diff --git a/SF-TDDFT/B2PLYP/6-31+G_d/CBD_sf_td_B2PLYP_6_31G_d.inp b/SF-TDDFT/B2PLYP/6-31+G_d/CBD_sf_td_B2PLYP_6_31G_d.inp new file mode 100644 index 0000000..42727bd --- /dev/null +++ b/SF-TDDFT/B2PLYP/6-31+G_d/CBD_sf_td_B2PLYP_6_31G_d.inp @@ -0,0 +1,31 @@ +$comment +SF-B2PLYP +$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 +$rem +JOBTYPE = sp +METHOD = B2PLYP +BASIS = 6-31+G* +PURECART = 1111 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/B2PLYP/6-31+G_d/CBD_sf_td_B2PLYP_6_31G_d.log b/SF-TDDFT/B2PLYP/6-31+G_d/CBD_sf_td_B2PLYP_6_31G_d.log new file mode 100644 index 0000000..63110eb --- /dev/null +++ b/SF-TDDFT/B2PLYP/6-31+G_d/CBD_sf_td_B2PLYP_6_31G_d.log @@ -0,0 +1,293 @@ + +Running Job 1 of 1 CBD_sf_td_B2PLYP_6_31G_d.inp +qchem CBD_sf_td_B2PLYP_6_31G_d.inp_40427.0 /mnt/beegfs/tmpdir/qchem40427/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_6_31G_d.inp_40427.0 /mnt/beegfs/tmpdir/qchem40427/ + 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 Tue Mar 2 16:28:05 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem40427// + 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-B2PLYP +$end + +$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 = B2PLYP +BASIS = 6-31+G* +PURECART = 1111 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 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: 0.5300 Hartree-Fock + 0.4700 B88 + Correlation: 0.7300 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 -155.3814731929 4.08e-02 + 2 -154.2644890159 2.55e-03 + 3 -154.2829903729 1.58e-03 + 4 -154.2917706304 3.05e-04 + 5 -154.2921521364 3.53e-05 + 6 -154.2921623474 1.37e-05 + 7 -154.2921642743 2.99e-06 + 8 -154.2921643676 4.64e-07 + 9 -154.2921643696 9.52e-08 + 10 -154.2921643700 1.82e-08 + 11 -154.2921643696 2.70e-09 + 12 -154.2921643698 3.10e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 4.00s + = 2.008564739 + SCF energy in the final basis set = -154.2921643698 + Total energy in the final basis set = -154.2921643698 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 8 0.007489 0.001555 + 2 0 8 0.001621 0.000350 + 3 0 8 0.003349 0.002984 + 4 1 7 0.000461 0.000327 + 5 3 5 0.001214 0.001067 + 6 4 4 0.000456 0.000413 + 7 5 3 0.000093 0.000084 + 8 7 1 0.000015 0.000012 + 9 7 1 0.000005 0.000002 + 10 8 0 0.000004 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.9319 + Total energy for state 1: -154.32640924 au + : 0.0307 + S( 1) --> S( 2) amplitude = 0.1569 alpha + S( 2) --> S( 1) amplitude = 0.9704 alpha + + Excited state 2: excitation energy (eV) = 0.6056 + Total energy for state 2: -154.26990847 au + : 2.0173 + S( 1) --> S( 1) amplitude = 0.6749 alpha + S( 2) --> S( 2) amplitude = 0.7008 alpha + S( 2) --> V( 12) amplitude = 0.1934 alpha + + Excited state 3: excitation energy (eV) = 1.8951 + Total energy for state 3: -154.22252250 au + : 0.0247 + S( 1) --> S( 1) amplitude = 0.7205 alpha + S( 2) --> S( 2) amplitude = -0.6771 alpha + + Excited state 4: excitation energy (eV) = 3.5301 + Total energy for state 4: -154.16243623 au + : 0.0441 + S( 1) --> S( 2) amplitude = 0.9462 alpha + S( 1) --> V( 12) amplitude = 0.2327 alpha + S( 2) --> S( 1) amplitude = -0.1873 alpha + + Excited state 5: excitation energy (eV) = 4.0590 + Total energy for state 5: -154.14299816 au + : 1.0113 + S( 2) --> V( 1) amplitude = 0.9863 alpha + + Excited state 6: excitation energy (eV) = 4.0865 + Total energy for state 6: -154.14198974 au + : 1.0116 + S( 2) --> V( 2) amplitude = 0.9525 alpha + S( 2) --> V( 8) amplitude = 0.1545 alpha + S( 2) --> V( 17) amplitude = -0.1822 alpha + + Excited state 7: excitation energy (eV) = 4.2914 + Total energy for state 7: -154.13445698 au + : 1.0118 + S( 2) --> V( 3) amplitude = 0.9873 alpha + + Excited state 8: excitation energy (eV) = 4.5927 + Total energy for state 8: -154.12338423 au + : 1.0204 + D( 13) --> S( 1) amplitude = 0.9682 + S( 2) --> V( 2) amplitude = -0.1567 alpha + + --------------------------------------------------- + Setting up for CIS(D) + SETman timing summary (seconds) + CPU time 3.27s + System time 0.00s + Wall time 3.94s + Algorithm is semi-direct + Memory given = 190 MB Disk given = -1 MB +not enough memory +not enough disk diff --git a/SF-TDDFT/B2PLYP/6-31+G_d/q_chem b/SF-TDDFT/B2PLYP/6-31+G_d/q_chem new file mode 100644 index 0000000..34372b3 --- /dev/null +++ b/SF-TDDFT/B2PLYP/6-31+G_d/q_chem @@ -0,0 +1,6 @@ +#!/bin/bash +#SBATCH --job-name=SF-B2PLYP +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem +qchem CBD_sf_td_B2PLYP_6_31G_d.inp CBD_sf_td_B2PLYP_6_31G_d.log diff --git a/SF-TDDFT/B2PLYP/6-31+G_d/slurm-1155010.out b/SF-TDDFT/B2PLYP/6-31+G_d/slurm-1155010.out new file mode 100644 index 0000000..58a8ed5 --- /dev/null +++ b/SF-TDDFT/B2PLYP/6-31+G_d/slurm-1155010.out @@ -0,0 +1,50 @@ +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/SF-TDDFT/B2PLYP/6-31+G_d +input file: CBD_sf_td_B2PLYP_6_31G_d.inp +output file: CBD_sf_td_B2PLYP_6_31G_d.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: qchem40427 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem40427 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem40427 +workdir0: /mnt/beegfs/tmpdir/qchem40427 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40427/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +/share/apps/common/q-chem/5.2.1/bin/qchem : ligne 124 : 40437 Exception en point flottant ${QCPROG_S} ${inp} ${scr} +remove work dirs /mnt/beegfs/tmpdir/qchem40427.0 -- /mnt/beegfs/tmpdir/qchem40427.-1 +rm -rf /mnt/beegfs/tmpdir/qchem40427 diff --git a/SF-TDDFT/B2PLYP/AVDZ/CBD_sf_td_B2PLYP_avdz.inp b/SF-TDDFT/B2PLYP/AVDZ/CBD_sf_td_B2PLYP_avdz.inp new file mode 100644 index 0000000..31da4a8 --- /dev/null +++ b/SF-TDDFT/B2PLYP/AVDZ/CBD_sf_td_B2PLYP_avdz.inp @@ -0,0 +1,30 @@ +$comment +SF-B2PLYP +$end + +$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 = B2PLYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/B2PLYP/AVDZ/CBD_sf_td_B2PLYP_avdz.log b/SF-TDDFT/B2PLYP/AVDZ/CBD_sf_td_B2PLYP_avdz.log new file mode 100644 index 0000000..da80b87 --- /dev/null +++ b/SF-TDDFT/B2PLYP/AVDZ/CBD_sf_td_B2PLYP_avdz.log @@ -0,0 +1,287 @@ + +Running Job 1 of 1 CBD_sf_td_B2PLYP_avdz.inp +qchem CBD_sf_td_B2PLYP_avdz.inp_40855.0 /mnt/beegfs/tmpdir/qchem40855/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avdz.inp_40855.0 /mnt/beegfs/tmpdir/qchem40855/ + 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 Tue Mar 2 16:28:16 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem40855// + 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-B2PLYP +$end + +$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 = B2PLYP +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 = 8 +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: 0.5300 Hartree-Fock + 0.4700 B88 + Correlation: 0.7300 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 -155.4214770981 2.64e-02 + 2 -154.2685030934 1.90e-03 + 3 -154.2885084929 1.34e-03 + 4 -154.3047385604 1.84e-04 + 5 -154.3051066064 2.23e-05 + 6 -154.3051163278 9.05e-06 + 7 -154.3051185109 2.03e-06 + 8 -154.3051186221 3.33e-07 + 9 -154.3051186234 6.60e-08 + 10 -154.3051186227 1.21e-08 + 11 -154.3051186228 1.74e-09 + 12 -154.3051186245 3.27e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 10.79s wall 11.00s + = 2.009100425 + SCF energy in the final basis set = -154.3051186245 + Total energy in the final basis set = -154.3051186245 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 8 0.005369 0.001188 + 2 0 8 0.001133 0.000258 + 3 0 8 0.002412 0.002160 + 4 1 7 0.000307 0.000239 + 5 3 5 0.000097 0.000047 + 6 5 3 0.000514 0.000484 + 7 5 3 0.000126 0.000118 + 8 7 1 0.000021 0.000019 + 9 7 1 0.000005 0.000003 + 10 8 0 0.000003 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.9336 + Total energy for state 1: -154.33942962 au + : 0.0309 + S( 1) --> S( 2) amplitude = 0.1550 alpha + S( 2) --> S( 1) amplitude = 0.9715 alpha + + Excited state 2: excitation energy (eV) = 0.5977 + Total energy for state 2: -154.28315379 au + : 2.0187 + S( 1) --> S( 1) amplitude = 0.6744 alpha + S( 2) --> S( 2) amplitude = 0.7013 alpha + S( 2) --> V( 14) amplitude = -0.1910 alpha + + Excited state 3: excitation energy (eV) = 1.8544 + Total energy for state 3: -154.23696986 au + : 0.0271 + S( 1) --> S( 1) amplitude = 0.7214 alpha + S( 2) --> S( 2) amplitude = -0.6745 alpha + + Excited state 4: excitation energy (eV) = 3.5218 + Total energy for state 4: -154.17569565 au + : 0.0443 + S( 1) --> S( 2) amplitude = 0.9459 alpha + S( 1) --> V( 14) amplitude = -0.2314 alpha + S( 2) --> S( 1) amplitude = -0.1846 alpha + + Excited state 5: excitation energy (eV) = 3.5730 + Total energy for state 5: -154.17381239 au + : 1.0108 + S( 2) --> V( 1) amplitude = 0.9787 alpha + S( 2) --> V( 16) amplitude = 0.1889 alpha + + Excited state 6: excitation energy (eV) = 3.8891 + Total energy for state 6: -154.16219743 au + : 1.0112 + S( 2) --> V( 2) amplitude = 0.9328 alpha + S( 2) --> V( 7) amplitude = -0.2924 alpha + + Excited state 7: excitation energy (eV) = 4.0011 + Total energy for state 7: -154.15808092 au + : 1.0114 + S( 2) --> V( 3) amplitude = 0.9642 alpha + S( 2) --> V( 9) amplitude = -0.2229 alpha + + Excited state 8: excitation energy (eV) = 4.4764 + Total energy for state 8: -154.14061452 au + : 1.0217 + D( 13) --> S( 1) amplitude = 0.9700 + + --------------------------------------------------- + Setting up for CIS(D) + SETman timing summary (seconds) + CPU time 20.90s + System time 0.00s + Wall time 22.04s + Algorithm is semi-direct + Memory given = 190 MB Disk given = -1 MB +not enough memory +not enough disk diff --git a/SF-TDDFT/B2PLYP/AVDZ/q_chem b/SF-TDDFT/B2PLYP/AVDZ/q_chem new file mode 100644 index 0000000..c26a6cc --- /dev/null +++ b/SF-TDDFT/B2PLYP/AVDZ/q_chem @@ -0,0 +1,6 @@ +#!/bin/bash +#SBATCH --job-name=SF-B2PLYP +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem +qchem CBD_sf_td_B2PLYP_avdz.inp CBD_sf_td_B2PLYP_avdz.log diff --git a/SF-TDDFT/B2PLYP/AVDZ/slurm-1155011.out b/SF-TDDFT/B2PLYP/AVDZ/slurm-1155011.out new file mode 100644 index 0000000..482e113 --- /dev/null +++ b/SF-TDDFT/B2PLYP/AVDZ/slurm-1155011.out @@ -0,0 +1,50 @@ +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/SF-TDDFT/B2PLYP/AVDZ +input file: CBD_sf_td_B2PLYP_avdz.inp +output file: CBD_sf_td_B2PLYP_avdz.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: qchem40855 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem40855 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem40855 +workdir0: /mnt/beegfs/tmpdir/qchem40855 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40855/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +/share/apps/common/q-chem/5.2.1/bin/qchem : ligne 124 : 40865 Exception en point flottant ${QCPROG_S} ${inp} ${scr} +remove work dirs /mnt/beegfs/tmpdir/qchem40855.0 -- /mnt/beegfs/tmpdir/qchem40855.-1 +rm -rf /mnt/beegfs/tmpdir/qchem40855 diff --git a/SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.inp b/SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.inp new file mode 100644 index 0000000..56a1c9c --- /dev/null +++ b/SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.inp @@ -0,0 +1,30 @@ +$comment +SF-B2PLYP +$end + +$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 = B2PLYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.inp_41787.0 b/SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.inp_41787.0 new file mode 100644 index 0000000..15a839d --- /dev/null +++ b/SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.inp_41787.0 @@ -0,0 +1,30 @@ +$comment +SF-B2PLYP +$end + +$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 = B2PLYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.log b/SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.log new file mode 100644 index 0000000..5387a43 --- /dev/null +++ b/SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.log @@ -0,0 +1,187 @@ + +Running Job 1 of 1 CBD_sf_td_B2PLYP_avqz.inp +qchem CBD_sf_td_B2PLYP_avqz.inp_41787.0 /mnt/beegfs/tmpdir/qchem41787/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avqz.inp_41787.0 /mnt/beegfs/tmpdir/qchem41787/ + 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 Tue Mar 2 16:39:04 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem41787// + 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-B2PLYP +$end + +$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 = B2PLYP +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 = 8 +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-pVQZ + There are 136 shells and 504 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 214 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 9126 shell pairs + There are 126486 function pairs ( 204852 Cartesian) + Smallest overlap matrix eigenvalue = 6.08E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 1.349E-10 + + 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: 0.5300 Hartree-Fock + 0.4700 B88 + Correlation: 0.7300 LYP + Using SG-1 standard quadrature grid diff --git a/SF-TDDFT/B2PLYP/AVQZ/q_chem b/SF-TDDFT/B2PLYP/AVQZ/q_chem new file mode 100644 index 0000000..599c5a8 --- /dev/null +++ b/SF-TDDFT/B2PLYP/AVQZ/q_chem @@ -0,0 +1,6 @@ +#!/bin/bash +#SBATCH --job-name=SF-B2PLYP +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem +qchem CBD_sf_td_B2PLYP_avqz.inp CBD_sf_td_B2PLYP_avqz.log diff --git a/SF-TDDFT/B2PLYP/AVQZ/slurm-1155013.out b/SF-TDDFT/B2PLYP/AVQZ/slurm-1155013.out new file mode 100644 index 0000000..e3a5bab --- /dev/null +++ b/SF-TDDFT/B2PLYP/AVQZ/slurm-1155013.