au + : 1.0238 + S( 2) --> V( 2) amplitude = 0.9396 alpha + S( 2) --> V( 10) amplitude = -0.2804 alpha + + Excited state 6: excitation energy (eV) = 4.4566 + Total energy for state 6: -153.45420871 au + : 1.0272 + D( 13) --> S( 1) amplitude = 0.2064 + S( 2) --> S( 2) amplitude = 0.8721 alpha + S( 2) --> V( 7) amplitude = -0.2030 alpha + S( 2) --> V( 14) amplitude = -0.1637 alpha + S( 2) --> V( 17) amplitude = 0.3222 alpha + + Excited state 7: excitation energy (eV) = 4.6776 + Total energy for state 7: -153.44608687 au + : 1.0249 + S( 2) --> V( 1) amplitude = 0.9626 alpha + S( 2) --> V( 15) amplitude = -0.1813 alpha + + Excited state 8: excitation energy (eV) = 4.8750 + Total energy for state 8: -153.43882998 au + : 1.0240 + D( 11) --> S( 1) amplitude = 0.5784 + D( 11) --> V( 11) amplitude = -0.2431 + S( 1) --> V( 5) amplitude = 0.1653 alpha + S( 2) --> V( 9) amplitude = 0.4791 alpha + S( 2) --> V( 19) amplitude = -0.5689 alpha + + Excited state 9: excitation energy (eV) = 5.1448 + Total energy for state 9: -153.42891797 au + : 1.0193 + S( 2) --> V( 5) amplitude = 0.9730 alpha + + Excited state 10: excitation energy (eV) = 5.1797 + Total energy for state 10: -153.42763246 au + : 1.0429 + D( 13) --> S( 1) amplitude = 0.8696 + D( 13) --> V( 11) amplitude = -0.3017 + S( 2) --> S( 2) amplitude = -0.2941 alpha + + Excited state 11: excitation energy (eV) = 5.4655 + Total energy for state 11: -153.41713087 au + : 1.0278 + S( 1) --> V( 2) amplitude = 0.1697 alpha + S( 2) --> V( 4) amplitude = 0.9390 alpha + S( 2) --> V( 16) amplitude = 0.1961 alpha + S( 2) --> V( 20) amplitude = -0.1600 alpha + + Excited state 12: excitation energy (eV) = 5.4926 + Total energy for state 12: -153.41613479 au + : 1.0217 + S( 2) --> V( 2) amplitude = 0.2635 alpha + S( 2) --> V( 10) amplitude = 0.9368 alpha + + Excited state 13: excitation energy (eV) = 5.8971 + Total energy for state 13: -153.40126999 au + : 1.0212 + S( 2) --> V( 6) amplitude = 0.9843 alpha + + Excited state 14: excitation energy (eV) = 6.2785 + Total energy for state 14: -153.38725375 au + : 1.0262 + D( 13) --> S( 1) amplitude = 0.2120 + S( 2) --> S( 2) amplitude = 0.2897 alpha + S( 2) --> V( 7) amplitude = 0.7769 alpha + S( 2) --> V( 17) amplitude = -0.4323 alpha + S( 2) --> V( 22) amplitude = 0.1843 alpha + + Excited state 15: excitation energy (eV) = 6.6956 + Total energy for state 15: -153.37192564 au + : 0.9976 + S( 1) --> V( 3) amplitude = 0.1762 alpha + S( 2) --> S( 1) amplitude = 0.3031 alpha + S( 2) --> V( 11) amplitude = 0.9315 alpha + + Excited state 16: excitation energy (eV) = 6.7680 + Total energy for state 16: -153.36926393 au + : 1.0689 + D( 12) --> S( 1) amplitude = 0.8981 + D( 12) --> V( 11) amplitude = -0.3365 + D( 13) --> V( 19) amplitude = -0.1762 + + Excited state 17: excitation energy (eV) = 6.9243 + Total energy for state 17: -153.36351962 au + : 1.0132 + S( 2) --> V( 3) amplitude = -0.4656 alpha + S( 2) --> V( 13) amplitude = 0.8590 alpha + + Excited state 18: excitation energy (eV) = 6.9438 + Total energy for state 18: -153.36280288 au + : 1.0326 + S( 1) --> S( 2) amplitude = 0.6688 alpha + S( 1) --> V( 7) amplitude = -0.1562 alpha + S( 1) --> V( 17) amplitude = 0.1843 alpha + S( 2) --> V( 8) amplitude = -0.6587 alpha + + Excited state 19: excitation energy (eV) = 7.0145 + Total energy for state 19: -153.36020695 au + : 1.0331 + D( 10) --> S( 1) amplitude = -0.4670 + D( 10) --> V( 11) amplitude = 0.1713 + D( 13) --> V( 3) amplitude = 0.6932 + D( 13) --> V( 13) amplitude = 0.4192 + S( 1) --> S( 2) amplitude = 0.1552 alpha + S( 2) --> V( 8) amplitude = 0.1589 alpha + + Excited state 20: excitation energy (eV) = 7.1625 + Total energy for state 20: -153.35476624 au + : 1.0325 + S( 1) --> V( 2) amplitude = 0.9061 alpha + S( 1) --> V( 10) amplitude = -0.2891 alpha + S( 2) --> V( 4) amplitude = -0.2015 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 5.80s + System time 0.00s + Wall time 11.08s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157 + 4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g + 0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249 + 5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u + 0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516 + 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g + 0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966 + 9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au + 1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247 + 9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag + 1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830 + 11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g + 1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562 + 12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au + 2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300 + 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g + 3.393 + 15 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.694 -0.558 -0.535 -0.455 -0.378 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141 + 1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag + 0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254 + 5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u + 0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429 + 6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u + 0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955 + 8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g + 0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190 + 3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u + 1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670 + 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u + 1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360 + 4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g + 2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000 + 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g + 3.096 3.308 3.402 + 15 B2u 14 B1g 15 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.243205 0.550599 + 2 C -0.243205 0.550599 + 3 C -0.243205 0.550599 + 4 C -0.243205 0.550599 + 5 H 0.243205 -0.050599 + 6 H 0.243205 -0.050599 + 7 H 0.243205 -0.050599 + 8 H 0.243205 -0.050599 + -------------------------------------------------------- + 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 -20.8207 XY 0.0000 YY -22.8336 + XZ -0.0000 YZ 0.0000 ZZ -28.2679 + 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 -134.3734 XXXY 0.0000 XXYY -32.7026 + XYYY 0.0000 YYYY -117.5540 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\MonJan2515:54:282021MonJan2515:54:282021\0\\#,HF,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.617984\\@ + + Total job time: 12.36s(wall), 6.78s(cpu) + Mon Jan 25 15:54:28 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-CIS/AVDZ/CBD_sf_cis_avdz.inp b/SF-CIS/AVDZ/CBD_sf_cis_avdz.inp new file mode 100644 index 0000000..c90b2c3 --- /dev/null +++ b/SF-CIS/AVDZ/CBD_sf_cis_avdz.inp @@ -0,0 +1,31 @@ +$comment +SF-CIS +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = HF +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-CIS/AVDZ/CBD_sf_cis_avdz.log b/SF-CIS/AVDZ/CBD_sf_cis_avdz.log new file mode 100644 index 0000000..92f311a --- /dev/null +++ b/SF-CIS/AVDZ/CBD_sf_cis_avdz.log @@ -0,0 +1,520 @@ + +Running Job 1 of 1 AVDZ/CBD_sf_cis_6_31G_d.inp +qchem AVDZ/CBD_sf_cis_6_31G_d.inp_21657.0 /mnt/beegfs/tmpdir/qchem21657/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_cis_6_31G_d.inp_21657.0 /mnt/beegfs/tmpdir/qchem21657/ + 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 Sat Jan 23 18:53:31 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem21657// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-CIS +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = HF +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVDZ + There are 56 shells and 128 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) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-12 yielded 1596 shell pairs + There are 8396 function pairs ( 9496 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.1272444610 2.75e-02 + 2 -153.5858978634 1.86e-03 + 3 -153.6286839832 4.87e-04 + 4 -153.6322968723 1.29e-04 + 5 -153.6324879949 4.28e-05 + 6 -153.6325264889 1.94e-05 + 7 -153.6325378066 6.36e-06 + 8 -153.6325391740 1.13e-06 + 9 -153.6325392124 2.55e-07 + 10 -153.6325392141 6.10e-08 + 11 -153.6325392203 1.46e-08 + 12 -153.6325392165 2.66e-09 + 13 -153.6325392186 5.60e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 5.56s wall 6.00s + = 2.017753802 + SCF energy in the final basis set = -153.6325392186 + Total energy in the final basis set = -153.6325392186 + + Spin-flip UCIS calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 20 0.018273 0.002269 + 2 0 20 0.011401 0.001675 + 3 0 20 0.004792 0.001012 + 4 0 20 0.002257 0.000537 + 5 0 20 0.001794 0.000778 + 6 5 15 0.001700 0.001090 + 7 7 13 0.000734 0.000444 + 8 10 10 0.000240 0.000140 + 9 17 3 0.000078 0.000047 + 10 17 3 0.000025 0.000013 + 11 19 1 0.000010 0.000002 + 12 20 0 0.000008 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-CIS Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.3031 + Total energy for state 1: -153.68042752 au + : 0.0829 + S( 1) --> V( 4) amplitude = -0.2069 alpha + S( 1) --> V( 17) amplitude = -0.1854 alpha + S( 2) --> V( 2) amplitude = 0.8823 alpha + S( 2) --> V( 12) amplitude = 0.3157 alpha + + Excited state 2: excitation energy (eV) = 0.1842 + Total energy for state 2: -153.62577160 au + : 2.0497 + S( 1) --> V( 2) amplitude = 0.6433 alpha + S( 1) --> V( 12) amplitude = 0.2514 alpha + S( 2) --> V( 4) amplitude = -0.5744 alpha + S( 2) --> V( 17) amplitude = -0.4124 alpha + + Excited state 3: excitation energy (eV) = 2.4177 + Total energy for state 3: -153.54369109 au + : 0.0549 + S( 1) --> V( 2) amplitude = 0.6695 alpha + S( 1) --> V( 12) amplitude = 0.2194 alpha + S( 2) --> V( 4) amplitude = 0.6261 alpha + S( 2) --> V( 17) amplitude = 0.3128 alpha + + Excited state 4: excitation energy (eV) = 3.8600 + Total energy for state 4: -153.49068554 au + : 1.0225 + S( 2) --> S( 1) amplitude = 0.9323 alpha + S( 2) --> V( 15) amplitude = 0.3327 alpha + + Excited state 5: excitation energy (eV) = 4.0452 + Total energy for state 5: -153.48388138 au + : 0.0946 + S( 1) --> V( 4) amplitude = -0.7718 alpha + S( 1) --> V( 17) amplitude = -0.5041 alpha + S( 2) --> V( 2) amplitude = -0.3356 alpha + + Excited state 6: excitation energy (eV) = 4.2438 + Total energy for state 6: -153.47658067 au + : 1.0252 + S( 2) --> S( 2) amplitude = 0.8414 alpha + S( 2) --> V( 7) amplitude = -0.3823 alpha + S( 2) --> V( 13) amplitude = 0.1986 alpha + S( 2) --> V( 20) amplitude = 0.2327 alpha + + Excited state 7: excitation energy (eV) = 4.3408 + Total energy for state 7: -153.47301633 au + : 1.0242 + S( 2) --> V( 1) amplitude = 0.9056 alpha + S( 2) --> V( 8) amplitude = -0.3366 alpha + S( 2) --> V( 14) amplitude = 0.1929 alpha + + Excited state 8: excitation energy (eV) = 4.8231 + Total energy for state 8: -153.45529267 au + : 1.0250 + D( 11) --> V( 2) amplitude = 0.5754 + D( 11) --> V( 12) amplitude = 0.2367 + S( 2) --> V( 10) amplitude = 0.4255 alpha + S( 2) --> V( 22) amplitude = -0.5856 alpha + S( 2) --> V( 37) amplitude = -0.1859 alpha + + Excited state 9: excitation energy (eV) = 4.9648 + Total energy for state 9: -153.45008800 au + : 1.0215 + S( 2) --> V( 6) amplitude = 0.9800 alpha + + Excited state 10: excitation energy (eV) = 5.0202 + Total energy for state 10: -153.44805098 au + : 1.0477 + D( 13) --> V( 2) amplitude = 0.8411 + D( 13) --> V( 12) amplitude = 0.2966 + S( 2) --> S( 2) amplitude = -0.2804 alpha + S( 2) --> V( 20) amplitude = 0.2179 alpha + + Excited state 11: excitation energy (eV) = 5.1017 + Total energy for state 11: -153.44505501 au + : 1.0242 + S( 2) --> V( 3) amplitude = 0.9072 alpha + S( 2) --> V( 11) amplitude = 0.3594 alpha + + Excited state 12: excitation energy (eV) = 5.3000 + Total energy for state 12: -153.43776800 au + : 1.0234 + S( 2) --> S( 1) amplitude = -0.1689 alpha + S( 2) --> V( 9) amplitude = 0.8948 alpha + S( 2) --> V( 15) amplitude = 0.2899 alpha + S( 2) --> V( 21) amplitude = -0.2006 alpha + + Excited state 13: excitation energy (eV) = 5.7033 + Total energy for state 13: -153.42294688 au + : 1.0232 + S( 2) --> V( 5) amplitude = 0.9813 alpha + + Excited state 14: excitation energy (eV) = 5.7683 + Total energy for state 14: -153.42055957 au + : 1.0286 + D( 13) --> V( 2) amplitude = 0.3331 + S( 2) --> S( 2) amplitude = 0.3874 alpha + S( 2) --> V( 7) amplitude = 0.6627 alpha + S( 2) --> V( 20) amplitude = -0.4852 alpha + + Excited state 15: excitation energy (eV) = 6.3775 + Total energy for state 15: -153.39816880 au + : 1.0235 + S( 2) --> V( 1) amplitude = 0.3598 alpha + S( 2) --> V( 8) amplitude = 0.8873 alpha + S( 2) --> V( 19) amplitude = -0.1735 alpha + S( 2) --> V( 24) amplitude = -0.1868 alpha + + Excited state 16: excitation energy (eV) = 6.4176 + Total energy for state 16: -153.39669826 au + : 0.9990 + S( 1) --> V( 4) amplitude = 0.1657 alpha + S( 2) --> V( 2) amplitude = -0.3091 alpha + S( 2) --> V( 12) amplitude = 0.9281 alpha + + Excited state 17: excitation energy (eV) = 6.5491 + Total energy for state 17: -153.39186473 au + : 1.0336 + D( 12) --> V( 2) amplitude = -0.1822 + S( 1) --> S( 1) amplitude = 0.8409 alpha + S( 1) --> V( 15) amplitude = 0.3188 alpha + S( 2) --> V( 3) amplitude = 0.2460 alpha + S( 2) --> V( 11) amplitude = -0.2109 alpha + + Excited state 18: excitation energy (eV) = 6.5918 + Total energy for state 18: -153.39029357 au + : 1.0144 + S( 2) --> V( 4) amplitude = 0.5206 alpha + S( 2) --> V( 17) amplitude = -0.8272 alpha + + Excited state 19: excitation energy (eV) = 6.7253 + Total energy for state 19: -153.38538733 au + : 1.0711 + D( 12) --> V( 2) amplitude = 0.8567 + D( 12) --> V( 12) amplitude = 0.3248 + D( 13) --> V( 22) amplitude = 0.1659 + S( 1) --> S( 1) amplitude = 0.2467 alpha + + Excited state 20: excitation energy (eV) = 6.8176 + Total energy for state 20: -153.38199764 au + : 1.0352 + D( 10) --> V( 2) amplitude = -0.1607 + D( 13) --> V( 4) amplitude = -0.2325 + D( 13) --> V( 17) amplitude = -0.1563 + S( 1) --> S( 2) amplitude = 0.7352 alpha + S( 1) --> V( 7) amplitude = -0.3988 alpha + S( 1) --> V( 13) amplitude = 0.1809 alpha + S( 1) --> V( 20) amplitude = 0.2131 alpha + S( 2) --> V( 14) amplitude = 0.2402 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 33.95s + System time 0.00s + Wall time 39.39s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au + 0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177 + 5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag + 0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u + 0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454 + 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g + 0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603 + 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u + 0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691 + 9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u + 0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843 + 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g + 0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113 + 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u + 1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419 + 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u + 1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676 + 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g + 1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905 + 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g + 1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239 + 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g + 2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726 + 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u + 2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653 + 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u + 4.434 + 23 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.693 -0.556 -0.534 -0.453 -0.382 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124 + 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u + 0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169 + 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u + 0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330 + 8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au + 0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434 + 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g + 0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580 + 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u + 0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703 + 10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u + 0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851 + 5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g + 0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090 + 5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g + 1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365 + 6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag + 1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629 + 6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag + 1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863 + 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g + 1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191 + 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag + 2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639 + 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g + 2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465 + 9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g + 3.601 3.663 4.444 + 23 B3u 23 B2u 23 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.205349 0.579517 + 2 C 0.205349 0.579517 + 3 C 0.205349 0.579517 + 4 C 0.205349 0.579517 + 5 H -0.205349 -0.079517 + 6 H -0.205349 -0.079517 + 7 H -0.205349 -0.079517 + 8 H -0.205349 -0.079517 + -------------------------------------------------------- + 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 -20.7234 XY 0.0000 YY -22.7866 + XZ 0.0000 YZ 0.0000 ZZ -28.1376 + 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 -134.1328 XXXY 0.0000 XXYY -32.2292 + XYYY 0.0000 YYYY -117.2622 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -33.1365 XYZZ 0.0000 YYZZ -30.7357 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2318:54:162021SatJan2318:54:162021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.632539\\@ + + Total job time: 45.43s(wall), 39.64s(cpu) + Sat Jan 23 18:54:16 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp b/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp new file mode 100644 index 0000000..5585c68 --- /dev/null +++ b/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp @@ -0,0 +1,31 @@ +$comment +SF-CIS +$end + +$molecule +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = HF +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-CIS/AVQZ/CBD_sf_cis_avqz.log b/SF-CIS/AVQZ/CBD_sf_cis_avqz.log new file mode 100644 index 0000000..dab5031 --- /dev/null +++ b/SF-CIS/AVQZ/CBD_sf_cis_avqz.log @@ -0,0 +1,763 @@ + +Running Job 1 of 1 AVQZ/CBD_sf_cis_6_31G_d.inp +qchem AVQZ/CBD_sf_cis_6_31G_d.inp_22621.0 /mnt/beegfs/tmpdir/qchem22621/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_6_31G_d.inp_22621.0 /mnt/beegfs/tmpdir/qchem22621/ + 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 Sat Jan 23 19:14:14 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem22621// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-CIS +$end + +$molecule +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = HF +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4786832100 1.2700471500 -0.0000000000 + 2 C -1.4786832100 1.2700471500 0.0000000000 + 3 C 1.4786832100 -1.2700471500 -0.0000000000 + 4 C -1.4786832100 -1.2700471500 0.0000000000 + 5 H 2.9144823700 2.7099451800 -0.0000000000 + 6 H -2.9144823700 2.7099451800 0.0000000000 + 7 H 2.9144823700 -2.7099451800 -0.0000000000 + 8 H -2.9144823700 -2.7099451800 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 52.30311973 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVQZ + There are 136 shells and 504 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) 2.957366 + C ( 3) 2.540094 3.898473 + C ( 4) 3.898473 2.540094 2.957366 + H ( 5) 2.033427 4.623117 4.231059 5.927921 + H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 + H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 + H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 + H ( 7) + H ( 8) 5.828965 + + A cutoff of 1.0D-12 yielded 7720 shell pairs + There are 105568 function pairs ( 171016 Cartesian) + Smallest overlap matrix eigenvalue = 3.74E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000080 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.8548341102 7.43e-04 + 2 -152.0859868626 9.72e-04 + 3 -152.3243296108 2.94e-04 + 4 -152.3454819503 1.09e-04 + 5 -152.3507509608 4.48e-05 + 6 -152.3528158437 4.68e-05 + 7 -152.3512403585 3.71e-05 + 8 -152.3495755736 8.38e-06 + 9 -152.3496413102 4.59e-06 + 10 -152.3496666223 3.47e-06 + 11 -152.3496942174 2.35e-06 + 12 -152.3497114272 1.71e-06 + 13 -152.3497232879 1.12e-06 + 14 -152.3497303140 4.62e-07 + 15 -152.3497310785 3.05e-07 + 16 -152.3497313658 1.82e-07 + 17 -152.3497314970 4.90e-08 + 18 -152.3497315012 2.04e-08 + 19 -152.3497315018 8.42e-09 + 20 -152.3497315020 3.00e-09 + 21 -152.3497315020 1.22e-09 + 22 -152.3497315021 4.46e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 1306.85s wall 1307.00s + = 2.022295934 + SCF energy in the final basis set = -152.3497315021 + Total energy in the final basis set = -152.3497315021 + + Spin-flip UCIS calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 20 0.014009 0.000925 + 2 0 20 0.005628 0.000567 + 3 0 20 0.004619 0.001199 + 4 0 20 0.005086 0.000696 + 5 0 20 0.002954 0.000589 + 6 1 19 0.000634 0.000121 + 7 3 17 0.000149 0.000026 + 8 11 9 0.000031 0.000006 + 9 20 0 0.000007 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-CIS Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.1729 + Total energy for state 1: -152.39283584 au + : 1.9433 + S( 2) --> S( 1) amplitude = 0.9401 alpha + S( 2) --> V( 3) amplitude = -0.1590 alpha + + Excited state 2: excitation energy (eV) = -0.0004 + Total energy for state 2: -152.34974635 au + : 0.3274 + D( 12) --> V( 4) amplitude = -0.5246 + D( 12) --> V( 18) amplitude = -0.1915 + S( 1) --> V( 1) amplitude = 0.6801 alpha + S( 1) --> V( 17) amplitude = -0.2358 alpha + S( 2) --> S( 1) amplitude = 0.2257 alpha + + Excited state 3: excitation energy (eV) = 0.0055 + Total energy for state 3: -152.34952790 au + : 1.9676 + D( 9) --> V( 2) amplitude = 0.1763 + D( 12) --> V( 1) amplitude = 0.6051 + D( 12) --> V( 17) amplitude = -0.2180 + S( 1) --> V( 4) amplitude = -0.6056 alpha + S( 1) --> V( 18) amplitude = -0.2168 alpha + + Excited state 4: excitation energy (eV) = 0.0560 + Total energy for state 4: -152.34767363 au + : 1.9637 + D( 9) --> V( 12) amplitude = 0.2055 + D( 10) --> V( 13) amplitude = -0.2420 + D( 11) --> V( 2) amplitude = -0.3862 + D( 13) --> S( 1) amplitude = 0.2726 + D( 13) --> V( 3) amplitude = 0.2946 + D( 13) --> V( 9) amplitude = 0.2002 + S( 2) --> S( 2) amplitude = 0.5752 alpha + + Excited state 5: excitation energy (eV) = 0.1577 + Total energy for state 5: -152.34393611 au + : 1.9895 + D( 9) --> V( 6) amplitude = -0.2137 + D( 9) --> V( 13) amplitude = 0.2569 + D( 10) --> S( 2) amplitude = -0.2702 + D( 10) --> V( 12) amplitude = -0.2690 + D( 11) --> S( 1) amplitude = 0.1991 + D( 11) --> V( 3) amplitude = 0.3787 + D( 11) --> V( 9) amplitude = 0.2451 + D( 13) --> V( 2) amplitude = -0.5584 + D( 13) --> V( 8) amplitude = -0.2090 + + Excited state 6: excitation energy (eV) = 0.2275 + Total