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/SF-TDDFT/B2PLYP/AVQZ +input file: CBD_sf_td_B2PLYP_avqz.inp +output file: CBD_sf_td_B2PLYP_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: qchem41787 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem41787 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem41787 +workdir0: /mnt/beegfs/tmpdir/qchem41787 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem41787/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE diff --git a/SF-TDDFT/B2PLYP/AVTZ/CBD_sf_td_B2PLYP_avtz.inp b/SF-TDDFT/B2PLYP/AVTZ/CBD_sf_td_B2PLYP_avtz.inp new file mode 100644 index 0000000..348984c --- /dev/null +++ b/SF-TDDFT/B2PLYP/AVTZ/CBD_sf_td_B2PLYP_avtz.inp @@ -0,0 +1,30 @@ +$comment +SF-B2PLYP +$end + +$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 = B2PLYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/B2PLYP/AVTZ/CBD_sf_td_B2PLYP_avtz.log b/SF-TDDFT/B2PLYP/AVTZ/CBD_sf_td_B2PLYP_avtz.log new file mode 100644 index 0000000..55c3949 --- /dev/null +++ b/SF-TDDFT/B2PLYP/AVTZ/CBD_sf_td_B2PLYP_avtz.log @@ -0,0 +1,298 @@ + +Running Job 1 of 1 CBD_sf_td_B2PLYP_avtz.inp +qchem CBD_sf_td_B2PLYP_avtz.inp_41287.0 /mnt/beegfs/tmpdir/qchem41287/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avtz.inp_41287.0 /mnt/beegfs/tmpdir/qchem41287/ + 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 Tue Mar 2 16:28:54 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem41287// + 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-B2PLYP +$end + +$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 = B2PLYP +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 = 8 +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: 0.5300 Hartree-Fock + 0.4700 B88 + Correlation: 0.7300 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 -155.4281645362 1.23e-02 + 2 -154.3043781371 9.46e-04 + 3 -154.3248601667 6.80e-04 + 4 -154.3430366459 9.61e-05 + 5 -154.3434630172 1.19e-05 + 6 -154.3434735104 4.59e-06 + 7 -154.3434758541 1.22e-06 + 8 -154.3434761190 2.25e-07 + 9 -154.3434761163 4.58e-08 + 10 -154.3434761345 8.30e-09 + 11 -154.3434760433 5.47e-09 + 12 -154.3434760834 1.44e-09 + 13 -154.3434761158 2.03e-09 + 14 -154.3434761079 2.15e-09 + 15 -154.3434760193 5.30e-09 + 16 -154.3434761102 1.80e-09 + 17 -154.3434760657 1.14e-09 + 18 -154.3434761221 1.68e-09 + 19 -154.3434761064 1.92e-09 + 20 -154.3434761230 1.82e-09 + 21 -154.3434760938 3.69e-09 + 22 -154.3434760611 3.74e-09 + 23 -154.3434761068 9.00e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 178.07s wall 178.00s + = 2.009803844 + SCF energy in the final basis set = -154.3434761068 + Total energy in the final basis set = -154.3434761068 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 8 0.003544 0.000818 + 2 0 8 0.000764 0.000173 + 3 0 8 0.001632 0.001454 + 4 1 7 0.000212 0.000165 + 5 4 4 0.000066 0.000032 + 6 5 3 0.000346 0.000326 + 7 6 2 0.000109 0.000102 + 8 7 1 0.000020 0.000016 + 9 7 1 0.000006 0.000003 + 10 8 0 0.000004 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.9095 + Total energy for state 1: -154.37689836 au + : 0.0318 + S( 1) --> V( 1) amplitude = 0.1533 alpha + S( 2) --> S( 1) amplitude = 0.9713 alpha + + Excited state 2: excitation energy (eV) = 0.6151 + Total energy for state 2: -154.32087200 au + : 2.0200 + S( 1) --> S( 1) amplitude = 0.6729 alpha + S( 2) --> V( 1) amplitude = 0.6972 alpha + S( 2) --> V( 13) amplitude = -0.2017 alpha + + Excited state 3: excitation energy (eV) = 1.8664 + Total energy for state 3: -154.27488853 au + : 0.0284 + S( 1) --> S( 1) amplitude = 0.7223 alpha + S( 2) --> V( 1) amplitude = -0.6694 alpha + + Excited state 4: excitation energy (eV) = 3.5387 + Total energy for state 4: -154.21343069 au + : 0.0454 + S( 1) --> V( 1) amplitude = 0.9393 alpha + S( 1) --> V( 13) amplitude = -0.2478 alpha + S( 2) --> S( 1) amplitude = -0.1845 alpha + + Excited state 5: excitation energy (eV) = 3.5563 + Total energy for state 5: -154.21278552 au + : 1.0114 + S( 2) --> S( 2) amplitude = 0.9689 alpha + S( 2) --> V( 14) amplitude = 0.2319 alpha + + Excited state 6: excitation energy (eV) = 3.8773 + Total energy for state 6: -154.20098793 au + : 1.0118 + S( 2) --> V( 2) amplitude = 0.9192 alpha + S( 2) --> V( 7) amplitude = 0.3292 alpha + + Excited state 7: excitation energy (eV) = 3.9797 + Total energy for state 7: -154.19722641 au + : 1.0120 + S( 2) --> V( 3) amplitude = 0.9511 alpha + S( 2) --> V( 9) amplitude = 0.2742 alpha + + Excited state 8: excitation energy (eV) = 4.4768 + Total energy for state 8: -154.17895559 au + : 1.0226 + D( 13) --> S( 1) amplitude = 0.9687 + + --------------------------------------------------- + Setting up for CIS(D) + SETman timing summary (seconds) + CPU time 423.78s + System time 0.00s + Wall time 425.66s + Algorithm is semi-direct + Memory given = 190 MB Disk given = -1 MB +not enough memory +not enough disk diff --git a/SF-TDDFT/B2PLYP/AVTZ/q_chem b/SF-TDDFT/B2PLYP/AVTZ/q_chem new file mode 100644 index 0000000..c3db176 --- /dev/null +++ b/SF-TDDFT/B2PLYP/AVTZ/q_chem @@ -0,0 +1,6 @@ +#!/bin/bash +#SBATCH --job-name=SF-B2PLYP +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem +qchem CBD_sf_td_B2PLYP_avtz.inp CBD_sf_td_B2PLYP_avtz.log diff --git a/SF-TDDFT/B2PLYP/AVTZ/slurm-1155012.out b/SF-TDDFT/B2PLYP/AVTZ/slurm-1155012.out new file mode 100644 index 0000000..143c64e --- /dev/null +++ b/SF-TDDFT/B2PLYP/AVTZ/slurm-1155012.out @@ -0,0 +1,50 @@ +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/SF-TDDFT/B2PLYP/AVTZ +input file: CBD_sf_td_B2PLYP_avtz.inp +output file: CBD_sf_td_B2PLYP_avtz.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: qchem41287 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem41287 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem41287 +workdir0: /mnt/beegfs/tmpdir/qchem41287 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem41287/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +/share/apps/common/q-chem/5.2.1/bin/qchem : ligne 124 : 41297 Exception en point flottant ${QCPROG_S} ${inp} ${scr} +remove work dirs /mnt/beegfs/tmpdir/qchem41287.0 -- /mnt/beegfs/tmpdir/qchem41287.-1 +rm -rf /mnt/beegfs/tmpdir/qchem41287 diff --git a/SF-TDDFT/M11/6-31+G_d/CBD_sf_td_M11_6_31G_d.inp b/SF-TDDFT/M11/6-31+G_d/CBD_sf_td_M11_6_31G_d.inp new file mode 100644 index 0000000..e801709 --- /dev/null +++ b/SF-TDDFT/M11/6-31+G_d/CBD_sf_td_M11_6_31G_d.inp @@ -0,0 +1,31 @@ +$comment +SF-M11 +$end + +$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 = M11 +BASIS = 6-31+G* +PURECART = 1111 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/M11/6-31+G_d/CBD_sf_td_M11_6_31G_d.log b/SF-TDDFT/M11/6-31+G_d/CBD_sf_td_M11_6_31G_d.log new file mode 100644 index 0000000..8043e15 --- /dev/null +++ b/SF-TDDFT/M11/6-31+G_d/CBD_sf_td_M11_6_31G_d.log @@ -0,0 +1,398 @@ + +Running Job 1 of 1 CBD_sf_td_M11_6_31G_d.inp +qchem CBD_sf_td_M11_6_31G_d.inp_37342.0 /mnt/beegfs/tmpdir/qchem37342/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_6_31G_d.inp_37342.0 /mnt/beegfs/tmpdir/qchem37342/ + 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 Tue Mar 2 12:01:37 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem37342// + 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-M11 +$end + +$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 = M11 +BASIS = 6-31+G* +PURECART = 1111 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 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: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF + Correlation: 1.0000 M11 + Using SG-3 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 -155.7457383296 4.01e-02 + 2 -154.5004172976 2.19e-03 + 3 -154.5173729511 1.07e-03 + 4 -154.5212110863 2.64e-04 + 5 -154.5215152595 2.35e-05 + 6 -154.5215199763 5.28e-06 + 7 -154.5215202199 1.28e-06 + 8 -154.5215202357 2.89e-07 + 9 -154.5215202362 4.78e-08 + 10 -154.5215202367 9.59e-09 + 11 -154.5215202366 1.63e-09 + 12 -154.5215202364 2.23e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 32.64s wall 32.00s + = 2.003904706 + SCF energy in the final basis set = -154.5215202364 + Total energy in the final basis set = -154.5215202364 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 8 0.008152 0.001665 + 2 0 8 0.002271 0.000397 + 3 0 8 0.003745 0.003098 + 4 0 8 0.001050 0.000841 + 5 2 6 0.000288 0.000191 + 6 3 5 0.000103 0.000066 + 7 6 2 0.000052 0.000043 + 8 6 2 0.000020 0.000015 + 9 7 1 0.000008 0.000004 + 10 8 0 0.000005 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.6026 + Total energy for state 1: -154.58041405 au + : 0.0247 + S( 2) --> S( 1) amplitude = 0.9586 alpha + S( 2) --> V( 7) amplitude = -0.2136 alpha + + Excited state 2: excitation energy (eV) = -0.0363 + Total energy for state 2: -154.52285323 au + : 2.0082 + S( 1) --> S( 1) amplitude = 0.6777 alpha + S( 1) --> V( 7) amplitude = -0.1661 alpha + S( 2) --> V( 2) amplitude = -0.6414 alpha + S( 2) --> V( 11) amplitude = 0.3140 alpha + + Excited state 3: excitation energy (eV) = 1.0842 + Total energy for state 3: -154.48167625 au + : 0.0185 + S( 1) --> S( 1) amplitude = 0.6977 alpha + S( 2) --> V( 2) amplitude = 0.6557 alpha + S( 2) --> V( 11) amplitude = -0.2461 alpha + + Excited state 4: excitation energy (eV) = 2.6893 + Total energy for state 4: -154.42269129 au + : 0.0416 + S( 1) --> V( 2) amplitude = -0.8871 alpha + S( 1) --> V( 11) amplitude = 0.4074 alpha + S( 2) --> S( 1) amplitude = -0.1782 alpha + + Excited state 5: excitation energy (eV) = 3.1350 + Total energy for state 5: -154.40631103 au + : 1.0088 + S( 2) --> V( 3) amplitude = 0.9822 alpha + + Excited state 6: excitation energy (eV) = 3.1969 + Total energy for state 6: -154.40403484 au + : 1.0099 + S( 2) --> S( 2) amplitude = 0.9825 alpha + + Excited state 7: excitation energy (eV) = 3.2044 + Total energy for state 7: -154.40375907 au + : 1.0068 + S( 2) --> V( 1) amplitude = 0.9565 alpha + S( 2) --> V( 17) amplitude = 0.1842 alpha + + Excited state 8: excitation energy (eV) = 3.6370 + Total energy for state 8: -154.38786437 au + : 1.0067 + S( 2) --> V( 5) amplitude = 0.9964 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 6.28s + System time 0.00s + Wall time 6.80s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.463 -10.463 -10.463 -10.462 -1.033 -0.826 -0.752 -0.651 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.646 -0.516 -0.512 -0.510 -0.429 -0.322 -0.238 + 2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.033 0.039 0.044 0.052 0.097 0.100 0.105 0.116 + 4 B3u 4 B2u 5 Ag 3 B1g 6 Ag 2 B1u 1 Au 5 B3u + 0.120 0.122 0.137 0.144 0.166 0.189 0.215 0.222 + 2 B2g 5 B2u 2 B3g 7 Ag 4 B1g 2 Au 6 B3u 6 B2u + 0.237 0.253 0.279 0.318 0.338 0.351 0.415 0.416 + 7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 7 B1g 8 B2u + 0.658 0.680 0.752 0.755 0.761 0.779 0.783 0.823 + 9 Ag 8 B1g 3 B1u 9 B3u 3 B2g 10 Ag 3 B3g 3 Au + 0.856 0.915 0.934 0.956 0.999 1.035 1.085 1.119 + 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag + 1.144 1.282 1.311 1.370 1.384 1.462 1.612 1.670 + 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g + 1.712 1.734 1.839 1.985 2.106 2.112 2.171 2.331 + 12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au + 2.389 2.486 2.529 2.581 2.643 2.723 2.823 3.052 + 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g + 3.099 + 15 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.454 -10.454 -10.454 -10.453 -1.006 -0.791 -0.722 -0.639 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.627 -0.498 -0.492 -0.420 -0.413 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.032 0.020 0.021 0.022 0.025 0.041 0.064 0.077 + 1 B2g 4 B2u 4 B3u 1 B3g 5 Ag 3 B1g 2 B1u 6 Ag + 0.091 0.094 0.101 0.106 0.119 0.132 0.152 0.194 + 2 B2g 1 Au 5 B3u 5 B2u 2 B3g 7 Ag 4 B1g 6 B3u + 0.200 0.230 0.241 0.247 0.270 0.309 0.337 0.344 + 6 B2u 5 B1g 7 B3u 2 Au 8 Ag 6 B1g 7 B2u 8 B3u + 0.411 0.414 0.661 0.684 0.750 0.775 0.796 0.808 + 7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g + 0.834 0.842 0.870 0.920 0.922 0.950 0.984 1.017 + 3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u + 1.090 1.109 1.150 1.279 1.286 1.365 1.407 1.490 + 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u + 1.633 1.693 1.704 1.719 1.833 2.015 2.108 2.135 + 4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g + 2.201 2.367 2.419 2.459 2.531 2.552 2.647 2.763 + 15 Ag 4 Au 5 B3g 14 B3u 14 B2u 5 Au 15 B3u 13 B1g + 2.801 2.962 3.082 + 15 B2u 14 B1g 15 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.212026 0.530103 + 2 C -0.212026 0.530103 + 3 C -0.212026 0.530103 + 4 C -0.212026 0.530103 + 5 H 0.212026 -0.030103 + 6 H 0.212026 -0.030103 + 7 H 0.212026 -0.030103 + 8 H 0.212026 -0.030103 + -------------------------------------------------------- + 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 -20.5830 XY -0.0000 YY -22.4523 + XZ -0.0000 YZ 0.0000 ZZ -27.5481 + 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 -134.1871 XXXY 0.0000 XXYY -32.3946 + XYYY 0.0000 YYYY -116.9177 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -32.9491 XYZZ -0.0000 YYZZ -30.3412 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -36.2160 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\TueMar212:02:172021TueMar212:02:172021\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: 39.80s(wall), 39.03s(cpu) + Tue Mar 2 12:02:17 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/M11/6-31+G_d/q_chem b/SF-TDDFT/M11/6-31+G_d/q_chem new file mode 100644 index 0000000..36adc2e --- /dev/null +++ b/SF-TDDFT/M11/6-31+G_d/q_chem @@ -0,0 +1,6 @@ +#!/bin/bash +#SBATCH --job-name=SF-M11 +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem +qchem CBD_sf_td_M11_6_31G_d.inp CBD_sf_td_M11_6_31G_d.log diff --git a/SF-TDDFT/M11/6-31+G_d/slurm-1154992.out b/SF-TDDFT/M11/6-31+G_d/slurm-1154992.out new file mode 100644 index 0000000..3fdccf6 --- /dev/null +++ b/SF-TDDFT/M11/6-31+G_d/slurm-1154992.out @@ -0,0 +1,49 @@ +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/SF-TDDFT/M11/6-31+G_d +input file: CBD_sf_td_M11_6_31G_d.inp +output file: CBD_sf_td_M11_6_31G_d.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: qchem37342 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem37342 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem37342 +workdir0: /mnt/beegfs/tmpdir/qchem37342 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem37342/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem37342.0 -- /mnt/beegfs/tmpdir/qchem37342.-1 +rm -rf /mnt/beegfs/tmpdir/qchem37342 diff --git a/SF-TDDFT/M11/AVDZ/CBD_sf_td_M11_avdz.inp b/SF-TDDFT/M11/AVDZ/CBD_sf_td_M11_avdz.inp new file mode 100644 index 0000000..b68123e --- /dev/null +++ b/SF-TDDFT/M11/AVDZ/CBD_sf_td_M11_avdz.inp @@ -0,0 +1,30 @@ +$comment +SF-M11 +$end + +$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 = M11 +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/M11/AVDZ/CBD_sf_td_M11_avdz.log b/SF-TDDFT/M11/AVDZ/CBD_sf_td_M11_avdz.log new file mode 100644 index 0000000..7a8f1f8 --- /dev/null +++ b/SF-TDDFT/M11/AVDZ/CBD_sf_td_M11_avdz.log @@ -0,0 +1,421 @@ + +Running Job 1 of 1 CBD_sf_td_M11_avdz.inp +qchem CBD_sf_td_M11_avdz.inp_37772.0 /mnt/beegfs/tmpdir/qchem37772/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avdz.inp_37772.0 /mnt/beegfs/tmpdir/qchem37772/ + 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 Tue Mar 2 12:02:22 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem37772// + 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-M11 +$end + +$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 = M11 +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 = 8 +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: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF + Correlation: 1.0000 M11 + Using SG-3 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 -155.8153765377 2.59e-02 + 2 -154.5097018255 1.62e-03 + 3 -154.5299682276 9.05e-04 + 4 -154.5369447414 1.67e-04 + 5 -154.5372792561 1.44e-05 + 6 -154.5372838297 3.50e-06 + 7 -154.5372841040 7.80e-07 + 8 -154.5372841181 1.85e-07 + 9 -154.5372841192 3.30e-08 + 10 -154.5372841188 7.02e-09 + 11 -154.5372841180 1.38e-09 + 12 -154.5372841189 4.84e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 67.63s wall 68.00s + = 2.004626835 + SCF energy in the final basis set = -154.5372841189 + Total energy in the final basis set = -154.5372841189 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 8 0.006262 0.001280 + 2 0 8 0.001745 0.000358 + 3 0 8 0.002616 0.002162 + 4 0 8 0.000789 0.000657 + 5 2 6 0.000198 0.000152 + 6 4 4 0.000063 0.000032 + 7 6 2 0.000029 0.000021 + 8 6 2 0.000013 0.000008 + 9 7 1 0.000005 0.000002 + 10 8 0 0.000004 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.5796 + Total energy for state 1: -154.59533393 au + : 0.0252 + S( 2) --> S( 1) amplitude = 0.9564 alpha + S( 2) --> V( 7) amplitude = 0.2196 alpha + + Excited state 2: excitation energy (eV) = -0.0338 + Total energy for state 2: -154.53852683 au + : 2.0104 + S( 1) --> S( 1) amplitude = 0.6749 alpha + S( 1) --> V( 7) amplitude = 0.1685 alpha + S( 2) --> V( 4) amplitude = 0.5962 alpha + S( 2) --> V( 12) amplitude = 0.3930 alpha + + Excited state 3: excitation energy (eV) = 1.0604 + Total energy for state 3: -154.49831632 au + : 0.0227 + S( 1) --> S( 1) amplitude = 0.6967 alpha + S( 1) --> V( 7) amplitude = 0.1517 alpha + S( 2) --> V( 4) amplitude = -0.6182 alpha + S( 2) --> V( 12) amplitude = -0.3248 alpha + + Excited state 4: excitation energy (eV) = 2.3504 + Total energy for state 4: -154.45090994 au + : 1.0076 + S( 2) --> S( 2) amplitude = 0.9708 alpha + S( 2) --> V( 17) amplitude = -0.2148 alpha + + Excited state 5: excitation energy (eV) = 2.6876 + Total energy for state 5: -154.43851652 au + : 0.0436 + S( 1) --> V( 4) amplitude = 0.8271 alpha + S( 1) --> V( 12) amplitude = 0.5154 alpha + S( 2) --> S( 1) amplitude = -0.1788 alpha + + Excited state 6: excitation energy (eV) = 2.8023 + Total energy for state 6: -154.43430018 au + : 1.0093 + S( 2) --> V( 1) amplitude = 0.9584 alpha + S( 2) --> V( 8) amplitude = -0.1928 alpha + S( 2) --> V( 13) amplitude = 0.1745 alpha + + Excited state 7: excitation energy (eV) = 2.9361 + Total energy for state 7: -154.42938346 au + : 1.0067 + S( 2) --> V( 2) amplitude = 0.9458 alpha + S( 2) --> V( 9) amplitude = 0.2001 alpha + S( 2) --> V( 14) amplitude = -0.1969 alpha + + Excited state 8: excitation energy (eV) = 3.3102 + Total energy for state 8: -154.41563587 au + : 1.0074 + S( 2) --> V( 5) amplitude = 0.9963 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 44.42s + System time 0.00s + Wall time 45.44s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.466 -10.466 -10.465 -10.465 -1.034 -0.826 -0.751 -0.651 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.646 -0.514 -0.513 -0.510 -0.427 -0.323 -0.239 + 2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.001 0.006 0.009 0.024 0.076 0.081 0.086 0.089 + 5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 5 B3u 5 B2u + 0.098 0.098 0.098 0.111 0.124 0.127 0.128 0.141 + 1 Au 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 5 B1g + 0.150 0.160 0.204 0.216 0.230 0.257 0.289 0.303 + 8 Ag 2 Au 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 7 B1g + 0.306 0.343 0.350 0.366 0.372 0.376 0.403 0.405 + 8 B2u 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 11 Ag 3 B2g + 0.411 0.424 0.443 0.462 0.472 0.508 0.511 0.512 + 3 B3g 4 B1u 10 B3u 3 Au 12 Ag 10 B2u 9 B1g 11 B3u + 0.531 0.556 0.557 0.557 0.560 0.597 0.605 0.611 + 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g 12 B2u 5 B1u + 0.634 0.650 0.669 0.672 0.699 0.737 0.752 0.757 + 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 12 B1g 4 Au + 0.767 0.783 0.851 0.861 0.914 0.923 0.938 0.965 + 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u + 0.984 1.032 1.042 1.161 1.161 1.195 1.229 1.298 + 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u + 1.344 1.356 1.363 1.419 1.433 1.473 1.487 1.509 + 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 17 B2u 19 Ag 16 B1g + 1.566 1.572 1.613 1.615 1.640 1.661 1.673 1.735 + 7 B2g 20 Ag 17 B1g 7 B3g 18 B3u 8 B2g 18 B2u 8 B3g + 1.761 1.804 1.847 1.952 1.957 1.972 2.010 2.027 + 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g + 2.043 2.063 2.142 2.165 2.263 2.389 2.477 2.489 + 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u + 2.502 2.505 2.526 2.660 2.765 3.223 3.327 3.391 + 21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u + 4.140 + 23 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.456 -10.456 -10.456 -10.456 -1.008 -0.792 -0.722 -0.637 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.625 -0.497 -0.493 -0.423 -0.412 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.033 -0.023 -0.012 -0.008 0.013 0.016 0.044 0.054 + 1 B2g 5 Ag 4 B2u 4 B3u 3 B1g 1 B3g 2 B1u 6 Ag + 0.067 0.073 0.075 0.076 0.080 0.089 0.117 0.118 + 2 B2g 5 B2u 5 B3u 1 Au 7 Ag 2 B3g 6 B2u 6 B3u + 0.118 0.129 0.132 0.173 0.197 0.218 0.221 0.248 + 4 B1g 5 B1g 8 Ag 7 B3u 7 B2u 8 B3u 2 Au 9 Ag + 0.254 0.296 0.301 0.342 0.342 0.361 0.366 0.370 + 6 B1g 7 B1g 8 B2u 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag + 0.400 0.405 0.410 0.442 0.445 0.464 0.468 0.508 + 3 B2g 3 B3g 11 Ag 10 B3u 4 B1u 3 Au 12 Ag 10 B2u + 0.510 0.510 0.528 0.552 0.566 0.570 0.570 0.597 + 11 B3u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 10 B1g + 0.609 0.621 0.629 0.650 0.663 0.664 0.739 0.753 + 12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 12 B1g + 0.755 0.759 0.783 0.800 0.845 0.857 0.930 0.949 + 5 B2g 4 Au 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B3g + 0.955 0.957 0.972 1.025 1.046 1.151 1.152 1.206 + 15 B2u 6 B2g 14 B1g 15 B3u 15 Ag 15 B1g 16 Ag 17 Ag + 1.259 1.316 1.333 1.344 1.361 1.419 1.440 1.470 + 6 Au 7 B1u 16 B3u 16 B2u 8 B1u 18 Ag 17 B3u 19 Ag + 1.481 1.495 1.570 1.574 1.608 1.622 1.664 1.677 + 17 B2u 16 B1g 20 Ag 7 B2g 17 B1g 7 B3g 18 B3u 8 B2g + 1.693 1.745 1.753 1.777 1.843 1.930 1.931 1.968 + 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 19 B2u 18 B1g 21 Ag + 1.993 2.038 2.074 2.083 2.127 2.184 2.268 2.373 + 20 B3u 19 B1g 9 B2g 8 Au 20 B2u 9 B3g 22 Ag 20 B1g + 2.469 2.471 2.477 2.495 2.501 2.631 2.730 3.197 + 21 B2u 23 Ag 21 B3u 22 B2u 9 Au 22 B3u 21 B1g 22 B1g + 3.312 3.359 4.111 + 23 B3u 23 B2u 23 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.234301 0.558283 + 2 C 0.234301 0.558283 + 3 C 0.234301 0.558283 + 4 C 0.234301 0.558283 + 5 H -0.234301 -0.058283 + 6 H -0.234301 -0.058283 + 7 H -0.234301 -0.058283 + 8 H -0.234301 -0.058283 + -------------------------------------------------------- + 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 -20.5801 XY -0.0000 YY -22.5266 + XZ 0.0000 YZ 0.0000 ZZ -27.4200 + 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 -134.5524 XXXY -0.0000 XXYY -31.8199 + XYYY -0.0000 YYYY -117.3018 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -32.4371 XYZZ -0.0000 YYZZ -29.8376 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.2723 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar212:04:162021TueMar212:04:162021\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: 113.74s(wall), 112.20s(cpu) + Tue Mar 2 12:04:16 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/M11/AVDZ/q_chem b/SF-TDDFT/M11/AVDZ/q_chem new file mode 100644 index 0000000..5763087 --- /dev/null +++ b/SF-TDDFT/M11/AVDZ/q_chem @@ -0,0 +1,6 @@ +#!/bin/bash +#SBATCH --job-name=SF-M11 +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem +qchem CBD_sf_td_M11_avdz.inp CBD_sf_td_M11_avdz.log diff --git a/SF-TDDFT/M11/AVDZ/slurm-1154993.out b/SF-TDDFT/M11/AVDZ/slurm-1154993.out new file mode 100644 index 0000000..cac5bb2 --- /dev/null +++ b/SF-TDDFT/M11/AVDZ/slurm-1154993.out @@ -0,0 +1,49 @@ +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/SF-TDDFT/M11/AVDZ +input file: CBD_sf_td_M11_avdz.inp +output file: CBD_sf_td_M11_avdz.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: qchem37772 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem37772 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem37772 +workdir0: /mnt/beegfs/tmpdir/qchem37772 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem37772/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem37772.0 -- /mnt/beegfs/tmpdir/qchem37772.-1 +rm -rf /mnt/beegfs/tmpdir/qchem37772 diff --git a/SF-TDDFT/M11/AVQZ/CBD_sf_td_M11_avqz.inp b/SF-TDDFT/M11/AVQZ/CBD_sf_td_M11_avqz.inp new file mode 100644 index 0000000..0ba3ed9 --- /dev/null +++ b/SF-TDDFT/M11/AVQZ/CBD_sf_td_M11_avqz.inp @@ -0,0 +1,30 @@ +$comment +SF-M11 +$end + +$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 = M11 +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/M11/AVQZ/CBD_sf_td_M11_avqz.log b/SF-TDDFT/M11/AVQZ/CBD_sf_td_M11_avqz.log new file mode 100644 index 0000000..108b3a2 --- /dev/null +++ b/SF-TDDFT/M11/AVQZ/CBD_sf_td_M11_avqz.log @@ -0,0 +1,613 @@ + +Running Job 1 of 1 CBD_sf_td_M11_avqz.inp +qchem CBD_sf_td_M11_avqz.inp_38802.0 /mnt/beegfs/tmpdir/qchem38802/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avqz.inp_38802.0 /mnt/beegfs/tmpdir/qchem38802/ + 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 Tue Mar 2 12:40:09 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem38802// + 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-M11 +$end + +$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 = M11 +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 = 8 +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-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) 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 9126 shell pairs + There are 126486 function pairs ( 204852 Cartesian) + Smallest overlap matrix eigenvalue = 6.08E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 1.349E-10 + + 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: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF + Correlation: 1.0000 M11 + Using SG-3 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 -155.8239030007 6.70e-03 + 2 -154.5593992016 6.58e-04 + 3 -154.5863554178 3.18e-04 + 4 -154.5967285837 9.07e-05 + 5 -154.5976388785 9.01e-06 + 6 -154.5976511298 2.00e-06 + 7 -154.5976520231 5.39e-07 + 8 -154.5976520947 1.18e-07 + 9 -154.5976521042 3.38e-08 + 10 -154.5976521014 6.16e-09 + 11 -154.5976521038 1.45e-09 + 12 -154.5976521010 4.03e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 1781.17s wall 1784.00s + = 2.004955572 + SCF energy in the final basis set = -154.5976521010 + Total energy in the final basis set = -154.5976521010 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 8 0.002711 0.000602 + 2 0 8 0.001024 0.000378 + 3 0 8 0.001864 0.000987 + 4 0 8 0.001113 0.000465 + 5 0 8 0.000191 0.000085 + 6 3 5 0.000047 0.000021 + 7 5 3 0.000021 0.000015 + 8 7 1 0.000009 0.000007 + 9 7 1 0.000004 0.000001 + 10 8 0 0.000003 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.5612 + Total energy for state 1: -154.65502447 au + : 0.0255 + S( 2) --> S( 1) amplitude = 0.9508 alpha + S( 2) --> V( 7) amplitude = 0.2335 alpha + + Excited state 2: excitation energy (eV) = -0.0040 + Total energy for state 2: -154.59779929 au + : 2.0114 + S( 1) --> S( 1) amplitude = 0.6728 alpha + S( 1) --> V( 7) amplitude = 0.1753 alpha + S( 2) --> V( 3) amplitude = 0.4435 alpha + S( 2) --> V( 11) amplitude = 0.5489 alpha + + Excited state 3: excitation energy (eV) = 1.0889 + Total energy for state 3: -154.55763521 au + : 0.0220 + S( 1) --> S( 1) amplitude = 0.6905 alpha + S( 1) --> V( 7) amplitude = 0.1637 alpha + S( 2) --> V( 3) amplitude = -0.4802 alpha + S( 2) --> V( 11) amplitude = -0.5057 alpha + + Excited state 4: excitation energy (eV) = 2.4961 + Total energy for state 4: -154.50592101 au + : 1.0079 + S( 2) --> S( 2) amplitude = 0.9523 alpha + S( 2) --> V( 16) amplitude = -0.2443 alpha + + Excited state 5: excitation energy (eV) = 2.7374 + Total energy for state 5: -154.49705381 au + : 0.0435 + S( 1) --> V( 3) amplitude = 0.6238 alpha + S( 1) --> V( 11) amplitude = 0.7396 alpha + S( 2) --> S( 1) amplitude = -0.1780 alpha + + Excited state 6: excitation energy (eV) = 2.9023 + Total energy for state 6: -154.49099399 au + : 1.0094 + S( 2) --> V( 1) amplitude = 0.9461 alpha + S( 2) --> V( 10) amplitude = -0.2017 alpha + S( 2) --> V( 13) amplitude = -0.1992 alpha + + Excited state 7: excitation energy (eV) = 3.0104 + Total energy for state 7: -154.48702317 au + : 1.0070 + S( 2) --> V( 4) amplitude = 0.9910 alpha + + Excited state 8: excitation energy (eV) = 3.0266 + Total energy for state 8: -154.48642533 au + : 1.0071 + S( 2) --> V( 2) amplitude = 0.9237 alpha + S( 2) --> V( 12) amplitude = 0.2253 alpha + S( 2) --> V( 14) amplitude = -0.2166 alpha + S( 2) --> V( 21) amplitude = 0.1726 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 11878.56s + System time 0.00s + Wall time 11884.11s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.451 -10.451 -10.450 -10.450 -1.032 -0.825 -0.750 -0.651 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.645 -0.516 -0.515 -0.511 -0.426 -0.325 -0.241 + 2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + -0.003 0.004 0.006 0.022 0.045 0.046 0.058 0.062 + 5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 2 B2g 2 B3g + 0.062 0.066 0.070 0.076 0.086 0.086 0.092 0.099 + 7 Ag 5 B3u 5 B2u 1 Au 6 B3u 6 B2u 4 B1g 8 Ag + 0.109 0.127 0.151 0.171 0.173 0.186 0.193 0.199 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u + 0.206 0.212 0.215 0.221 0.235 0.236 0.240 0.242 + 10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 9 B3u 3 B3g 9 B2u + 0.242 0.252 0.258 0.269 0.275 0.285 0.285 0.295 + 4 B1u 4 B2g 4 B3g 8 B1g 10 B3u 12 Ag 3 Au 11 B3u + 0.295 0.309 0.311 0.320 0.335 0.337 0.338 0.353 + 10 B2u 13 Ag 5 B1u 14 Ag 4 Au 12 B3u 11 B2u 5 Au + 0.357 0.365 0.367 0.372 0.377 0.403 0.407 0.414 + 9 B1g 5 B3g 12 B2u 5 B2g 13 B3u 13 B2u 10 B1g 11 B1g + 0.414 0.421 0.427 0.439 0.443 0.466 0.480 0.483 + 14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u + 0.499 0.515 0.516 0.537 0.566 0.573 0.591 0.597 + 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u + 0.604 0.605 0.610 0.614 0.632 0.655 0.663 0.672 + 14 B1g 7 B3g 18 Ag 7 B2g 15 B1g 16 B2u 19 Ag 17 B3u + 0.673 0.674 0.687 0.702 0.703 0.720 0.727 0.731 + 17 B2u 8 B2g 8 B3g 18 B3u 16 B1g 20 Ag 18 B2u 9 B1u + 0.738 0.759 0.765 0.767 0.769 0.773 0.775 0.813 + 21 Ag 10 B1u 19 B2u 19 B3u 17 B1g 7 Au 22 Ag 8 Au + 0.835 0.847 0.852 0.861 0.871 0.877 0.893 0.894 + 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g + 0.903 0.913 0.924 0.942 0.950 0.963 0.973 0.993 + 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 9 Au + 1.005 1.018 1.031 1.035 1.037 1.048 1.053 1.056 + 24 Ag 25 Ag 21 B1g 23 B2u 23 B3u 10 Au 11 B2g 11 B3g + 1.064 1.097 1.106 1.132 1.139 1.139 1.142 1.163 + 24 B3u 24 B2u 