energy for state 6: -152.34137174 au + : 1.0316 + D( 12) --> V( 6) amplitude = 0.2207 + D( 12) --> V( 10) amplitude = 0.4169 + D( 12) --> V( 13) amplitude = 0.1645 + S( 1) --> S( 2) amplitude = 0.7816 alpha + S( 1) --> V( 7) amplitude = 0.2391 alpha + S( 1) --> V( 16) amplitude = 0.1694 alpha + + Excited state 7: excitation energy (eV) = 0.2562 + Total energy for state 7: -152.34031736 au + : 1.0271 + S( 1) --> S( 1) amplitude = 0.9541 alpha + S( 2) --> V( 1) amplitude = -0.1988 alpha + + Excited state 8: excitation energy (eV) = 0.4307 + Total energy for state 8: -152.33390289 au + : 1.8024 + D( 9) --> V( 3) amplitude = 0.3207 + D( 9) --> V( 9) amplitude = 0.2011 + D( 10) --> V( 2) amplitude = 0.4282 + D( 10) --> V( 8) amplitude = 0.1637 + D( 11) --> V( 6) amplitude = -0.2633 + D( 11) --> V( 13) amplitude = 0.2532 + D( 12) --> V( 4) amplitude = 0.1865 + D( 13) --> S( 2) amplitude = 0.4350 + D( 13) --> V( 12) amplitude = 0.2942 + S( 1) --> V( 1) amplitude = -0.2461 alpha + + Excited state 9: excitation energy (eV) = 0.4493 + Total energy for state 9: -152.33322109 au + : 2.0068 + D( 9) --> S( 2) amplitude = -0.2278 + D( 9) --> V( 12) amplitude = -0.1577 + D( 10) --> V( 6) amplitude = -0.1830 + D( 11) --> V( 2) amplitude = 0.3313 + D( 13) --> V( 3) amplitude = -0.2837 + D( 13) --> V( 9) amplitude = -0.1795 + S( 2) --> S( 2) amplitude = 0.6901 alpha + S( 2) --> V( 7) amplitude = 0.2094 alpha + + Excited state 10: excitation energy (eV) = 0.4587 + Total energy for state 10: -152.33287393 au + : 1.0404 + D( 12) --> S( 2) amplitude = 0.7116 + D( 12) --> V( 7) amplitude = 0.2239 + D( 12) --> V( 16) amplitude = 0.1610 + S( 1) --> V( 6) amplitude = 0.2636 alpha + S( 1) --> V( 10) amplitude = 0.4949 alpha + S( 1) --> V( 13) amplitude = 0.1946 alpha + + Excited state 11: excitation energy (eV) = 0.5396 + Total energy for state 11: -152.32990164 au + : 2.1050 + D( 9) --> V( 2) amplitude = 0.4027 + D( 9) --> V( 8) amplitude = 0.1545 + D( 10) --> V( 3) amplitude = 0.3383 + D( 10) --> V( 9) amplitude = 0.2136 + D( 11) --> S( 2) amplitude = -0.3712 + D( 11) --> V( 12) amplitude = -0.2752 + D( 12) --> V( 1) amplitude = -0.2564 + D( 13) --> V( 6) amplitude = 0.2856 + D( 13) --> V( 13) amplitude = -0.2771 + S( 1) --> V( 4) amplitude = 0.2568 alpha + + Excited state 12: excitation energy (eV) = 0.9186 + Total energy for state 12: -152.31597268 au + : 1.0302 + D( 12) --> S( 1) amplitude = 0.9504 + S( 2) --> V( 4) amplitude = 0.1909 alpha + + Excited state 13: excitation energy (eV) = 1.0498 + Total energy for state 13: -152.31115200 au + : 1.1380 + D( 12) --> V( 11) amplitude = -0.5325 + D( 12) --> V( 21) amplitude = 0.2312 + S( 1) --> V( 5) amplitude = 0.6580 alpha + S( 1) --> V( 19) amplitude = -0.2953 alpha + S( 2) --> V( 10) amplitude = 0.2066 alpha + + Excited state 14: excitation energy (eV) = 1.2162 + Total energy for state 14: -152.30503746 au + : 1.1779 + D( 12) --> V( 5) amplitude = -0.5739 + D( 12) --> V( 19) amplitude = 0.2622 + D( 13) --> S( 1) amplitude = 0.3128 + S( 1) --> V( 11) amplitude = 0.5969 alpha + S( 1) --> V( 21) amplitude = -0.2534 alpha + S( 2) --> S( 2) amplitude = 0.1582 alpha + + Excited state 15: excitation energy (eV) = 1.3231 + Total energy for state 15: -152.30110824 au + : 1.0586 + S( 1) --> S( 1) amplitude = 0.2133 alpha + S( 2) --> V( 1) amplitude = 0.9342 alpha + S( 2) --> V( 17) amplitude = -0.2345 alpha + + Excited state 16: excitation energy (eV) = 1.4622 + Total energy for state 16: -152.29599652 au + : 1.9300 + D( 9) --> S( 2) amplitude = -0.3227 + D( 10) --> V( 6) amplitude = -0.1619 + D( 10) --> V( 10) amplitude = -0.2629 + D( 12) --> V( 5) amplitude = 0.1827 + D( 13) --> S( 1) amplitude = 0.7449 + D( 13) --> V( 3) amplitude = -0.2062 + S( 1) --> V( 11) amplitude = -0.1914 alpha + S( 2) --> S( 2) amplitude = -0.2340 alpha + + Excited state 17: excitation energy (eV) = 1.6712 + Total energy for state 17: -152.28831443 au + : 1.3085 + D( 9) --> V( 11) amplitude = -0.3069 + D( 10) --> V( 5) amplitude = 0.3475 + D( 10) --> V( 19) amplitude = -0.1501 + D( 11) --> V( 4) amplitude = 0.4701 + D( 11) --> V( 18) amplitude = 0.1528 + D( 13) --> V( 1) amplitude = 0.6202 + D( 13) --> V( 17) amplitude = -0.1898 + + Excited state 18: excitation energy (eV) = 1.6958 + Total energy for state 18: -152.28741179 au + : 1.3392 + D( 9) --> V( 5) amplitude = 0.3194 + D( 10) --> V( 11) amplitude = -0.3134 + D( 11) --> V( 1) amplitude = -0.5466 + D( 11) --> V( 17) amplitude = 0.1766 + D( 13) --> V( 4) amplitude = -0.5289 + D( 13) --> V( 18) amplitude = -0.1661 + S( 2) --> V( 5) amplitude = 0.2296 alpha + + Excited state 19: excitation energy (eV) = 1.7181 + Total energy for state 19: -152.28659290 au + : 1.9885 + D( 9) --> V( 10) amplitude = 0.2652 + D( 10) --> S( 2) amplitude = 0.3313 + D( 11) --> S( 1) amplitude = 0.7592 + D( 11) --> V( 3) amplitude = -0.1615 + S( 2) --> V( 6) amplitude = 0.1912 alpha + S( 2) --> V( 10) amplitude = 0.2517 alpha + + Excited state 20: excitation energy (eV) = 1.8634 + Total energy for state 20: -152.28125216 au + : 2.0104 + D( 10) --> S( 1) amplitude = 0.6854 + D( 11) --> S( 2) amplitude = 0.4298 + D( 11) --> V( 7) amplitude = 0.1892 + D( 13) --> V( 6) amplitude = -0.1582 + D( 13) --> V( 10) amplitude = -0.3813 + D( 13) --> V( 13) amplitude = -0.2231 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 6815.17s + System time 0.00s + Wall time 6832.40s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.483 -11.483 -11.483 -11.483 -0.859 -0.833 -0.792 -0.764 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.428 -0.407 -0.379 -0.354 -0.349 -0.331 -0.292 + 3 Ag 3 B3u 3 B2u 1 B1u 3 B1g 1 B2g 4 Ag + -- Virtual -- + -0.115 -0.096 -0.084 -0.046 -0.023 0.017 0.034 0.037 + 1 B3g 1 Au 4 B3u 4 B2u 5 Ag 5 B3u 5 B2u 4 B1g + 0.044 0.048 0.053 0.061 0.078 0.081 0.093 0.096 + 6 Ag 5 B1g 6 B3u 6 B2u 2 B1u 6 B1g 7 Ag 7 B2u + 0.097 0.097 0.098 0.113 0.116 0.135 0.147 0.152 + 2 B3g 2 B2g 7 B3u 8 Ag 2 Au 7 B1g 9 Ag 8 B3u + 0.154 0.161 0.197 0.199 0.205 0.229 0.229 0.233 + 8 B1g 8 B2u 9 B3u 3 B1u 9 B2u 4 B1u 3 B3g 3 B2g + 0.236 0.241 0.243 0.244 0.271 0.276 0.278 0.280 + 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 10 B1g 11 B3u 11 Ag + 0.282 0.292 0.292 0.293 0.296 0.297 0.308 0.309 + 3 Au 12 Ag 4 B3g 12 B2u 5 B1u 4 B2g 11 B1g 12 B3u + 0.330 0.347 0.380 0.390 0.393 0.393 0.393 0.394 + 13 Ag 4 Au 5 Au 12 B1g 14 Ag 5 B2g 13 B2u 13 B3u + 0.395 0.415 0.417 0.424 0.452 0.460 0.467 0.471 + 5 B3g 6 B1u 13 B1g 14 B3u 6 B2g 15 Ag 6 B3g 14 B2u + 0.485 0.530 0.533 0.540 0.554 0.568 0.605 0.608 + 14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B3u + 0.611 0.619 0.630 0.631 0.636 0.647 0.649 0.665 + 16 B2u 16 B1g 17 B2u 6 Au 7 B1u 8 B1u 17 B3u 19 Ag + 0.667 0.677 0.678 0.683 0.686 0.691 0.693 0.704 + 18 B2u 19 B2u 18 B3u 7 B2g 7 B3g 9 B1u 17 B1g 20 Ag + 0.704 0.712 0.713 0.731 0.732 0.755 0.756 0.762 + 19 B3u 10 B1u 21 Ag 8 B2g 8 B3g 22 Ag 7 Au 9 B2g + 0.768 0.770 0.783 0.787 0.788 0.793 0.796 0.799 + 9 B3g 11 B1u 8 Au 23 Ag 20 B2u 18 B1g 20 B3u 21 B2u + 0.801 0.802 0.813 0.817 0.832 0.836 0.839 0.847 + 10 B2g 21 B3u 9 Au 10 B3g 12 B1u 24 Ag 10 Au 19 B1g + 0.849 0.872 0.872 0.875 0.882 0.885 0.894 0.902 + 22 B3u 23 B3u 20 B1g 21 B1g 22 B2u 11 B2g 25 Ag 11 B3g + 0.903 0.921 0.928 0.934 0.944 0.955 0.961 0.971 + 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g 22 B1g 13 B1u + 0.974 0.980 1.023 1.028 1.032 1.057 1.060 1.061 + 25 B3u 23 B1g 11 Au 25 B2u 27 Ag 24 B1g 26 B3u 26 B2u + 1.108 1.110 1.120 1.123 1.127 1.151 1.177 1.197 + 28 Ag 12 Au 13 B2g 14 B1u 25 B1g 27 B2u 27 B3u 13 B3g + 1.216 1.258 1.282 1.283 1.294 1.304 1.337 1.340 + 26 B1g 13 Au 14 B2g 14 B3g 28 B3u 29 Ag 28 B2u 27 B1g + 1.397 1.428 1.433 1.462 1.469 1.480 1.485 1.500 + 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u 15 B1u 30 B3u + 1.521 1.541 1.542 1.543 1.580 1.585 1.586 1.588 + 15 B2g 29 B1g 31 Ag 15 B3g 16 B1u 31 B3u 30 B1g 31 B2u + 1.595 1.601 1.621 1.648 1.649 1.661 1.670 1.677 + 16 B3g 16 B2g 15 Au 32 Ag 31 B1g 16 Au 33 Ag 32 B3u + 1.705 1.716 1.742 1.760 1.771 1.777 1.810 1.816 + 32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u 17 B2g 17 B3g + 1.840 1.840 1.870 1.897 1.903 1.944 1.946 1.964 + 35 Ag 34 B3u 33 B1g 17 Au 18 B1u 36 Ag 34 B2u 19 B1u + 1.971 1.972 1.977 1.979 1.983 1.998 2.006 2.008 + 18 B3g 35 B3u 18 B2g 34 B1g 35 B2u 36 B2u 18 Au 37 Ag + 2.020 2.026 2.030 2.041 2.042 2.049 2.054 2.067 + 36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g 19 B2g 38 B3u + 2.083 2.097 2.099 2.104 2.107 2.117 2.129 2.154 + 39 Ag 36 B1g 19 B3g 21 B1u 37 B1g 40 Ag 38 B2u 22 B1u + 2.164 2.166 2.187 2.201 2.202 2.218 2.237 2.240 + 20 B2g 41 Ag 21 B2g 20 B3g 42 Ag 19 Au 39 B3u 21 B3g + 2.244 2.248 2.251 2.262 2.263 2.279 2.287 2.293 + 20 Au 23 B1u 40 B3u 39 B2u 43 Ag 22 B2g 38 B1g 44 Ag + 2.297 2.309 2.311 2.312 2.316 2.317 2.326 2.342 + 24 B1u 23 B2g 45 Ag 40 B2u 22 B3g 41 B3u 42 B3u 43 B3u + 2.348 2.351 2.354 2.361 2.362 2.379 2.380 2.390 + 25 B1u 23 B3g 39 B1g 41 B2u 21 Au 24 B2g 42 B2u 40 B1g + 2.405 2.406 2.408 2.424 2.432 2.435 2.443 2.459 + 43 B2u 44 B3u 46 Ag 41 B1g 22 Au 24 B3g 26 B1u 25 B2g + 2.465 2.475 2.476 2.477 2.484 2.498 2.507 2.515 + 47 Ag 27 B1u 42 B1g 44 B2u 23 Au 25 B3g 45 B3u 26 B2g + 2.519 2.526 2.535 2.537 2.543 2.572 2.582 2.584 + 43 B1g 45 B2u 24 Au 46 B3u 48 Ag 26 B3g 25 Au 47 B3u + 2.612 2.613 2.615 2.623 2.631 2.638 2.645 2.659 + 26 Au 28 B1u 27 B2g 46 B2u 44 B1g 47 B2u 27 B3g 48 B3u + 2.664 2.703 2.709 2.719 2.723 2.733 2.772 2.818 + 45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 29 B2g + 2.827 2.836 2.841 2.845 2.877 2.892 2.892 2.923 + 50 Ag 49 B3u 27 Au 28 B3g 49 B2u 48 B1g 51 Ag 28 Au + 2.926 2.929 2.963 3.036 3.038 3.075 3.097 3.108 + 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u 29 Au 52 Ag + 3.147 3.150 3.167 3.170 3.192 3.260 3.261 3.267 + 50 B1g 30 B1u 52 B2u 30 B2g 51 B1g 53 Ag 52 B3u 30 B3g + 3.270 3.296 3.305 3.334 3.360 3.402 3.521 3.523 + 52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u + 3.623 3.665 3.692 3.723 3.963 5.719 5.745 5.755 + 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g + 5.796 5.824 5.847 5.856 5.868 5.887 5.907 5.910 + 56 Ag 32 B1u 31 Au 57 Ag 56 B2u 32 B3g 33 B1u 56 B3u + 5.923 5.944 5.957 5.981 5.987 5.987 5.989 5.993 + 32 B2g 58 Ag 57 B3u 57 B2u 59 Ag 58 B3u 56 B1g 58 B2u + 6.007 6.016 6.025 6.052 6.053 6.057 6.063 6.090 + 32 Au 33 B3g 34 B1u 59 B3u 33 B2g 57 B1g 35 B1u 33 Au + 6.095 6.104 6.108 6.114 6.118 6.128 6.135 6.144 + 58 B1g 34 B3g 60 Ag 34 B2g 60 B3u 59 B2u 61 Ag 35 B2g + 6.152 6.173 6.177 6.204 6.212 6.223 6.265 6.302 + 59 B1g 60 B2u 35 B3g 62 Ag 34 Au 60 B1g 61 B2u 61 B3u + 6.307 6.325 6.355 6.371 6.381 6.383 6.393 6.404 + 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g 62 B3u 37 B1u + 6.417 6.426 6.430 6.443 6.445 6.457 6.458 6.467 + 38 B1u 61 B1g 64 Ag 37 B2g 63 B2u 37 B3g 63 B3u 36 Au + 6.472 6.474 6.489 6.490 6.491 6.519 6.521 6.522 + 62 B1g 38 B2g 39 B1u 64 B3u 65 Ag 38 B3g 39 B2g 66 Ag + 6.525 6.529 6.537 6.544 6.557 6.567 6.568 6.573 + 37 Au 38 Au 63 B1g 40 B1u 64 B2u 65 B3u 65 B2u 67 Ag + 6.574 6.576 6.578 6.579 6.587 6.589 6.591 6.594 + 41 B1u 40 B2g 39 B3g 66 B3u 40 B3g 41 B2g 66 B2u 64 B1g + 6.595 6.617 6.637 6.637 6.644 6.652 6.659 6.661 + 39 Au 65 B1g 68 Ag 40 Au 66 B1g 67 B3u 42 B1u 67 B2u + 6.675 6.683 6.691 6.693 6.695 6.705 6.710 6.732 + 68 B3u 42 B2g 69 Ag 41 B3g 69 B3u 68 B2u 42 B3g 41 Au + 6.739 6.739 6.745 6.753 6.767 6.789 6.792 6.795 + 42 Au 67 B1g 69 B2u 43 B1u 70 Ag 68 B1g 70 B2u 43 B2g + 6.802 6.845 6.846 6.882 6.889 6.911 6.951 6.998 + 43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u 71 B2u 70 B1g + 7.000 7.120 7.175 7.176 7.201 7.267 7.275 7.307 + 72 Ag 72 B3u 71 B1g 73 Ag 72 B2u 73 B3u 72 B1g 73 B2u + 7.463 7.702 7.748 7.749 7.784 8.082 8.140 8.150 + 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag + 8.152 8.200 8.220 8.227 8.305 8.419 8.432 8.433 + 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag + 8.433 8.444 8.450 8.458 8.501 8.552 8.595 8.603 + 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 46 B1u + 8.615 8.627 8.635 8.644 8.675 8.676 8.704 8.708 + 77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u 77 B1g 78 B2u + 8.760 9.263 9.269 9.277 9.395 21.123 21.254 21.404 + 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u + 21.518 + 80 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.475 -11.475 -11.475 -11.475 -0.807 -0.778 -0.748 -0.716 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.423 -0.398 -0.379 -0.341 -0.284 + 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag + -- Virtual -- + -0.074 -0.037 -0.015 -0.014 0.017 0.017 0.032 0.035 + 4 B3u 4 B2u 1 B1u 5 Ag 5 B3u 1 B2g 1 B3g 4 B1g + 0.038 0.046 0.056 0.057 0.062 0.064 0.087 0.093 + 5 B2u 6 Ag 6 B3u 5 B1g 1 Au 6 B2u 6 B1g 7 Ag + 0.098 0.098 0.101 0.114 0.115 0.122 0.129 0.136 + 7 B3u 7 B2u 2 B1u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g + 0.148 0.156 0.157 0.163 0.200 0.205 0.207 0.231 + 9 Ag 8 B1g 8 B3u 8 B2u 9 B3u 3 B1u 9 B2u 3 B3g + 0.236 0.238 0.239 0.244 0.244 0.246 0.274 0.278 + 3 B2g 4 B1u 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 10 B1g + 0.278 0.281 0.285 0.295 0.295 0.304 0.307 0.310 + 11 B3u 11 Ag 3 Au 12 B2u 12 Ag 4 B3g 4 B2g 11 B1g + 0.310 0.312 0.331 0.360 0.385 0.391 0.396 0.397 + 5 B1u 12 B3u 13 Ag 4 Au 5 Au 12 B1g 13 B2u 14 Ag + 0.400 0.403 0.403 0.418 0.428 0.454 0.465 0.474 + 5 B3g 13 B3u 5 B2g 13 B1g 14 B3u 6 B1u 15 Ag 14 B2u + 0.487 0.492 0.495 0.532 0.536 0.551 0.558 0.571 + 6 B2g 14 B1g 6 B3g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g + 0.611 0.613 0.614 0.622 0.635 0.645 0.650 0.654 + 18 Ag 16 B3u 16 B2u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u + 0.665 0.669 0.671 0.679 0.683 0.689 0.691 0.695 + 8 B1u 18 B2u 19 Ag 19 B2u 18 B3u 7 B3g 7 B2g 17 B1g + 0.701 0.705 0.709 0.716 0.722 0.736 0.739 0.761 + 9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B3g 8 B2g 7 Au + 0.770 0.774 0.777 0.779 0.787 0.790 0.790 0.797 + 22 Ag 11 B1u 9 B2g 9 B3g 8 Au 23 Ag 20 B2u 18 B1g + 0.800 0.803 0.809 0.815 0.823 0.825 0.837 0.838 + 20 B3u 21 B2u 21 B3u 10 B2g 9 Au 10 B3g 12 B1u 24 Ag + 0.848 0.851 0.855 0.878 0.883 0.885 0.891 0.893 + 19 B1g 10 Au 22 B3u 20 B1g 21 B1g 23 B3u 11 B2g 22 B2u + 0.897 0.906 0.907 0.924 0.929 0.937 0.953 0.963 + 25 Ag 11 B3g 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g + 0.966 0.976 0.978 0.984 1.029 1.030 1.035 1.062 + 22 B1g 25 B3u 13 B1u 23 B1g 11 Au 25 B2u 27 Ag 24 B1g + 1.064 1.064 1.112 1.123 1.129 1.130 1.132 1.153 + 26 B2u 26 B3u 28 Ag 12 Au 13 B2g 25 B1g 14 B1u 27 B2u + 1.178 1.211 1.223 1.272 1.289 1.289 1.301 1.305 + 27 B3u 13 B3g 26 B1g 13 Au 14 B3g 14 B2g 28 B3u 29 Ag + 1.342 1.343 1.401 1.430 1.435 1.469 1.473 1.484 + 27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u + 1.505 1.517 1.544 1.551 1.551 1.577 1.584 1.586 + 30 B3u 15 B1u 31 Ag 29 B1g 15 B2g 15 B3g 16 B1u 31 B3u + 1.589 1.589 1.597 1.607 1.627 1.650 1.650 1.674 + 30 B1g 31 B2u 16 B3g 16 B2g 15 Au 32 Ag 31 B1g 33 Ag + 1.681 1.687 1.709 1.719 1.746 1.764 1.774 1.781 + 32 B3u 16 Au 32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u + 1.812 1.821 1.843 1.843 1.872 1.900 1.912 1.952 + 17 B2g 17 B3g 34 B3u 35 Ag 33 B1g 17 Au 18 B1u 36 Ag + 1.953 1.975 1.975 1.977 1.983 1.984 1.988 2.001 + 34 B2u 19 B1u 35 B3u 18 B3g 34 B1g 18 B2g 35 B2u 36 B2u + 2.013 2.013 2.027 2.032 2.034 2.045 2.053 2.054 + 37 Ag 18 Au 36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g + 2.064 2.076 2.091 2.102 2.107 2.109 2.117 2.119 + 19 B2g 38 B3u 39 Ag 36 B1g 19 B3g 37 B1g 21 B1u 40 Ag + 2.134 2.166 2.171 2.173 2.207 2.217 2.217 2.232 + 38 B2u 22 B1u 41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au + 2.244 2.251 2.256 2.259 2.260 2.270 2.274 2.289 + 39 B3u 21 B3g 20 Au 40 B3u 23 B1u 43 Ag 39 B2u 22 B2g + 2.294 2.300 2.309 2.317 2.319 2.325 2.325 2.328 + 38 B1g 44 Ag 24 B1u 40 B2u 45 Ag 23 B2g 41 B3u 22 B3g + 2.333 2.349 2.358 2.363 2.363 2.369 2.372 2.386 + 42 B3u 43 B3u 25 B1u 39 B1g 23 B3g 41 B2u 21 Au 24 B2g + 2.387 2.397 2.410 2.411 2.411 2.428 2.440 2.443 + 42 B2u 40 B1g 44 B3u 46 Ag 43 B2u 41 B1g 24 B3g 22 Au + 2.452 2.466 2.468 2.479 2.481 2.488 2.493 2.507 + 26 B1u 47 Ag 25 B2g 44 B2u 27 B1u 42 B1g 23 Au 25 B3g + 2.509 2.520 2.523 2.530 2.539 2.540 2.545 2.577 + 45 B3u 26 B2g 43 B1g 45 B2u 24 Au 46 B3u 48 Ag 26 B3g + 2.585 2.588 2.620 2.622 2.624 2.627 2.633 2.640 + 47 B3u 25 Au 28 B1u 27 B2g 26 Au 46 B2u 44 B1g 47 B2u + 2.652 2.662 2.669 2.705 2.717 2.721 2.725 2.734 + 27 B3g 48 B3u 45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g + 2.781 2.822 2.830 2.840 2.848 2.849 2.881 2.894 + 28 B2g 29 B2g 50 Ag 49 B3u 27 Au 28 B3g 49 B2u 51 Ag + 2.897 2.926 2.929 2.931 2.964 3.038 3.047 3.077 + 48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u + 3.106 3.115 3.149 3.155 3.170 3.175 3.196 3.265 + 29 Au 52 Ag 50 B1g 30 B1u 52 B2u 30 B2g 51 B1g 53 Ag + 3.272 3.274 3.280 3.298 3.307 3.336 3.365 3.404 + 30 B3g 52 B3u 52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u + 3.524 3.526 3.625 3.667 3.693 3.725 3.965 5.744 + 53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u + 5.771 5.779 5.802 5.834 5.865 5.872 5.877 5.897 + 31 B2g 31 B3g 56 Ag 32 B1u 57 Ag 31 Au 56 B2u 32 B3g + 5.915 5.918 5.933 5.951 5.964 5.986 5.994 5.996 + 33 B1u 56 B3u 32 B2g 58 Ag 57 B3u 57 B2u 58 B3u 59 Ag + 5.999 6.000 6.018 6.026 6.034 6.061 6.064 6.065 + 56 B1g 58 B2u 32 Au 33 B3g 34 B1u 59 B3u 33 B2g 57 B1g + 6.073 6.098 6.101 6.110 6.113 6.122 6.125 6.138 + 35 B1u 58 B1g 33 Au 60 Ag 34 B3g 34 B2g 60 B3u 59 B2u + 6.142 6.152 6.160 6.178 6.185 6.209 6.220 6.231 + 61 Ag 35 B2g 59 B1g 60 B2u 35 B3g 62 Ag 34 Au 60 B1g + 6.268 6.310 6.324 6.331 6.365 6.382 6.396 6.400 + 61 B2u 61 B3u 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g + 6.400 6.421 6.431 6.434 6.444 6.457 6.458 6.466 + 62 B3u 37 B1u 38 B1u 61 B1g 64 Ag 63 B2u 37 B2g 63 B3u + 6.471 6.480 6.481 6.488 6.497 6.498 6.500 6.524 + 37 B3g 62 B1g 36 Au 38 B2g 64 B3u 65 Ag 39 B1u 66 Ag + 6.531 6.532 6.537 6.541 6.541 6.554 6.559 6.569 + 38 B3g 39 B2g 37 Au 63 B1g 38 Au 40 B1u 64 B2u 65 B3u + 6.574 6.576 6.576 6.579 6.580 6.581 6.594 6.597 + 67 Ag 41 B1u 65 B2u 40 B2g 66 B3u 39 B3g 66 B2u 40 B3g + 6.597 6.597 6.598 6.623 6.639 6.646 6.649 6.655 + 64 B1g 41 B2g 39 Au 65 B1g 68 Ag 40 Au 66 B1g 67 B3u + 6.660 6.664 6.676 6.685 6.693 6.696 6.697 6.708 + 42 B1u 67 B2u 68 B3u 42 B2g 69 Ag 69 B3u 41 B3g 68 B2u + 6.721 6.736 6.740 6.750 6.751 6.755 6.772 6.793 + 42 B3g 41 Au 67 B1g 69 B2u 42 Au 43 B1u 70 Ag 70 B2u + 6.794 6.798 6.806 6.848 6.851 6.883 6.895 6.918 + 68 B1g 43 B2g 43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u + 6.952 7.002 7.004 7.122 7.177 7.177 7.203 7.269 + 71 B2u 70 B1g 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u + 7.277 7.310 7.465 7.704 7.750 7.752 7.786 8.083 + 72 B1g 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u + 8.142 8.151 8.154 8.202 8.221 8.228 8.306 8.421 + 44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u + 8.433 8.434 8.434 8.445 8.452 8.459 8.502 8.553 + 45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag + 8.596 8.604 8.616 8.628 8.637 8.646 8.676 8.677 + 77 B3u 46 B1u 77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u + 8.705 8.709 8.761 9.264 9.270 9.278 9.396 21.129 + 77 B1g 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag + 21.259 21.409 21.524 + 80 B2u 80 B3u 80 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.042347 0.467747 + 2 C -0.042347 0.467747 + 3 C -0.042347 0.467747 + 4 C -0.042347 0.467747 + 5 H 0.042347 0.032253 + 6 H 0.042347 0.032253 + 7 H 0.042347 0.032253 + 8 H 0.042347 0.032253 + -------------------------------------------------------- + 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 -34.7384 XY -0.0000 YY -33.3681 + XZ -0.0000 YZ -0.0000 ZZ -32.8975 + 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 -718.9160 XXXY -0.0000 XXYY -187.6173 + XYYY -0.0000 YYYY -565.9626 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -131.9883 XYZZ 0.0000 YYZZ -105.9855 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -48.5524 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2321:29:562021SatJan2321:29:562021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.349732\\@ + + Total job time: 8142.55s(wall), 8124.59s(cpu) + Sat Jan 23 21:29:56 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-CIS/AVTZ/CBD_sf_cis_avtz.inp b/SF-CIS/AVTZ/CBD_sf_cis_avtz.inp new file mode 100644 index 0000000..1d9545a --- /dev/null +++ b/SF-CIS/AVTZ/CBD_sf_cis_avtz.inp @@ -0,0 +1,31 @@ +$comment +SF-CIS +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = HF +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-CIS/AVTZ/CBD_sf_cis_avtz.log b/SF-CIS/AVTZ/CBD_sf_cis_avtz.log new file mode 100644 index 0000000..dce2e1a --- /dev/null +++ b/SF-CIS/AVTZ/CBD_sf_cis_avtz.log @@ -0,0 +1,603 @@ + +Running Job 1 of 1 AVTZ/CBD_sf_cis_6_31G_d.inp +qchem AVTZ/CBD_sf_cis_6_31G_d.inp_22095.0 /mnt/beegfs/tmpdir/qchem22095/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_cis_6_31G_d.inp_22095.0 /mnt/beegfs/tmpdir/qchem22095/ + 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 Sat Jan 23 18:59:07 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem22095// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-CIS +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = HF +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVTZ + There are 92 shells and 276 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-12 yielded 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.19E-06 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.1267750153 1.28e-02 + 2 -153.6210268892 8.97e-04 + 3 -153.6647929204 2.42e-04 + 4 -153.6686566249 7.39e-05 + 5 -153.6689149205 2.10e-05 + 6 -153.6689564117 9.43e-06 + 7 -153.6689683010 3.47e-06 + 8 -153.6689701110 7.04e-07 + 9 -153.6689701622 1.57e-07 + 10 -153.6689702021 3.83e-08 + 11 -153.6689702106 1.00e-08 + 12 -153.6689702099 3.62e-09 + 13 -153.6689701811 3.49e-09 + 14 -153.6689702394 3.36e-09 + 15 -153.6689701710 3.31e-09 + 16 -153.6689701526 3.07e-09 + 17 -153.6689701494 3.19e-09 + 18 -153.6689701271 3.50e-09 + 19 -153.6689701865 4.07e-09 + 20 -153.6689702323 1.41e-09 + 21 -153.6689702033 2.04e-09 + 22 -153.6689702594 2.90e-09 + 23 -153.6689702253 1.90e-09 + 24 -153.6689701828 1.20e-09 + 25 -153.6689702167 9.45e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 169.00s wall 170.00s + = 2.019209591 + SCF energy in the final basis set = -153.6689702167 + Total energy in the final basis set = -153.6689702167 + + Spin-flip UCIS calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 20 0.010529 0.001342 + 2 0 20 0.006629 0.000889 + 3 0 20 0.005850 0.001684 + 4 0 20 0.002077 0.000379 + 5 0 20 0.001882 0.000747 + 6 3 17 0.000588 0.000228 + 7 7 13 0.000493 0.000311 + 8 14 6 0.000183 0.000126 + 9 16 4 0.000054 0.000036 + 10 18 2 0.000016 0.000008 + 11 19 1 0.000009 0.000002 + 12 20 0 0.000007 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-CIS Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.2700 + Total energy for state 1: -153.71564099 au + : 0.0852 + S( 1) --> V( 4) amplitude = -0.1776 alpha + S( 1) --> V( 16) amplitude = -0.2031 alpha + S( 2) --> V( 2) amplitude = 0.8670 alpha + S( 2) --> V( 11) amplitude = -0.3403 alpha + + Excited state 2: excitation energy (eV) = 0.2021 + Total energy for state 2: -153.66154366 au + : 2.0537 + S( 1) --> V( 2) amplitude = -0.6307 alpha + S( 1) --> V( 11) amplitude = 0.2655 alpha + S( 2) --> V( 4) amplitude = 0.5021 alpha + S( 2) --> V( 16) amplitude = 0.4838 alpha + + Excited state 3: excitation energy (eV) = 2.4312 + Total energy for state 3: -153.57962704 au + : 0.0575 + S( 1) --> V( 2) amplitude = -0.6588 alpha + S( 1) --> V( 11) amplitude = 0.2430 alpha + S( 2) --> V( 4) amplitude = -0.5624 alpha + S( 2) --> V( 16) amplitude = -0.4104 alpha + + Excited state 4: excitation energy (eV) = 3.8454 + Total energy