12 B1u 22 B1g 11 Au 26 Ag 13 B1u 25 B3u + 1.170 1.177 1.195 1.217 1.225 1.226 1.243 1.270 + 12 B2g 25 B2u 14 B1u 27 Ag 23 B1g 12 B3g 28 Ag 13 B3g + 1.281 1.286 1.302 1.334 1.363 1.369 1.387 1.391 + 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g + 1.392 1.442 1.475 1.476 1.481 1.491 1.491 1.504 + 14 B2g 25 B1g 29 Ag 13 Au 28 B3u 15 B1u 28 B2u 30 Ag + 1.539 1.540 1.589 1.597 1.608 1.642 1.647 1.655 + 14 Au 29 B3u 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u + 1.655 1.675 1.707 1.707 1.720 1.723 1.732 1.736 + 28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 32 Ag 31 B2u 15 B3g + 1.767 1.823 1.833 1.836 1.850 1.866 1.871 1.886 + 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag 32 B3u 17 B2g + 1.905 1.908 1.920 1.926 1.930 1.930 1.943 1.963 + 17 B3g 18 B1u 35 Ag 30 B1g 33 B3u 15 Au 31 B1g 16 Au + 1.963 1.964 1.970 1.995 2.006 2.029 2.042 2.058 + 36 Ag 33 B2u 19 B1u 32 B1g 37 Ag 18 B3g 17 Au 38 Ag + 2.063 2.075 2.082 2.117 2.125 2.127 2.135 2.144 + 20 B1u 19 B3g 18 B2g 34 B3u 34 B2u 35 B3u 39 Ag 19 B2g + 2.148 2.181 2.187 2.212 2.213 2.221 2.244 2.251 + 35 B2u 36 B3u 21 B1u 33 B1g 36 B2u 20 B2g 37 B2u 37 B3u + 2.255 2.260 2.278 2.280 2.287 2.287 2.301 2.327 + 22 B1u 20 B3g 18 Au 40 Ag 23 B1u 21 B2g 21 B3g 38 B3u + 2.342 2.364 2.379 2.404 2.404 2.424 2.444 2.451 + 34 B1g 22 B2g 38 B2u 19 Au 39 B2u 41 Ag 22 B3g 35 B1g + 2.467 2.484 2.522 2.536 2.544 2.550 2.584 2.593 + 39 B3u 40 B2u 24 B1u 36 B1g 20 Au 40 B3u 23 B2g 21 Au + 2.625 2.628 2.635 2.658 2.675 2.679 2.692 2.696 + 42 Ag 37 B1g 23 B3g 41 B3u 43 Ag 41 B2u 22 Au 25 B1u + 2.739 2.742 2.790 2.848 2.864 2.871 2.886 2.917 + 38 B1g 44 Ag 39 B1g 45 Ag 42 B2u 42 B3u 46 Ag 43 B2u + 2.919 2.925 2.928 2.966 2.986 3.010 3.033 3.036 + 23 Au 40 B1g 43 B3u 47 Ag 26 B1u 41 B1g 24 B2g 24 B3g + 3.060 3.109 3.188 3.212 3.274 3.299 3.320 3.327 + 44 B3u 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g + 3.349 3.369 3.402 3.405 3.413 3.416 3.431 3.470 + 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au 26 B3g 47 B3u + 3.492 3.569 3.576 3.593 3.595 3.644 3.645 3.691 + 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u + 3.710 3.710 3.744 3.748 3.780 3.791 3.796 3.827 + 29 B1u 48 B3u 50 Ag 49 B2u 45 B1g 49 B3u 51 Ag 50 B2u + 3.843 3.869 3.918 3.998 4.009 4.012 4.041 4.091 + 26 Au 50 B3u 46 B1g 28 B3g 28 B2g 47 B1g 29 B2g 27 Au + 4.092 4.112 4.120 4.147 4.148 4.251 4.251 4.255 + 52 Ag 48 B1g 29 B3g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag + 4.345 4.369 4.381 4.404 4.412 4.445 4.462 4.564 + 30 B3g 54 Ag 29 Au 49 B1g 30 B2g 52 B2u 52 B3u 53 B2u + 4.658 4.666 4.751 4.759 4.766 4.770 4.928 4.985 + 53 B3u 55 Ag 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g + 5.001 5.121 5.151 5.298 5.317 5.336 5.397 5.434 + 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u + 5.495 5.516 5.587 5.624 5.651 5.662 5.751 5.772 + 33 B1u 58 Ag 34 B1u 56 B3u 31 B3g 31 B2g 32 B3g 56 B2u + 5.800 5.830 5.841 5.892 5.924 5.948 5.977 5.980 + 59 Ag 32 B2g 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g + 6.023 6.046 6.052 6.091 6.106 6.121 6.131 6.176 + 33 B3g 36 B1u 34 B2g 57 B2u 61 Ag 32 Au 58 B2u 55 B1g + 6.181 6.212 6.216 6.223 6.253 6.305 6.318 6.319 + 34 B3g 59 B3u 37 B1u 62 Ag 35 B2g 33 Au 59 B2u 56 B1g + 6.347 6.382 6.391 6.426 6.427 6.432 6.439 6.459 + 38 B1u 60 B2u 60 B3u 35 B3g 63 Ag 36 B2g 57 B1g 36 B3g + 6.464 6.515 6.531 6.540 6.562 6.575 6.647 6.647 + 39 B1u 61 B3u 34 Au 37 B2g 64 Ag 61 B2u 62 B3u 37 B3g + 6.700 6.704 6.721 6.722 6.746 6.769 6.820 6.832 + 58 B1g 35 Au 62 B2u 65 Ag 66 Ag 63 B3u 63 B2u 64 B3u + 6.832 6.837 6.894 6.915 6.971 6.996 7.034 7.037 + 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 36 Au 61 B1g + 7.059 7.130 7.146 7.177 7.191 7.244 7.279 7.303 + 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g + 7.401 7.427 7.439 7.455 7.496 7.522 7.557 7.585 + 66 B3u 38 Au 65 B2u 62 B1g 68 Ag 63 B1g 66 B2u 67 B2u + 7.606 7.648 7.682 7.730 7.784 7.853 7.917 7.948 + 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 40 Au 64 B1g + 7.957 8.021 8.093 8.101 8.120 8.175 8.228 8.232 + 68 B3u 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u 71 Ag 42 B3g + 8.239 8.329 8.352 8.361 8.368 8.423 8.488 8.579 + 42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag + 8.642 8.643 8.676 8.677 8.759 8.761 8.850 8.862 + 70 B2u 70 B3u 43 B3g 68 B1g 44 B1u 71 B3u 71 B2u 73 Ag + 8.886 8.966 9.019 9.052 9.064 9.087 9.087 9.093 + 69 B1g 44 B2g 74 Ag 72 B2u 44 B3g 72 B3u 45 B1u 43 Au + 9.161 9.185 9.194 9.218 9.246 9.255 9.424 9.449 + 70 B1g 73 B3u 44 Au 45 B2g 45 B3g 73 B2u 74 B3u 75 Ag + 9.473 9.476 9.570 9.602 9.635 9.714 9.724 9.790 + 71 B1g 45 Au 76 Ag 72 B1g 74 B2u 75 B3u 46 B1u 73 B1g + 10.100 10.103 10.135 10.189 10.251 10.285 10.462 10.550 + 46 B2g 75 B2u 74 B1g 46 B3g 76 B3u 76 B2u 77 Ag 78 Ag + 10.555 10.681 10.899 11.006 11.158 11.260 11.263 11.953 + 75 B1g 77 B2u 77 B3u 46 Au 78 B3u 76 B1g 78 B2u 79 Ag + 12.040 12.424 12.608 13.347 24.932 25.099 25.207 25.422 + 77 B1g 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-10.442 -10.441 -10.441 -10.441 -1.007 -0.792 -0.722 -0.639 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.626 -0.499 -0.495 -0.425 -0.412 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.034 -0.023 -0.013 -0.009 0.005 0.009 0.012 0.026 + 1 B2g 5 Ag 4 B2u 4 B3u 1 B3g 2 B1u 3 B1g 6 Ag + 0.034 0.042 0.051 0.054 0.055 0.055 0.077 0.078 + 2 B2g 7 Ag 1 Au 5 B2u 2 B3g 5 B3u 6 B2u 6 B3u + 0.085 0.085 0.100 0.119 0.132 0.172 0.172 0.177 + 4 B1g 8 Ag 5 B1g 7 B3u 7 B2u 3 B1u 8 B3u 9 Ag + 0.181 0.184 0.187 0.195 0.206 0.211 0.212 0.216 + 6 B1g 2 Au 8 B2u 10 Ag 11 Ag 7 B1g 4 B1u 3 B3g + 0.217 0.225 0.227 0.228 0.234 0.262 0.273 0.275 + 3 B2g 4 B2g 4 B3g 9 B3u 9 B2u 8 B1g 12 Ag 10 B3u + 0.284 0.284 0.285 0.292 0.297 0.302 0.307 0.311 + 11 B3u 10 B2u 3 Au 13 Ag 4 Au 5 B1u 14 Ag 12 B3u + 0.312 0.318 0.331 0.340 0.359 0.360 0.365 0.382 + 11 B2u 5 Au 5 B3g 5 B2g 9 B1g 12 B2u 13 B3u 10 B1g + 0.384 0.391 0.394 0.404 0.419 0.421 0.425 0.459 + 11 B1g 14 B3u 13 B2u 12 B1g 13 B1g 14 B2u 6 B1u 15 Ag + 0.469 0.473 0.486 0.500 0.507 0.530 0.559 0.574 + 15 B3u 16 Ag 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u + 0.593 0.600 0.603 0.605 0.606 0.608 0.623 0.648 + 6 Au 7 B3g 14 B1g 18 Ag 8 B1u 7 B2g 15 B1g 16 B2u + 0.652 0.664 0.669 0.669 0.673 0.697 0.699 0.717 + 19 Ag 8 B2g 17 B3u 17 B2u 8 B3g 18 B3u 16 B1g 20 Ag + 0.718 0.732 0.735 0.748 0.759 0.759 0.760 0.766 + 18 B2u 21 Ag 9 B1u 10 B1u 19 B2u 7 Au 19 B3u 17 B1g + 0.772 0.801 0.824 0.836 0.854 0.863 0.864 0.865 + 22 Ag 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 9 B2g 21 B2u + 0.888 0.891 0.903 0.906 0.912 0.927 0.940 0.959 + 10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 20 B1g 22 B3u + 0.968 0.982 1.003 1.014 1.023 1.030 1.030 1.043 + 22 B2u 9 Au 24 Ag 25 Ag 21 B1g 23 B2u 23 B3u 10 Au + 1.062 1.066 1.069 1.085 1.112 1.126 1.135 1.143 + 24 B3u 11 B2g 11 B3g 24 B2u 12 B1u 22 B1g 26 Ag 11 Au + 1.145 1.165 1.169 1.178 1.206 1.217 1.223 1.225 + 13 B1u 25 B3u 12 B2g 25 B2u 14 B1u 27 Ag 23 B1g 12 B3g + 1.244 1.266 1.274 1.282 1.293 1.330 1.360 1.365 + 28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u + 1.379 1.396 1.399 1.443 1.474 1.476 1.477 1.485 + 27 B2u 14 B3g 14 B2g 25 B1g 28 B3u 29 Ag 13 Au 28 B2u + 1.500 1.512 1.538 1.540 1.569 1.593 1.596 1.624 + 30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag + 1.643 1.649 1.657 1.678 1.700 1.712 1.725 1.726 + 30 B3u 28 B1g 30 B2u 16 B1u 29 B1g 17 B1u 15 B2g 32 Ag + 1.727 1.733 1.765 1.823 1.833 1.846 1.849 1.867 + 31 B2u 15 B3g 31 B3u 33 Ag 32 B2u 16 B2g 16 B3g 32 B3u + 1.876 1.884 1.907 1.912 1.919 1.923 1.924 1.931 + 34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 33 B3u 30 B1g 15 Au + 1.939 1.954 1.966 1.972 1.984 1.994 2.012 2.045 + 31 B1g 33 B2u 16 Au 36 Ag 19 B1u 32 B1g 37 Ag 17 Au + 2.049 2.051 2.082 2.097 2.104 2.126 2.129 2.130 + 18 B3g 38 Ag 20 B1u 18 B2g 19 B3g 34 B3u 34 B2u 35 B3u + 2.134 2.150 2.181 2.185 2.196 2.211 2.218 2.244 + 39 Ag 35 B2u 19 B2g 36 B3u 21 B1u 33 B1g 36 B2u 20 B2g + 2.259 2.260 2.275 2.293 2.296 2.299 2.304 2.315 + 37 B3u 37 B2u 22 B1u 20 B3g 23 B1u 40 Ag 21 B2g 21 B3g + 2.334 2.335 2.345 2.379 2.379 2.408 2.418 2.433 + 18 Au 38 B3u 34 B1g 22 B2g 38 B2u 39 B2u 19 Au 41 Ag + 2.470 2.473 2.476 2.504 2.536 2.548 2.556 2.563 + 22 B3g 39 B3u 35 B1g 40 B2u 24 B1u 36 B1g 20 Au 40 B3u + 2.595 2.624 2.630 2.631 2.647 2.670 2.679 2.690 + 23 B2g 21 Au 37 B1g 42 Ag 23 B3g 41 B3u 41 B2u 43 Ag + 2.708 2.711 2.734 2.760 2.787 2.848 2.868 2.884 + 25 B1u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B2u 46 Ag + 2.889 2.915 2.927 2.932 2.938 2.963 3.010 3.015 + 42 B3u 43 B2u 40 B1g 43 B3u 23 Au 47 Ag 41 B1g 26 B1u + 3.044 3.047 3.083 3.134 3.206 3.223 3.298 3.318 + 24 B2g 24 B3g 44 B3u 44 B2u 25 B2g 45 B3u 48 Ag 27 B1u + 3.340 3.340 3.356 3.366 3.401 3.401 3.436 3.448 + 25 B3g 46 B3u 45 B2u 42 B1g 49 Ag 46 B2u 24 Au 26 B2g + 3.468 3.473 3.508 3.604 3.614 3.616 3.627 3.638 + 26 B3g 47 B3u 43 B1g 47 B2u 25 Au 27 B2g 27 B3g 48 B2u + 3.655 3.706 3.708 3.724 3.738 3.742 3.774 3.801 + 44 B1g 48 B3u 28 B1u 29 B1u 50 Ag 49 B2u 51 Ag 45 B1g + 3.810 3.845 3.866 3.885 3.914 4.025 4.032 4.035 + 49 B3u 50 B2u 50 B3u 26 Au 46 B1g 28 B3g 47 B1g 28 B2g + 4.072 4.085 4.106 4.122 4.125 4.139 4.147 4.256 + 29 B2g 52 Ag 48 B1g 51 B2u 51 B3u 27 Au 29 B3g 53 Ag + 4.273 4.273 4.338 4.345 4.368 4.420 4.431 4.431 + 28 Au 30 B1u 54 Ag 49 B1g 30 B3g 52 B2u 30 B2g 29 Au + 4.443 4.540 4.634 4.636 4.757 4.782 4.785 4.786 + 52 B3u 53 B2u 53 B3u 55 Ag 54 B2u 50 B1g 30 Au 54 B3u + 4.898 4.961 4.991 5.118 5.131 5.285 5.362 5.362 + 51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag + 5.429 5.480 5.504 5.532 5.617 5.666 5.684 5.717 + 32 B1u 57 Ag 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g + 5.757 5.793 5.829 5.855 5.862 5.863 5.890 5.904 + 59 Ag 32 B3g 32 B2g 31 Au 56 B2u 57 B3u 35 B1u 60 Ag + 5.988 6.008 6.056 6.071 6.101 6.112 6.152 6.159 + 33 B2g 58 B3u 57 B2u 36 B1u 61 Ag 33 B3g 32 Au 34 B2g + 6.174 6.176 6.203 6.223 6.228 6.229 6.260 6.301 + 55 B1g 58 B2u 59 B3u 34 B3g 62 Ag 37 B1u 35 B2g 59 B2u + 6.322 6.348 6.353 6.373 6.387 6.389 6.401 6.416 + 60 B2u 56 B1g 38 B1u 33 Au 36 B2g 60 B3u 35 B3g 63 Ag + 6.423 6.479 6.482 6.498 6.511 6.538 6.566 6.615 + 57 B1g 36 B3g 39 B1u 61 B3u 34 Au 37 B2g 64 Ag 61 B2u + 6.637 6.638 6.653 6.661 6.718 6.729 6.748 6.768 + 62 B3u 37 B3g 58 B1g 65 Ag 66 Ag 62 B2u 35 Au 63 B3u + 6.808 6.834 6.865 6.891 6.922 6.945 6.949 6.983 + 63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 67 Ag 39 B2g 60 B1g + 7.043 7.107 7.129 7.140 7.152 7.174 7.192 7.214 + 38 B3g 61 B1g 36 Au 65 B3u 41 B1u 64 B2u 40 B2g 39 B3g + 7.290 7.309 7.362 7.373 7.422 7.426 7.446 7.463 + 66 B3u 37 Au 40 B3g 65 B2u 68 Ag 62 B1g 66 B2u 38 Au + 7.466 7.541 7.586 7.628 7.659 7.685 7.732 7.845 + 67 B2u 63 B1g 67 B3u 39 Au 69 Ag 41 B2g 68 B2u 42 B1u + 7.867 7.913 7.927 8.007 8.012 8.015 8.060 8.066 + 68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u + 8.131 8.187 8.190 8.283 8.285 8.297 8.356 8.374 + 71 Ag 42 B3g 42 B2g 66 B1g 69 B2u 41 Au 43 B2g 67 B1g + 8.444 8.494 8.551 8.582 8.588 8.673 8.681 8.685 + 42 Au 72 Ag 70 B3u 70 B2u 68 B1g 44 B1u 71 B3u 43 B3g + 8.776 8.797 8.804 8.885 8.934 8.935 8.974 9.000 + 71 B2u 73 Ag 69 B1g 44 B2g 72 B2u 74 Ag 45 B1u 72 B3u + 9.003 9.032 9.075 9.087 9.095 9.138 9.139 9.182 + 44 B3g 43 Au 70 B1g 73 B3u 45 B2g 45 B3g 73 B2u 44 Au + 9.284 9.318 9.351 9.379 9.401 9.460 9.480 9.540 + 75 Ag 74 B3u 71 B1g 45 Au 76 Ag 74 B2u 72 B1g 75 B3u + 9.559 9.629 9.976 9.997 10.015 10.095 10.105 10.106 + 73 B1g 46 B1u 74 B1g 75 B2u 46 B2g 46 B3g 76 B3u 76 B2u + 10.237 10.366 10.383 10.474 10.681 10.937 10.987 11.089 + 77 Ag 78 Ag 75 B1g 77 B2u 77 B3u 46 Au 78 B3u 78 B2u + 11.097 11.616 11.872 11.968 12.209 12.841 24.906 25.071 + 76 B1g 79 Ag 77 B1g 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u + 25.182 25.404 + 79 B1g 80 B3u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.597407 0.596696 + 2 C 0.597407 0.596696 + 3 C 0.597407 0.596696 + 4 C 0.597407 0.596696 + 5 H -0.597407 -0.096696 + 6 H -0.597407 -0.096696 + 7 H -0.597407 -0.096696 + 8 H -0.597407 -0.096696 + -------------------------------------------------------- + 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 -20.6020 XY 0.0000 YY -22.4762 + XZ 0.0000 YZ 0.0000 ZZ -27.2908 + 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 -134.1783 XXXY 0.0000 XXYY -31.9000 + XYYY 0.0000 YYYY -116.3778 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -32.4910 XYZZ -0.0000 YYZZ -29.6932 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -34.2853 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar216:28:012021TueMar216:28:012021\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: 13671.30s(wall), 13662.50s(cpu) + Tue Mar 2 16:28:01 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/M11/AVQZ/q_chem b/SF-TDDFT/M11/AVQZ/q_chem new file mode 100644 index 0000000..dec9879 --- /dev/null +++ b/SF-TDDFT/M11/AVQZ/q_chem @@ -0,0 +1,6 @@ +#!/bin/bash +#SBATCH --job-name=SF-M11 +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem +qchem CBD_sf_td_M11_avqz.inp CBD_sf_td_M11_avqz.log diff --git a/SF-TDDFT/M11/AVQZ/slurm-1154995.out b/SF-TDDFT/M11/AVQZ/slurm-1154995.out new file mode 100644 index 0000000..3ea05f2 --- /dev/null +++ b/SF-TDDFT/M11/AVQZ/slurm-1154995.out @@ -0,0 +1,49 @@ +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/SF-TDDFT/M11/AVQZ +input file: CBD_sf_td_M11_avqz.inp +output file: CBD_sf_td_M11_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: qchem38802 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem38802 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem38802 +workdir0: /mnt/beegfs/tmpdir/qchem38802 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem38802/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem38802.0 -- /mnt/beegfs/tmpdir/qchem38802.