for state 4: -153.52765522 au + : 1.0238 + S( 2) --> S( 1) amplitude = 0.9028 alpha + S( 2) --> V( 15) amplitude = -0.3938 alpha + + Excited state 5: excitation energy (eV) = 4.0721 + Total energy for state 5: -153.51932295 au + : 0.0985 + S( 1) --> V( 4) amplitude = -0.6793 alpha + S( 1) --> V( 16) amplitude = -0.6058 alpha + S( 2) --> V( 2) amplitude = -0.3386 alpha + + Excited state 6: excitation energy (eV) = 4.2411 + Total energy for state 6: -153.51311145 au + : 1.0264 + S( 2) --> S( 2) amplitude = 0.8138 alpha + S( 2) --> V( 7) amplitude = -0.4219 alpha + S( 2) --> V( 13) amplitude = -0.1751 alpha + S( 2) --> V( 20) amplitude = 0.2460 alpha + + Excited state 7: excitation energy (eV) = 4.3270 + Total energy for state 7: -153.50995753 au + : 1.0254 + S( 2) --> V( 1) amplitude = 0.8753 alpha + S( 2) --> V( 8) amplitude = -0.4011 alpha + S( 2) --> V( 14) amplitude = -0.1738 alpha + + Excited state 8: excitation energy (eV) = 4.7557 + Total energy for state 8: -153.49420091 au + : 1.0224 + S( 2) --> V( 5) amplitude = 0.9783 alpha + + Excited state 9: excitation energy (eV) = 4.8285 + Total energy for state 9: -153.49152687 au + : 1.0265 + D( 11) --> V( 2) amplitude = 0.5633 + D( 11) --> V( 11) amplitude = -0.2455 + S( 2) --> V( 12) amplitude = 0.3465 alpha + S( 2) --> V( 25) amplitude = -0.5839 alpha + S( 2) --> V( 40) amplitude = -0.2440 alpha + S( 2) --> V( 48) amplitude = 0.1974 alpha + + Excited state 10: excitation energy (eV) = 5.0028 + Total energy for state 10: -153.48511996 au + : 1.0496 + D( 13) --> V( 2) amplitude = 0.8201 + D( 13) --> V( 11) amplitude = -0.3181 + S( 2) --> S( 2) amplitude = -0.2906 alpha + S( 2) --> V( 20) amplitude = 0.2205 alpha + + Excited state 11: excitation energy (eV) = 5.0707 + Total energy for state 11: -153.48262504 au + : 1.0250 + S( 2) --> V( 3) amplitude = 0.8838 alpha + S( 2) --> V( 10) amplitude = -0.4070 alpha + + Excited state 12: excitation energy (eV) = 5.1407 + Total energy for state 12: -153.48005187 au + : 1.0242 + S( 2) --> S( 1) amplitude = 0.2088 alpha + S( 2) --> V( 9) amplitude = 0.8808 alpha + S( 2) --> V( 15) amplitude = 0.2252 alpha + S( 2) --> V( 21) amplitude = 0.2564 alpha + S( 2) --> V( 32) amplitude = 0.2069 alpha + + Excited state 13: excitation energy (eV) = 5.4941 + Total energy for state 13: -153.46706517 au + : 1.0237 + S( 2) --> V( 6) amplitude = 0.9754 alpha + S( 2) --> V( 26) amplitude = -0.1833 alpha + + Excited state 14: excitation energy (eV) = 5.7016 + Total energy for state 14: -153.45943925 au + : 1.0295 + D( 13) --> V( 2) amplitude = 0.3377 + S( 2) --> S( 2) amplitude = 0.4283 alpha + S( 2) --> V( 7) amplitude = 0.6021 alpha + S( 2) --> V( 20) amplitude = -0.4913 alpha + S( 2) --> V( 36) amplitude = -0.1711 alpha + + Excited state 15: excitation energy (eV) = 6.0597 + Total energy for state 15: -153.44628188 au + : 0.9991 + S( 2) --> V( 2) amplitude = 0.3440 alpha + S( 2) --> V( 11) amplitude = 0.9116 alpha + + Excited state 16: excitation energy (eV) = 6.1465 + Total energy for state 16: -153.44309078 au + : 1.0245 + S( 2) --> V( 1) amplitude = 0.4408 alpha + S( 2) --> V( 8) amplitude = 0.8371 alpha + S( 2) --> V( 19) amplitude = 0.1727 alpha + S( 2) --> V( 23) amplitude = -0.2413 alpha + + Excited state 17: excitation energy (eV) = 6.1593 + Total energy for state 17: -153.44262037 au + : 1.0139 + S( 2) --> V( 4) amplitude = -0.6520 alpha + S( 2) --> V( 16) amplitude = 0.7224 alpha + + Excited state 18: excitation energy (eV) = 6.4777 + Total energy for state 18: -153.43091924 au + : 1.0382 + D( 12) --> V( 2) amplitude = -0.2161 + S( 1) --> S( 1) amplitude = 0.6958 alpha + S( 1) --> V( 15) amplitude = -0.3346 alpha + S( 2) --> V( 3) amplitude = 0.3408 alpha + S( 2) --> V( 10) amplitude = 0.3805 alpha + S( 2) --> V( 22) amplitude = -0.1768 alpha + + Excited state 19: excitation energy (eV) = 6.5512 + Total energy for state 19: -153.42821838 au + : 1.0257 + S( 2) --> S( 1) amplitude = 0.3706 alpha + S( 2) --> V( 9) amplitude = -0.2737 alpha + S( 2) --> V( 15) amplitude = 0.8462 alpha + S( 2) --> V( 35) amplitude = 0.1765 alpha + + Excited state 20: excitation energy (eV) = 6.6843 + Total energy for state 20: -153.42332513 au + : 1.0685 + D( 12) --> V( 2) amplitude = 0.7950 + D( 12) --> V( 11) amplitude = -0.3279 + S( 1) --> S( 1) amplitude = 0.3596 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 721.75s + System time 0.00s + Wall time 732.80s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u + 0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141 + 2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag + 0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u + 0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341 + 8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u + 0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421 + 4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u + 0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500 + 11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u + 0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579 + 5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g + 0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731 + 5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g + 0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885 + 15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u + 0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950 + 8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u + 0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052 + 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u + 1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173 + 17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u + 1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257 + 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u + 1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424 + 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag + 1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616 + 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g + 1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803 + 11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u + 1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951 + 12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u + 1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085 + 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u + 2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362 + 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u + 2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819 + 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g + 2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189 + 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u + 3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430 + 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g + 3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571 + 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u + 3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788 + 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u + 3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992 + 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u + 4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185 + 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag + 4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368 + 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au + 4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636 + 36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u + 4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052 + 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g + 5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485 + 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g + 5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045 + 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag + 6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979 + 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g + 7.705 14.797 17.069 17.531 17.566 + 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + + Beta MOs, Unrestricted + -- Occupied -- +-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.692 -0.556 -0.535 -0.452 -0.382 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102 + 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag + 0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141 + 5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u + 0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276 + 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g + 0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343 + 8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u + 0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414 + 3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g + 0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499 + 10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g + 0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576 + 12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g + 0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725 + 6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag + 0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844 + 14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u + 0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944 + 6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g + 0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055 + 18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u + 1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146 + 18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au + 1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260 + 22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u + 1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419 + 10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag + 1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558 + 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u + 1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755 + 12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u + 1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924 + 11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g + 1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068 + 14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag + 2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286 + 12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u + 2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757 + 13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u + 2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160 + 15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u + 3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337 + 17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u + 3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564 + 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g + 3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783 + 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag + 3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927 + 18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag + 3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134 + 17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g + 4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351 + 37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au + 4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630 + 38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g + 4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022 + 40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag + 5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258 + 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g + 5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770 + 43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g + 5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768 + 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u + 6.958 6.983 7.707 14.806 17.076 17.539 17.575 + 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.560243 0.559627 + 2 C -0.560243 0.559627 + 3 C -0.560243 0.559627 + 4 C -0.560243 0.559627 + 5 H 0.560243 -0.059627 + 6 H 0.560243 -0.059627 + 7 H 0.560243 -0.059627 + 8 H 0.560243 -0.059627 + -------------------------------------------------------- + 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 -20.6961 XY -0.0000 YY -22.7421 + XZ 0.0000 YZ 0.0000 ZZ -27.9466 + 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 -133.4626 XXXY -0.0000 XXYY -32.2192 + XYYY -0.0000 YYYY -116.4148 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -33.0532 XYZZ -0.0000 YYZZ -30.5991 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.0856 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2319:14:102021SatJan2319:14:102021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.66897\\@ + + Total job time: 902.76s(wall), 891.26s(cpu) + Sat Jan 23 19:14:10 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-CIS/q_chem b/SF-CIS/q_chem new file mode 100755 index 0000000..bb9a6fd --- /dev/null +++ b/SF-CIS/q_chem @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name=cbutadiene +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem + +#g09 cbutadiene_opt.com + +qchem 6-31+G_d/CBD_sf_cis_6_31G_d.inp 6-31+G_d/CBD_sf_cis_6_31G_d.log + + diff --git a/SF-TDDFT/b3lyp/6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp b/SF-TDDFT/b3lyp/6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp new file mode 100644 index 0000000..962be6e --- /dev/null +++ b/SF-TDDFT/b3lyp/6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp @@ -0,0 +1,32 @@ +$comment +SF-B3LYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = 6-31+G* +SCF_CONVERGENCE = 9 +THRESH = 12 +PURECART = 1111 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/b3lyp/6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.log b/SF-TDDFT/b3lyp/6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.log new file mode 100644 index 0000000..ba15f5f --- /dev/null +++ b/SF-TDDFT/b3lyp/6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.log @@ -0,0 +1,455 @@ + +Running Job 1 of 1 6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp +qchem 6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp_44822.0 /mnt/beegfs/tmpdir/qchem44822/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp_44822.0 /mnt/beegfs/tmpdir/qchem44822/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jan 25 15:48:21 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem44822// + 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-B3LYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = 6-31+G* +SCF_CONVERGENCE = 9 +THRESH = 12 +PURECART = 1111 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 6-31+G(d) + There are 28 shells and 80 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-12 yielded 406 shell pairs + There are 3352 function pairs ( 3702 Cartesian) + Smallest overlap matrix eigenvalue = 2.41E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + 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 -155.4751785819 3.98e-02 + 2 -154.5845040496 3.78e-03 + 3 -154.5711853960 4.31e-03 + 4 -154.6396827652 2.00e-04 + 5 -154.6398102092 4.66e-05 + 6 -154.6398196021 8.14e-06 + 7 -154.6398201499 2.06e-06 + 8 -154.6398201754 3.53e-07 + 9 -154.6398201762 5.35e-08 + 10 -154.6398201761 4.46e-09 + 11 -154.6398201757 5.98e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 3.88s wall 4.00s + = 2.004719343 + SCF energy in the final basis set = -154.6398201757 + Total energy in the final basis set = -154.6398201757 + + 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 0.007223 0.000585 + 2 0 20 0.000800 0.000252 + 3 3 17 0.000778 0.000629 + 4 14 6 0.000926 0.000850 + 5 15 5 0.000372 0.000273 + 6 18 2 0.000068 0.000056 + 7 19 1 0.000012 0.000006 + 8 20 0 0.000007 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.7163 + Total energy for state 1: -154.66614385 au + : 0.0103 + S( 2) --> S( 1) amplitude = 0.9960 alpha + + Excited state 2: excitation energy (eV) = 0.9898 + Total energy for state 2: -154.60344740 au + : 1.9901 + S( 1) --> S( 1) amplitude = 0.6417 alpha + S( 2) --> S( 2) amplitude = 0.7628 alpha + + Excited state 3: excitation energy (eV) = 1.4945 + Total energy for state 3: -154.58489864 au + : 0.0272 + S( 1) --> S( 1) amplitude = 0.7650 alpha + S( 2) --> S( 2) amplitude = -0.6424 alpha + + Excited state 4: excitation energy (eV) = 3.2768 + Total energy for state 4: -154.51939977 au + : 0.0166 + S( 1) --> S( 2) amplitude = 0.9929 alpha + + Excited state 5: excitation energy (eV) = 3.7714 + Total energy for state 5: -154.50122469 au + : 1.0051 + S( 2) --> V( 1) amplitude = 0.9982 alpha + + Excited state 6: excitation energy (eV) = 3.8158 + Total energy for state 6: -154.49959293 au + : 1.0051 + S( 2) --> V( 2) amplitude = 0.9911 alpha + + Excited state 7: excitation energy (eV) = 4.0164 + Total energy for state 7: -154.49222067 au + : 1.0052 + S( 2) --> V( 3) amplitude = 0.9980 alpha + + Excited state 8: excitation energy (eV) = 4.1657 + Total energy for state 8: -154.48673313 au + : 1.0089 + D( 13) --> S( 1) amplitude = 0.9954 + + Excited state 9: excitation energy (eV) = 4.5895 + Total energy for state 9: -154.47116052 au + : 1.0052 + S( 2) --> V( 4) amplitude = 0.9960 alpha + + Excited state 10: excitation energy (eV) = 4.9337 + Total energy for state 10: -154.45850993 au + : 1.0039 + S( 2) --> V( 5) amplitude = 0.9992 alpha + + Excited state 11: excitation energy (eV) = 4.9698 + Total energy for state 11: -154.45718348 au + : 1.0049 + D( 12) --> S( 1) amplitude = -0.4081 + S( 2) --> V( 7) amplitude = 0.8870 alpha + S( 2) --> V( 17) amplitude = 0.2103 alpha + + Excited state 12: excitation energy (eV) = 5.2443 + Total energy for state 12: -154.44709726 au + : 1.0051 + S( 2) --> V( 6) amplitude = 0.7413 alpha + S( 2) --> V( 8) amplitude = 0.6697 alpha + + Excited state 13: excitation energy (eV) = 5.3330 + Total energy for state 13: -154.44383644 au + : 1.0050 + S( 2) --> V( 6) amplitude = -0.6705 alpha + S( 2) --> V( 8) amplitude = 0.7411 alpha + + Excited state 14: excitation energy (eV) = 5.5882 + Total energy for state 14: -154.43445847 au + : 1.0053 + S( 2) --> V( 9) amplitude = 0.9756 alpha + + Excited state 15: excitation energy (eV) = 5.8638 + Total energy for state 15: -154.42432991 au + : 1.0059 + S( 1) --> V( 1) amplitude = 0.9965 alpha + + Excited state 16: excitation energy (eV) = 5.8868 + Total energy for state 16: -154.42348556 au + : 1.0051 + D( 12) --> S( 1) amplitude = -0.8997 + S( 2) --> V( 7) amplitude = -0.4265 alpha + + Excited state 17: excitation energy (eV) = 5.8908 + Total energy for state 17: -154.42333654 au + : 1.0060 + S( 1) --> V( 2) amplitude = 0.9882 alpha + + Excited state 18: excitation energy (eV) = 5.9618 + Total energy for state 18: -154.42072946 au + : 1.0106 + D( 11) --> S( 1) amplitude = 0.9964 + + Excited state 19: excitation energy (eV) = 6.0085 + Total energy for state 19: -154.41901267 au + : 1.0021 + S( 2) --> V( 10) amplitude = 0.9982 alpha + + Excited state 20: excitation energy (eV) = 6.0164 + Total energy for state 20: -154.41872204 au + : 1.0109 + D( 10) --> S( 1) amplitude = -0.3461 + D( 13) --> S( 2) amplitude = 0.9321 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 3.49s + System time 0.00s + Wall time 7.18s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.208 -10.208 -10.207 -10.207 -0.890 -0.694 -0.623 -0.530 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.528 -0.409 -0.402 -0.395 -0.330 -0.230 -0.152 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.020 0.020 0.027 0.037 0.046 0.062 0.076 0.082 + 5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 7 Ag + 0.091 0.096 0.104 0.114 0.152 0.165 0.168 0.173 + 5 B3u 2 B2g 2 B3g 5 B2u 2 Au 6 B3u 4 B1g 7 B3u + 0.176 0.200 0.210 0.253 0.254 0.271 0.328 0.338 + 6 B2u 5 B1g 8 Ag 7 B2u 6 B1g 8 B3u 7 B1g 8 B2u + 0.578 0.581 0.662 0.665 0.676 0.691 0.695 0.734 + 9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au + 0.754 0.827 0.833 0.854 0.903 0.923 1.011 1.021 + 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag + 1.069 1.178 1.206 1.273 1.274 1.345 1.488 1.554 + 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g + 1.603 1.630 1.719 1.881 2.002 2.005 2.064 2.237 + 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g 15 Ag 4 Au + 2.289 2.370 2.422 2.467 2.550 2.642 2.722 2.930 + 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g + 3.020 + 15 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.201 -10.201 -10.200 -10.200 -0.867 -0.669 -0.601 -0.522 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.514 -0.401 -0.390 -0.325 -0.322 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.112 -0.045 0.020 0.022 0.028 0.047 0.066 0.075 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.086 0.087 0.094 0.103 0.113 0.117 0.167 0.175 + 1 Au 7 Ag 5 B3u 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u + 0.180 0.181 0.182 0.206 0.211 0.264 0.266 0.274 + 7 B3u 6 B2u 2 Au 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u + 0.337 0.344 0.584 0.602 0.668 0.695 0.698 0.711 + 7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g + 0.734 0.764 0.771 0.838 0.840 0.864 0.911 0.930 + 3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u + 1.022 1.028 1.083 1.190 1.214 1.283 1.310 1.385 + 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u + 1.527 1.591 1.612 1.649 1.734 1.914 2.021 2.043 + 4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g + 2.098 2.278 2.328 2.388 2.461 2.475 2.572 2.680 + 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g + 2.742 2.938 3.029 + 15 B2u 14 B1g 15 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.186975 0.528816 + 2 C -0.186975 0.528816 + 3 C -0.186975 0.528816 + 4 C -0.186975 0.528816 + 5 H 0.186975 -0.028816 + 6 H 0.186975 -0.028816 + 7 H 0.186975 -0.028816 + 8 H 0.186975 -0.028816 + -------------------------------------------------------- + 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 -21.0595 XY -0.0000 YY -22.9502 + XZ -0.0000 YZ 0.0000 ZZ -27.6447 + 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 -137.6427 XXXY -0.0000 XXYY -34.9017 + XYYY -0.0000 YYYY -120.6391 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -33.8462 XYZZ -0.0000 YYZZ -31.5447 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.6428 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonJan2515:48:332021MonJan2515:48:332021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@ + + Total job time: 11.74s(wall), 7.47s(cpu) + Mon Jan 25 15:48:33 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/b3lyp/AVDZ/CBD_sf_td_b3lyp_avdz.inp b/SF-TDDFT/b3lyp/AVDZ/CBD_sf_td_b3lyp_avdz.inp new file mode 100644 index 0000000..d4ad891 --- /dev/null +++ b/SF-TDDFT/b3lyp/AVDZ/CBD_sf_td_b3lyp_avdz.inp @@ -0,0 +1,31 @@ +$comment +SF-B3LYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/b3lyp/AVDZ/CBD_sf_td_b3lyp_avdz.log b/SF-TDDFT/b3lyp/AVDZ/CBD_sf_td_b3lyp_avdz.log new file mode 100644 index 0000000..2df9a3e --- /dev/null +++ b/SF-TDDFT/b3lyp/AVDZ/CBD_sf_td_b3lyp_avdz.log @@ -0,0 +1,472 @@ + +Running Job 1 of 1 AVDZ/CBD_sf_td_b3lyp_avdz.inp +qchem AVDZ/CBD_sf_td_b3lyp_avdz.inp_36011.0 /mnt/beegfs/tmpdir/qchem36011/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_b3lyp_avdz.inp_36011.0 /mnt/beegfs/tmpdir/qchem36011/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jan 25 08:26:08 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem36011// + 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-B3LYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVDZ + There are 56 shells and 128 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) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-12 