-1 +rm -rf /mnt/beegfs/tmpdir/qchem38802 diff --git a/SF-TDDFT/M11/AVTZ/CBD_sf_td_M11_avtz.inp b/SF-TDDFT/M11/AVTZ/CBD_sf_td_M11_avtz.inp new file mode 100644 index 0000000..2cced2b --- /dev/null +++ b/SF-TDDFT/M11/AVTZ/CBD_sf_td_M11_avtz.inp @@ -0,0 +1,30 @@ +$comment +SF-M11 +$end + +$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 = M11 +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/M11/AVTZ/CBD_sf_td_M11_avtz.log b/SF-TDDFT/M11/AVTZ/CBD_sf_td_M11_avtz.log new file mode 100644 index 0000000..e244551 --- /dev/null +++ b/SF-TDDFT/M11/AVTZ/CBD_sf_td_M11_avtz.log @@ -0,0 +1,541 @@ + +Running Job 1 of 1 CBD_sf_td_M11_avtz.inp +qchem CBD_sf_td_M11_avtz.inp_38207.0 /mnt/beegfs/tmpdir/qchem38207/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avtz.inp_38207.0 /mnt/beegfs/tmpdir/qchem38207/ + 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 Tue Mar 2 12:04:21 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem38207// + 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-M11 +$end + +$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 = M11 +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 = 8 +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: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF + Correlation: 1.0000 M11 + Using SG-3 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 -155.8196153224 1.21e-02 + 2 -154.5538169145 9.38e-04 + 3 -154.5770945703 5.37e-04 + 4 -154.5873378756 1.03e-04 + 5 -154.5878140494 1.05e-05 + 6 -154.5878225255 2.53e-06 + 7 -154.5878229986 6.25e-07 + 8 -154.5878230582 1.26e-07 + 9 -154.5878230492 2.74e-08 + 10 -154.5878230342 1.02e-08 + 11 -154.5878230844 1.47e-08 + 12 -154.5878230625 3.79e-09 + 13 -154.5878230840 7.92e-09 + 14 -154.5878230617 4.75e-09 + 15 -154.5878230507 1.61e-09 + 16 -154.5878230731 3.43e-09 + 17 -154.5878230407 4.55e-09 + 18 -154.5878230812 2.02e-09 + 19 -154.5878230324 8.19e-09 + 20 -154.5878230491 3.75e-09 + 21 -154.5878230806 2.10e-09 + 22 -154.5878230685 1.18e-09 + 23 -154.5878230425 7.69e-09 + 24 -154.5878230698 2.34e-09 + 25 -154.5878230401 6.99e-09 + 26 -154.5878230898 3.55e-09 + 27 -154.5878230378 3.13e-09 + 28 -154.5878230625 1.91e-09 + 29 -154.5878230761 4.16e-09 + 30 -154.5878230558 1.41e-09 + 31 -154.5878230679 1.13e-09 + 32 -154.5878230387 2.69e-09 + 33 -154.5878230527 3.24e-09 + 34 -154.5878230650 1.09e-09 + 35 -154.5878230819 2.34e-09 + 36 -154.5878230497 1.56e-09 + 37 -154.5878230496 1.46e-09 + 38 -154.5878230685 1.12e-09 + 39 -154.5878230487 6.88e-09 + 40 -154.5878230520 3.99e-09 + 41 -154.5878230801 6.05e-09 + 42 -154.5878230606 1.87e-09 + 43 -154.5878230573 2.91e-09 + 44 -154.5878230597 4.38e-09 + 45 -154.5878230728 1.22e-09 + 46 -154.5878230482 4.46e-09 + 47 -154.5878230527 2.71e-09 + 48 -154.5878230849 6.08e-09 + 49 -154.5878230804 2.30e-09 + 50 -154.5878230588 3.79e-09 + 51 -154.5878230480 7.54e-09 + 52 -154.5878230758 2.97e-09 + 53 -154.5878230505 2.22e-09 + 54 -154.5878230661 1.07e-09 + 55 -154.5878230880 5.26e-09 + 56 -154.5878230683 7.28e-09 + 57 -154.5878230455 2.74e-09 + 58 -154.5878230258 6.74e-09 + 59 -154.5878230584 3.73e-09 + 60 -154.5878230557 9.59e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 1347.43s wall 1348.00s + = 2.004946522 + SCF energy in the final basis set = -154.5878230557 + Total energy in the final basis set = -154.5878230557 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 8 0.003704 0.000814 + 2 0 8 0.001312 0.000464 + 3 0 8 0.002929 0.001396 + 4 0 8 0.001347 0.000518 + 5 0 8 0.000231 0.000112 + 6 3 5 0.000058 0.000027 + 7 6 2 0.000025 0.000019 + 8 7 1 0.000012 0.000008 + 9 7 1 0.000006 0.000002 + 10 8 0 0.000005 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.5789 + Total energy for state 1: -154.64584649 au + : 0.0255 + S( 2) --> S( 1) amplitude = 0.9522 alpha + S( 2) --> V( 7) amplitude = 0.2334 alpha + + Excited state 2: excitation energy (eV) = -0.0198 + Total energy for state 2: -154.58855250 au + : 2.0112 + S( 1) --> S( 1) amplitude = -0.6751 alpha + S( 1) --> V( 7) amplitude = -0.1769 alpha + S( 2) --> V( 3) amplitude = 0.4953 alpha + S( 2) --> V( 12) amplitude = -0.5061 alpha + + Excited state 3: excitation energy (eV) = 1.0721 + Total energy for state 3: -154.54842255 au + : 0.0231 + S( 1) --> S( 1) amplitude = -0.6900 alpha + S( 1) --> V( 7) amplitude = -0.1625 alpha + S( 2) --> V( 3) amplitude = -0.5338 alpha + S( 2) --> V( 12) amplitude = 0.4540 alpha + + Excited state 4: excitation energy (eV) = 2.4073 + Total energy for state 4: -154.49935537 au + : 1.0079 + S( 2) --> S( 2) amplitude = 0.9596 alpha + S( 2) --> V( 16) amplitude = 0.2420 alpha + + Excited state 5: excitation energy (eV) = 2.7212 + Total energy for state 5: -154.48782258 au + : 0.0447 + S( 1) --> V( 3) amplitude = -0.6963 alpha + S( 1) --> V( 12) amplitude = 0.6777 alpha + S( 2) --> S( 1) amplitude = -0.1784 alpha + + Excited state 6: excitation energy (eV) = 2.8211 + Total energy for state 6: -154.48415012 au + : 1.0094 + S( 2) --> V( 1) amplitude = 0.9521 alpha + S( 2) --> V( 10) amplitude = -0.1999 alpha + S( 2) --> V( 13) amplitude = -0.1828 alpha + + Excited state 7: excitation energy (eV) = 2.9724 + Total energy for state 7: -154.47859014 au + : 1.0070 + S( 2) --> V( 2) amplitude = 0.9326 alpha + S( 2) --> V( 11) amplitude = -0.2222 alpha + S( 2) --> V( 14) amplitude = -0.2021 alpha + + Excited state 8: excitation energy (eV) = 3.0847 + Total energy for state 8: -154.47446396 au + : 1.0072 + S( 2) --> V( 5) amplitude = 0.9949 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 793.06s + System time 0.00s + Wall time 794.48s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.451 -10.451 -10.450 -10.450 -1.032 -0.825 -0.751 -0.652 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.645 -0.515 -0.515 -0.511 -0.426 -0.325 -0.240 + 2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + -0.001 0.006 0.008 0.023 0.057 0.062 0.074 0.075 + 5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 5 B3u 2 B2g + 0.076 0.078 0.081 0.086 0.103 0.103 0.104 0.118 + 7 Ag 5 B2u 2 B3g 1 Au 4 B1g 6 B3u 6 B2u 8 Ag + 0.124 0.137 0.169 0.187 0.191 0.213 0.239 0.239 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u + 0.241 0.256 0.260 0.283 0.284 0.284 0.288 0.295 + 3 B1u 7 B1g 10 Ag 11 Ag 9 B3u 3 B2g 3 B3g 9 B2u + 0.313 0.316 0.322 0.345 0.351 0.352 0.353 0.354 + 8 B1g 4 B1u 10 B3u 12 Ag 4 B3g 3 Au 4 B2g 10 B2u + 0.367 0.384 0.403 0.413 0.420 0.423 0.430 0.437 + 11 B3u 13 Ag 9 B1g 12 B3u 14 Ag 11 B2u 4 Au 12 B2u + 0.446 0.448 0.448 0.450 0.488 0.493 0.508 0.517 + 5 B1u 10 B1g 13 B3u 13 B2u 6 B1u 5 Au 11 B1g 5 B2g + 0.528 0.531 0.564 0.564 0.622 0.632 0.636 0.647 + 12 B1g 5 B3g 14 B3u 13 B1g 15 Ag 16 Ag 14 B2u 14 B1g + 0.654 0.666 0.668 0.683 0.719 0.735 0.749 0.790 + 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u + 0.798 0.809 0.811 0.840 0.840 0.847 0.848 0.854 + 15 B1g 8 B1u 16 B2u 18 Ag 7 B3g 17 B3u 7 B2g 17 B2u + 0.870 0.882 0.921 0.925 0.930 0.935 0.936 0.944 + 16 B1g 19 Ag 8 B2g 20 Ag 9 B1u 8 B3g 18 B3u 18 B2u + 0.950 1.003 1.005 1.010 1.020 1.028 1.043 1.063 + 17 B1g 19 B2u 19 B3u 21 Ag 10 B1u 7 Au 22 Ag 20 B2u + 1.072 1.080 1.084 1.114 1.121 1.137 1.148 1.149 + 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 21 B3u 10 B2g + 1.152 1.166 1.209 1.242 1.263 1.267 1.289 1.306 + 10 B3g 21 B2u 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag + 1.309 1.334 1.360 1.398 1.400 1.415 1.425 1.436 + 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B3g + 1.446 1.522 1.544 1.569 1.573 1.583 1.622 1.645 + 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u + 1.647 1.671 1.687 1.698 1.720 1.727 1.753 1.780 + 25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u + 1.802 1.806 1.811 1.820 1.872 1.882 1.904 1.905 + 13 B2g 25 B1g 13 B3g 26 B2u 27 B3u 28 Ag 26 B1g 27 B2u + 1.922 1.990 2.009 2.055 2.058 2.092 2.148 2.173 + 12 Au 14 B2g 29 Ag 28 B3u 14 B3g 28 B2u 13 Au 29 B2u + 2.193 2.195 2.221 2.265 2.388 2.499 2.523 2.601 + 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g + 2.718 2.740 2.781 2.809 2.861 2.892 2.923 2.950 + 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u + 2.952 2.959 3.001 3.044 3.044 3.075 3.081 3.177 + 31 B3u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u 34 Ag 16 B2g + 3.210 3.237 3.255 3.260 3.266 3.307 3.308 3.309 + 32 B2u 31 B1g 16 B3g 19 B1u 35 Ag 17 B3g 33 B3u 36 Ag + 3.358 3.385 3.396 3.442 3.492 3.502 3.503 3.524 + 33 B2u 17 B2g 20 B1u 18 B2g 37 Ag 34 B2u 32 B1g 34 B3u + 3.529 3.578 3.593 3.594 3.649 3.676 3.708 3.712 + 18 B3g 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 35 B2u 17 Au + 3.743 3.758 3.768 3.779 3.793 3.801 3.895 3.911 + 36 B3u 19 B3g 36 B2u 39 Ag 20 B2g 34 B1g 37 B3u 35 B1g + 3.917 3.925 3.951 3.971 4.002 4.039 4.062 4.084 + 20 B3g 40 Ag 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u + 4.170 4.195 4.278 4.304 4.307 4.311 4.327 4.357 + 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u + 4.383 4.484 4.553 4.579 4.616 4.740 4.743 4.744 + 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 21 Au 42 Ag 22 B3g + 4.774 4.783 4.856 4.863 4.880 4.959 5.054 5.144 + 39 B1g 23 B1u 41 B3u 22 Au 41 B2u 40 B1g 43 Ag 42 B3u + 5.169 5.216 5.349 5.374 5.412 5.417 5.471 5.703 + 23 B2g 23 B3g 41 B1g 42 B2u 42 B1g 44 Ag 43 B2u 43 B3u + 5.769 5.776 5.834 5.996 6.017 6.496 6.581 6.688 + 44 B3u 45 Ag 23 Au 44 B2u 43 B1g 45 B3u 44 B1g 45 B2u + 7.421 14.048 16.225 16.662 16.688 + 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + + Beta MOs, Unrestricted + -- Occupied -- +-10.442 -10.442 -10.441 -10.441 -1.007 -0.792 -0.722 -0.639 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.626 -0.499 -0.495 -0.425 -0.412 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.034 -0.025 -0.015 -0.009 0.008 0.011 0.022 0.034 + 1 B2g 5 Ag 4 B2u 4 B3u 1 B3g 3 B1g 2 B1u 6 Ag + 0.044 0.054 0.056 0.060 0.062 0.064 0.092 0.092 + 2 B2g 7 Ag 1 Au 5 B2u 5 B3u 2 B3g 6 B2u 6 B3u + 0.095 0.100 0.110 0.135 0.145 0.192 0.200 0.205 + 4 B1g 8 Ag 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag + 0.212 0.223 0.229 0.239 0.250 0.267 0.267 0.276 + 6 B1g 3 B1u 8 B2u 7 B1g 10 Ag 3 B2g 3 B3g 9 B3u + 0.281 0.288 0.308 0.309 0.321 0.332 0.336 0.338 + 11 Ag 9 B2u 4 B1u 8 B1g 10 B3u 4 B3g 4 B2g 12 Ag + 0.347 0.347 0.358 0.375 0.399 0.404 0.406 0.412 + 10 B2u 3 Au 11 B3u 13 Ag 4 Au 9 B1g 12 B3u 11 B2u + 0.413 0.435 0.437 0.438 0.442 0.447 0.464 0.494 + 14 Ag 12 B2u 13 B2u 13 B3u 10 B1g 5 B1u 5 Au 11 B1g + 0.498 0.513 0.517 0.525 0.536 0.551 0.620 0.622 + 6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 14 B2u + 0.624 0.627 0.640 0.652 0.668 0.689 0.711 0.726 + 14 B1g 16 Ag 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u + 0.753 0.789 0.798 0.800 0.820 0.832 0.841 0.842 + 6 Au 15 B1g 7 B1u 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g + 0.845 0.850 0.861 0.880 0.923 0.929 0.934 0.936 + 18 Ag 17 B2u 16 B1g 19 Ag 8 B2g 20 Ag 8 B3g 9 B1u + 0.941 0.943 0.946 1.007 1.010 1.011 1.019 1.035 + 18 B3u 18 B2u 17 B1g 19 B2u 19 B3u 21 Ag 10 B1u 7 Au + 1.041 1.055 1.067 1.074 1.080 1.122 1.129 1.132 + 22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 19 B1g 9 B3g + 1.144 1.157 1.159 1.162 1.203 1.254 1.256 1.264 + 21 B3u 10 B2g 21 B2u 10 B3g 20 B1g 11 B1u 21 B1g 23 Ag + 1.290 1.309 1.315 1.334 1.353 1.401 1.404 1.414 + 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u + 1.435 1.463 1.474 1.510 1.553 1.579 1.588 1.596 + 12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 26 Ag 13 B1u 24 B2u + 1.643 1.652 1.663 1.686 1.687 1.713 1.741 1.751 + 11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u + 1.756 1.773 1.807 1.819 1.828 1.835 1.867 1.877 + 24 B1g 26 B3u 25 B1g 26 B2u 13 B2g 13 B3g 28 Ag 27 B3u + 1.911 1.911 1.932 2.006 2.010 2.051 2.074 2.080 + 26 B1g 27 B2u 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u + 2.175 2.176 2.189 2.225 2.232 2.264 2.400 2.527 + 29 B2u 13 Au 27 B1g 28 B1g 14 Au 29 B3u 30 Ag 30 B2u + 2.557 2.600 2.722 2.745 2.774 2.867 2.878 2.917 + 15 B1u 29 B1g 31 Ag 30 B3u 30 B1g 32 Ag 15 B2g 31 B3u + 2.920 2.946 2.976 2.985 3.016 3.045 3.058 3.092 + 16 B1u 17 B1u 33 Ag 15 B3g 31 B2u 15 Au 18 B1u 32 B3u + 3.096 3.179 3.213 3.216 3.227 3.268 3.274 3.280 + 34 Ag 16 B2g 31 B1g 32 B2u 35 Ag 19 B1u 36 Ag 16 B3g + 3.299 3.313 3.371 3.378 3.406 3.463 3.476 3.478 + 17 B3g 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 37 Ag 32 B1g + 3.502 3.517 3.551 3.594 3.603 3.614 3.671 3.677 + 34 B2u 34 B3u 18 B3g 19 B2g 33 B1g 35 B3u 38 Ag 16 Au + 3.683 3.702 3.740 3.752 3.795 3.806 3.819 3.844 + 35 B2u 17 Au 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g + 3.853 3.879 3.923 3.929 3.936 3.950 4.042 4.043 + 37 B3u 40 Ag 38 B3u 20 B3g 37 B2u 35 B1g 18 Au 21 B1u + 4.069 4.078 4.163 4.183 4.272 4.275 4.293 4.324 + 38 B2u 19 Au 39 B3u 36 B1g 39 B2u 40 B3u 37 B1g 40 B2u + 4.348 4.357 4.366 4.474 4.526 4.576 4.593 4.710 + 21 B2g 38 B1g 20 Au 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag + 4.716 4.725 4.755 4.762 4.818 4.825 4.891 4.898 + 39 B1g 21 Au 22 B3g 23 B1u 41 B3u 41 B2u 40 B1g 22 Au + 5.007 5.097 5.161 5.213 5.285 5.302 5.334 5.344 + 43 Ag 42 B3u 23 B2g 23 B3g 42 B2u 41 B1g 44 Ag 42 B1g + 5.412 5.608 5.636 5.691 5.850 5.893 5.906 6.326 + 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 43 B1g 44 B2u 45 B3u + 6.506 6.511 7.280 14.031 16.201 16.623 16.664 + 44 B1g 45 B2u 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 0.117249 0.560862 + 2 C 0.117249 0.560862 + 3 C 0.117249 0.560862 + 4 C 0.117249 0.560862 + 5 H -0.117249 -0.060862 + 6 H -0.117249 -0.060862 + 7 H -0.117249 -0.060862 + 8 H -0.117249 -0.060862 + -------------------------------------------------------- + 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 -20.5518 XY -0.0000 YY -22.4331 + XZ 0.0000 YZ 0.0000 ZZ -27.3637 + 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 -133.7967 XXXY -0.0000 XXYY -31.7905 + XYYY -0.0000 YYYY -116.1815 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -32.5414 XYZZ -0.0000 YYZZ -29.8034 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -34.6330 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar212:40:052021TueMar212:40:052021\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: 2143.29s(wall), 2141.01s(cpu) + Tue Mar 2 12:40:05 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/M11/AVTZ/q_chem b/SF-TDDFT/M11/AVTZ/q_chem new file mode 100644 index 0000000..849957c --- /dev/null +++ b/SF-TDDFT/M11/AVTZ/q_chem @@ -0,0 +1,6 @@ +#!/bin/bash +#SBATCH --job-name=SF-M11 +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem +qchem CBD_sf_td_M11_avtz.inp CBD_sf_td_M11_avtz.log diff --git a/SF-TDDFT/M11/AVTZ/slurm-1154994.out b/SF-TDDFT/M11/AVTZ/slurm-1154994.out new file mode 100644 index 0000000..11ad986 --- /dev/null +++ b/SF-TDDFT/M11/AVTZ/slurm-1154994.out @@ -0,0 +1,49 @@ +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/SF-TDDFT/M11/AVTZ +input file: CBD_sf_td_M11_avtz.inp +output file: CBD_sf_td_M11_avtz.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: qchem38207 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem38207 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem38207 +workdir0: /mnt/beegfs/tmpdir/qchem38207 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem38207/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem38207.0 -- /mnt/beegfs/tmpdir/qchem38207.