yielded 1596 shell pairs + There are 8396 function pairs ( 9496 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + 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 -155.4958418308 2.57e-02 + 2 -154.5773246359 2.78e-03 + 3 -154.5482253257 3.34e-03 + 4 -154.6526762345 1.50e-04 + 5 -154.6528620142 3.45e-05 + 6 -154.6528747264 6.00e-06 + 7 -154.6528754164 1.86e-06 + 8 -154.6528754737 3.67e-07 + 9 -154.6528754766 5.35e-08 + 10 -154.6528754776 5.83e-09 + 11 -154.6528754779 5.77e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 10.11s wall 10.00s + = 2.004831537 + SCF energy in the final basis set = -154.6528754779 + Total energy in the final basis set = -154.6528754779 + + 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 0.005381 0.000442 + 2 0 20 0.000597 0.000184 + 3 6 14 0.000595 0.000487 + 4 16 4 0.000057 0.000029 + 5 17 3 0.000021 0.000009 + 6 20 0 0.000009 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.7383 + Total energy for state 1: -154.68000617 au + : 0.0102 + S( 2) --> S( 1) amplitude = 0.9962 alpha + + Excited state 2: excitation energy (eV) = 0.9673 + Total energy for state 2: -154.61732627 au + : 1.9896 + S( 1) --> S( 1) amplitude = 0.6397 alpha + S( 2) --> S( 2) amplitude = 0.7647 alpha + + Excited state 3: excitation energy (eV) = 1.4655 + Total energy for state 3: -154.59901762 au + : 0.0281 + S( 1) --> S( 1) amplitude = 0.7667 alpha + S( 2) --> S( 2) amplitude = -0.6403 alpha + + Excited state 4: excitation energy (eV) = 3.2542 + Total energy for state 4: -154.53328657 au + : 0.0162 + S( 1) --> S( 2) amplitude = 0.9931 alpha + + Excited state 5: excitation energy (eV) = 3.3498 + Total energy for state 5: -154.52977238 au + : 1.0051 + S( 2) --> V( 1) amplitude = 0.9967 alpha + + Excited state 6: excitation energy (eV) = 3.6320 + Total energy for state 6: -154.51940245 au + : 1.0051 + S( 2) --> V( 2) amplitude = 0.9867 alpha + + Excited state 7: excitation energy (eV) = 3.7521 + Total energy for state 7: -154.51498843 au + : 1.0052 + S( 2) --> V( 3) amplitude = 0.9940 alpha + + Excited state 8: excitation energy (eV) = 4.0568 + Total energy for state 8: -154.50379210 au + : 1.0091 + D( 13) --> S( 1) amplitude = 0.9964 + + Excited state 9: excitation energy (eV) = 4.3280 + Total energy for state 9: -154.49382328 au + : 1.0051 + S( 2) --> V( 4) amplitude = 0.9917 alpha + + Excited state 10: excitation energy (eV) = 4.7760 + Total energy for state 10: -154.47736073 au + : 1.0043 + S( 2) --> V( 5) amplitude = 0.9993 alpha + + Excited state 11: excitation energy (eV) = 4.8917 + Total energy for state 11: -154.47310980 au + : 1.0050 + D( 12) --> S( 1) amplitude = 0.3904 + S( 2) --> V( 9) amplitude = 0.8911 alpha + S( 2) --> V( 18) amplitude = 0.2252 alpha + + Excited state 12: excitation energy (eV) = 5.0213 + Total energy for state 12: -154.46834716 au + : 1.0050 + S( 2) --> V( 6) amplitude = -0.6944 alpha + S( 2) --> V( 7) amplitude = 0.7133 alpha + + Excited state 13: excitation energy (eV) = 5.1521 + Total energy for state 13: -154.46354091 au + : 1.0053 + S( 2) --> V( 8) amplitude = 0.9658 alpha + S( 2) --> V( 19) amplitude = -0.1989 alpha + + Excited state 14: excitation energy (eV) = 5.2108 + Total energy for state 14: -154.46138160 au + : 1.0052 + S( 2) --> V( 6) amplitude = 0.7168 alpha + S( 2) --> V( 7) amplitude = 0.6960 alpha + + Excited state 15: excitation energy (eV) = 5.4463 + Total energy for state 15: -154.45272676 au + : 1.0056 + S( 1) --> V( 1) amplitude = 0.9943 alpha + + Excited state 16: excitation energy (eV) = 5.7137 + Total energy for state 16: -154.44290068 au + : 1.0059 + S( 1) --> V( 2) amplitude = 0.9840 alpha + S( 1) --> V( 8) amplitude = 0.1534 alpha + + Excited state 17: excitation energy (eV) = 5.7795 + Total energy for state 17: -154.44048457 au + : 1.0052 + S( 2) --> V( 10) amplitude = 0.9914 alpha + + Excited state 18: excitation energy (eV) = 5.8359 + Total energy for state 18: -154.43841079 au + : 1.0051 + D( 12) --> S( 1) amplitude = 0.9066 + S( 2) --> V( 9) amplitude = -0.4110 alpha + + Excited state 19: excitation energy (eV) = 5.8480 + Total energy for state 19: -154.43796594 au + : 1.0026 + S( 2) --> V( 11) amplitude = 0.9982 alpha + + Excited state 20: excitation energy (eV) = 5.8637 + Total energy for state 20: -154.43738704 au + : 1.0053 + S( 1) --> V( 3) amplitude = 0.9916 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 16.41s + System time 0.00s + Wall time 17.80s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.211 -10.211 -10.210 -10.210 -0.891 -0.696 -0.623 -0.529 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.527 -0.408 -0.403 -0.397 -0.330 -0.232 -0.154 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + -0.002 0.007 0.010 0.030 0.033 0.053 0.067 0.069 + 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u + 0.071 0.086 0.087 0.093 0.101 0.111 0.114 0.114 + 7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 8 Ag 6 B2u + 0.137 0.152 0.155 0.179 0.196 0.202 0.235 0.241 + 2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u + 0.273 0.273 0.291 0.292 0.311 0.313 0.342 0.347 + 3 B1u 7 B1g 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 4 B1u + 0.347 0.351 0.383 0.399 0.422 0.450 0.455 0.465 + 3 B3g 11 Ag 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u + 0.480 0.480 0.480 0.498 0.510 0.526 0.550 0.553 + 4 B3g 4 B2g 11 B2u 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u + 0.599 0.601 0.607 0.611 0.614 0.677 0.696 0.708 + 14 Ag 11 B1g 6 B1u 13 B3u 13 B2u 5 B2g 4 Au 12 B1g + 0.712 0.728 0.789 0.798 0.837 0.850 0.862 0.900 + 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u + 0.908 0.962 0.968 1.073 1.110 1.134 1.168 1.198 + 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u + 1.249 1.277 1.287 1.341 1.363 1.374 1.409 1.442 + 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g + 1.465 1.481 1.519 1.557 1.562 1.575 1.593 1.634 + 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g + 1.662 1.703 1.764 1.855 1.861 1.896 1.921 1.949 + 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g + 1.959 1.982 2.068 2.089 2.187 2.327 2.400 2.419 + 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u + 2.424 2.430 2.438 2.584 2.689 3.153 3.248 3.314 + 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u + 4.088 + 23 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.204 -10.203 -10.203 -10.203 -0.869 -0.670 -0.601 -0.521 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.512 -0.400 -0.392 -0.328 -0.321 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.115 -0.048 -0.002 0.008 0.011 0.030 0.057 0.068 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.072 0.073 0.081 0.086 0.093 0.103 0.104 0.112 + 7 Ag 5 B3u 1 Au 5 B2u 2 B2g 4 B1g 2 B3g 6 B3u + 0.115 0.116 0.154 0.160 0.162 0.182 0.201 0.203 + 6 B2u 8 Ag 5 B1g 2 Au 7 B3u 8 B3u 7 B2u 9 Ag + 0.245 0.249 0.276 0.278 0.294 0.297 0.313 0.313 + 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u + 0.347 0.353 0.358 0.365 0.386 0.411 0.425 0.456 + 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g + 0.462 0.469 0.486 0.494 0.498 0.499 0.518 0.540 + 10 B2u 11 B3u 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g + 0.559 0.563 0.600 0.605 0.614 0.618 0.636 0.696 + 12 B2u 5 B1u 14 Ag 11 B1g 13 B3u 13 B2u 6 B1u 5 B2g + 0.706 0.714 0.729 0.745 0.791 0.806 0.863 0.866 + 4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u + 0.872 0.905 0.918 0.968 0.977 1.079 1.113 1.145 + 6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag + 1.190 1.224 1.268 1.282 1.290 1.351 1.377 1.378 + 6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag + 1.422 1.446 1.488 1.498 1.540 1.566 1.589 1.599 + 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u + 1.618 1.658 1.678 1.705 1.774 1.861 1.867 1.906 + 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag + 1.927 1.973 1.995 1.999 2.073 2.109 2.200 2.330 + 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g + 2.424 2.424 2.428 2.432 2.453 2.595 2.694 3.167 + 9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g + 3.265 3.327 4.102 + 23 B3u 23 B2u 23 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.473735 0.557018 + 2 C 0.473735 0.557018 + 3 C 0.473735 0.557018 + 4 C 0.473735 0.557018 + 5 H -0.473735 -0.057018 + 6 H -0.473735 -0.057018 + 7 H -0.473735 -0.057018 + 8 H -0.473735 -0.057018 + -------------------------------------------------------- + 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 -21.2349 XY -0.0000 YY -23.0634 + XZ 0.0000 YZ 0.0000 ZZ -27.3132 + 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 -138.6869 XXXY -0.0000 XXYY -34.3102 + XYYY 0.0000 YYYY -120.8648 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -33.1406 XYZZ -0.0000 YYZZ -30.5455 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.0998 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2508:26:372021MonJan2508:26:372021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@ + + Total job time: 28.27s(wall), 26.65s(cpu) + Mon Jan 25 08:26:37 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp new file mode 100644 index 0000000..31d27e6 --- /dev/null +++ b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp @@ -0,0 +1,53 @@ +$comment +SCF_GUESS +$end + +$molecule +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +UNRESTRICTED = TRUE +RPA = FALSE +$end + +@@@@@ + +$comment +SF-B3LYP +$end + +$molecule +read +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +SCF_GUESS = READ +$end diff --git a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_37862.0 b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_37862.0 new file mode 100644 index 0000000..9555cd0 --- /dev/null +++ b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_37862.0 @@ -0,0 +1,31 @@ +$comment +SF-B3LYP +$end + +$molecule +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 new file mode 100644 index 0000000..4bf163c --- /dev/null +++ b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 @@ -0,0 +1,27 @@ +$comment +SCF_GUESS +$end + +$molecule +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +UNRESTRICTED = TRUE +RPA = FALSE +$end + diff --git a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.1 b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.1 new file mode 100644 index 0000000..0cb1559 --- /dev/null +++ b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.1 @@ -0,0 +1,25 @@ + +$comment +SF-B3LYP +$end + +$molecule +read +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +SCF_GUESS = READ +$end diff --git a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log new file mode 100644 index 0000000..c70ad68 --- /dev/null +++ b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log @@ -0,0 +1,192 @@ + +Running Job 1 of 2 AVQZ/CBD_sf_td_b3lyp_avqz.inp +qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 /mnt/beegfs/tmpdir/qchem48689/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 /mnt/beegfs/tmpdir/qchem48689/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jan 25 17:25:16 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem48689// + 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 +SCF_GUESS +$end + +$molecule +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +UNRESTRICTED = TRUE +RPA = FALSE +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4786832100 1.2700471500 -0.0000000000 + 2 C -1.4786832100 1.2700471500 0.0000000000 + 3 C 1.4786832100 -1.2700471500 -0.0000000000 + 4 C -1.4786832100 -1.2700471500 0.0000000000 + 5 H 2.9144823700 2.7099451800 -0.0000000000 + 6 H -2.9144823700 2.7099451800 0.0000000000 + 7 H 2.9144823700 -2.7099451800 -0.0000000000 + 8 H -2.9144823700 -2.7099451800 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 52.30311973 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVQZ + There are 136 shells and 504 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) 2.957366 + C ( 3) 2.540094 3.898473 + C ( 4) 3.898473 2.540094 2.957366 + H ( 5) 2.033427 4.623117 4.231059 5.927921 + H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 + H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 + H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 + H ( 7) + H ( 8) 5.828965 + + A cutoff of 1.0D-12 yielded 7720 shell pairs + There are 105568 function pairs ( 171016 Cartesian) + Smallest overlap matrix eigenvalue = 3.74E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000080 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + 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 -152.9069661080 8.16e-04 + 2 -153.4726504697 6.57e-04 + 3 -153.2876330115 1.06e-03 + 4 -153.5706770808 1.09e-04 + 5 -153.5735259097 2.93e-05 + 6 -153.5739424303 1.42e-05 + 7 -153.5742426865 1.43e-05 diff --git a/SF-TDDFT/b3lyp/AVTZ/CBD_sf_td_b3lyp_avtz.inp b/SF-TDDFT/b3lyp/AVTZ/CBD_sf_td_b3lyp_avtz.inp new file mode 100644 index 0000000..000b08f --- /dev/null +++ b/SF-TDDFT/b3lyp/AVTZ/CBD_sf_td_b3lyp_avtz.inp @@ -0,0 +1,31 @@ +$comment +SF-B3LYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/b3lyp/AVTZ/CBD_sf_td_b3lyp_avtz.log b/SF-TDDFT/b3lyp/AVTZ/CBD_sf_td_b3lyp_avtz.log new file mode 100644 index 0000000..0bb5dde --- /dev/null +++ b/SF-TDDFT/b3lyp/AVTZ/CBD_sf_td_b3lyp_avtz.log @@ -0,0 +1,553 @@ + +Running Job 1 of 1 AVTZ/CBD_sf_td_b3lyp_avtz.inp +qchem AVTZ/CBD_sf_td_b3lyp_avtz.inp_36501.0 /mnt/beegfs/tmpdir/qchem36501/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_b3lyp_avtz.inp_36501.0 /mnt/beegfs/tmpdir/qchem36501/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jan 25 08:43:06 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem36501// + 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-B3LYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVTZ + There are 92 shells and 276 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-12 yielded 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.19E-06 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + 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 -155.5075051010 1.20e-02 + 2 -154.6136985340 1.40e-03 + 3 -154.5802619862 1.67e-03 + 4 -154.6944829001 9.33e-05 + 5 -154.6947903662 2.11e-05 + 6 -154.6948078457 3.18e-06 + 7 -154.6948085698 9.97e-07 + 8 -154.6948087204 2.55e-07 + 9 -154.6948087243 4.90e-08 + 10 -154.6948086283 7.47e-09 + 11 -154.6948087061 6.71e-09 + 12 -154.6948086281 4.16e-09 + 13 -154.6948086060 3.90e-09 + 14 -154.6948087024 6.38e-09 + 15 -154.6948087636 6.45e-09 + 16 -154.6948087044 4.98e-09 + 17 -154.6948086919 8.28e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 132.33s wall 132.00s + = 2.005275401 + SCF energy in the final basis set = -154.6948086919 + Total energy in the final basis set = -154.6948086919 + + 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 0.003507 0.000296 + 2 0 20 0.000381 0.000114 + 3 9 11 0.000083 0.000048 + 4 16 4 0.000177 0.000159 + 5 18 2 0.000021 0.000011 + 6 18 2 0.000013 0.000003 + 7 20 0 0.000009 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.7201 + Total energy for state 1: -154.72127116 au + : 0.0108 + S( 2) --> S( 1) amplitude = 0.9962 alpha + + Excited state 2: excitation energy (eV) = 0.9826 + Total energy for state 2: -154.65869758 au + : 1.9890 + S( 1) --> S( 1) amplitude = 0.6372 alpha + S( 2) --> S( 2) amplitude = 0.7666 alpha + + Excited state 3: excitation energy (eV) = 1.4788 + Total energy for state 3: -154.64046502 au + : 0.0299 + S( 1) --> S( 1) amplitude = 0.7688 alpha + S( 2) --> S( 2) amplitude = -0.6377 alpha + + Excited state 4: excitation energy (eV) = 3.2679 + Total energy for state 4: -154.57471665 au + : 0.0168 + S( 1) --> S( 2) amplitude = 0.9930 alpha + + Excited state 5: excitation energy (eV) = 3.3364 + Total energy for state 5: -154.57219914 au + : 1.0055 + S( 2) --> V( 1) amplitude = 0.9953 alpha + + Excited state 6: excitation energy (eV) = 3.6209 + Total energy for state 6: -154.56174129 au + : 1.0055 + S( 2) --> V( 2) amplitude = 0.9839 alpha + S( 2) --> V( 8) amplitude = 0.1605 alpha + + Excited state 7: excitation energy (eV) = 3.7323 + Total energy for state 7: -154.55765079 au + : 1.0056 + S( 2) --> V( 3) amplitude = 0.9917 alpha + + Excited state 8: excitation energy (eV) = 4.0654 + Total energy for state 8: -154.54540723 au + : 1.0096 + D( 13) --> S( 1) amplitude = 0.9964 + + Excited state 9: excitation energy (eV) = 4.2893 + Total energy for state 9: -154.53717974 au + : 1.0055 + S( 2) --> V( 4) amplitude = 0.9889 alpha + + Excited state 10: excitation energy (eV) = 4.5438 + Total energy for state 10: -154.52782805 au + : 1.0049 + S( 2) --> V( 5) amplitude = 0.9991 alpha + + Excited state 11: excitation energy (eV) = 4.8523 + Total energy for state 11: -154.51648976 au + : 1.0055 + S( 2) --> V( 6) amplitude = 0.6255 alpha + S( 2) --> V( 7) amplitude = 0.7717 alpha + + Excited state 12: excitation energy (eV) = 4.8916 + Total energy for state 12: -154.51504588 au + : 1.0054 + D( 12) --> S( 1) amplitude = 0.3794 + S( 2) --> V( 10) amplitude = 0.8719 alpha + S( 2) --> V( 17) amplitude = -0.3028 alpha + + Excited state 13: excitation energy (eV) = 5.0097 + Total energy for state 13: -154.51070514 au + : 1.0056 + S( 2) --> V( 6) amplitude = 0.7769 alpha + S( 2) --> V( 7) amplitude = -0.6269 alpha + + Excited state 14: excitation energy (eV) = 5.0374 + Total energy for state 14: -154.50968607 au + : 1.0057 + S( 2) --> V( 2) amplitude = -0.1627 alpha + S( 2) --> V( 8) amplitude = 0.9513 alpha + S( 2) --> V( 19) amplitude = -0.2280 alpha + + Excited state 15: excitation energy (eV) = 5.4307 + Total energy for state 15: -154.49523286 au + : 1.0060 + S( 1) --> V( 1) amplitude = 0.9900 alpha + + Excited state 16: excitation energy (eV) = 5.4898 + Total energy for state 16: -154.49306141 au + : 1.0056 + S( 2) --> V( 9) amplitude = 0.9883 alpha + + Excited state 17: excitation energy (eV) = 5.5145 + Total energy for state 17: -154.49215610 au + : 1.0033 + S( 2) --> V( 11) amplitude = 0.9980 alpha + + Excited state 18: excitation energy (eV) = 5.6662 + Total energy for state 18: -154.48657819 au + : 1.0036 + S( 2) --> V( 12) amplitude = 0.9961 alpha + + Excited state 19: excitation energy (eV) = 5.7024 + Total energy for state 19: -154.48524789 au + : 1.0063 + S( 1) --> V( 2) amplitude = 0.9792 alpha + S( 1) --> V( 8) amplitude = 0.1719 alpha + + Excited state 20: excitation energy (eV) = 5.8240 + Total energy for state 20: -154.48078195 au + : 1.0054 + D( 12) --> S( 1) amplitude = 0.9001 + S( 2) --> V( 10) amplitude = -0.4194 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 381.55s + System time 0.00s + Wall time 384.87s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.200 -10.200 -10.199 -10.199 -0.889 -0.694 -0.622 -0.529 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.527 -0.408 -0.403 -0.397 -0.330 -0.232 -0.155 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + -0.004 0.006 0.008 0.026 0.032 0.042 0.057 0.061 + 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u + 0.061 0.072 0.073 0.076 0.083 0.088 0.095 0.099 + 7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u + 0.113 0.130 0.138 0.157 0.168 0.169 0.194 0.195 + 2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g + 0.203 0.221 0.235 0.241 0.249 0.251 0.253 0.256 + 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 4 B1u 3 B2g 11 Ag + 0.259 0.261 0.289 0.304 0.309 0.310 0.314 0.348 + 8 B1g 3 B3g 10 B3u 4 B3g 3 Au 12 Ag 4 B2g 13 Ag + 0.354 0.368 0.368 0.379 0.383 0.384 0.405 0.411 + 10 B2u 11 B3u 9 B1g 12 B3u 5 B1u 11 B2u 12 B2u 14 Ag + 0.412 0.419 0.426 0.428 0.441 0.472 0.473 0.482 + 10 B1g 4 Au 13 B2u 13 B3u 6 B1u 5 B2g 5 Au 11 B1g + 0.489 0.515 0.535 0.560 0.571 0.592 0.619 0.626 + 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 6 B2g + 0.628 0.629 0.634 0.635 0.663 0.700 0.710 0.729 + 15 B2u 15 B3u 6 B3g 14 B1g 17 Ag 16 B3u 6 Au 7 B1u + 0.742 0.748 0.754 0.796 0.799 0.801 0.801 0.814 + 15 B1g 8 B1u 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 16 B1g + 0.816 0.824 0.863 0.872 0.873 0.888 0.906 0.913 + 17 B2u 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u + 0.925 0.956 0.957 0.957 0.968 0.982 1.005 1.023 + 17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 18 B1g + 1.027 1.043 1.046 1.052 1.060 1.083 1.094 1.098 + 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g + 1.121 1.142 1.175 1.183 1.206 1.230 1.241 1.253 + 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag + 1.259 1.282 1.306 1.352 1.366 1.367 1.367 1.389 + 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g + 1.400 1.481 1.501 1.505 1.531 1.536 1.587 1.596 + 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u + 1.604 1.614 1.639 1.666 1.668 1.674 1.714 1.730 + 25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u + 1.743 1.758 1.773 1.785 1.808 1.849 1.872 1.874 + 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g + 1.888 1.932 1.944 2.009 2.019 2.038 2.103 2.127 + 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u + 2.133 2.168 2.192 2.204 2.347 2.431 2.468 2.594 + 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g + 2.667 2.692 2.732 2.737 2.803 2.827 2.845 2.873 + 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u + 2.885 2.893 2.915 2.984 2.995 3.000 3.019 3.113 + 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g + 3.130 3.172 3.183 3.192 3.207 3.216 3.245 3.246 + 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u + 3.273 3.284 3.321 3.371 3.412 3.424 3.451 3.460 + 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u + 3.461 3.520 3.530 3.546 3.564 3.605 3.638 3.642 + 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u + 3.685 3.714 3.722 3.724 3.750 3.762 3.824 3.827 + 36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u + 3.843 3.869 3.886 3.928 3.979 3.989 4.018 4.033 + 35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u + 4.117 4.155 4.231 4.237 4.259 4.272 4.287 4.291 + 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u + 4.327 4.447 4.513 4.543 4.581 4.691 4.705 4.717 + 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g + 4.724 4.731 4.804 4.821 4.838 4.903 5.012 5.107 + 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u + 5.134 5.184 5.307 5.324 5.354 5.369 5.453 5.650 + 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag + 5.709 5.719 5.817 6.005 6.033 6.356 6.557 6.573 + 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g + 7.259 14.054 16.241 16.655 16.689 + 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + + Beta MOs, Unrestricted + -- Occupied -- +-10.192 -10.192 -10.192 -10.191 -0.866 -0.668 -0.600 -0.521 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.512 -0.401 -0.392 -0.328 -0.322 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.115 -0.048 -0.004 0.006 0.009 0.026 0.046 0.058 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.062 0.064 0.073 0.077 0.077 0.084 0.086 0.090 + 7 Ag 5 B3u 5 B2u 1 Au 2 B2g 2 B3g 4 B1g 8 Ag + 0.095 0.099 0.136 0.137 0.138 0.159 0.171 0.171 + 6 B3u 6 B2u 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag + 0.199 0.202 0.205 0.221 0.237 0.244 0.251 0.258 + 8 B2u 6 B1g 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 3 B2g + 0.259 0.260 0.261 0.266 0.294 0.312 0.313 0.320 + 11 Ag 4 B1u 8 B1g 3 B3g 10 B3u 12 Ag 4 B3g 4 B2g + 0.324 0.348 0.356 0.367 0.376 0.386 0.393 0.395 + 3 Au 13 Ag 10 B2u 11 B3u 9 B1g 12 B3u 5 B1u 11 B2u + 0.408 0.411 0.418 0.424 0.430 0.430 0.452 0.475 + 12 B2u 14 Ag 10 B1g 4 Au 13 B2u 13 B3u 6 B1u 5 Au + 0.483 0.489 0.497 0.515 0.535 0.561 0.572 0.594 + 5 B2g 11 B1g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u + 0.620 0.630 0.631 0.636 0.641 0.651 0.670 0.701 + 16 Ag 15 B2u 15 B3u 6 B2g 14 B1g 6 B3g 17 Ag 16 B3u + 0.725 0.746 0.749 0.758 0.763 0.801 0.804 0.805 + 6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g + 0.806 0.819 0.820 0.830 0.869 0.882 0.883 0.897 + 18 Ag 17 B2u 16 B1g 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g + 0.918 0.922 0.931 0.957 0.963 0.966 0.972 0.994 + 18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au + 1.007 1.024 1.030 1.049 1.050 1.067 1.075 1.091 + 22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g + 1.104 1.107 1.123 1.144 1.187 1.189 1.210 1.237 + 10 B3g 10 B2g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 22 B3u + 1.245 1.259 1.271 1.288 1.311 1.357 1.372 1.376 + 21 B1g 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 10 Au + 1.378 1.415 1.424 1.485 1.508 1.519 1.540 1.547 + 12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u + 1.607 1.607 1.618 1.629 1.642 1.678 1.689 1.689 + 25 B2u 11 Au 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u + 1.724 1.733 1.762 1.776 1.779 1.798 1.815 1.861 + 24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u + 1.884 1.885 1.900 1.938 1.960 2.015 2.032 2.044 + 27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u + 2.121 2.134 2.160 2.169 2.201 2.211 2.370 2.461 + 13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u + 2.481 2.600 2.674 2.707 2.741 2.772 2.817 2.849 + 30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u + 2.881 2.893 2.895 2.908 2.951 3.002 3.004 3.018 + 15 B3g 31 B3u 17 B1u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u + 3.035 3.137 3.142 3.186 3.200 3.213 3.214 3.239 + 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g + 3.252 3.264 3.299 3.306 3.343 3.390 3.425 3.434 + 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag + 3.467 3.470 3.483 3.540 3.553 3.567 3.591 3.617 + 34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag + 3.649 3.652 3.698 3.730 3.739 3.741 3.768 3.793 + 17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g + 3.829 3.832 3.867 3.888 3.889 3.933 4.001 4.010 + 37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au + 4.041 4.044 4.133 4.161 4.244 4.246 4.267 4.294 + 19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u + 4.301 4.303 4.334 4.454 4.518 4.562 4.586 4.694 + 20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag + 4.711 4.727 4.728 4.745 4.805 4.822 4.860 4.908 + 21 Au 39 B1g 22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g + 5.016 5.111 5.149 5.198 5.317 5.329 5.356 5.373 + 43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g + 5.457 5.653 5.715 5.722 5.835 6.009 6.035 6.359 + 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u + 6.559 6.579 7.263 14.064 16.250 16.665 16.700 + 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.464209 0.526097 + 2 C -0.464209 0.526097 + 3 C -0.464209 0.526097 + 4 C -0.464209 0.526097 + 5 H 0.464209 -0.026097 + 6 H 0.464209 -0.026097 + 7 H 0.464209 -0.026097 + 8 H 0.464209 -0.026097 + -------------------------------------------------------- + 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 -21.1519 XY 0.0000 YY -22.9565 + XZ 0.0000 YZ -0.0000 ZZ -27.3360 + 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 -137.2586 XXXY 0.0000 XXYY -34.3069 + XYYY 0.0000 YYYY -119.2526 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -33.1898 XYZZ 0.0000 YYZZ -30.5015 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.6535 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2508:51:442021MonJan2508:51:442021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@ + + Total job time: 518.06s(wall), 514.39s(cpu) + Mon Jan 25 08:51:44 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/b3lyp/q_chem b/SF-TDDFT/b3lyp/q_chem new file mode 100755 index 0000000..f618aa0 --- /dev/null +++ b/SF-TDDFT/b3lyp/q_chem @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name=cbutadiene +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem + +#g09 cbutadiene_opt.com + +qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp AVQZ/CBD_sf_td_b3lyp_avqz.log + + diff --git a/SF-TDDFT/b3lyp/slurm-1151687.out b/SF-TDDFT/b3lyp/slurm-1151687.out new file mode 100644 index 0000000..636aaae --- /dev/null +++ b/SF-TDDFT/b3lyp/slurm-1151687.out @@ -0,0 +1,47 @@ +You are running Q-Chem version: 5.2.1 +QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! +unset QCLOCALSCR ... + +# +# job setting +# +local host: compute-3-0.local +current dir: /mnt/beegfs/emonino/CBD_Denis/SF-TDDFT/b3lyp +input file: AVQZ/CBD_sf_td_b3lyp_avqz.inp +output file: AVQZ/CBD_sf_td_b3lyp_avqz.log +nprocs : 0 +nthreads : 1 +# +# qchem installation setting +# +QC: /share/apps/common/q-chem/5.2.1 +QCAUX: /share/apps/common/q-chem/5.2.1/qcaux +QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +PARALLEL: -DSERIAL +QCMPI: seq +# +# qchem directory setting +# +qcrun: qchem48689 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem48689 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem48689 +workdir0: /mnt/beegfs/tmpdir/qchem48689 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem48689/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE diff --git a/SF-TDDFT/bhhlyp/6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp b/SF-TDDFT/bhhlyp/6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp new file mode 100644 index 0000000..d179603 --- /dev/null +++ b/SF-TDDFT/bhhlyp/6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp @@ -0,0 +1,32 @@ +$comment +SF-BHHLYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = 6-31+G* +SCF_CONVERGENCE = 9 +THRESH = 12 +PURECART = 1111 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/bhhlyp/6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.log b/SF-TDDFT/bhhlyp/6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.log new file mode 100644 index 0000000..0d11b04 --- /dev/null +++ b/SF-TDDFT/bhhlyp/6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.log @@ -0,0 +1,473 @@ + +Running Job 1 of 1 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp +qchem 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp_45696.0 /mnt/beegfs/tmpdir/qchem45696/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp_45696.0 /mnt/beegfs/tmpdir/qchem45696/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jan 25 15:52:45 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem45696// + 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-BHHLYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = 6-31+G* +SCF_CONVERGENCE = 9 +THRESH = 12 +PURECART = 1111 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 6-31+G(d) + There are 28 shells and 80 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-12 yielded 406 shell pairs + There are 3352 function pairs ( 3702 Cartesian) + Smallest overlap matrix eigenvalue = 2.41E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.5000 Hartree-Fock + 0.5000 B88 + Correlation: 1.0000 LYP + 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 -155.6036446552 4.08e-02 + 2 -154.5084724652 2.67e-03 + 3 -154.5259476824 1.81e-03 + 4 -154.5374869417 2.71e-04 + 5 -154.5377904341 3.27e-05 + 6 -154.5377981866 1.24e-05 + 7 -154.5377997044 2.60e-06 + 8 -154.5377997721 4.06e-07 + 9 -154.5377997732 8.07e-08 + 10 -154.5377997733 1.42e-08 + 11 -154.5377997730 1.83e-09 + 12 -154.5377997730 2.07e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 4.00s + = 2.007667510 + SCF energy in the final basis set = -154.5377997730 + Total energy in the final basis set = -154.5377997730 + + 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 0.016712 0.001388 + 2 0 20 0.003607 0.000823 + 3 0 20 0.001092 0.000432 + 4 1 19 0.001004 0.000651 + 5 12 8 0.001982 0.001072 + 6 14 6 0.000427 0.000267 + 7 17 3 0.000083 0.000038 + 8 17 3 0.000019 0.000006 + 9 19 1 0.000008 0.000001 + 10 20 0 0.000007 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.0209 + Total energy for state 1: -154.57531619 au + : 0.0276 + S( 1) --> S( 2) amplitude = 0.1509 alpha + S( 2) --> S( 1) amplitude = 0.9742 alpha + + Excited state 2: excitation energy (eV) = 0.5312 + Total energy for state 2: -154.51828005 au + : 2.0150 + S( 1) --> S( 1) amplitude = 0.6757 alpha + S( 2) --> S( 2) amplitude = 0.7066 alpha + S( 2) --> V( 12) amplitude = -0.1753 alpha + + Excited state 3: excitation energy (eV) = 1.7582 + Total energy for state 3: -154.47318571 au + : 0.0225 + S( 1) --> S( 1) amplitude = 0.7229 alpha + S( 2) --> S( 2) amplitude = -0.6778 alpha + + Excited state 4: excitation energy (eV) = 3.4074 + Total energy for state 4: -154.41257973 au + : 0.0401 + S( 1) --> S( 2) amplitude = 0.9541 alpha + S( 1) --> V( 12) amplitude = -0.2103 alpha + S( 2) --> S( 1) amplitude = -0.1767 alpha + + Excited state 5: excitation energy (eV) = 4.0476 + Total energy for state 5: -154.38905180 au + : 1.0101 + S( 2) --> V( 1) amplitude = 0.9873 alpha + + Excited state 6: excitation energy (eV) = 4.0724 + Total energy for state 6: -154.38814110 au + : 1.0107 + D( 13) --> S( 1) amplitude = 0.1612 + S( 2) --> V( 2) amplitude = 0.9479 alpha + S( 2) --> V( 8) amplitude = 0.1617 alpha + S( 2) --> V( 16) amplitude = 0.1820 alpha + + Excited state 7: excitation energy (eV) = 4.2950 + Total energy for state 7: -154.37996119 au + : 1.0107 + S( 2) --> V( 3) amplitude = 0.9881 alpha + + Excited state 8: excitation energy (eV) = 4.4904 + Total energy for state 8: -154.37278228 au + : 1.0184 + D( 13) --> S( 1) amplitude = 0.9677 + S( 2) --> V( 2) amplitude = -0.1804 alpha + + Excited state 9: excitation energy (eV) = 4.8561 + Total energy for state 9: -154.35934214 au + : 1.0089 + D( 12) --> S( 1) amplitude = 0.5663 + S( 2) --> V( 9) amplitude = 0.6830 alpha + S( 2) --> V( 18) amplitude = -0.4370 alpha + + Excited state 10: excitation energy (eV) = 4.9731 + Total energy for state 10: -154.35504278 au + : 1.0112 + S( 2) --> V( 4) amplitude = 0.9780 alpha + + Excited state 11: excitation energy (eV) = 5.0255 + Total energy for state 11: -154.35311527 au + : 1.0076 + S( 2) --> V( 5) amplitude = 0.9938 alpha + + Excited state 12: excitation energy (eV) = 5.3039 + Total energy for state 12: -154.34288432 au + : 1.0096 + S( 2) --> V( 6) amplitude = 0.2645 alpha + S( 2) --> V( 7) amplitude = 0.9535 alpha + + Excited state 13: excitation energy (eV) = 5.5361 + Total energy for state 13: -154.33435281 au + : 1.0095 + S( 2) --> V( 6) amplitude = 0.9616 alpha + S( 2) --> V( 7) amplitude = -0.2669 alpha + + Excited state 14: excitation energy (eV) = 5.8145 + Total energy for state 14: -154.32412057 au + : 1.0110 + S( 2) --> V( 2) amplitude = -0.2046 alpha + S( 2) --> V( 8) amplitude = 0.8946 alpha + S( 2) --> V( 16) amplitude = 0.3378 alpha + + Excited state 15: excitation energy (eV) = 6.2087 + Total energy for state 15: -154.30963384 au + : 1.0277 + D( 11) --> S( 1) amplitude = -0.9785 + + Excited state 16: excitation energy (eV) = 6.2716 + Total energy for state 16: -154.30732128 au + : 1.0031 + S( 2) --> V( 10) amplitude = 0.9876 alpha + + Excited state 17: excitation energy (eV) = 6.3246 + Total energy for state 17: -154.30537622 au + : 1.0153 + D( 10) --> S( 1) amplitude = -0.3735 + D( 13) --> S( 2) amplitude = 0.7135 + D( 13) --> V( 12) amplitude = -0.1596 + S( 1) --> V( 2) amplitude = 0.5296 alpha + + Excited state 18: excitation energy (eV) = 6.3596 + Total energy for state 18: -154.30408896 au + : 1.0157 + D( 10) --> S( 1) amplitude = 0.2529 + D( 13) --> S( 2) amplitude = -0.4801 + S( 1) --> V( 2) amplitude = 0.7664 alpha + S( 2) --> V( 11) amplitude = -0.2396 alpha + + Excited state 19: excitation energy (eV) = 6.3846 + Total energy for state 19: -154.30317156 au + : 1.0135 + S( 1) --> V( 1) amplitude = 0.9775 alpha + + Excited state 20: excitation energy (eV) = 6.5405 + Total energy for state 20: -154.29744042 au + : 1.0052 + S( 2) --> S( 2) amplitude = 0.2007 alpha + S( 2) --> V( 12) amplitude = 0.9727 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 4.58s + System time 0.00s + Wall time 10.09s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.615 -10.615 -10.614 -10.614 -1.010 -0.797 -0.717 -0.607 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.604 -0.475 -0.465 -0.464 -0.388 -0.277 -0.190 + 3 Ag 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.043 0.043 0.048 0.067 0.074 0.085 0.098 0.114 + 4 B3u 5 Ag 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag + 0.118 0.120 0.127 0.135 0.181 0.187 0.198 0.201 + 2 B2g 5 B3u 2 B3g 5 B2u 2 Au 4 B1g 6 B3u 6 B2u + 0.215 0.233 0.255 0.296 0.305 0.323 0.392 0.393 + 7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g + 0.643 0.651 0.740 0.742 0.751 0.759 0.775 0.815 + 9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au + 0.842 0.902 0.922 0.934 0.992 1.012 1.084 1.099 + 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag + 1.144 1.266 1.304 1.364 1.364 1.436 1.586 1.653 + 11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g + 1.708 1.717 1.830 1.993 2.116 2.116 2.176 2.354 + 13 Ag 12 B1g 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au + 2.405 2.491 2.541 2.591 2.669 2.758 2.849 3.062 + 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g + 3.154 + 15 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.607 -10.607 -10.606 -10.606 -0.979 -0.762 -0.687 -0.595 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.590 -0.467 -0.453 -0.379 -0.355 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + -0.059 0.005 0.043 0.044 0.047 0.067 0.088 0.096 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.116 0.120 0.121 0.127 0.133 0.147 0.185 0.200 + 7 Ag 5 B3u 1 Au 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u + 0.204 0.232 0.236 0.240 0.257 0.307 0.319 0.326 + 6 B2u 7 B3u 5 B1g 2 Au 8 Ag 6 B1g 7 B2u 8 B3u + 0.398 0.400 0.646 0.675 0.746 0.761 0.779 0.790 + 8 B2u 7 B1g 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g + 0.819 0.852 0.855 0.913 0.927 0.944 1.000 1.018 + 3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u + 1.093 1.104 1.156 1.276 1.310 1.372 1.404 1.483 + 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u + 1.630 1.693 1.717 1.732 1.844 2.024 2.133 2.153 + 4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g + 2.208 2.392 2.442 2.507 2.577 2.597 2.688 2.790 + 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g + 2.865 3.068 3.161 + 15 B2u 14 B1g 15 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.211405 0.532314 + 2 C -0.211405 0.532314 + 3 C -0.211405 0.532314 + 4 C -0.211405 0.532314 + 5 H 0.211405 -0.032314 + 6 H 0.211405 -0.032314 + 7 H 0.211405 -0.032314 + 8 H 0.211405 -0.032314 + -------------------------------------------------------- + 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 -20.8037 XY -0.0000 YY -22.7256 + XZ -0.0000 YZ 0.0000 ZZ -27.7657 + 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 -135.3127 XXXY -0.0000 XXYY -33.4783 + XYYY -0.0000 YYYY -118.3469 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -33.5398 XYZZ 0.0000 YYZZ -31.1759 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.1959 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonJan2515:53:002021MonJan2515:53:002021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@ + + Total job time: 15.22s(wall), 8.82s(cpu) + Mon Jan 25 15:53:00 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/bhhlyp/AVDZ/CBD_sf_td_bhhlyp_avdz.inp b/SF-TDDFT/bhhlyp/AVDZ/CBD_sf_td_bhhlyp_avdz.inp new file mode 100644 index 0000000..6b9d01f --- /dev/null +++ b/SF-TDDFT/bhhlyp/AVDZ/CBD_sf_td_bhhlyp_avdz.inp @@ -0,0 +1,31 @@ +$comment +SF-BHHLYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/bhhlyp/AVDZ/CBD_sf_td_bhhlyp_avdz.log b/SF-TDDFT/bhhlyp/AVDZ/CBD_sf_td_bhhlyp_avdz.log new file mode 100644 index 0000000..3a5ccda --- /dev/null +++ b/SF-TDDFT/bhhlyp/AVDZ/CBD_sf_td_bhhlyp_avdz.log @@ -0,0 +1,492 @@ + +Running Job 1 of 1 AVDZ/CBD_sf_td_bhhlyp_avdz.inp +qchem AVDZ/CBD_sf_td_bhhlyp_avdz.inp_40368.0 /mnt/beegfs/tmpdir/qchem40368/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_bhhlyp_avdz.inp_40368.0 /mnt/beegfs/tmpdir/qchem40368/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jan 25 11:39:21 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem40368// + 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-BHHLYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVDZ + There are 56 shells and 128 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) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-12 yielded 1596 shell pairs + There are 8396 function pairs ( 9496 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.5000 Hartree-Fock + 0.5000 B88 + Correlation: 1.0000 LYP + 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 -155.6415102804 2.64e-02 + 2 -154.5114635744 1.99e-03 + 3 -154.5300312937 1.50e-03 + 4 -154.5504867245 1.67e-04 + 5 -154.5507859606 2.12e-05 + 6 -154.5507936401 8.16e-06 + 7 -154.5507953483 1.76e-06 + 8 -154.5507954251 3.09e-07 + 9 -154.5507954297 5.46e-08 + 10 -154.5507954281 9.22e-09 + 11 -154.5507954295 1.21e-09 + 12 -154.5507954322 2.43e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 10.79s wall 11.00s + = 2.008100031 + SCF energy in the final basis set = -154.5507954322 + Total energy in the final basis set = -154.5507954322 + + 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 0.011671 0.001115 + 2 0 20 0.003462 0.000740 + 3 0 20 0.002754 0.001704 + 4 2 18 0.001004 0.000498 + 5 8 12 0.001314 0.001029 + 6 12 8 0.000477 0.000219 + 7 14 6 0.000138 0.000051 + 8 17 3 0.000028 0.000014 + 9 18 2 0.000008 0.000002 + 10 20 0 0.000005 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.0249 + Total energy for state 1: -154.58846058 au + : 0.0278 + S( 2) --> S( 1) amplitude = 0.9751 alpha + + Excited state 2: excitation energy (eV) = 0.5216 + Total energy for state 2: -154.53162567 au + : 2.0161 + S( 1) --> S( 1) amplitude = 0.6751 alpha + S( 2) --> S( 2) amplitude = 0.7079 alpha + S( 2) --> V( 13) amplitude = -0.1705 alpha + + Excited state 3: excitation energy (eV) = 1.7186 + Total energy for state 3: -154.48763952 au + : 0.0245 + S( 1) --> S( 1) amplitude = 0.7239 alpha + S( 2) --> S( 2) amplitude = -0.6757 alpha + + Excited state 4: excitation energy (eV) = 3.3968 + Total energy for state 4: -154.42596430 au + : 0.0401 + S( 1) --> S( 2) amplitude = 0.9546 alpha + S( 1) --> V( 13) amplitude = -0.2057 alpha + S( 2) --> S( 1) amplitude = -0.1742 alpha + + Excited state 5: excitation energy (eV) = 3.6057 + Total energy for state 5: -154.41828670 au + : 1.0097 + S( 2) --> V( 1) amplitude = 0.9800 alpha + S( 2) --> V( 16) amplitude = 0.1822 alpha + + Excited state 6: excitation energy (eV) = 3.9078 + Total energy for state 6: -154.40718557 au + : 1.0103 + S( 2) --> V( 2) amplitude = 0.9278 alpha + S( 2) --> V( 7) amplitude = -0.3009 alpha + + Excited state 7: excitation energy (eV) = 4.0380 + Total energy for state 7: -154.40240309 au + : 1.0103 + S( 2) --> V( 3) amplitude = 0.9661 alpha + S( 2) --> V( 9) amplitude = -0.2185 alpha + + Excited state 8: excitation energy (eV) = 4.3736 + Total energy for state 8: -154.39006840 au + : 1.0195 + D( 13) --> S( 1) amplitude = -0.9724 + + Excited state 9: excitation energy (eV) = 4.7029 + Total energy for state 9: -154.37796814 au + : 1.0102 + S( 2) --> V( 4) amplitude = 0.9584 alpha + S( 2) --> V( 12) amplitude = 0.2536 alpha + + Excited state 10: excitation energy (eV) = 4.7925 + Total energy for state 10: -154.37467341 au + : 1.0092 + D( 12) --> S( 1) amplitude = 0.5567 + S( 2) --> V( 11) amplitude = 0.6598 alpha + S( 2) --> V( 20) amplitude = 0.4783 alpha + + Excited state 11: excitation energy (eV) = 4.8680 + Total energy for state 11: -154.37189848 au + : 1.0084 + S( 2) --> V( 5) amplitude = 0.9950 alpha + + Excited state 12: excitation energy (eV) = 5.1207 + Total energy for state 12: -154.36261306 au + : 1.0098 + S( 2) --> V( 6) amplitude = 0.2654 alpha + S( 2) --> V( 8) amplitude = 0.9381 alpha + + Excited state 13: excitation energy (eV) = 5.3637 + Total energy for state 13: -154.35368414 au + : 1.0112 + S( 2) --> V( 2) amplitude = 0.3094 alpha + S( 2) --> V( 7) amplitude = 0.8408 alpha + S( 2) --> V( 18) amplitude = -0.1881 alpha + S( 2) --> V( 19) amplitude = -0.3568 alpha + + Excited state 14: excitation energy (eV) = 5.4238 + Total energy for state 14: -154.35147285 au + : 1.0100 + S( 2) --> V( 6) amplitude = 0.9582 alpha + S( 2) --> V( 8) amplitude = -0.2701 alpha + + Excited state 15: excitation energy (eV) = 5.9431 + Total energy for state 15: -154.33239095 au + : 1.0122 + S( 1) --> V( 1) amplitude = 0.9630 alpha + S( 1) --> V( 16) amplitude = 0.1859 alpha + + Excited state 16: excitation energy (eV) = 6.0679 + Total energy for state 16: -154.32780316 au + : 1.0101 + S( 2) --> V( 3) amplitude = 0.2174 alpha + S( 2) --> V( 9) amplitude = 0.9538 alpha + + Excited state 17: excitation energy (eV) = 6.0899 + Total energy for state 17: -154.32699502 au + : 1.0040 + S( 2) --> V( 10) amplitude = 0.9880 alpha + + Excited state 18: excitation energy (eV) = 6.1663 + Total energy for state 18: -154.32418693 au + : 1.0292 + D( 11) --> S( 1) amplitude = -0.9751 + + Excited state 19: excitation energy (eV) = 6.1893 + Total energy for state 19: -154.32334278 au + : 1.0149 + D( 10) --> S( 1) amplitude = -0.2381 + D( 13) --> S( 2) amplitude = -0.4530 + S( 1) --> V( 2) amplitude = 0.7759 alpha + S( 1) --> V( 7) amplitude = -0.2880 alpha + + Excited state 20: excitation energy (eV) = 6.2242 + Total energy for state 20: -154.32206158 au + : 1.0182 + D( 10) --> S( 1) amplitude = 0.3897 + D( 13) --> S( 2) amplitude = 0.7268 + D( 13) --> V( 13) amplitude = -0.1599 + S( 1) --> V( 2) amplitude = 0.4851 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 26.93s + System time 0.00s + Wall time 30.44s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.618 -10.618 -10.617 -10.617 -1.010 -0.798 -0.717 -0.606 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.603 -0.474 -0.465 -0.465 -0.386 -0.279 -0.192 + 3 Ag 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.014 0.023 0.024 0.042 0.070 0.076 0.088 0.093 + 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u + 0.097 0.103 0.107 0.114 0.122 0.132 0.134 0.135 + 7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag + 0.161 0.170 0.195 0.203 0.221 0.240 0.277 0.280 + 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u + 0.298 0.310 0.332 0.340 0.348 0.351 0.377 0.383 + 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 3 B2g 3 B3g + 0.390 0.390 0.426 0.439 0.457 0.499 0.500 0.502 + 4 B1u 11 Ag 10 B3u 3 Au 12 Ag 10 B2u 9 B1g 11 B3u + 0.521 0.527 0.529 0.544 0.552 0.582 0.598 0.599 + 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u + 0.636 0.640 0.660 0.664 0.681 0.730 0.744 0.753 + 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g + 0.764 0.782 0.850 0.869 0.909 0.919 0.931 0.966 + 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u + 0.988 1.026 1.042 1.147 1.170 1.208 1.239 1.276 + 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u + 1.328 1.355 1.366 1.425 1.445 1.460 1.495 1.523 + 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g + 1.548 1.568 1.601 1.637 1.656 1.662 1.683 1.730 + 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g + 1.752 1.793 1.859 1.946 1.958 1.995 2.021 2.052 + 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g + 2.062 2.083 2.166 2.190 2.291 2.436 2.507 2.530 + 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u + 2.539 2.542 2.550 2.691 2.803 3.260 3.368 3.434 + 21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u + 4.211 + 23 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.610 -10.610 -10.609 -10.609 -0.980 -0.762 -0.687 -0.594 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.588 -0.466 -0.453 -0.378 -0.358 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + -0.062 0.002 0.013 0.022 0.024 0.041 0.078 0.087 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.095 0.096 0.102 0.114 0.115 0.124 0.130 0.131 + 5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 2 B3g 6 B3u + 0.134 0.135 0.168 0.203 0.208 0.211 0.223 0.242 + 6 B2u 8 Ag 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag + 0.286 0.288 0.299 0.314 0.334 0.344 0.347 0.353 + 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u + 0.383 0.388 0.396 0.408 0.431 0.455 0.458 0.503 + 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 10 B2u + 0.504 0.507 0.529 0.541 0.544 0.547 0.559 0.598 + 11 B3u 9 B1g 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g + 0.605 0.608 0.637 0.641 0.663 0.668 0.714 0.747 + 12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g + 0.748 0.757 0.779 0.802 0.851 0.876 0.934 0.935 + 4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B3g + 0.941 0.971 0.999 1.030 1.049 1.149 1.171 1.217 + 6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag + 1.256 1.305 1.349 1.358 1.368 1.434 1.457 1.464 + 6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag + 1.504 1.524 1.570 1.583 1.621 1.642 1.683 1.684 + 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u + 1.704 1.753 1.767 1.795 1.869 1.949 1.962 2.004 + 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag + 2.024 2.072 2.094 2.098 2.169 2.208 2.302 2.438 + 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g + 2.527 2.534 2.542 2.552 2.553 2.700 2.807 3.270 + 9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g + 3.381 3.443 4.221 + 23 B3u 23 B2u 23 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.379046 0.561007 + 2 C 0.379046 0.561007 + 3 C 0.379046 0.561007 + 4 C 0.379046 0.561007 + 5 H -0.379046 -0.061007 + 6 H -0.379046 -0.061007 + 7 H -0.379046 -0.061007 + 8 H -0.379046 -0.061007 + -------------------------------------------------------- + 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 -20.8912 XY -0.0000 YY -22.7909 + XZ 0.0000 YZ 0.0000 ZZ -27.5079 + 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 -135.9971 XXXY 0.0000 XXYY -32.9378 + XYYY 0.0000 YYYY -118.4898 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -32.9119 XYZZ 0.0000 YYZZ -30.3191 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.1965 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2511:40:032021MonJan2511:40:032021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@ + + Total job time: 41.68s(wall), 37.87s(cpu) + Mon Jan 25 11:40:03 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.inp b/SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.inp new file mode 100644 index 0000000..ddedf3f --- /dev/null +++ b/SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.inp @@ -0,0 +1,31 @@ +$comment +SF-BHHLYP +$end + +$molecule +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/bhhlyp/AVTZ/CBD_sf_td_bhhlyp_avtz.inp b/SF-TDDFT/bhhlyp/AVTZ/CBD_sf_td_bhhlyp_avtz.inp new file mode 100644 index 0000000..bf1f4db --- /dev/null +++ b/SF-TDDFT/bhhlyp/AVTZ/CBD_sf_td_bhhlyp_avtz.inp @@ -0,0 +1,31 @@ +$comment +SF-BHHLYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/bhhlyp/AVTZ/CBD_sf_td_bhhlyp_avtz.log b/SF-TDDFT/bhhlyp/AVTZ/CBD_sf_td_bhhlyp_avtz.log new file mode 100644 index 0000000..1614b26 --- /dev/null +++ b/SF-TDDFT/bhhlyp/AVTZ/CBD_sf_td_bhhlyp_avtz.log @@ -0,0 +1,574 @@ + +Running Job 1 of 1 AVTZ/CBD_sf_td_bhhlyp_avtz.inp +qchem AVTZ/CBD_sf_td_bhhlyp_avtz.inp_40806.0 /mnt/beegfs/tmpdir/qchem40806/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_bhhlyp_avtz.inp_40806.0 /mnt/beegfs/tmpdir/qchem40806/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jan 25 11:41:49 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem40806// + 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-BHHLYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVTZ + There are 92 shells and 276 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-12 yielded 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.19E-06 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.5000 Hartree-Fock + 0.5000 B88 + Correlation: 1.0000 LYP + 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 -155.6487413364 1.23e-02 + 2 -154.5475667217 9.91e-04 + 3 -154.5663864362 7.61e-04 + 4 -154.5892396056 8.79e-05 + 5 -154.5895907495 1.17e-05 + 6 -154.5895994422 4.07e-06 + 7 -154.5896012313 1.04e-06 + 8 -154.5896013325 2.06e-07 + 9 -154.5896013652 3.78e-08 + 10 -154.5896013569 6.22e-09 + 11 -154.5896013582 1.74e-09 + 12 -154.5896013904 2.58e-09 + 13 -154.5896013595 1.35e-09 + 14 -154.5896013964 1.93e-09 + 15 -154.5896013579 2.40e-09 + 16 -154.5896013222 6.06e-09 + 17 -154.5896013781 8.54e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 131.57s wall 132.00s + = 2.008683796 + SCF energy in the final basis set = -154.5896013781 + Total energy in the final basis set = -154.5896013781 + + 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 0.007466 0.000725 + 2 0 20 0.001862 0.000439 + 3 0 20 0.000655 0.000241 + 4 4 16 0.000972 0.000620 + 5 9 11 0.000228 0.000116 + 6 12 8 0.000250 0.000152 + 7 15 5 0.000094 0.000044 + 8 18 2 0.000026 0.000013 + 9 18 2 0.000009 0.000002 + 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) = -1.0049 + Total energy for state 1: -154.62653050 au + : 0.0285 + S( 2) --> S( 1) amplitude = 0.9751 alpha + + Excited state 2: excitation energy (eV) = 0.5353 + Total energy for state 2: -154.56992978 au + : 2.0172 + S( 1) --> S( 1) amplitude = -0.6738 alpha + S( 2) --> S( 2) amplitude = 0.7060 alpha + S( 2) --> V( 13) amplitude = -0.1747 alpha + + Excited state 3: excitation energy (eV) = 1.7268 + Total energy for state 3: -154.52614082 au + : 0.0256 + S( 1) --> S( 1) amplitude = 0.7248 alpha + S( 2) --> S( 2) amplitude = 0.6724 alpha + + Excited state 4: excitation energy (eV) = 3.4097 + Total energy for state 4: -154.46429559 au + : 0.0410 + S( 1) --> S( 2) amplitude = 0.9509 alpha + S( 1) --> V( 13) amplitude = -0.2135 alpha + S( 2) --> S( 1) amplitude = 0.1739 alpha + + Excited state 5: excitation energy (eV) = 3.5908 + Total energy for state 5: -154.45764082 au + : 1.0102 + S( 2) --> V( 1) amplitude = 0.9709 alpha + S( 2) --> V( 14) amplitude = 0.2230 alpha + + Excited state 6: excitation energy (eV) = 3.8986 + Total energy for state 6: -154.44633207 au + : 1.0107 + S( 2) --> V( 2) amplitude = 0.9143 alpha + S( 2) --> V( 7) amplitude = 0.3359 alpha + + Excited state 7: excitation energy (eV) = 4.0192 + Total energy for state 7: -154.44189907 au + : 1.0108 + S( 2) --> V( 3) amplitude = 0.9535 alpha + S( 2) --> V( 9) amplitude = 0.2691 alpha + + Excited state 8: excitation energy (eV) = 4.3732 + Total energy for state 8: -154.42888836 au + : 1.0203 + D( 13) --> S( 1) amplitude = 0.9719 + + Excited state 9: excitation energy (eV) = 4.6574 + Total energy for state 9: -154.41844527 au + : 1.0091 + S( 2) --> V( 5) amplitude = 0.9942 alpha + + Excited state 10: excitation energy (eV) = 4.6685 + Total energy for state 10: -154.41803597 au + : 1.0106 + S( 2) --> V( 4) amplitude = 0.9455 alpha + S( 2) --> V( 11) amplitude = -0.2956 alpha + + Excited state 11: excitation energy (eV) = 4.7988 + Total energy for state 11: -154.41324803 au + : 1.0098 + D( 12) --> S( 1) amplitude = -0.5529 + S( 2) --> V( 12) amplitude = 0.5793 alpha + S( 2) --> V( 20) amplitude = 0.5656 alpha + + Excited state 12: excitation energy (eV) = 4.9708 + Total energy for state 12: -154.40692755 au + : 1.0102 + S( 2) --> V( 6) amplitude = 0.2265 alpha + S( 2) --> V( 8) amplitude = 0.9378 alpha + S( 2) --> V( 22) amplitude = 0.1761 alpha + + Excited state 13: excitation energy (eV) = 5.2352 + Total energy for state 13: -154.39721213 au + : 1.0103 + S( 2) --> V( 6) amplitude = 0.9648 alpha + S( 2) --> V( 8) amplitude = -0.2298 alpha + + Excited state 14: excitation energy (eV) = 5.2770 + Total energy for state 14: -154.39567669 au + : 1.0115 + S( 2) --> V( 2) amplitude = -0.3471 alpha + S( 2) --> V( 7) amplitude = 0.7897 alpha + S( 2) --> V( 15) amplitude = 0.1629 alpha + S( 2) --> V( 18) amplitude = 0.1512 alpha + S( 2) --> V( 19) amplitude = 0.4192 alpha + + Excited state 15: excitation energy (eV) = 5.7699 + Total energy for state 15: -154.37756038 au + : 1.0046 + S( 2) --> V( 10) amplitude = 0.9870 alpha + + Excited state 16: excitation energy (eV) = 5.8076 + Total energy for state 16: -154.37617485 au + : 1.0106 + S( 2) --> V( 3) amplitude = -0.2785 alpha + S( 2) --> V( 9) amplitude = 0.9381 alpha + S( 2) --> V( 23) amplitude = -0.1593 alpha + + Excited state 17: excitation energy (eV) = 5.9046 + Total energy for state 17: -154.37261062 au + : 1.0061 + S( 2) --> S( 2) amplitude = 0.2135 alpha + S( 2) --> V( 13) amplitude = 0.9681 alpha + + Excited state 18: excitation energy (eV) = 5.9148 + Total energy for state 18: -154.37223716 au + : 1.0133 + S( 1) --> V( 1) amplitude = 0.9281 alpha + S( 1) --> V( 14) amplitude = 0.2248 alpha + S( 2) --> V( 4) amplitude = 0.1566 alpha + S( 2) --> V( 11) amplitude = 0.2131 alpha + + Excited state 19: excitation energy (eV) = 6.1485 + Total energy for state 19: -154.36364706 au + : 1.0295 + D( 11) --> S( 1) amplitude = 0.9524 + S( 2) --> V( 11) amplitude = -0.1811 alpha + + Excited state 20: excitation energy (eV) = 6.1761 + Total energy for state 20: -154.36263554 au + : 1.0152 + D( 10) --> S( 1) amplitude = 0.1896 + D( 13) --> S( 2) amplitude = -0.3685 + S( 1) --> V( 2) amplitude = 0.7982 alpha + S( 1) --> V( 7) amplitude = 0.3286 alpha + S( 2) --> V( 16) amplitude = 0.1817 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 575.43s + System time 0.00s + Wall time 583.28s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.608 -10.608 -10.607 -10.607 -1.007 -0.796 -0.715 -0.605 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.603 -0.474 -0.465 -0.465 -0.386 -0.279 -0.192 + 3 Ag 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.010 0.019 0.020 0.036 0.062 0.069 0.075 0.081 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u + 0.083 0.086 0.089 0.092 0.101 0.106 0.112 0.114 + 7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u + 0.132 0.149 0.169 0.176 0.187 0.201 0.224 0.225 + 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g + 0.229 0.246 0.264 0.268 0.279 0.281 0.284 0.284 + 3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 4 B1u 11 Ag + 0.287 0.300 0.326 0.334 0.338 0.342 0.343 0.378 + 3 B3g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 4 B2g 10 B2u + 0.382 0.391 0.408 0.410 0.423 0.427 0.436 0.439 + 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 14 Ag 12 B2u + 0.444 0.457 0.457 0.458 0.480 0.500 0.509 0.514 + 4 Au 10 B1g 13 B2u 13 B3u 6 B1u 5 Au 5 B2g 11 B1g + 0.525 0.542 0.575 0.589 0.614 0.644 0.653 0.662 + 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u + 0.669 0.669 0.670 0.682 0.711 0.745 0.760 0.784 + 14 B1g 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u + 0.801 0.806 0.812 0.842 0.847 0.848 0.849 0.861 + 8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u + 0.875 0.879 0.918 0.924 0.928 0.938 0.957 0.961 + 16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u + 0.970 1.008 1.009 1.011 1.015 1.034 1.052 1.076 + 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 20 B2u + 1.076 1.094 1.094 1.111 1.119 1.150 1.150 1.152 + 18 B1g 8 Au 20 B3u 9 B2g 9 B3g 10 B3g 10 B2g 19 B1g + 1.167 1.187 1.232 1.236 1.278 1.289 1.293 1.310 + 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g 22 B3u 24 Ag + 1.321 1.344 1.369 1.415 1.421 1.430 1.438 1.469 + 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g + 1.476 1.549 1.570 1.572 1.599 1.608 1.656 1.671 + 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u + 1.673 1.683 1.711 1.729 1.744 1.752 1.785 1.806 + 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u + 1.821 1.834 1.850 1.855 1.896 1.921 1.946 1.952 + 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g + 1.953 2.017 2.024 2.091 2.092 2.122 2.185 2.210 + 12 Au 14 B2g 29 Ag 28 B3u 14 B3g 28 B2u 13 Au 29 B2u + 2.220 2.243 2.268 2.290 2.445 2.545 2.564 2.672 + 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g + 2.779 2.788 2.825 2.858 2.915 2.939 2.966 2.985 + 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u + 3.003 3.005 3.036 3.095 3.111 3.114 3.137 3.226 + 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g + 3.252 3.291 3.298 3.314 3.325 3.328 3.360 3.361 + 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u + 3.392 3.406 3.437 3.484 3.527 3.548 3.571 3.576 + 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g + 3.578 3.636 3.655 3.665 3.687 3.716 3.746 3.766 + 34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u + 3.813 3.836 3.847 3.848 3.870 3.887 3.952 3.953 + 36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u + 3.968 3.987 3.998 4.056 4.103 4.105 4.143 4.151 + 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 19 Au 38 B2u + 4.239 4.278 4.348 4.372 4.372 4.400 4.406 4.414 + 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u + 4.452 4.575 4.630 4.670 4.698 4.809 4.820 4.836 + 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g + 4.848 4.854 4.922 4.936 4.964 5.030 5.146 5.244 + 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u + 5.259 5.308 5.445 5.460 5.492 5.508 5.589 5.791 + 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag + 5.849 5.859 5.950 6.144 6.163 6.502 6.699 6.718 + 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g + 7.419 14.320 16.538 16.969 17.004 + 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + + Beta MOs, Unrestricted + -- Occupied -- +-10.600 -10.600 -10.599 -10.599 -0.978 -0.761 -0.686 -0.594 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.588 -0.467 -0.454 -0.378 -0.359 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + -0.062 0.002 0.009 0.019 0.020 0.036 0.063 0.073 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.082 0.082 0.086 0.094 0.102 0.103 0.103 0.106 + 5 B3u 7 Ag 5 B2u 2 B2g 4 B1g 1 Au 2 B3g 8 Ag + 0.111 0.114 0.147 0.175 0.178 0.184 0.187 0.203 + 6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag + 0.227 0.230 0.230 0.245 0.264 0.270 0.282 0.284 + 8 B2u 6 B1g 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g + 0.285 0.291 0.291 0.301 0.333 0.339 0.343 0.347 + 11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g + 0.362 0.378 0.381 0.389 0.414 0.418 0.431 0.435 + 3 Au 10 B2u 13 Ag 11 B3u 12 B3u 9 B1g 11 B2u 14 Ag + 0.436 0.443 0.447 0.459 0.460 0.462 0.490 0.498 + 5 B1u 12 B2u 4 Au 13 B3u 13 B2u 10 B1g 6 B1u 5 Au + 0.518 0.518 0.532 0.543 0.575 0.588 0.613 0.645 + 11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u + 0.653 0.663 0.671 0.672 0.677 0.697 0.716 0.746 + 16 Ag 15 B2u 15 B3u 14 B1g 6 B2g 6 B3g 17 Ag 16 B3u + 0.775 0.799 0.811 0.816 0.820 0.845 0.848 0.850 + 6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g + 0.852 0.862 0.883 0.883 0.922 0.934 0.939 0.945 + 18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 9 B1u 8 B3g + 0.965 0.967 0.974 1.010 1.014 1.017 1.018 1.042 + 18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 10 B1u 19 B2u 7 Au + 1.054 1.076 1.077 1.097 1.097 1.127 1.134 1.156 + 22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 10 B3g + 1.157 1.158 1.167 1.187 1.233 1.246 1.280 1.290 + 10 B2g 19 B1g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g + 1.296 1.315 1.331 1.350 1.372 1.419 1.427 1.434 + 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u + 1.447 1.493 1.497 1.551 1.575 1.583 1.606 1.616 + 12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u + 1.671 1.677 1.682 1.693 1.713 1.735 1.754 1.770 + 11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u + 1.792 1.808 1.837 1.847 1.854 1.863 1.902 1.929 + 24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u + 1.955 1.959 1.960 2.029 2.030 2.094 2.101 2.126 + 27 B2u 12 Au 26 B1g 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u + 2.199 2.215 2.243 2.243 2.273 2.296 2.464 2.570 + 13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 15 B1u + 2.574 2.675 2.783 2.799 2.831 2.888 2.925 2.956 + 30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u + 2.996 3.005 3.011 3.014 3.065 3.112 3.115 3.128 + 15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u + 3.148 3.246 3.261 3.300 3.313 3.329 3.331 3.346 + 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 31 B1g 16 B3g 17 B3g + 3.365 3.375 3.412 3.424 3.453 3.498 3.536 3.555 + 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag + 3.582 3.585 3.592 3.650 3.673 3.681 3.707 3.725 + 34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag + 3.754 3.772 3.823 3.852 3.855 3.861 3.883 3.912 + 17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g + 3.954 3.957 3.985 3.999 4.002 4.059 4.112 4.129 + 37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au + 4.157 4.161 4.250 4.281 4.358 4.377 4.379 4.415 + 38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 40 B2u + 4.418 4.422 4.456 4.579 4.632 4.684 4.700 4.810 + 21 B2g 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag + 4.823 4.844 4.849 4.865 4.921 4.935 4.981 5.032 + 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g + 5.149 5.247 5.270 5.318 5.451 5.462 5.493 5.511 + 43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g + 5.592 5.792 5.852 5.862 5.963 6.147 6.163 6.504 + 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u + 6.700 6.722 7.421 14.327 16.544 16.976 17.012 + 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.507559 0.531785 + 2 C -0.507559 0.531785 + 3 C -0.507559 0.531785 + 4 C -0.507559 0.531785 + 5 H 0.507559 -0.031785 + 6 H 0.507559 -0.031785 + 7 H 0.507559 -0.031785 + 8 H 0.507559 -0.031785 + -------------------------------------------------------- + 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 -20.8309 XY 0.0000 YY -22.7109 + XZ 0.0000 YZ 0.0000 ZZ -27.4619 + 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 -134.8883 XXXY -0.0000 XXYY -32.9396 + XYYY 0.0000 YYYY -117.2031 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -32.9313 XYZZ -0.0000 YYZZ -30.2618 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.6760 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2511:53:452021MonJan2511:53:452021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@ + + Total job time: 716.12s(wall), 707.51s(cpu) + Mon Jan 25 11:53:45 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/bhhlyp/q_chem b/SF-TDDFT/bhhlyp/q_chem new file mode 100755 index 0000000..8a8b501 --- /dev/null +++ b/SF-TDDFT/bhhlyp/q_chem @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name=cbutadiene +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem + +#g09 cbutadiene_opt.com + +qchem 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.log + + diff --git a/SF-TDDFT/blyp/6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp b/SF-TDDFT/blyp/6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp new file mode 100644 index 0000000..8a8970b --- /dev/null +++ b/SF-TDDFT/blyp/6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp @@ -0,0 +1,32 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = 6-31+G* +SCF_CONVERGENCE = 9 +THRESH = 12 +PURECART = 1111 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/blyp/6-31+G_d/CBD_sf_td_blyp_6_31G_d.log b/SF-TDDFT/blyp/6-31+G_d/CBD_sf_td_blyp_6_31G_d.log new file mode 100644 index 0000000..88ebcda --- /dev/null +++ b/SF-TDDFT/blyp/6-31+G_d/CBD_sf_td_blyp_6_31G_d.log @@ -0,0 +1,439 @@ + +Running Job 1 of 1 6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp +qchem 6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp_45266.0 /mnt/beegfs/tmpdir/qchem45266/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp_45266.0 /mnt/beegfs/tmpdir/qchem45266/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jan 25 15:51:03 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem45266// + 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-BLYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = 6-31+G* +SCF_CONVERGENCE = 9 +THRESH = 12 +PURECART = 1111 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 6-31+G(d) + There are 28 shells and 80 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-12 yielded 406 shell pairs + There are 3352 function pairs ( 3702 Cartesian) + Smallest overlap matrix eigenvalue = 2.41E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: B88 Correlation: LYP + 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 -155.2449136231 3.91e-02 + 2 -154.4698365960 4.93e-03 + 3 -154.3575455127 7.40e-03 + 4 -154.5659253726 3.72e-04 + 5 -154.5663634450 7.34e-05 + 6 -154.5663835447 1.16e-05 + 7 -154.5663841933 2.35e-06 + 8 -154.5663842224 7.16e-07 + 9 -154.5663842252 1.09e-07 + 10 -154.5663842254 1.54e-08 + 11 -154.5663842258 8.11e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 3.74s wall 4.00s + = 2.003461153 + SCF energy in the final basis set = -154.5663842258 + Total energy in the final basis set = -154.5663842258 + + 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 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) = -0.5536 + Total energy for state 1: -154.58672843 au + : 0.0065 + S( 2) --> S( 1) amplitude = 1.0000 alpha + + Excited state 2: excitation energy (eV) = 1.2750 + Total energy for state 2: -154.51952874 au + : 1.0035 + S( 2) --> S( 2) amplitude = 1.0000 alpha + + Excited state 3: excitation energy (eV) = 1.3729 + Total energy for state 3: -154.51593258 au + : 1.0035 + S( 1) --> S( 1) amplitude = 1.0000 alpha + + Excited state 4: excitation energy (eV) = 3.2015 + Total energy for state 4: -154.44873289 au + : 0.0109 + S( 1) --> S( 2) amplitude = 1.0000 alpha + + Excited state 5: excitation energy (eV) = 3.4326 + Total energy for state 5: -154.44023791 au + : 1.0034 + S( 2) --> V( 1) amplitude = 1.0000 alpha + + Excited state 6: excitation energy (eV) = 3.4878 + Total energy for state 6: -154.43820955 au + : 1.0034 + S( 2) --> V( 2) amplitude = 1.0000 alpha + + Excited state 7: excitation energy (eV) = 3.6707 + Total energy for state 7: -154.43148986 au + : 1.0034 + S( 2) --> V( 3) amplitude = 1.0000 alpha + + Excited state 8: excitation energy (eV) = 3.9386 + Total energy for state 8: -154.42164278 au + : 1.0064 + D( 13) --> S( 1) amplitude = 1.0000 + + Excited state 9: excitation energy (eV) = 4.1630 + Total energy for state 9: -154.41339629 au + : 1.0033 + S( 2) --> V( 4) amplitude = 1.0000 alpha + + Excited state 10: excitation energy (eV) = 4.7323 + Total energy for state 10: -154.39247644 au + : 1.0028 + S( 2) --> V( 5) amplitude = 1.0000 alpha + + Excited state 11: excitation energy (eV) = 4.8666 + Total energy for state 11: -154.38753935 au + : 1.0035 + S( 2) --> V( 6) amplitude = 1.0000 alpha + + Excited state 12: excitation energy (eV) = 4.9918 + Total energy for state 12: -154.38293887 au + : 1.0035 + S( 2) --> V( 7) amplitude = 1.0000 alpha + + Excited state 13: excitation energy (eV) = 5.1806 + Total energy for state 13: -154.37600022 au + : 1.0034 + S( 2) --> V( 8) amplitude = 1.0000 alpha + + Excited state 14: excitation energy (eV) = 5.3339 + Total energy for state 14: -154.37036790 au + : 1.0034 + S( 2) --> V( 9) amplitude = 1.0000 alpha + + Excited state 15: excitation energy (eV) = 5.3591 + Total energy for state 15: -154.36944205 au + : 1.0034 + S( 1) --> V( 1) amplitude = 1.0000 alpha + + Excited state 16: excitation energy (eV) = 5.4143 + Total energy for state 16: -154.36741370 au + : 1.0034 + S( 1) --> V( 2) amplitude = 1.0000 alpha + + Excited state 17: excitation energy (eV) = 5.4827 + Total energy for state 17: -154.36489895 au + : 1.0055 + D( 12) --> S( 1) amplitude = 1.0000 + + Excited state 18: excitation energy (eV) = 5.5971 + Total energy for state 18: -154.36069401 au + : 1.0034 + S( 1) --> V( 3) amplitude = 1.0000 alpha + + Excited state 19: excitation energy (eV) = 5.7000 + Total energy for state 19: -154.35691403 au + : 1.0007 + S( 2) --> V( 10) amplitude = 1.0000 alpha + + Excited state 20: excitation energy (eV) = 5.7576 + Total energy for state 20: -154.35479736 au + : 1.0065 + D( 11) --> S( 1) amplitude = 1.0000 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 0.06s + System time 0.00s + Wall time 0.45s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- + -9.942 -9.942 -9.942 -9.942 -0.800 -0.617 -0.552 -0.470 + 1 B3u 1 Ag 1 B1g 1 B2u 2 Ag 2 B3u 2 B2u 3 Ag + -0.466 -0.355 -0.350 -0.340 -0.283 -0.189 -0.118 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.007 0.008 0.017 0.019 0.034 0.051 0.065 0.068 + 5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 7 Ag + 0.074 0.085 0.092 0.103 0.139 0.141 0.157 