-1 +rm -rf /mnt/beegfs/tmpdir/qchem38207 diff --git a/SF-TDDFT/lc_wpbe08/6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.inp b/SF-TDDFT/lc_wpbe08/6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.inp new file mode 100644 index 0000000..678b88d --- /dev/null +++ b/SF-TDDFT/lc_wpbe08/6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.inp @@ -0,0 +1,32 @@ +$comment +SF-LC-wPBE08 +$end + +$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 = LC-wPBE08 +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/lc_wpbe08/6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.log b/SF-TDDFT/lc_wpbe08/6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.log new file mode 100644 index 0000000..f9c34ec --- /dev/null +++ b/SF-TDDFT/lc_wpbe08/6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.log @@ -0,0 +1,477 @@ + +Running Job 1 of 1 6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.inp +qchem 6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.inp_31441.0 /mnt/beegfs/tmpdir/qchem31441/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_lc_wpbe08_6_31G_d.inp_31441.0 /mnt/beegfs/tmpdir/qchem31441/ + 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 Tue Mar 2 08:19:07 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem31441// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-LC-wPBE08 +$end + +$molecule +0 3 +C -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 = LC-wPBE08 +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: wPBE + LR-HF Correlation: PBE + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.7220496810 3.94e-02 + 2 -154.4883089995 2.13e-03 + 3 -154.5070703769 7.81e-04 + 4 -154.5091992666 2.85e-04 + 5 -154.5095301306 3.20e-05 + 6 -154.5095399505 1.00e-05 + 7 -154.5095410616 2.65e-06 + 8 -154.5095411438 4.83e-07 + 9 -154.5095411469 7.97e-08 + 10 -154.5095411461 1.57e-08 + 11 -154.5095411456 3.22e-09 + 12 -154.5095411466 5.73e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 5.03s wall 6.00s + = 2.005497392 + SCF energy in the final basis set = -154.5095411466 + Total energy in the final basis set = -154.5095411466 + + 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 0.019920 0.001553 + 2 0 20 0.006194 0.001062 + 3 0 20 0.002137 0.000645 + 4 0 20 0.002024 0.001226 + 5 4 16 0.000461 0.000177 + 6 9 11 0.003950 0.002135 + 7 13 7 0.001612 0.000608 + 8 14 6 0.000450 0.000201 + 9 15 5 0.000087 0.000038 + 10 17 3 0.000021 0.000008 + 11 20 0 0.000008 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.7048 + Total energy for state 1: -154.53544256 au + : 0.0164 + S( 2) --> S( 1) amplitude = 0.9844 alpha + + Excited state 2: excitation energy (eV) = 1.2125 + Total energy for state 2: -154.46498345 au + : 1.9831 + S( 1) --> S( 1) amplitude = 0.6194 alpha + S( 2) --> S( 2) amplitude = 0.7516 alpha + S( 2) --> V( 12) amplitude = 0.2039 alpha + + Excited state 3: excitation energy (eV) = 1.7404 + Total energy for state 3: -154.44558278 au + : 0.0347 + S( 1) --> S( 1) amplitude = 0.7703 alpha + S( 2) --> S( 2) amplitude = -0.6081 alpha + S( 2) --> V( 12) amplitude = -0.1509 alpha + + Excited state 4: excitation energy (eV) = 3.6480 + Total energy for state 4: -154.37548015 au + : 0.0283 + S( 1) --> S( 2) amplitude = 0.9554 alpha + S( 1) --> V( 12) amplitude = 0.2650 alpha + + Excited state 5: excitation energy (eV) = 4.3522 + Total energy for state 5: -154.34960221 au + : 1.0142 + D( 13) --> S( 1) amplitude = 0.9792 + + Excited state 6: excitation energy (eV) = 4.9376 + Total energy for state 6: -154.32808724 au + : 1.0090 + S( 2) --> V( 1) amplitude = 0.9012 alpha + S( 2) --> V( 7) amplitude = -0.2512 alpha + S( 2) --> V( 14) amplitude = 0.1971 alpha + S( 2) --> V( 17) amplitude = 0.2763 alpha + + Excited state 7: excitation energy (eV) = 4.9816 + Total energy for state 7: -154.32647054 au + : 1.0115 + S( 2) --> V( 3) amplitude = 0.9610 alpha + S( 2) --> V( 10) amplitude = -0.2124 alpha + + Excited state 8: excitation energy (eV) = 5.1738 + Total energy for state 8: -154.31940885 au + : 1.0133 + S( 2) --> V( 2) amplitude = 0.9693 alpha + S( 2) --> V( 15) amplitude = 0.1633 alpha + + Excited state 9: excitation energy (eV) = 5.6038 + Total energy for state 9: -154.30360392 au + : 1.0060 + D( 10) --> S( 1) amplitude = 0.5614 + S( 2) --> V( 8) amplitude = 0.6400 alpha + S( 2) --> V( 18) amplitude = 0.5157 alpha + + Excited state 10: excitation energy (eV) = 5.7520 + Total energy for state 10: -154.29815750 au + : 1.0092 + S( 2) --> V( 5) amplitude = 0.9963 alpha + + Excited state 11: excitation energy (eV) = 5.9482 + Total energy for state 11: -154.29094990 au + : 1.0092 + S( 2) --> V( 3) amplitude = 0.2012 alpha + S( 2) --> V( 10) amplitude = 0.9577 alpha + + Excited state 12: excitation energy (eV) = 5.9673 + Total energy for state 12: -154.29024521 au + : 1.0124 + S( 2) --> V( 4) amplitude = 0.9561 alpha + S( 2) --> V( 16) amplitude = 0.1998 alpha + + Excited state 13: excitation energy (eV) = 6.2384 + Total energy for state 13: -154.28028419 au + : 1.0221 + D( 12) --> S( 1) amplitude = -0.9768 + D( 12) --> V( 9) amplitude = 0.1554 + + Excited state 14: excitation energy (eV) = 6.3516 + Total energy for state 14: -154.27612254 au + : 1.0158 + D( 11) --> S( 1) amplitude = 0.4865 + D( 13) --> S( 2) amplitude = -0.8325 + D( 13) --> V( 12) amplitude = -0.2327 + + Excited state 15: excitation energy (eV) = 6.3867 + Total energy for state 15: -154.27483497 au + : 1.0113 + S( 2) --> V( 6) amplitude = 0.9832 alpha + + Excited state 16: excitation energy (eV) = 6.4766 + Total energy for state 16: -154.27152888 au + : 1.0109 + S( 2) --> V( 1) amplitude = 0.3712 alpha + S( 2) --> V( 7) amplitude = 0.7653 alpha + S( 2) --> V( 17) amplitude = -0.4617 alpha + S( 2) --> V( 22) amplitude = 0.1673 alpha + + Excited state 17: excitation energy (eV) = 6.8597 + Total energy for state 17: -154.25745034 au + : 1.0095 + D( 11) --> S( 1) amplitude = 0.8518 + D( 13) --> S( 2) amplitude = 0.4754 + + Excited state 18: excitation energy (eV) = 7.0828 + Total energy for state 18: -154.24925145 au + : 1.0062 + S( 2) --> V( 9) amplitude = 0.9859 alpha + + Excited state 19: excitation energy (eV) = 7.1139 + Total energy for state 19: -154.24811146 au + : 1.0209 + S( 1) --> V( 1) amplitude = 0.8538 alpha + S( 1) --> V( 7) amplitude = -0.2675 alpha + S( 1) --> V( 14) amplitude = 0.1974 alpha + S( 1) --> V( 17) amplitude = 0.2514 alpha + S( 2) --> V( 11) amplitude = 0.2732 alpha + + Excited state 20: excitation energy (eV) = 7.1881 + Total energy for state 20: -154.24538280 au + : 1.0049 + D( 10) --> S( 1) amplitude = 0.7794 + S( 2) --> V( 8) amplitude = -0.5754 alpha + S( 2) --> V( 18) amplitude = -0.1612 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 5.35s + System time 0.00s + Wall time 8.23s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.167 -10.167 -10.166 -10.166 -1.062 -0.854 -0.783 -0.672 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.669 -0.546 -0.534 -0.531 -0.450 -0.348 -0.259 + 2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.079 0.082 0.083 0.099 0.114 0.123 0.136 0.153 + 4 B3u 4 B2u 5 Ag 3 B1g 1 Au 2 B1u 6 Ag 2 B2g + 0.159 0.160 0.161 0.169 0.217 0.217 0.240 0.242 + 5 B3u 7 Ag 2 B3g 5 B2u 4 B1g 2 Au 6 B3u 6 B2u + 0.261 0.277 0.303 0.346 0.359 0.377 0.441 0.443 + 7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 7 B1g 8 B2u + 0.693 0.706 0.787 0.791 0.799 0.813 0.821 0.865 + 9 Ag 8 B1g 3 B1u 9 B3u 3 B2g 10 Ag 3 B3g 3 Au + 0.887 0.945 0.969 0.981 1.037 1.056 1.136 1.145 + 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag + 1.194 1.310 1.348 1.394 1.407 1.468 1.619 1.682 + 11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g + 1.741 1.762 1.856 2.017 2.137 2.139 2.199 2.371 + 13 Ag 12 B1g 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au + 2.421 2.509 2.556 2.604 2.684 2.773 2.858 3.068 + 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g + 3.158 + 15 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.160 -10.160 -10.160 -10.159 -1.037 -0.821 -0.753 -0.663 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.653 -0.526 -0.519 -0.441 -0.426 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + -0.012 0.053 0.080 0.083 0.085 0.100 0.130 0.137 + 1 B2g 1 B3g 4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 6 Ag + 0.161 0.164 0.166 0.168 0.170 0.186 0.217 0.246 + 5 B3u 1 Au 2 B2g 7 Ag 5 B2u 2 B3g 4 B1g 6 B3u + 0.250 0.281 0.282 0.287 0.307 0.360 0.375 0.381 + 6 B2u 5 B1g 7 B3u 2 Au 8 Ag 6 B1g 7 B2u 8 B3u + 0.451 0.451 0.702 0.729 0.799 0.819 0.824 0.839 + 7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g + 0.865 0.901 0.903 0.959 0.977 0.995 1.048 1.064 + 3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u + 1.152 1.155 1.213 1.327 1.357 1.421 1.436 1.517 + 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u + 1.662 1.723 1.751 1.784 1.873 2.052 2.160 2.176 + 4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g + 2.234 2.412 2.462 2.529 2.596 2.614 2.707 2.812 + 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g + 2.879 3.077 3.168 + 15 B2u 14 B1g 15 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.223235 0.533042 + 2 C -0.223235 0.533042 + 3 C -0.223235 0.533042 + 4 C -0.223235 0.533042 + 5 H 0.223235 -0.033042 + 6 H 0.223235 -0.033042 + 7 H 0.223235 -0.033042 + 8 H 0.223235 -0.033042 + -------------------------------------------------------- + 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 -20.4124 XY 0.0000 YY -22.2417 + XZ -0.0000 YZ 0.0000 ZZ -27.2941 + Octopole Moments (Debye-Ang^2) + XXX -0.0000 XXY 0.0000 XYY 0.0000 + YYY -0.0000 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -132.5287 XXXY 0.0000 XXYY -31.7468 + XYYY 0.0000 YYYY -115.0951 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -32.4348 XYZZ -0.0000 YYZZ -29.6669 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.9687 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\TueMar208:19:212021TueMar208:19:212021\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: 14.31s(wall), 10.48s(cpu) + Tue Mar 2 08:19:21 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/lc_wpbe08/AVDZ/CBD_sf_td_lc_wpbe08_avdz.inp b/SF-TDDFT/lc_wpbe08/AVDZ/CBD_sf_td_lc_wpbe08_avdz.inp new file mode 100644 index 0000000..35c8278 --- /dev/null +++ b/SF-TDDFT/lc_wpbe08/AVDZ/CBD_sf_td_lc_wpbe08_avdz.inp @@ -0,0 +1,31 @@ +$comment +SF-LC-wPBE08 +$end + +$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 = LC-wPBE08 +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/lc_wpbe08/AVDZ/CBD_sf_td_lc_wpbe08_avdz.log b/SF-TDDFT/lc_wpbe08/AVDZ/CBD_sf_td_lc_wpbe08_avdz.log new file mode 100644 index 0000000..ec6ae0a --- /dev/null +++ b/SF-TDDFT/lc_wpbe08/AVDZ/CBD_sf_td_lc_wpbe08_avdz.log @@ -0,0 +1,498 @@ + +Running Job 1 of 1 AVDZ/CBD_sf_td_blyp_avdz.inp +qchem AVDZ/CBD_sf_td_blyp_avdz.inp_31881.0 /mnt/beegfs/tmpdir/qchem31881/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_blyp_avdz.inp_31881.0 /mnt/beegfs/tmpdir/qchem31881/ + 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 Tue Mar 2 08:21:25 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem31881// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-LC-wPBE08 +$end + +$molecule +0 3 +C -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 = LC-wPBE08 +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: wPBE + LR-HF Correlation: PBE + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.7881826250 2.55e-02 + 2 -154.4987538232 1.52e-03 + 3 -154.5202162546 6.81e-04 + 4 -154.5243110028 1.83e-04 + 5 -154.5246950342 1.99e-05 + 6 -154.5247043412 6.68e-06 + 7 -154.5247056139 1.80e-06 + 8 -154.5247057116 3.37e-07 + 9 -154.5247057135 5.79e-08 + 10 -154.5247057138 1.30e-08 + 11 -154.5247057135 2.79e-09 + 12 -154.5247057141 5.33e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 14.66s wall 15.00s + = 2.007162900 + SCF energy in the final basis set = -154.5247057141 + Total energy in the final basis set = -154.5247057141 + + 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 0.014454 0.001200 + 2 0 20 0.007205 0.002054 + 3 0 20 0.002111 0.000473 + 4 0 20 0.002561 0.001296 + 5 4 16 0.001442 0.000912 + 6 6 14 0.004480 0.002408 + 7 10 10 0.001519 0.000529 + 8 11 9 0.000626 0.000389 + 9 15 5 0.000121 0.000078 + 10 17 3 0.000029 0.000017 + 11 18 2 0.000008 0.000002 + 12 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) = -0.6901 + Total energy for state 1: -154.55006771 au + : 0.0180 + S( 2) --> S( 1) amplitude = 0.9846 alpha + + Excited state 2: excitation energy (eV) = 1.2069 + Total energy for state 2: -154.48035151 au + : 1.9848 + S( 1) --> S( 1) amplitude = 0.6144 alpha + S( 2) --> V( 3) amplitude = 0.7520 alpha + S( 2) --> V( 13) amplitude = 0.2141 alpha + + Excited state 3: excitation energy (eV) = 1.7246 + Total energy for state 3: -154.46132700 au + : 0.0416 + S( 1) --> S( 1) amplitude = 0.7741 alpha + S( 2) --> V( 3) amplitude = -0.6000 alpha + S( 2) --> V( 13) amplitude = -0.1576 alpha + + Excited state 4: excitation energy (eV) = 3.6554 + Total energy for state 4: -154.39037256 au + : 0.0304 + S( 1) --> V( 3) amplitude = 0.9509 alpha + S( 1) --> V( 13) amplitude = 0.2762 alpha + + Excited state 5: excitation energy (eV) = 4.2788 + Total energy for state 5: -154.36746123 au + : 1.0165 + D( 13) --> S( 1) amplitude = 0.9796 + + Excited state 6: excitation energy (eV) = 4.4115 + Total energy for state 6: -154.36258734 au + : 1.0109 + S( 2) --> S( 2) amplitude = 0.9441 alpha + S( 2) --> V( 16) amplitude = -0.3088 alpha + + Excited state 7: excitation energy (eV) = 4.7516 + Total energy for state 7: -154.35008756 au + : 1.0100 + S( 2) --> V( 1) amplitude = 0.8456 alpha + S( 2) --> V( 7) amplitude = -0.4272 alpha + S( 2) --> V( 14) amplitude = 0.1711 alpha + S( 2) --> V( 18) amplitude = 0.1767 alpha + S( 2) --> V( 19) amplitude = 0.1773 alpha + + Excited state 8: excitation energy (eV) = 4.8699 + Total energy for state 8: -154.34573981 au + : 1.0130 + S( 2) --> V( 2) amplitude = 0.9113 alpha + S( 2) --> V( 8) amplitude = 0.3417 alpha + S( 2) --> V( 15) amplitude = 0.1754 alpha + + Excited state 9: excitation energy (eV) = 5.5303 + Total energy for state 9: -154.32147238 au + : 1.0077 + D( 10) --> S( 1) amplitude = -0.5509 + S( 2) --> V( 11) amplitude = 0.5791 alpha + S( 2) --> V( 20) amplitude = 0.5871 alpha + + Excited state 10: excitation energy (eV) = 5.5534 + Total energy for state 10: -154.32062291 au + : 1.0110 + S( 2) --> V( 5) amplitude = 0.9948 alpha + + Excited state 11: excitation energy (eV) = 5.6295 + Total energy for state 11: -154.31782715 au + : 1.0115 + S( 2) --> V( 4) amplitude = 0.9148 alpha + S( 2) --> V( 12) amplitude = 0.3611 alpha + + Excited state 12: excitation energy (eV) = 5.7550 + Total energy for state 12: -154.31321515 au + : 1.0106 + S( 2) --> V( 9) amplitude = 0.9196 alpha + S( 2) --> V( 16) amplitude = -0.2489 alpha + S( 2) --> V( 22) amplitude = 0.1952 alpha + + Excited state 13: excitation energy (eV) = 5.9767 + Total energy for state 13: -154.30506647 au + : 1.0110 + S( 2) --> V( 1) amplitude = 0.4692 alpha + S( 2) --> V( 