0.162 + 5 B3u 2 B2g 2 B3g 5 B2u 2 Au 6 B3u 4 B1g 7 B3u + 0.165 0.182 0.188 0.226 0.233 0.245 0.294 0.310 + 6 B2u 5 B1g 8 Ag 7 B2u 6 B1g 8 B3u 7 B1g 8 B2u + 0.540 0.545 0.619 0.622 0.634 0.651 0.654 0.690 + 8 B1g 9 Ag 9 B3u 3 B1u 3 B2g 3 B3g 10 Ag 3 Au + 0.704 0.784 0.785 0.810 0.852 0.873 0.970 0.978 + 9 B2u 9 B1g 11 Ag 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag + 1.028 1.129 1.150 1.221 1.225 1.294 1.432 1.499 + 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g + 1.542 1.580 1.655 1.817 1.937 1.941 1.998 2.168 + 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g 15 Ag 4 Au + 2.221 2.298 2.352 2.394 2.480 2.573 2.646 2.852 + 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g + 2.941 + 15 B1g + + Beta MOs, Unrestricted + -- Occupied -- + -9.936 -9.936 -9.935 -9.935 -0.782 -0.597 -0.535 -0.464 + 1 B3u 1 Ag 1 B1g 1 B2u 2 Ag 2 B3u 2 B2u 3 Ag + -0.455 -0.348 -0.339 -0.294 -0.275 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.138 -0.071 0.008 0.010 0.017 0.035 0.056 0.061 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au + 0.066 0.073 0.078 0.092 0.103 0.104 0.151 0.157 + 6 Ag 7 Ag 5 B3u 2 B2g 5 B2u 2 B3g 6 B3u 4 B1g + 0.157 0.167 0.171 0.188 0.189 0.238 0.243 0.247 + 2 Au 7 B3u 6 B2u 5 B1g 8 Ag 7 B2u 6 B1g 8 B3u + 0.303 0.316 0.550 0.561 0.625 0.654 0.658 0.668 + 7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 3 B1u 10 Ag 3 B2g + 0.688 0.714 0.726 0.791 0.796 0.818 0.859 0.879 + 3 B3g 9 B2u 3 Au 9 B1g 11 Ag 10 B3u 10 B1g 10 B2u + 0.983 0.986 1.043 1.142 1.159 1.233 1.258 1.331 + 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u + 1.469 1.535 1.551 1.603 1.671 1.852 1.956 1.980 + 4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g + 2.035 2.212 2.263 2.317 2.395 2.402 2.505 2.618 + 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g + 2.669 2.861 2.951 + 15 B2u 14 B1g 15 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.165378 0.527266 + 2 C -0.165378 0.527266 + 3 C -0.165378 0.527266 + 4 C -0.165378 0.527266 + 5 H 0.165378 -0.027266 + 6 H 0.165378 -0.027266 + 7 H 0.165378 -0.027266 + 8 H 0.165378 -0.027266 + -------------------------------------------------------- + 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 -21.4013 XY -0.0000 YY -23.2850 + XZ -0.0000 YZ 0.0000 ZZ -27.6781 + 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 -140.6356 XXXY -0.0000 XXYY -36.6319 + XYYY -0.0000 YYYY -123.6595 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -34.4243 XYZZ -0.0000 YYZZ -32.2523 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -39.8351 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonJan2515:51:082021MonJan2515:51:082021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@ + + Total job time: 4.69s(wall), 3.90s(cpu) + Mon Jan 25 15:51:08 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/blyp/AVDZ/CBD_sf_td_blyp_avdz.inp b/SF-TDDFT/blyp/AVDZ/CBD_sf_td_blyp_avdz.inp new file mode 100644 index 0000000..c7c412e --- /dev/null +++ b/SF-TDDFT/blyp/AVDZ/CBD_sf_td_blyp_avdz.inp @@ -0,0 +1,31 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/blyp/AVDZ/CBD_sf_td_blyp_avdz.log b/SF-TDDFT/blyp/AVDZ/CBD_sf_td_blyp_avdz.log new file mode 100644 index 0000000..ad8c2d5 --- /dev/null +++ b/SF-TDDFT/blyp/AVDZ/CBD_sf_td_blyp_avdz.log @@ -0,0 +1,457 @@ + +Running Job 1 of 1 AVDZ/CBD_sf_td_blyp_avdz.inp +qchem AVDZ/CBD_sf_td_blyp_avdz.inp_29174.0 /mnt/beegfs/tmpdir/qchem29174/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_blyp_avdz.inp_29174.0 /mnt/beegfs/tmpdir/qchem29174/ + 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 Sun Jan 24 15:43:16 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem29174// + 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-BLYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVDZ + There are 56 shells and 128 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) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-12 yielded 1596 shell pairs + There are 8396 function pairs ( 9496 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: B88 Correlation: LYP + 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 -155.2549321324 2.53e-02 + 2 -154.4526026441 3.55e-03 + 3 -154.2768266813 5.60e-03 + 4 -154.5790127760 2.70e-04 + 5 -154.5796338100 6.40e-05 + 6 -154.5796716141 1.02e-05 + 7 -154.5796728074 2.15e-06 + 8 -154.5796728689 7.29e-07 + 9 -154.5796728740 1.03e-07 + 10 -154.5796728742 1.31e-08 + 11 -154.5796728757 8.92e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 8.77s wall 9.00s + = 2.003481870 + SCF energy in the final basis set = -154.5796728757 + Total energy in the final basis set = -154.5796728757 + + 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 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) = -0.5856 + Total energy for state 1: -154.60119345 au + : 0.0065 + S( 2) --> S( 1) amplitude = 1.0000 alpha + + Excited state 2: excitation energy (eV) = 1.2422 + Total energy for state 2: -154.53402465 au + : 1.0035 + S( 2) --> S( 2) amplitude = 1.0000 alpha + + Excited state 3: excitation energy (eV) = 1.3419 + Total energy for state 3: -154.53035995 au + : 1.0035 + S( 1) --> S( 1) amplitude = 1.0000 alpha + + Excited state 4: excitation energy (eV) = 3.0002 + Total energy for state 4: -154.46941586 au + : 1.0035 + S( 2) --> V( 1) amplitude = 1.0000 alpha + + Excited state 5: excitation energy (eV) = 3.1696 + Total energy for state 5: -154.46319114 au + : 0.0104 + S( 1) --> S( 2) amplitude = 1.0000 alpha + + Excited state 6: excitation energy (eV) = 3.2701 + Total energy for state 6: -154.45949982 au + : 1.0034 + S( 2) --> V( 2) amplitude = 1.0000 alpha + + Excited state 7: excitation energy (eV) = 3.3776 + Total energy for state 7: -154.45554788 au + : 1.0034 + S( 2) --> V( 3) amplitude = 1.0000 alpha + + Excited state 8: excitation energy (eV) = 3.8302 + Total energy for state 8: -154.43891498 au + : 1.0064 + D( 13) --> S( 1) amplitude = 1.0000 + + Excited state 9: excitation energy (eV) = 3.8820 + Total energy for state 9: -154.43701324 au + : 1.0034 + S( 2) --> V( 4) amplitude = 1.0000 alpha + + Excited state 10: excitation energy (eV) = 4.5713 + Total energy for state 10: -154.41168210 au + : 1.0029 + S( 2) --> V( 5) amplitude = 1.0000 alpha + + Excited state 11: excitation energy (eV) = 4.7771 + Total energy for state 11: -154.40411804 au + : 1.0035 + S( 2) --> V( 6) amplitude = 1.0000 alpha + + Excited state 12: excitation energy (eV) = 4.8174 + Total energy for state 12: -154.40263747 au + : 1.0034 + S( 2) --> V( 7) amplitude = 1.0000 alpha + + Excited state 13: excitation energy (eV) = 4.8915 + Total energy for state 13: -154.39991265 au + : 1.0034 + S( 2) --> V( 8) amplitude = 1.0000 alpha + + Excited state 14: excitation energy (eV) = 4.9277 + Total energy for state 14: -154.39858235 au + : 1.0035 + S( 1) --> V( 1) amplitude = 1.0000 alpha + + Excited state 15: excitation energy (eV) = 4.9326 + Total energy for state 15: -154.39840325 au + : 1.0034 + S( 2) --> V( 9) amplitude = 1.0000 alpha + + Excited state 16: excitation energy (eV) = 5.1976 + Total energy for state 16: -154.38866632 au + : 1.0034 + S( 1) --> V( 2) amplitude = 1.0000 alpha + + Excited state 17: excitation energy (eV) = 5.3051 + Total energy for state 17: -154.38471438 au + : 1.0034 + S( 1) --> V( 3) amplitude = 1.0000 alpha + + Excited state 18: excitation energy (eV) = 5.4090 + Total energy for state 18: -154.38089535 au + : 1.0035 + S( 2) --> V( 10) amplitude = 1.0000 alpha + + Excited state 19: excitation energy (eV) = 5.4372 + Total energy for state 19: -154.37986086 au + : 1.0054 + D( 12) --> S( 1) amplitude = 1.0000 + + Excited state 20: excitation energy (eV) = 5.5416 + Total energy for state 20: -154.37602222 au + : 1.0012 + S( 2) --> V( 11) amplitude = 1.0000 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 0.11s + System time 0.00s + Wall time 0.23s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- + -9.945 -9.945 -9.944 -9.944 -0.803 -0.618 -0.552 -0.469 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.465 -0.355 -0.352 -0.342 -0.283 -0.191 -0.120 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + -0.011 -0.002 0.003 0.015 0.022 0.042 0.054 0.054 + 5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 5 B3u + 0.061 0.077 0.078 0.083 0.089 0.100 0.104 0.104 + 7 Ag 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag + 0.126 0.132 0.147 0.167 0.183 0.184 0.212 0.222 + 2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u + 0.256 0.259 0.269 0.270 0.290 0.296 0.324 0.327 + 3 B1u 7 B1g 8 B1g 9 B3u 9 B2u 10 Ag 3 B2g 4 B1u + 0.329 0.332 0.360 0.378 0.404 0.423 0.430 0.447 + 3 B3g 11 Ag 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u + 0.454 0.455 0.460 0.475 0.489 0.495 0.525 0.530 + 4 B3g 4 B2g 11 B2u 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u + 0.568 0.578 0.583 0.584 0.588 0.649 0.671 0.684 + 6 B1u 14 Ag 11 B1g 13 B3u 13 B2u 5 B2g 4 Au 12 B1g + 0.685 0.699 0.755 0.757 0.800 0.813 0.821 0.866 + 5 B3g 5 Au 13 B1g 14 B3u 6 B3g 6 B2g 14 B2u 14 B1g + 0.867 0.927 0.928 1.032 1.078 1.094 1.129 1.155 + 15 B2u 15 Ag 15 B3u 16 Ag 15 B1g 17 Ag 6 Au 7 B1u + 1.206 1.233 1.242 1.293 1.317 1.326 1.361 1.396 + 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g + 1.420 1.433 1.473 1.510 1.512 1.525 1.543 1.581 + 7 B2g 20 Ag 7 B3g 8 B2g 17 B1g 18 B3u 18 B2u 8 B3g + 1.611 1.653 1.711 1.804 1.807 1.839 1.865 1.889 + 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g + 1.900 1.926 2.012 2.031 2.128 2.264 2.338 2.355 + 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u + 2.357 2.360 2.380 2.522 2.623 3.090 3.177 3.242 + 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u + 4.013 + 23 B1g + + Beta MOs, Unrestricted + -- Occupied -- + -9.938 -9.938 -9.938 -9.938 -0.785 -0.599 -0.534 -0.462 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.453 -0.348 -0.342 -0.297 -0.275 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.142 -0.075 -0.010 -0.000 0.004 0.022 0.048 0.055 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au + 0.057 0.059 0.061 0.078 0.083 0.092 0.093 0.101 + 6 Ag 5 B3u 7 Ag 5 B2u 2 B2g 4 B1g 2 B3g 6 B3u + 0.105 0.107 0.140 0.140 0.146 0.172 0.184 0.190 + 6 B2u 8 Ag 7 B3u 2 Au 5 B1g 8 B3u 9 Ag 7 B2u + 0.222 0.229 0.260 0.263 0.272 0.276 0.292 0.296 + 6 B1g 8 B2u 3 B1u 7 B1g 9 B3u 8 B1g 9 B2u 10 Ag + 0.328 0.334 0.339 0.343 0.362 0.388 0.408 0.428 + 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g + 0.438 0.452 0.465 0.470 0.473 0.476 0.497 0.509 + 10 B2u 11 B3u 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g + 0.535 0.540 0.578 0.587 0.588 0.591 0.594 0.669 + 12 B2u 5 B1u 14 Ag 13 B3u 11 B1g 13 B2u 6 B1u 5 B2g + 0.684 0.690 0.702 0.716 0.759 0.766 0.824 0.826 + 4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u + 0.835 0.872 0.874 0.935 0.937 1.039 1.082 1.106 + 6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag + 1.155 1.181 1.224 1.239 1.246 1.305 1.330 1.333 + 6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 19 Ag 17 B3u + 1.376 1.401 1.444 1.451 1.495 1.524 1.537 1.553 + 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u + 1.570 1.605 1.628 1.655 1.722 1.811 1.813 1.850 + 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag + 1.871 1.917 1.939 1.944 2.017 2.054 2.142 2.268 + 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g + 2.360 2.361 2.362 2.365 2.396 2.534 2.629 3.106 + 21 B3u 21 B2u 23 Ag 9 Au 22 B2u 22 B3u 21 B1g 22 B1g + 3.197 3.258 4.031 + 23 B3u 23 B2u 23 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.570290 0.558802 + 2 C 0.570290 0.558802 + 3 C 0.570290 0.558802 + 4 C 0.570290 0.558802 + 5 H -0.570290 -0.058802 + 6 H -0.570290 -0.058802 + 7 H -0.570290 -0.058802 + 8 H -0.570290 -0.058802 + -------------------------------------------------------- + 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 -21.6327 XY -0.0000 YY -23.4198 + XZ 0.0000 YZ 0.0000 ZZ -27.2762 + 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 -141.8843 XXXY -0.0000 XXYY -35.9386 + XYYY -0.0000 YYYY -123.8514 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -33.6120 XYZZ 0.0000 YYZZ -31.0842 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.7242 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2415:43:262021SunJan2415:43:262021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@ + + Total job time: 9.56s(wall), 9.03s(cpu) + Sun Jan 24 15:43:26 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp b/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp new file mode 100644 index 0000000..fec321a --- /dev/null +++ b/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp @@ -0,0 +1,31 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.log b/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.log new file mode 100644 index 0000000..72930cf --- /dev/null +++ b/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.log @@ -0,0 +1,653 @@ + +Running Job 1 of 1 AVQZ/CBD_sf_td_blyp_avqz.inp +qchem AVQZ/CBD_sf_td_blyp_avqz.inp_30144.0 /mnt/beegfs/tmpdir/qchem30144/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_30144.0 /mnt/beegfs/tmpdir/qchem30144/ + 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 Sun Jan 24 16:02:24 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem30144// + 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-BLYP +$end + +$molecule +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4786832100 1.2700471500 -0.0000000000 + 2 C -1.4786832100 1.2700471500 0.0000000000 + 3 C 1.4786832100 -1.2700471500 -0.0000000000 + 4 C -1.4786832100 -1.2700471500 0.0000000000 + 5 H 2.9144823700 2.7099451800 -0.0000000000 + 6 H -2.9144823700 2.7099451800 0.0000000000 + 7 H 2.9144823700 -2.7099451800 -0.0000000000 + 8 H -2.9144823700 -2.7099451800 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 52.30311973 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVQZ + There are 136 shells and 504 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) 2.957366 + C ( 3) 2.540094 3.898473 + C ( 4) 3.898473 2.540094 2.957366 + H ( 5) 2.033427 4.623117 4.231059 5.927921 + H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 + H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 + H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 + H ( 7) + H ( 8) 5.828965 + + A cutoff of 1.0D-12 yielded 7720 shell pairs + There are 105568 function pairs ( 171016 Cartesian) + Smallest overlap matrix eigenvalue = 3.74E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000080 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: B88 Correlation: LYP + 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 -153.1263261335 8.91e-04 + 2 -153.5452156012 5.32e-04 + 3 -152.6417330622 1.65e-03 + 4 -153.5830367118 3.22e-04 + 5 -153.6071388724 8.57e-05 + 6 -153.6085508821 2.05e-05 + 7 -153.6087831473 1.18e-05 + 8 -153.6089051396 7.73e-06 + 9 -153.6091467025 7.15e-06 + 10 -153.6093710352 4.32e-06 + 11 -153.6093748332 1.04e-06 + 12 -153.6093755735 5.06e-07 + 13 -153.6093745503 8.19e-08 + 14 -153.6093633733 5.38e-08 + 15 -153.6093646240 4.90e-08 + 16 -153.6093759635 5.83e-09 + 17 -153.6093744945 1.05e-08 + 18 -153.6093763595 1.94e-09 + 19 -153.6093766246 1.09e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 379.13s wall 379.00s + = 2.186755313 + SCF energy in the final basis set = -153.6093766246 + Total energy in the final basis set = -153.6093766246 + + 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 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) = 0.8664 + Total energy for state 1: -153.57753874 au + : 2.1284 + S( 2) --> S( 1) amplitude = 1.0000 alpha + + Excited state 2: excitation energy (eV) = 0.8832 + Total energy for state 2: -153.57691930 au + : 1.1552 + S( 2) --> S( 2) amplitude = 1.0000 alpha + + Excited state 3: excitation energy (eV) = 1.0115 + Total energy for state 3: -153.57220622 au + : 1.1655 + S( 1) --> S( 1) amplitude = 1.0000 alpha + + Excited state 4: excitation energy (eV) = 1.0283 + Total energy for state 4: -153.57158678 au + : 0.1924 + S( 1) --> S( 2) amplitude = 1.0000 alpha + + Excited state 5: excitation energy (eV) = 1.3724 + Total energy for state 5: -153.55894301 au + : 1.1536 + S( 2) --> V( 1) amplitude = 1.0000 alpha + + Excited state 6: excitation energy (eV) = 1.3974 + Total energy for state 6: -153.55802252 au + : 1.1655 + D( 13) --> S( 1) amplitude = 1.0000 + + Excited state 7: excitation energy (eV) = 1.4143 + Total energy for state 7: -153.55740308 au + : 1.1868 + D( 13) --> S( 2) amplitude = 1.0000 + + Excited state 8: excitation energy (eV) = 1.4247 + Total energy for state 8: -153.55702032 au + : 2.1645 + D( 12) --> S( 1) amplitude = 1.0000 + + Excited state 9: excitation energy (eV) = 1.4415 + Total energy for state 9: -153.55640088 au + : 1.1914 + D( 12) --> S( 2) amplitude = 1.0000 + + Excited state 10: excitation energy (eV) = 1.4479 + Total energy for state 10: -153.55616547 au + : 2.1118 + S( 2) --> V( 2) amplitude = 1.0000 alpha + + Excited state 11: excitation energy (eV) = 1.5175 + Total energy for state 11: -153.55361049 au + : 1.1868 + S( 1) --> V( 1) amplitude = 1.0000 alpha + + Excited state 12: excitation energy (eV) = 1.5222 + Total energy for state 12: -153.55343618 au + : 2.1073 + D( 11) --> S( 1) amplitude = 1.0000 + + Excited state 13: excitation energy (eV) = 1.5391 + Total energy for state 13: -153.55281674 au + : 1.1342 + D( 11) --> S( 2) amplitude = 1.0000 + + Excited state 14: excitation energy (eV) = 1.5931 + Total energy for state 14: -153.55083295 au + : 1.1489 + S( 1) --> V( 2) amplitude = 1.0000 alpha + + Excited state 15: excitation energy (eV) = 1.7810 + Total energy for state 15: -153.54392583 au + : 2.1496 + S( 2) --> V( 3) amplitude = 1.0000 alpha + + Excited state 16: excitation energy (eV) = 1.9034 + Total energy for state 16: -153.53942679 au + : 0.1907 + D( 13) --> V( 1) amplitude = 1.0000 + + Excited state 17: excitation energy (eV) = 1.9261 + Total energy for state 17: -153.53859331 au + : 1.1868 + S( 1) --> V( 3) amplitude = 1.0000 alpha + + Excited state 18: excitation energy (eV) = 1.9307 + Total energy for state 18: -153.53842459 au + : 1.1898 + D( 12) --> V( 1) amplitude = 1.0000 + + Excited state 19: excitation energy (eV) = 1.9790 + Total energy for state 19: -153.53664925 au + : 1.1489 + D( 13) --> V( 2) amplitude = 1.0000 + + Excited state 20: excitation energy (eV) = 2.0045 + Total energy for state 20: -153.53571341 au + : 2.1386 + D( 10) --> S( 1) amplitude = 1.0000 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 1.88s + System time 0.00s + Wall time 2.23s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.095 -10.095 -10.095 -10.095 -0.560 -0.543 -0.521 -0.505 + 1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g + -0.288 -0.273 -0.255 -0.251 -0.250 -0.236 -0.231 + 3 Ag 3 B3u 3 B2u 4 Ag 1 B1u 1 B2g 3 B1g + -- Virtual -- + -0.222 -0.211 -0.208 -0.185 -0.155 -0.146 -0.129 -0.111 + 1 B3g 1 Au 4 B3u 4 B2u 4 B1g 5 Ag 5 B3u 5 B2u + -0.100 0.003 0.013 0.014 0.025 0.025 0.036 0.043 + 5 B1g 6 Ag 6 B3u 6 B2u 2 B1u 6 B1g 7 Ag 2 B2g + 0.045 0.045 0.046 0.049 0.061 0.080 0.089 0.092 + 2 B3g 7 B2u 7 B3u 8 Ag 2 Au 7 B1g 8 B3u 9 Ag + 0.097 0.102 0.109 0.138 0.143 0.144 0.145 0.147 + 8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 4 B1u 3 B3g 3 B2g + 0.158 0.163 0.163 0.167 0.190 0.190 0.197 0.200 + 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 11 B3u 11 Ag 5 B1u + 0.204 0.208 0.208 0.209 0.210 0.215 0.219 0.229 + 3 Au 4 B3g 12 Ag 4 B2g 10 B1g 12 B2u 11 B1g 12 B3u + 0.233 0.253 0.267 0.285 0.290 0.293 0.295 0.298 + 13 Ag 4 Au 14 Ag 6 B1u 5 Au 13 B2u 5 B2g 13 B3u + 0.299 0.299 0.313 0.325 0.331 0.332 0.336 0.366 + 5 B3g 12 B1g 6 B2g 15 Ag 14 B3u 13 B1g 6 B3g 14 B2u + 0.388 0.391 0.405 0.406 0.432 0.452 0.465 0.465 + 14 B1g 16 Ag 17 Ag 15 B2u 15 B3u 15 B1g 16 B2u 16 B3u + 0.465 0.485 0.493 0.494 0.496 0.499 0.500 0.514 + 18 Ag 16 B1g 7 B1u 6 Au 17 B2u 17 B3u 8 B1u 19 Ag + 0.518 0.530 0.540 0.544 0.550 0.551 0.556 0.558 + 18 B2u 18 B3u 19 B2u 7 B2g 20 Ag 19 B3u 7 B3g 9 B1u + 0.558 0.570 0.572 0.591 0.592 0.611 0.614 0.615 + 17 B1g 10 B1u 21 Ag 8 B3g 8 B2g 9 B2g 7 Au 22 Ag + 0.616 0.632 0.633 0.635 0.640 0.644 0.647 0.647 + 9 B3g 11 B1u 23 Ag 8 Au 20 B2u 18 B1g 20 B3u 10 B2g + 0.666 0.668 0.668 0.670 0.695 0.695 0.697 0.698 + 10 B3g 21 B3u 21 B2u 9 Au 22 B3u 10 Au 12 B1u 19 B1g + 0.698 0.707 0.726 0.730 0.738 0.746 0.746 0.757 + 24 Ag 23 B3u 22 B2u 20 B1g 21 B1g 25 Ag 11 B2g 11 B3g + 0.757 0.775 0.776 0.785 0.787 0.802 0.807 0.816 + 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 13 B1u + 0.817 0.833 0.841 0.849 0.864 0.877 0.879 0.906 + 25 B3u 23 B1g 27 Ag 25 B2u 11 Au 24 B1g 26 B3u 26 B2u + 0.922 0.932 0.952 0.955 0.961 0.974 0.978 1.019 + 28 Ag 12 Au 14 B1u 13 B2g 27 B2u 27 B3u 25 B1g 13 B3g + 1.032 1.074 1.084 1.103 1.115 1.115 1.120 1.127 + 26 B1g 13 Au 28 B3u 14 B2g 27 B1g 14 B3g 29 Ag 28 B2u + 1.199 1.210 1.243 1.243 1.251 1.253 1.265 1.279 + 30 Ag 15 B1u 29 B2u 29 B3u 15 B2g 28 B1g 15 B3g 30 B2u + 1.284 1.296 1.326 1.326 1.375 1.382 1.399 1.407 + 14 Au 30 B3u 29 B1g 31 Ag 15 Au 30 B1g 31 B3u 16 B1u + 1.410 1.415 1.425 1.429 1.448 1.448 1.466 1.466 + 32 Ag 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag 31 B1g 16 Au + 1.470 1.489 1.498 1.527 1.536 1.544 1.607 1.611 + 32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag 34 B3u 35 Ag + 1.620 1.622 1.642 1.679 1.687 1.708 1.710 1.730 + 17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au 36 Ag 35 B2u + 1.737 1.739 1.752 1.757 1.761 1.771 1.776 1.791 + 35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 36 B3u 37 Ag 35 B1g + 1.792 1.797 1.797 1.800 1.802 1.812 1.829 1.832 + 36 B2u 18 Au 38 Ag 37 B2u 20 B1u 37 B3u 19 B2g 38 B3u + 1.833 1.848 1.872 1.875 1.875 1.886 1.889 1.899 + 39 Ag 21 B1u 36 B1g 19 B3g 37 B1g 22 B1u 40 Ag 20 B2g + 1.906 1.908 1.915 1.927 1.931 1.950 1.976 1.979 + 38 B2u 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u + 1.980 1.984 2.003 2.013 2.014 2.024 2.033 2.042 + 39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g 44 Ag 23 B2g + 2.042 2.055 2.061 2.062 2.065 2.066 2.068 2.091 + 24 B1u 38 B1g 41 B3u 42 B3u 40 B2u 45 Ag 22 B3g 43 B3u + 2.093 2.097 2.100 2.102 2.111 2.118 2.120 2.142 + 23 B3g 25 B1u 39 B1g 21 Au 41 B2u 40 B1g 42 B2u 44 B3u + 2.147 2.165 2.170 2.171 2.175 2.187 2.188 2.199 + 24 B2g 46 Ag 22 Au 43 B2u 41 B1g 24 B3g 26 B1u 47 Ag + 2.200 2.203 2.213 2.231 2.238 2.246 2.254 2.268 + 44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u + 2.275 2.278 2.283 2.297 2.307 2.321 2.326 2.337 + 43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au + 2.348 2.357 2.359 2.370 2.384 2.387 2.393 2.396 + 26 Au 46 B2u 28 B1u 27 B2g 47 B2u 44 B1g 27 B3g 48 B3u + 2.406 2.435 2.440 2.448 2.458 2.484 2.515 2.552 + 45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 50 Ag + 2.552 2.582 2.590 2.601 2.603 2.607 2.621 2.642 + 29 B2g 28 B3g 27 Au 49 B2u 49 B3u 48 B1g 51 Ag 49 B1g + 2.654 2.654 2.691 2.748 2.768 2.802 2.819 2.825 + 50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au + 2.853 2.862 2.886 2.899 2.906 2.949 2.963 2.965 + 52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 52 B3u 52 B1g 53 Ag + 2.998 3.005 3.012 3.047 3.091 3.117 3.217 3.234 + 53 B3u 30 B3g 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u + 3.313 3.350 3.398 3.425 3.653 5.156 5.180 5.201 + 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g + 5.263 5.286 5.389 5.421 5.449 5.459 5.506 5.516 + 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 32 B3g 33 B1u + 5.522 5.538 5.545 5.549 5.554 5.554 5.588 5.592 + 58 Ag 57 B3u 56 B1g 32 B2g 58 B3u 57 B2u 59 Ag 58 B2u + 5.613 5.614 5.617 5.627 5.629 5.641 5.644 5.659 + 60 Ag 57 B1g 34 B1u 32 Au 33 B3g 33 B2g 59 B3u 35 B1u + 5.660 5.667 5.687 5.692 5.694 5.697 5.710 5.742 + 60 B3u 58 B1g 33 Au 59 B2u 61 Ag 34 B3g 34 B2g 60 B2u + 5.743 5.745 5.766 5.768 5.796 5.806 5.844 5.850 + 35 B2g 59 B1g 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 36 B1u + 5.863 5.904 5.921 5.927 5.931 5.934 5.939 5.973 + 61 B3u 63 Ag 62 B2u 36 B2g 36 B3g 35 Au 37 B1u 62 B3u + 5.984 5.991 5.994 6.017 6.017 6.026 6.027 6.030 + 61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 37 B3g 38 B2g 63 B3u + 6.037 6.049 6.054 6.059 6.071 6.072 6.083 6.086 + 36 Au 64 B3u 39 B1u 62 B1g 65 Ag 38 B3g 37 Au 39 B2g + 6.096 6.098 6.115 6.116 6.129 6.142 6.150 6.151 + 38 Au 40 B1u 64 B2u 66 Ag 65 B2u 63 B1g 39 B3g 40 B2g + 6.166 6.183 6.219 6.226 6.246 6.247 6.250 6.265 + 65 B3u 64 B1g 39 Au 66 B3u 67 Ag 65 B1g 40 B3g 41 B1u + 6.265 6.266 6.267 6.269 6.272 6.273 6.274 6.282 + 68 Ag 66 B2u 67 B3u 41 B2g 68 B3u 40 Au 67 B2u 66 B1g + 6.288 6.297 6.302 6.317 6.326 6.345 6.355 6.357 + 41 B3g 69 Ag 41 Au 67 B1g 68 B2u 42 B1u 69 B2u 70 Ag + 6.361 6.364 6.371 6.380 6.403 6.422 6.427 6.443 + 69 B3u 42 B2g 42 B3g 70 B2u 42 Au 68 B1g 43 B1u 70 B3u + 6.458 6.464 6.473 6.506 6.513 6.530 6.560 6.566 + 43 B2g 43 B3g 71 Ag 71 B3u 69 B1g 43 Au 70 B1g 71 B2u + 6.567 6.689 6.751 6.756 6.782 6.815 6.839 6.854 + 72 Ag 72 B3u 72 B2u 71 B1g 73 Ag 72 B1g 73 B3u 73 B2u + 7.007 7.225 7.271 7.275 7.308 7.676 7.735 7.745 + 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag + 7.747 7.796 7.816 7.823 7.901 8.048 8.061 8.061 + 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag + 8.062 8.072 8.079 8.087 8.131 8.133 8.174 8.193 + 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u + 8.227 8.251 8.260 8.269 8.280 8.300 8.301 8.332 + 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u + 8.384 8.863 8.868 8.877 8.996 19.889 20.015 20.163 + 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u + 20.274 + 80 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.085 -10.085 -10.085 -10.085 -0.528 -0.509 -0.487 -0.470 + 1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g + -0.286 -0.273 -0.259 -0.243 -0.239 + 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag + -- Virtual -- + -0.199 -0.198 -0.181 -0.178 -0.166 -0.154 -0.151 -0.140 + 4 B3u 1 B1u 1 B2g 4 B2u 1 B3g 5 Ag 1 Au 4 B1g + -0.126 -0.102 -0.087 0.002 0.011 0.012 0.023 0.032 + 5 B3u 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u + 0.035 0.045 0.046 0.047 0.048 0.053 0.061 0.078 + 7 Ag 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g + 0.091 0.092 0.097 0.099 0.109 0.138 0.141 0.143 + 8 B3u 9 Ag 8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 3 B3g + 0.147 0.148 0.155 0.160 0.163 0.164 0.191 0.192 + 3 B2g 4 B1u 10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u + 0.194 0.201 0.207 0.208 0.209 0.212 0.212 0.215 + 11 Ag 3 Au 5 B1u 10 B1g 12 Ag 12 B2u 4 B3g 4 B2g + 0.218 0.227 0.234 0.261 0.274 0.292 0.296 0.298 + 11 B1g 12 B3u 13 Ag 4 Au 14 Ag 5 Au 12 B1g 13 B2u + 0.300 0.302 0.302 0.304 0.331 0.332 0.332 0.335 + 6 B1u 5 B2g 13 B3u 5 B3g 13 B1g 6 B2g 15 Ag 14 B3u + 0.349 0.367 0.396 0.396 0.399 0.404 0.427 0.450 + 6 B3g 14 B2u 16 Ag 14 B1g 17 Ag 15 B2u 15 B3u 15 B1g + 0.464 0.467 0.467 0.482 0.499 0.499 0.501 0.509 + 18 Ag 16 B2u 16 B3u 16 B1g 17 B2u 7 B1u 17 B3u 8 B1u + 0.511 0.519 0.521 0.536 0.537 0.547 0.551 0.554 + 6 Au 18 B2u 19 Ag 19 B2u 18 B3u 7 B2g 19 B3u 20 Ag + 0.555 0.559 0.559 0.572 0.573 0.585 0.589 0.611 + 7 B3g 17 B1g 9 B1u 10 B1u 21 Ag 8 B3g 8 B2g 7 Au + 0.620 0.620 0.627 0.630 0.633 0.637 0.643 0.643 + 22 Ag 9 B2g 9 B3g 11 B1u 23 Ag 20 B2u 8 Au 18 B1g + 0.651 0.657 0.667 0.667 0.673 0.674 0.692 0.693 + 20 B3u 10 B2g 21 B2u 21 B3u 9 Au 10 B3g 19 B1g 24 Ag + 0.699 0.700 0.701 0.718 0.735 0.740 0.744 0.746 + 12 B1u 22 B3u 10 Au 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g + 0.747 0.760 0.762 0.774 0.777 0.784 0.797 0.809 + 25 Ag 11 B3g 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g + 0.813 0.819 0.824 0.835 0.847 0.855 0.870 0.880 + 22 B1g 25 B3u 13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u + 0.883 0.904 0.923 0.946 0.958 0.959 0.967 0.972 + 24 B1g 26 B2u 28 Ag 12 Au 14 B1u 27 B2u 13 B2g 27 B3u + 0.978 1.035 1.037 1.090 1.096 1.110 1.119 1.120 + 25 B1g 13 B3g 26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag + 1.125 1.136 1.194 1.244 1.244 1.248 1.257 1.272 + 27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 15 B1u 28 B1g 30 B2u + 1.289 1.292 1.293 1.305 1.329 1.335 1.386 1.395 + 15 B2g 30 B3u 14 Au 15 B3g 31 Ag 29 B1g 30 B1g 31 B3u + 1.401 1.407 1.407 1.408 1.418 1.423 1.445 1.446 + 16 B1u 32 Ag 15 Au 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag + 1.459 1.463 1.472 1.495 1.495 1.526 1.538 1.543 + 31 B1g 16 Au 32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag + 1.609 1.610 1.619 1.623 1.645 1.691 1.702 1.708 + 35 Ag 34 B3u 17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au + 1.723 1.728 1.735 1.750 1.759 1.761 1.765 1.776 + 36 Ag 35 B2u 35 B3u 34 B1g 18 B3g 19 B1u 18 B2g 36 B3u + 1.786 1.788 1.795 1.796 1.800 1.803 1.816 1.823 + 37 Ag 36 B2u 35 B1g 18 Au 38 Ag 37 B2u 37 B3u 20 B1u + 1.840 1.846 1.849 1.868 1.870 1.875 1.891 1.894 + 38 B3u 19 B2g 39 Ag 36 B1g 21 B1u 37 B1g 40 Ag 19 B3g + 1.916 1.919 1.920 1.931 1.941 1.952 1.960 1.980 + 22 B1u 41 Ag 38 B2u 20 B2g 21 B2g 42 Ag 20 B3g 19 Au + 2.000 2.003 2.005 2.009 2.010 2.023 2.028 2.039 + 39 B3u 21 B3g 39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g + 2.047 2.053 2.064 2.069 2.072 2.075 2.078 2.080 + 24 B1u 44 Ag 23 B2g 38 B1g 40 B2u 22 B3g 41 B3u 45 Ag + 2.083 2.096 2.113 2.118 2.119 2.124 2.128 2.131 + 42 B3u 43 B3u 23 B3g 25 B1u 39 B1g 21 Au 41 B2u 42 B2u + 2.136 2.154 2.154 2.169 2.174 2.194 2.194 2.196 + 40 B1g 24 B2g 44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g + 2.201 2.202 2.204 2.216 2.232 2.236 2.237 2.252 + 47 Ag 26 B1u 44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g + 2.256 2.267 2.273 2.281 2.282 2.287 2.289 2.320 + 45 B3u 45 B2u 26 B2g 46 B3u 43 B1g 48 Ag 24 Au 47 B3u + 2.328 2.342 2.368 2.369 2.370 2.380 2.383 2.388 + 26 B3g 25 Au 28 B1u 26 Au 46 B2u 44 B1g 27 B2g 47 B2u + 2.389 2.401 2.416 2.437 2.438 2.443 2.450 2.477 + 48 B3u 27 B3g 45 B1g 29 B1u 49 Ag 48 B2u 46 B1g 47 B1g + 2.525 2.545 2.551 2.568 2.604 2.607 2.608 2.609 + 28 B2g 29 B2g 50 Ag 28 B3g 49 B2u 51 Ag 49 B3u 27 Au + 2.609 2.637 2.642 2.664 2.681 2.748 2.787 2.794 + 48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u + 2.831 2.847 2.855 2.860 2.883 2.902 2.904 2.970 + 52 Ag 29 Au 50 B1g 52 B2u 30 B1u 30 B2g 51 B1g 53 Ag + 2.974 2.985 2.991 3.002 3.007 3.039 3.098 3.117 + 52 B3u 52 B1g 53 B3u 53 B2u 30 B3g 54 Ag 30 Au 54 B3u + 3.210 3.231 3.302 3.342 3.399 3.420 3.653 5.202 + 53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u + 5.226 5.247 5.277 5.333 5.404 5.450 5.487 5.495 + 31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag + 5.549 5.550 5.554 5.563 5.565 5.580 5.584 5.590 + 32 B3g 33 B1u 58 Ag 56 B1g 57 B3u 57 B2u 32 B2g 58 B3u + 5.627 5.629 5.647 5.651 5.663 5.666 5.669 5.683 + 58 B2u 59 Ag 60 Ag 57 B1g 34 B1u 32 Au 33 B3g 59 B3u + 5.690 5.695 5.699 5.700 5.713 5.733 5.734 5.737 + 33 B2g 35 B1u 58 B1g 60 B3u 61 Ag 33 Au 34 B3g 59 B2u + 5.748 5.773 5.775 5.787 5.803 5.806 5.817 5.843 + 34 B2g 60 B2u 35 B2g 59 B1g 60 B1g 35 B3g 62 Ag 34 Au + 5.866 5.891 5.898 5.940 5.952 5.964 5.978 5.979 + 61 B2u 61 B3u 36 B1u 63 Ag 62 B2u 35 Au 36 B3g 36 B2g + 5.997 6.003 6.018 6.036 6.038 6.058 6.060 6.066 + 37 B1u 62 B3u 61 B1g 64 Ag 38 B1u 63 B2u 63 B3u 37 B2g + 6.073 6.078 6.085 6.087 6.094 6.097 6.100 6.116 + 37 B3g 38 B2g 64 B3u 36 Au 62 B1g 39 B1u 65 Ag 38 B3g + 6.124 6.128 6.129 6.133 6.134 6.147 6.151 6.160 + 66 Ag 39 B2g 37 Au 64 B2u 38 Au 40 B1u 63 B1g 65 B2u + 6.174 6.194 6.195 6.206 6.230 6.230 6.232 6.234 + 65 B3u 40 B2g 39 B3g 64 B1g 67 Ag 41 B1u 40 B3g 66 B3u + 6.235 6.237 6.245 6.247 6.250 6.252 6.256 6.262 + 41 B2g 66 B2u 67 B3u 39 Au 40 Au 65 B1g 68 Ag 66 B1g + 6.273 6.277 6.312 6.316 6.320 6.320 6.333 6.335 + 68 B3u 67 B2u 42 B1u 41 B3g 69 Ag 67 B1g 42 B2g 68 B2u + 6.335 6.338 6.342 6.342 6.355 6.369 6.377 6.399 + 69 B3u 70 Ag 41 Au 42 B3g 69 B2u 70 B2u 42 Au 43 B1u + 6.403 6.436 6.443 6.462 6.464 6.502 6.508 6.521 + 68 B1g 43 B2g 43 B3g 70 B3u 71 Ag 69 B1g 71 B3u 43 Au + 6.556 6.579 6.579 6.699 6.763 6.765 6.768 6.833 + 71 B2u 70 B1g 72 Ag 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g + 6.836 6.851 7.011 7.165 7.209 7.213 7.246 7.624 + 73 B3u 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u + 7.683 7.693 7.695 7.744 7.764 7.771 7.850 8.000 + 44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u + 8.013 8.014 8.014 8.025 8.032 8.039 8.083 8.087 + 45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag + 8.128 8.148 8.182 8.207 8.214 8.224 8.237 8.255 + 77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au + 8.256 8.287 8.340 8.821 8.826 8.835 8.955 19.905 + 78 B3u 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag + 20.031 20.180 20.291 + 80 B2u 80 B3u 80 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.004589 0.710971 + 2 C 0.004589 0.710971 + 3 C 0.004589 0.710971 + 4 C 0.004589 0.710971 + 5 H -0.004589 -0.210971 + 6 H -0.004589 -0.210971 + 7 H -0.004589 -0.210971 + 8 H -0.004589 -0.210971 + -------------------------------------------------------- + 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 -33.4380 XY 0.0000 YY -32.8251 + XZ -0.0000 YZ -0.0000 ZZ -30.1991 + 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 -696.2983 XXXY 0.0000 XXYY -206.9608 + XYYY 0.0000 YYYY -553.8403 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -119.8371 XYZZ 0.0000 YYZZ -97.5748 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -40.3409 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2416:08:492021SunJan2416:08:492021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@ + + Total job time: 384.61s(wall), 383.60s(cpu) + Sun Jan 24 16:08:49 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/blyp/AVTZ/CBD_sf_td_blyp_avtz.inp b/SF-TDDFT/blyp/AVTZ/CBD_sf_td_blyp_avtz.inp new file mode 100644 index 0000000..f53bf99 --- /dev/null +++ b/SF-TDDFT/blyp/AVTZ/CBD_sf_td_blyp_avtz.inp @@ -0,0 +1,31 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/blyp/AVTZ/CBD_sf_td_blyp_avtz.log b/SF-TDDFT/blyp/AVTZ/CBD_sf_td_blyp_avtz.log new file mode 100644 index 0000000..545db9f --- /dev/null +++ b/SF-TDDFT/blyp/AVTZ/CBD_sf_td_blyp_avtz.log @@ -0,0 +1,530 @@ + +Running Job 1 of 1 AVTZ/CBD_sf_td_blyp_avtz.inp +qchem AVTZ/CBD_sf_td_blyp_avtz.inp_29651.0 /mnt/beegfs/tmpdir/qchem29651/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_blyp_avtz.inp_29651.0 /mnt/beegfs/tmpdir/qchem29651/ + 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 Sun Jan 24 15:51:50 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem29651// + 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-BLYP +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVTZ + There are 92 shells and 276 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-12 yielded 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.19E-06 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: B88 Correlation: LYP + 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 -155.2694751771 1.18e-02 + 2 -154.4884294461 1.79e-03 + 3 -154.2959518501 2.77e-03 + 4 -154.6237101011 1.74e-04 + 5 -154.6248449106 3.99e-05 + 6 -154.6249023355 6.53e-06 + 7 -154.6249043394 1.20e-06 + 8 -154.6249043980 4.08e-07 + 9 -154.6249044489 7.58e-08 + 10 -154.6249044202 1.46e-08 + 11 -154.6249044335 1.19e-09 + 12 -154.6249044334 4.61e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 44.01s wall 44.00s + = 2.003914411 + SCF energy in the final basis set = -154.6249044334 + Total energy in the final basis set = -154.6249044334 + + 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 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) = -0.5673 + Total energy for state 1: -154.64575345 au + : 0.0070 + S( 2) --> S( 1) amplitude = 1.0000 alpha + + Excited state 2: excitation energy (eV) = 1.2573 + Total energy for state 2: -154.57870059 au + : 1.0039 + S( 2) --> S( 2) amplitude = 1.0000 alpha + + Excited state 3: excitation energy (eV) = 1.3593 + Total energy for state 3: -154.57495075 au + : 1.0039 + S( 1) --> S( 1) amplitude = 1.0000 alpha + + Excited state 4: excitation energy (eV) = 2.9783 + Total energy for state 4: -154.51545423 au + : 1.0039 + S( 2) --> V( 1) amplitude = 1.0000 alpha + + Excited state 5: excitation energy (eV) = 3.1839 + Total energy for state 5: -154.50789789 au + : 0.0112 + S( 1) --> S( 2) amplitude = 1.0000 alpha + + Excited state 6: excitation energy (eV) = 3.2472 + Total energy for state 6: -154.50557124 au + : 1.0039 + S( 2) --> V( 2) amplitude = 1.0000 alpha + + Excited state 7: excitation energy (eV) = 3.3454 + Total energy for state 7: -154.50196465 au + : 1.0039 + S( 2) --> V( 3) amplitude = 1.0000 alpha + + Excited state 8: excitation energy (eV) = 3.8269 + Total energy for state 8: -154.48426706 au + : 1.0038 + S( 2) --> V( 4) amplitude = 1.0000 alpha + + Excited state 9: excitation energy (eV) = 3.8462 + Total energy for state 9: -154.48355947 au + : 1.0069 + D( 13) --> S( 1) amplitude = 1.0000 + + Excited state 10: excitation energy (eV) = 4.3154 + Total energy for state 10: -154.46631499 au + : 1.0034 + S( 2) --> V( 5) amplitude = 1.0000 alpha + + Excited state 11: excitation energy (eV) = 4.6175 + Total energy for state 11: -154.45521548 au + : 1.0038 + S( 2) --> V( 6) amplitude = 1.0000 alpha + + Excited state 12: excitation energy (eV) = 4.7084 + Total energy for state 12: -154.45187329 au + : 1.0039 + S( 2) --> V( 7) amplitude = 1.0000 alpha + + Excited state 13: excitation energy (eV) = 4.7265 + Total energy for state 13: -154.45121046 au + : 1.0038 + S( 2) --> V( 8) amplitude = 1.0000 alpha + + Excited state 14: excitation energy (eV) = 4.7625 + Total energy for state 14: -154.44988655 au + : 1.0039 + S( 2) --> V( 9) amplitude = 1.0000 alpha + + Excited state 15: excitation energy (eV) = 4.9049 + Total energy for state 15: -154.44465153 au + : 1.0039 + S( 1) --> V( 1) amplitude = 1.0000 alpha + + Excited state 16: excitation energy (eV) = 5.0749 + Total energy for state 16: -154.43840601 au + : 1.0039 + S( 2) --> V( 10) amplitude = 1.0000 alpha + + Excited state 17: excitation energy (eV) = 5.1739 + Total energy for state 17: -154.43476853 au + : 1.0039 + S( 1) --> V( 2) amplitude = 1.0000 alpha + + Excited state 18: excitation energy (eV) = 5.1816 + Total energy for state 18: -154.43448491 au + : 1.0020 + S( 2) --> V( 11) amplitude = 1.0000 alpha + + Excited state 19: excitation energy (eV) = 5.2720 + Total energy for state 19: -154.43116195 au + : 1.0039 + S( 1) --> V( 3) amplitude = 1.0000 alpha + + Excited state 20: excitation energy (eV) = 5.3505 + Total energy for state 20: -154.42827676 au + : 1.0039 + S( 2) --> V( 12) amplitude = 1.0000 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 0.53s + System time 0.00s + Wall time 0.72s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- + -9.931 -9.931 -9.930 -9.930 -0.800 -0.617 -0.551 -0.470 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.465 -0.355 -0.352 -0.342 -0.283 -0.192 -0.121 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + -0.012 -0.003 0.001 0.014 0.019 0.033 0.047 0.048 + 5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 5 B3u + 0.052 0.064 0.065 0.068 0.074 0.080 0.085 0.090 + 7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u + 0.105 0.112 0.132 0.148 0.154 0.158 0.179 0.180 + 2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u 6 B1g 8 B2u + 0.190 0.208 0.217 0.227 0.232 0.235 0.238 0.240 + 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 4 B1u 8 B1g 3 B2g + 0.243 0.247 0.270 0.289 0.292 0.296 0.300 0.331 + 11 Ag 3 B3g 10 B3u 4 B3g 3 Au 12 Ag 4 B2g 13 Ag + 0.339 0.347 0.356 0.361 0.364 0.365 0.388 0.388 + 10 B2u 9 B1g 11 B3u 5 B1u 12 B3u 11 B2u 10 B1g 12 B2u + 0.398 0.407 0.411 0.412 0.423 0.454 0.460 0.464 + 14 Ag 4 Au 13 B2u 13 B3u 6 B1u 5 B2g 5 Au 11 B1g + 0.470 0.502 0.513 0.545 0.549 0.564 0.602 0.604 + 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 6 B2g + 0.607 0.609 0.610 0.616 0.638 0.676 0.684 0.701 + 15 B3u 15 B2u 6 B3g 14 B1g 17 Ag 16 B3u 6 Au 7 B1u + 0.706 0.721 0.723 0.772 0.775 0.776 0.777 0.781 + 15 B1g 8 B1u 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 16 B1g + 0.793 0.796 0.833 0.845 0.845 0.862 0.880 0.887 + 17 B2u 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g 18 B3u 18 B2u + 0.900 0.928 0.929 0.930 0.944 0.954 0.981 0.995 + 17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 18 B1g + 1.001 1.016 1.020 1.021 1.029 1.046 1.066 1.071 + 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g + 1.097 1.118 1.143 1.157 1.167 1.197 1.216 1.222 + 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag + 1.226 1.248 1.272 1.318 1.330 1.333 1.337 1.345 + 9 Au 22 B2u 23 B2u 25 Ag 12 B1u 23 B3u 10 Au 11 B3g + 1.358 1.444 1.464 1.469 1.493 1.497 1.549 1.556 + 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u + 1.566 1.577 1.600 1.622 1.633 1.637 1.675 1.688 + 25 B3u 12 B2g 27 Ag 14 B1u 23 B1g 12 B3g 24 B1g 26 B3u + 1.701 1.717 1.731 1.746 1.758 1.810 1.830 1.831 + 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 26 B1g 27 B2u + 1.854 1.879 1.903 1.963 1.979 1.990 2.058 2.079 + 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u + 2.083 2.126 2.151 2.154 2.289 2.366 2.414 2.551 + 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g + 2.602 2.638 2.666 2.679 2.738 2.762 2.774 2.808 + 31 Ag 30 B3u 15 B2g 30 B1g 32 Ag 16 B1u 15 B3g 17 B1u + 2.813 2.830 2.844 2.920 2.926 2.935 2.952 3.047 + 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g + 3.059 3.103 3.117 3.120 3.136 3.152 3.177 3.179 + 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u + 3.204 3.213 3.255 3.305 3.345 3.352 3.381 3.391 + 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u + 3.395 3.454 3.455 3.476 3.492 3.540 3.570 3.577 + 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 35 B2u 17 Au + 3.610 3.643 3.649 3.651 3.680 3.688 3.750 3.753 + 36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u + 3.770 3.802 3.822 3.853 3.904 3.924 3.945 3.964 + 35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u + 4.047 4.083 4.156 4.163 4.194 4.197 4.219 4.220 + 36 B1g 39 B3u 40 B3u 39 B2u 37 B1g 20 Au 21 B2g 40 B2u + 4.254 4.373 4.444 4.467 4.512 4.623 4.638 4.647 + 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g + 4.651 4.660 4.736 4.754 4.765 4.827 4.932 5.025 + 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u + 5.061 5.113 5.224 5.244 5.273 5.290 5.372 5.566 + 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag + 5.624 5.636 5.739 5.922 5.956 6.268 6.472 6.487 + 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g + 7.161 13.873 16.037 16.439 16.473 + 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + + Beta MOs, Unrestricted + -- Occupied -- + -9.924 -9.924 -9.924 -9.924 -0.782 -0.597 -0.534 -0.463 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.453 -0.349 -0.342 -0.298 -0.276 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.142 -0.075 -0.012 -0.002 0.002 0.020 0.038 0.049 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.052 0.053 0.054 0.066 0.069 0.076 0.076 0.082 + 7 Ag 5 B3u 1 Au 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag + 0.085 0.090 0.117 0.119 0.131 0.151 0.156 0.163 + 6 B3u 6 B2u 2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u + 0.184 0.186 0.192 0.208 0.219 0.231 0.233 0.242 + 8 B2u 6 B1g 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 8 B1g + 0.245 0.245 0.246 0.253 0.274 0.299 0.299 0.304 + 3 B2g 4 B1u 11 Ag 3 B3g 10 B3u 4 B3g 12 Ag 3 Au + 0.306 0.331 0.342 0.353 0.355 0.370 0.371 0.373 + 4 B2g 13 Ag 10 B2u 9 B1g 11 B3u 5 B1u 12 B3u 11 B2u + 0.393 0.395 0.398 0.413 0.415 0.416 0.433 0.463 + 12 B2u 10 B1g 14 Ag 4 Au 13 B3u 13 B2u 6 B1u 5 Au + 0.465 0.474 0.480 0.502 0.514 0.548 0.551 0.566 + 5 B2g 11 B1g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u + 0.604 0.609 0.612 0.615 0.623 0.627 0.645 0.678 + 16 Ag 15 B3u 15 B2u 6 B2g 14 B1g 6 B3g 17 Ag 16 B3u + 0.698 0.713 0.717 0.727 0.734 0.778 0.780 0.781 + 6 Au 15 B1g 7 B1u 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g + 0.781 0.787 0.797 0.803 0.841 0.853 0.857 0.872 + 18 Ag 16 B1g 17 B2u 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g + 0.893 0.899 0.909 0.930 0.937 0.939 0.948 0.969 + 18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au + 0.983 0.995 1.004 1.023 1.024 1.036 1.044 1.056 + 22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g + 1.077 1.081 1.099 1.121 1.159 1.162 1.171 1.206 + 10 B3g 10 B2g 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u + 1.222 1.229 1.239 1.255 1.278 1.324 1.339 1.341 + 21 B1g 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 12 B1u + 1.350 1.373 1.383 1.450 1.473 1.485 1.505 1.510 + 10 Au 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u + 1.569 1.573 1.583 1.595 1.604 1.645 1.648 1.655 + 25 B2u 11 Au 25 B3u 12 B2g 27 Ag 14 B1u 23 B1g 12 B3g + 1.688 1.691 1.721 1.737 1.737 1.762 1.766 1.824 + 24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u + 1.844 1.845 1.869 1.886 1.923 1.970 1.996 1.997 + 26 B1g 27 B2u 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u + 2.079 2.088 2.115 2.128 2.162 2.163 2.315 2.398 + 13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u + 2.428 2.559 2.609 2.656 2.691 2.705 2.753 2.788 + 30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u + 2.815 2.822 2.832 2.848 2.885 2.934 2.942 2.955 + 15 B3g 31 B3u 17 B1u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u + 2.970 3.073 3.075 3.120 3.135 3.143 3.145 3.180 + 34 Ag 32 B2u 16 B2g 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g + 3.187 3.201 3.234 3.238 3.280 3.328 3.360 3.363 + 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag + 3.399 3.403 3.421 3.476 3.483 3.502 3.523 3.555 + 34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag + 3.582 3.590 3.624 3.658 3.671 3.672 3.702 3.725 + 35 B2u 17 Au 36 B3u 39 Ag 36 B2u 19 B3g 34 B1g 20 B2g + 3.755 3.759 3.799 3.823 3.825 3.859 3.937 3.940 + 37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au + 3.972 3.977 4.065 4.090 4.167 4.179 4.203 4.223 + 19 Au 38 B2u 36 B1g 39 B3u 40 B3u 39 B2u 37 B1g 40 B2u + 4.232 4.237 4.262 4.380 4.450 4.490 4.519 4.627 + 20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag + 4.646 4.654 4.661 4.676 4.737 4.755 4.791 4.833 + 21 Au 39 B1g 22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g + 4.937 5.030 5.079 5.130 5.236 5.249 5.275 5.294 + 43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g + 5.377 5.569 5.632 5.638 5.761 5.927 5.958 6.272 + 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u + 6.475 6.493 7.166 13.885 16.048 16.451 16.485 + 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.445173 0.524279 + 2 C -0.445173 0.524279 + 3 C -0.445173 0.524279 + 4 C -0.445173 0.524279 + 5 H 0.445173 -0.024279 + 6 H 0.445173 -0.024279 + 7 H 0.445173 -0.024279 + 8 H 0.445173 -0.024279 + -------------------------------------------------------- + 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 -21.5287 XY -0.0000 YY -23.2895 + XZ 0.0000 YZ -0.0000 ZZ -27.3509 + 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 -140.1406 XXXY -0.0000 XXYY -35.9266 + XYYY -0.0000 YYYY -121.9253 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -33.6727 XYZZ -0.0000 YYZZ -31.0397 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.3067 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2415:52:352021SunJan2415:52:352021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@ + + Total job time: 45.61s(wall), 45.06s(cpu) + Sun Jan 24 15:52:35 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/blyp/q_chem b/SF-TDDFT/blyp/q_chem new file mode 100755 index 0000000..ce5edca --- /dev/null +++ b/SF-TDDFT/blyp/q_chem @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name=cbutadiene +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem + +#g09 cbutadiene_opt.com + +qchem 6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp 6-31+G_d/CBD_sf_td_blyp_6_31G_d.log + +