7) amplitude = 0.6438 alpha + S( 2) --> V( 18) amplitude = -0.2881 alpha + S( 2) --> V( 19) amplitude = -0.4983 alpha + + Excited state 14: excitation energy (eV) = 6.2216 + Total energy for state 14: -154.29606718 au + : 1.0129 + S( 2) --> V( 6) amplitude = 0.9788 alpha + + Excited state 15: excitation energy (eV) = 6.2250 + Total energy for state 15: -154.29594104 au + : 1.0251 + D( 12) --> S( 1) amplitude = -0.9777 + + Excited state 16: excitation energy (eV) = 6.2559 + Total energy for state 16: -154.29480492 au + : 1.0199 + D( 11) --> S( 1) amplitude = -0.4811 + D( 13) --> V( 3) amplitude = 0.8308 + D( 13) --> V( 13) amplitude = 0.2432 + + Excited state 17: excitation energy (eV) = 6.7787 + Total energy for state 17: -154.27559167 au + : 1.0157 + S( 1) --> S( 2) amplitude = 0.9241 alpha + S( 1) --> V( 16) amplitude = -0.3118 alpha + S( 2) --> V( 4) amplitude = -0.1521 alpha + + Excited state 18: excitation energy (eV) = 6.7839 + Total energy for state 18: -154.27540261 au + : 1.0126 + D( 11) --> S( 1) amplitude = -0.8527 + D( 13) --> V( 3) amplitude = -0.4674 + + Excited state 19: excitation energy (eV) = 6.8422 + Total energy for state 19: -154.27326129 au + : 1.0079 + S( 2) --> V( 10) amplitude = 0.9843 alpha + + Excited state 20: excitation energy (eV) = 6.8611 + Total energy for state 20: -154.27256647 au + : 1.0144 + S( 1) --> V( 1) amplitude = 0.3326 alpha + S( 1) --> V( 7) amplitude = -0.2098 alpha + S( 2) --> V( 2) amplitude = -0.3018 alpha + S( 2) --> V( 8) amplitude = 0.8110 alpha + S( 2) --> V( 24) amplitude = 0.1770 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 33.84s + System time 0.00s + Wall time 42.17s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.169 -10.169 -10.168 -10.168 -1.062 -0.855 -0.782 -0.670 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.668 -0.546 -0.532 -0.531 -0.448 -0.348 -0.260 + 2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.036 0.042 0.043 0.057 0.111 0.111 0.121 0.126 + 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u + 0.130 0.134 0.137 0.144 0.154 0.163 0.164 0.171 + 5 B2u 7 Ag 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag + 0.190 0.191 0.237 0.242 0.259 0.285 0.319 0.328 + 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u + 0.337 0.365 0.378 0.391 0.400 0.402 0.432 0.439 + 7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 3 B3g + 0.441 0.443 0.478 0.494 0.507 0.550 0.551 0.555 + 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u + 0.572 0.586 0.587 0.594 0.607 0.632 0.650 0.651 + 11 B2u 4 B3g 4 B2g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u + 0.689 0.699 0.713 0.717 0.728 0.785 0.805 0.809 + 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g + 0.819 0.838 0.902 0.919 0.959 0.970 0.982 1.017 + 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u + 1.035 1.079 1.085 1.199 1.225 1.254 1.291 1.318 + 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u + 1.370 1.401 1.413 1.465 1.488 1.502 1.535 1.568 + 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g + 1.590 1.606 1.642 1.681 1.690 1.700 1.720 1.764 + 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g + 1.789 1.832 1.894 1.985 1.992 2.024 2.053 2.080 + 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g + 2.087 2.114 2.197 2.219 2.318 2.464 2.532 2.554 + 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u + 2.561 2.571 2.576 2.719 2.821 3.279 3.377 3.445 + 21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u + 4.212 + 23 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.162 -10.162 -10.161 -10.161 -1.037 -0.822 -0.752 -0.661 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.651 -0.524 -0.519 -0.439 -0.430 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + -0.013 0.037 0.043 0.043 0.051 0.058 0.116 0.122 + 1 B2g 5 Ag 4 B3u 4 B2u 1 B3g 3 B1g 2 B1u 6 Ag + 0.128 0.131 0.137 0.147 0.152 0.156 0.164 0.164 + 5 B3u 5 B2u 7 Ag 2 B2g 1 Au 4 B1g 2 B3g 6 B3u + 0.165 0.174 0.191 0.244 0.256 0.258 0.266 0.290 + 6 B2u 8 Ag 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag + 0.325 0.338 0.345 0.375 0.383 0.396 0.403 0.403 + 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag + 0.441 0.448 0.452 0.474 0.485 0.509 0.512 0.557 + 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g + 0.560 0.562 0.584 0.597 0.605 0.609 0.620 0.650 + 10 B2u 11 B3u 11 B2u 13 Ag 4 B2g 4 B3g 12 B3u 10 B1g + 0.662 0.665 0.693 0.702 0.718 0.722 0.762 0.807 + 12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g + 0.816 0.816 0.839 0.858 0.906 0.928 0.988 0.988 + 4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u + 0.997 1.024 1.047 1.086 1.096 1.206 1.229 1.269 + 6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag + 1.314 1.348 1.392 1.408 1.417 1.476 1.505 1.507 + 6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag + 1.550 1.573 1.614 1.626 1.663 1.691 1.718 1.728 + 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u + 1.747 1.788 1.805 1.835 1.905 1.991 1.999 2.036 + 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag + 2.060 2.106 2.124 2.132 2.203 2.241 2.332 2.468 + 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g + 2.557 2.560 2.566 2.579 2.587 2.732 2.828 3.295 + 9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g + 3.395 3.459 4.228 + 23 B3u 23 B2u 23 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.322375 0.560909 + 2 C 0.322375 0.560909 + 3 C 0.322375 0.560909 + 4 C 0.322375 0.560909 + 5 H -0.322375 -0.060909 + 6 H -0.322375 -0.060909 + 7 H -0.322375 -0.060909 + 8 H -0.322375 -0.060909 + -------------------------------------------------------- + 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 -20.3883 XY 0.0000 YY -22.2981 + XZ 0.0000 YZ 0.0000 ZZ -27.1136 + Octopole Moments (Debye-Ang^2) + XXX -0.0000 XXY -0.0000 XYY 0.0000 + YYY 0.0000 XXZ 0.0000 XYZ -0.0000 + YYZ 0.0000 XZZ -0.0000 YZZ 0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -132.8944 XXXY -0.0000 XXYY -31.2234 + XYYY 0.0000 YYYY -115.4725 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -31.8354 XYZZ -0.0000 YYZZ -29.0535 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -33.8949 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar208:22:222021TueMar208:22:222021\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: 57.72s(wall), 48.64s(cpu) + Tue Mar 2 08:22:22 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/lc_wpbe08/AVQZ/CBD_sf_td_lc_wpbe08_avqz.inp b/SF-TDDFT/lc_wpbe08/AVQZ/CBD_sf_td_lc_wpbe08_avqz.inp new file mode 100644 index 0000000..7aa7288 --- /dev/null +++ b/SF-TDDFT/lc_wpbe08/AVQZ/CBD_sf_td_lc_wpbe08_avqz.inp @@ -0,0 +1,31 @@ +$comment +SF-LC-wPBE08 +$end + +$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 = LC-wPBE08 +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/SF-TDDFT/lc_wpbe08/AVQZ/CBD_sf_td_lc_wpbe08_avqz.log b/SF-TDDFT/lc_wpbe08/AVQZ/CBD_sf_td_lc_wpbe08_avqz.log new file mode 100644 index 0000000..48df720 --- /dev/null +++ b/SF-TDDFT/lc_wpbe08/AVQZ/CBD_sf_td_lc_wpbe08_avqz.log @@ -0,0 +1,611 @@ + +Running Job 1 of 1 AVQZ/CBD_sf_td_lc_wpbe08_avqz.inp +qchem AVQZ/CBD_sf_td_lc_wpbe08_avqz.inp_33535.0 /mnt/beegfs/tmpdir/qchem33535/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_lc_wpbe08_avqz.inp_33535.0 /mnt/beegfs/tmpdir/qchem33535/ + 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 Tue Mar 2 09:31:58 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem33535// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-LC-wPBE08 +$end + +$molecule +0 3 +C -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 = LC-wPBE08 +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 = 8 +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-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) 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 9126 shell pairs + There are 126486 function pairs ( 204852 Cartesian) + Smallest overlap matrix eigenvalue = 6.08E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 1.349E-10 + + 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: wPBE + LR-HF Correlation: PBE + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.7944917186 6.56e-03 + 2 -154.5440432797 4.36e-04 + 3 -154.5666451576 2.07e-04 + 4 -154.5717794025 5.42e-05 + 5 -154.5722361676 5.95e-06 + 6 -154.5722473812 2.01e-06 + 7 -154.5722488791 6.86e-07 + 8 -154.5722490814 1.63e-07 + 9 -154.5722490936 2.55e-08 + 10 -154.5722490933 5.36e-09 + 11 -154.5722490942 1.30e-09 + 12 -154.5722490932 5.41e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 1381.86s wall 1383.00s + = 2.007961197 + SCF energy in the final basis set = -154.5722490932 + Total energy in the final basis set = -154.5722490932 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 8 0.002884 0.000576 + 2 0 8 0.000971 0.000171 + 3 0 8 0.000361 0.000127 + 4 0 8 0.000692 0.000553 + 5 2 6 0.000154 0.000104 + 6 3 5 0.000076 0.000048 + 7 4 4 0.000789 0.000672 + 8 6 2 0.000261 0.000237 + 9 6 2 0.000044 0.000038 + 10 7 1 0.000012 0.000008 + 11 7 1 0.000005 0.000002 + 12 8 0 0.000003 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.6650 + Total energy for state 1: -154.59668788 au + : 0.0189 + S( 2) --> S( 1) amplitude = 0.9834 alpha + + Excited state 2: excitation energy (eV) = 1.2316 + Total energy for state 2: -154.52698976 au + : 1.9846 + S( 1) --> S( 1) amplitude = 0.6111 alpha + S( 2) --> V( 4) amplitude = 0.7223 alpha + S( 2) --> V( 11) amplitude = -0.2928 alpha + + Excited state 3: excitation energy (eV) = 1.7495 + Total energy for state 3: -154.50795702 au + : 0.0442 + S( 1) --> S( 1) amplitude = 0.7751 alpha + S( 2) --> V( 4) amplitude = -0.5735 alpha + S( 2) --> V( 11) amplitude = 0.2222 alpha + + Excited state 4: excitation energy (eV) = 3.6828 + Total energy for state 4: -154.43690867 au + : 0.0313 + S( 1) --> V( 4) amplitude = 0.9107 alpha + S( 1) --> V( 11) amplitude = -0.3725 alpha + + Excited state 5: excitation energy (eV) = 4.2676 + Total energy for state 5: -154.41541589 au + : 1.0174 + D( 13) --> S( 1) amplitude = 0.9785 + + Excited state 6: excitation energy (eV) = 4.4107 + Total energy for state 6: -154.41016058 au + : 1.0116 + S( 2) --> S( 2) amplitude = 0.8934 alpha + S( 2) --> V( 10) amplitude = 0.1661 alpha + S( 2) --> V( 16) amplitude = -0.3937 alpha + + Excited state 7: excitation energy (eV) = 4.7565 + Total energy for state 7: -154.39744923 au + : 1.0107 + S( 2) --> V( 1) amplitude = 0.7866 alpha + S( 2) --> V( 7) amplitude = 0.4842 alpha + S( 2) --> V( 18) amplitude = -0.1728 alpha + S( 2) --> V( 19) amplitude = -0.2713 alpha + + Excited state 8: excitation energy (eV) = 4.8594 + Total energy for state 8: -154.39366969 au + : 1.0134 + S( 2) --> V( 2) amplitude = 0.8517 alpha + S( 2) --> V( 8) amplitude = -0.4556 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 6711.89s + System time 0.00s + Wall time 6718.19s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.158 -10.158 -10.158 -10.157 -1.059 -0.853 -0.781 -0.670 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.667 -0.547 -0.532 -0.531 -0.448 -0.350 -0.261 + 2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.027 0.031 0.031 0.044 0.076 0.084 0.093 0.093 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g + 0.094 0.096 0.096 0.100 0.116 0.117 0.118 0.118 + 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 8 Ag 6 B2u + 0.137 0.141 0.186 0.194 0.202 0.211 0.225 0.226 + 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 3 B1u 8 B2u + 0.234 0.237 0.258 0.261 0.264 0.265 0.269 0.271 + 6 B1g 10 Ag 11 Ag 7 B1g 9 B3u 3 B2g 4 B1u 3 B3g + 0.273 0.297 0.301 0.307 0.314 0.315 0.318 0.345 + 9 B2u 4 B3g 4 B2g 8 B1g 10 B3u 12 Ag 3 Au 5 B1u + 0.352 0.354 0.357 0.369 0.388 0.389 0.390 0.394 + 10 B2u 11 B3u 13 Ag 14 Ag 12 B3u 4 Au 11 B2u 9 B1g + 0.405 0.410 0.411 0.413 0.417 0.433 0.445 0.463 + 12 B2u 13 B3u 5 Au 5 B3g 5 B2g 13 B2u 10 B1g 11 B1g + 0.467 0.468 0.478 0.486 0.497 0.508 0.527 0.537 + 6 B1u 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u + 0.550 0.562 0.563 0.581 0.609 0.619 0.634 0.638 + 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u + 0.651 0.651 0.659 0.668 0.682 0.698 0.712 0.724 + 14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u + 0.724 0.725 0.741 0.755 0.764 0.773 0.776 0.789 + 17 B2u 8 B2g 8 B3g 16 B1g 18 B3u 20 Ag 9 B1u 18 B2u + 0.794 0.823 0.823 0.824 0.831 0.834 0.836 0.873 + 21 Ag 10 B1u 19 B3u 19 B2u 17 B1g 7 Au 22 Ag 8 Au + 0.893 0.903 0.915 0.923 0.943 0.953 0.959 0.960 + 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 10 B3g 11 B1u + 0.960 0.977 1.000 1.002 1.026 1.038 1.052 1.077 + 10 B2g 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 24 Ag + 1.081 1.093 1.104 1.114 1.119 1.123 1.127 1.131 + 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 11 B3g 10 Au + 1.143 1.173 1.174 1.204 1.215 1.223 1.223 1.248 + 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 11 Au 22 B1g 25 B3u + 1.249 1.259 1.269 1.298 1.305 1.325 1.326 1.346 + 12 B2g 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g 28 Ag 13 B3g + 1.359 1.360 1.401 1.412 1.448 1.464 1.480 1.484 + 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B2g + 1.485 1.536 1.562 1.568 1.575 1.583 1.595 1.610 + 14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u 28 B2u 30 Ag + 1.639 1.644 1.676 1.689 1.692 1.737 1.741 1.753 + 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 16 B1u + 1.756 1.765 1.789 1.794 1.810 1.819 1.827 1.844 + 30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 31 B3u + 1.845 1.902 1.930 1.959 1.975 1.976 1.985 2.003 + 15 B3g 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag 32 B3u 18 B1u + 2.008 2.014 2.025 2.032 2.037 2.037 2.048 2.052 + 17 B3g 17 B2g 33 B3u 15 Au 35 Ag 30 B1g 19 B1u 36 Ag + 2.062 2.065 2.068 2.077 2.115 2.121 2.125 2.150 + 33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag + 2.166 2.167 2.191 2.204 2.207 2.234 2.242 2.243 + 18 B2g 19 B3g 17 Au 34 B3u 39 Ag 35 B3u 34 B2u 19 B2g + 2.256 2.267 2.308 2.313 2.317 2.323 2.344 2.354 + 21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 33 B1g 40 Ag + 2.356 2.357 2.359 2.376 2.377 2.381 2.387 2.405 + 21 B2g 37 B2u 20 B3g 37 B3u 23 B1u 21 B3g 18 Au 38 B3u + 2.453 2.462 2.476 2.484 2.495 2.507 2.518 2.554 + 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g + 2.569 2.594 2.596 2.634 2.647 2.653 2.667 2.694 + 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au + 2.703 2.721 2.724 2.749 2.754 2.764 2.770 2.776 + 23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au + 2.834 2.842 2.901 2.948 2.959 2.977 2.998 3.010 + 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au + 3.014 3.037 3.049 3.065 3.078 3.117 3.127 3.151 + 43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u + 3.167 3.197 3.278 3.304 3.353 3.375 3.403 3.418 + 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g + 3.434 3.466 3.481 3.488 3.511 3.512 3.512 3.551 + 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au 26 B3g 47 B3u + 3.597 3.648 3.656 3.683 3.683 3.749 3.751 3.778 + 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u + 3.779 3.832 3.835 3.869 3.869 3.878 3.912 3.922 + 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u + 3.943 3.988 4.010 4.095 4.096 4.099 4.132 4.189 + 26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au + 4.208 4.212 4.219 4.247 4.261 4.325 4.358 4.363 + 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au + 4.422 4.460 4.487 4.492 4.501 4.529 4.545 4.655 + 30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u + 4.741 4.756 4.839 4.871 4.873 4.876 5.045 5.088 + 55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g + 5.101 5.211 5.245 5.396 5.456 5.463 5.548 5.575 + 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u + 5.630 5.658 5.710 5.771 5.781 5.803 5.910 5.925 + 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g + 5.937 5.956 5.968 5.980 6.029 6.090 6.102 6.102 + 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 36 B1u 60 Ag + 6.116 6.128 6.153 6.221 6.239 6.243 6.274 6.301 + 33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g + 6.317 6.345 6.353 6.354 6.360 6.398 6.440 6.448 + 55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u + 6.474 6.476 6.507 6.512 6.520 6.552 6.594 6.600 + 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g + 6.615 6.636 6.656 6.669 6.703 6.733 6.757 6.781 + 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u + 6.805 6.834 6.843 6.866 6.880 6.907 6.928 6.969 + 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u + 6.990 7.015 7.033 7.069 7.105 7.167 7.207 7.226 + 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au + 7.231 7.291 7.318 7.340 7.350 7.385 7.450 7.489 + 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g + 7.541 7.584 7.594 7.617 7.622 7.683 7.703 7.740 + 66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u + 7.794 7.837 7.863 7.885 7.963 8.014 8.059 8.059 + 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u + 8.077 8.203 8.242 8.247 8.313 8.325 8.355 8.427 + 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g + 8.444 8.504 8.518 8.519 8.537 8.616 8.643 8.720 + 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag + 8.777 8.790 8.846 8.867 8.894 9.004 9.013 9.037 + 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g + 9.041 9.215 9.230 9.240 9.242 9.290 9.319 9.333 + 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g + 9.396 9.416 9.427 9.480 9.532 9.573 9.610 9.665 + 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g + 9.700 9.802 9.862 9.893 9.917 9.947 9.971 10.112 + 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u + 10.290 10.352 10.363 10.430 10.442 10.532 10.550 10.714 + 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag + 10.865 10.947 11.102 11.209 11.372 11.409 11.457 12.311 + 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g + 12.471 12.969 13.095 13.847 25.045 25.204 25.310 25.531 + 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-10.151 -10.151 -10.151 -10.150 -1.034 -0.820 -0.752 -0.661 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.651 -0.525 -0.520 -0.439 -0.431 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + -0.013 0.027 0.031 0.032 0.044 0.049 0.079 0.084 + 1 B2g 5 Ag 4 B3u 4 B2u 3 B1g 1 B3g 2 B1u 6 Ag + 0.095 0.097 0.098 0.098 0.106 0.113 0.117 0.118 + 5 B3u 5 B2u 2 B2g 7 Ag 2 B3g 1 Au 4 B1g 6 B3u + 0.119 0.120 0.141 0.188 0.202 0.205 0.217 0.217 + 6 B2u 8 Ag 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 2 Au + 0.229 0.229 0.238 0.238 0.260 0.262 0.266 0.274 + 3 B1u 8 B2u 10 Ag 6 B1g 11 Ag 7 B1g 9 B3u 9 B2u + 0.274 0.278 0.284 0.300 0.303 0.309 0.317 0.325 + 3 B2g 4 B1u 3 B3g 4 B3g 4 B2g 8 B1g 12 Ag 10 B3u + 0.343 0.352 0.354 0.355 0.358 0.370 0.391 0.391 + 3 Au 5 B1u 10 B2u 11 B3u 13 Ag 14 Ag 4 Au 11 B2u + 0.391 0.406 0.411 0.413 0.414 0.416 0.421 0.445 + 12 B3u 9 B1g 5 Au 12 B2u 13 B3u 5 B3g 5 B2g 13 B2u + 0.451 0.467 0.470 0.478 0.479 0.488 0.498 0.511 + 10 B1g 11 B1g 14 B3u 6 B1u 12 B1g 13 B1g 14 B2u 15 Ag + 0.529 0.542 0.555 0.566 0.576 0.598 0.613 0.635 + 16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u + 0.652 0.660 0.660 0.662 0.667 0.674 0.687 0.707 + 6 Au 14 B1g 7 B3g 8 B1u 7 B2g 18 Ag 15 B1g 16 B2u + 0.716 0.727 0.727 0.733 0.746 0.761 0.774 0.780 + 19 Ag 17 B2u 17 B3u 8 B2g 8 B3g 16 B1g 18 B3u 20 Ag + 0.788 0.796 0.797 0.826 0.828 0.829 0.837 0.838 + 9 B1u 21 Ag 18 B2u 19 B3u 10 B1u 19 B2u 22 Ag 7 Au + 0.841 0.877 0.896 0.906 0.927 0.936 0.946 0.954 + 17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u + 0.966 0.967 0.972 0.982 1.003 1.011 1.029 1.043 + 10 B3g 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u + 1.056 1.082 1.088 1.098 1.109 1.119 1.122 1.140 + 22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 10 Au + 1.145 1.150 1.151 1.179 1.190 1.208 1.223 1.225 + 11 B2g 24 B3u 11 B3g 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g + 1.237 1.258 1.258 1.270 1.286 1.307 1.315 1.330 + 11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g + 1.335 1.358 1.367 1.374 1.407 1.420 1.459 1.470 + 28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u + 1.483 1.493 1.493 1.551 1.570 1.581 1.587 1.593 + 27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 13 Au 28 B3u 15 B1u + 1.598 1.614 1.644 1.653 1.681 1.693 1.696 1.742 + 28 B2u 30 Ag 29 B3u 14 Au 31 Ag 26 B1g 29 B2u 27 B1g + 1.748 1.760 1.764 1.769 1.800 1.802 1.815 1.830 + 30 B2u 30 B3u 16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g + 1.833 1.848 1.855 1.913 1.942 1.959 1.983 1.984 + 31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag + 1.987 2.011 2.019 2.021 2.029 2.041 2.044 2.045 + 32 B3u 18 B1u 17 B2g 17 B3g 33 B3u 35 Ag 15 Au 30 B1g + 2.058 2.064 2.067 2.069 2.077 2.088 2.120 2.133 + 19 B1u 36 Ag 33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g + 2.146 2.153 2.182 2.189 2.198 2.214 2.222 2.243 + 20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u + 2.257 2.267 2.272 2.277 2.315 2.329 2.330 2.339 + 34 B2u 19 B2g 21 B1u 35 B2u 36 B3u 22 B1u 36 B2u 20 B2g + 2.352 2.365 2.370 2.375 2.382 2.386 2.391 2.401 + 33 B1g 37 B2u 40 Ag 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g + 2.414 2.417 2.465 2.469 2.487 2.499 2.510 2.522 + 38 B3u 18 Au 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au + 2.537 2.575 2.579 2.608 2.611 2.649 2.661 2.668 + 22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u + 2.676 2.716 2.717 2.732 2.736 2.755 2.769 2.777 + 36 B1g 23 B3g 21 Au 42 Ag 41 B3u 37 B1g 43 Ag 41 B2u + 2.777 2.794 2.845 2.854 2.907 2.955 2.976 2.986 + 25 B1u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u + 3.005 3.022 3.025 3.044 3.057 3.083 3.085 3.129 + 46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g + 3.139 3.165 3.175 3.212 3.293 3.312 3.376 3.384 + 24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag + 3.420 3.440 3.446 3.473 3.490 3.515 3.519 3.527 + 25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au + 3.532 3.563 3.610 3.673 3.679 3.699 3.709 3.757 + 26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u + 3.761 3.789 3.793 3.840 3.843 3.875 3.877 3.891 + 44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u + 3.930 3.937 3.975 3.998 4.020 4.111 4.114 4.118 + 45 B1g 50 B2u 26 Au 50 B3u 46 B1g 47 B1g 28 B2g 28 B3g + 4.153 4.214 4.224 4.224 4.232 4.254 4.267 4.342 + 29 B2g 27 Au 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u + 4.368 4.380 4.439 4.469 4.508 4.508 4.511 4.533 + 53 Ag 28 Au 30 B3g 54 Ag 30 B2g 49 B1g 29 Au 52 B2u + 4.550 4.661 4.746 4.764 4.855 4.886 4.894 4.897 + 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u + 5.051 5.099 5.110 5.221 5.252 5.404 5.482 5.482 + 51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag + 5.578 5.593 5.649 5.675 5.742 5.794 5.810 5.837 + 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g + 5.926 5.952 5.958 5.983 5.994 6.011 6.040 6.114 + 59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 60 Ag + 6.114 6.131 6.140 6.172 6.202 6.254 6.262 6.268 + 58 B3u 36 B1u 33 B2g 33 B3g 34 B2g 57 B2u 32 Au 61 Ag + 6.302 6.328 6.340 6.371 6.378 6.383 6.391 6.416 + 58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g + 6.464 6.470 6.491 6.499 6.528 6.533 6.538 6.568 + 56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag + 6.616 6.617 6.642 6.646 6.668 6.683 6.726 6.758 + 57 B1g 36 B3g 34 Au 39 B1u 61 B3u 37 B2g 64 Ag 61 B2u + 6.770 6.802 6.817 6.841 6.862 6.876 6.904 6.931 + 37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u + 6.941 6.986 7.015 7.044 7.054 7.094 7.126 7.195 + 63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g + 7.235 7.238 7.259 7.325 7.344 7.371 7.381 7.391 + 61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u + 7.473 7.523 7.547 7.596 7.606 7.626 7.644 7.709 + 37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g + 7.715 7.744 7.823 7.869 7.869 7.892 7.967 8.032 + 66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u + 8.061 8.067 8.102 8.220 8.244 8.258 8.319 8.330 + 68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u + 8.355 8.434 8.449 8.507 8.529 8.539 8.543 8.641 + 71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au + 8.649 8.726 8.783 8.792 8.858 8.891 8.895 9.005 + 67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u + 9.014 9.039 9.044 9.215 9.235 9.244 9.245 9.300 + 71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B2u 72 B3u 43 Au + 9.320 9.339 9.400 9.421 9.430 9.497 9.535 9.577 + 70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g + 9.619 9.671 9.701 9.809 9.867 9.906 9.915 9.951 + 74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u + 9.977 10.110 10.304 10.355 10.375 10.431 10.443 10.535 + 73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag + 10.549 10.714 10.868 10.948 11.106 11.225 11.376 11.411 + 74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u + 11.460 12.314 12.471 12.970 13.096 13.849 25.056 25.215 + 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u + 25.321 25.543 + 79 B1g 80 B3u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.722292 0.478342 + 2 C -0.722292 0.478342 + 3 C -0.722292 0.478342 + 4 C -0.722292 0.478342 + 5 H 0.722292 0.021658 + 6 H 0.722292 0.021658 + 7 H 0.722292 0.021658 + 8 H 0.722292 0.021658 + -------------------------------------------------------- + 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 -20.3597 XY 0.0000 YY -22.2336 + XZ 0.0000 YZ 0.0000 ZZ -27.0183 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY 0.0000 XXZ 0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ 0.0000 YZZ -0.0000 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -132.0827 XXXY 0.0000 XXYY -31.2174 + XYYY 0.0000 YYYY -114.3847 XXXZ -0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -31.8660 XYZZ 0.0000 YYZZ -28.9992 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -33.2565 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar211:47:022021TueMar211:47:022021\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: 8104.29s(wall), 8096.51s(cpu) + Tue Mar 2 11:47:02 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/lc_wpbe08/AVTZ/CBD_sf_td_lc_wpbe08_avtz.inp b/SF-TDDFT/lc_wpbe08/AVTZ/CBD_sf_td_lc_wpbe08_avtz.inp new file mode 100644 index 0000000..4418c68 --- /dev/null +++ b/SF-TDDFT/lc_wpbe08/AVTZ/CBD_sf_td_lc_wpbe08_avtz.inp @@ -0,0 +1,31 @@ +$comment +SF-LC-wPBE08 +$end + +$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 = LC-wPBE08 +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/lc_wpbe08/AVTZ/CBD_sf_td_lc_wpbe08_avtz.log b/SF-TDDFT/lc_wpbe08/AVTZ/CBD_sf_td_lc_wpbe08_avtz.log new file mode 100644 index 0000000..4d8c346 --- /dev/null +++ b/SF-TDDFT/lc_wpbe08/AVTZ/CBD_sf_td_lc_wpbe08_avtz.log @@ -0,0 +1,580 @@ + +Running Job 1 of 1 AVTZ/CBD_sf_td_lc_wpbe08_avtz.inp +qchem AVTZ/CBD_sf_td_lc_wpbe08_avtz.inp_32315.0 /mnt/beegfs/tmpdir/qchem32315/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_lc_wpbe08_avtz.inp_32315.0 /mnt/beegfs/tmpdir/qchem32315/ + 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 Tue Mar 2 08:24:45 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem32315// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-LC-wPBE08 +$end + +$molecule +0 3 +C -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 = LC-wPBE08 +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: wPBE + LR-HF Correlation: PBE + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.7902013305 1.19e-02 + 2 -154.5334728728 7.75e-04 + 3 -154.5558379715 3.71e-04 + 4 -154.5609028606 9.45e-05 + 5 -154.5613404825 1.03e-05 + 6 -154.5613509738 3.51e-06 + 7 -154.5613524096 1.17e-06 + 8 -154.5613525756 2.75e-07 + 9 -154.5613526034 4.16e-08 + 10 -154.5613526031 8.83e-09 + 11 -154.5613525976 2.56e-09 + 12 -154.5613525975 1.20e-09 + 13 -154.5613526079 2.01e-09 + 14 -154.5613525762 8.83e-09 + 15 -154.5613525868 7.62e-09 + 16 -154.5613525978 1.81e-09 + 17 -154.5613525809 5.58e-09 + 18 -154.5613525959 2.18e-09 + 19 -154.5613526146 2.24e-09 + 20 -154.5613525986 9.70e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 197.57s wall 198.00s + = 2.007908074 + SCF energy in the final basis set = -154.5613525986 + Total energy in the final basis set = -154.5613525986 + + 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 0.008531 0.000620 + 2 0 20 0.004264 0.000690 + 3 0 20 0.003553 0.002052 + 4 2 18 0.000972 0.000291 + 5 3 17 0.001566 0.001095 + 6 6 14 0.002373 0.001048 + 7 10 10 0.001234 0.000640 + 8 12 8 0.000227 0.000103 + 9 16 4 0.000048 0.000021 + 10 18 2 0.000013 0.000005 + 11 19 1 0.000008 0.000001 + 12 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) = -0.6671 + Total energy for state 1: -154.58586782 au + : 0.0189 + S( 2) --> S( 1) amplitude = 0.9840 alpha + + Excited state 2: excitation energy (eV) = 1.2296 + Total energy for state 2: -154.51616707 au + : 1.9843 + S( 1) --> S( 1) amplitude = 0.6112 alpha + S( 2) --> V( 4) amplitude = 0.7414 alpha + S( 2) --> V( 12) amplitude = -0.2498 alpha + + Excited state 3: excitation energy (eV) = 1.7474 + Total energy for state 3: -154.49713740 au + : 0.0443 + S( 1) --> S( 1) amplitude = 0.7758 alpha + S( 2) --> V( 4) amplitude = -0.5875 alpha + S( 2) --> V( 12) amplitude = 0.1864 alpha + + Excited state 4: excitation energy (eV) = 3.6808 + Total energy for state 4: -154.42608428 au + : 0.0312 + S( 1) --> V( 4) amplitude = 0.9346 alpha + S( 1) --> V( 12) amplitude = -0.3189 alpha + + Excited state 5: excitation energy (eV) = 4.2707 + Total energy for state 5: -154.40440801 au + : 1.0173 + D( 13) --> S( 1) amplitude = 0.9791 + + Excited state 6: excitation energy (eV) = 4.4139 + Total energy for state 6: -154.39914510 au + : 1.0116 + S( 2) --> S( 2) amplitude = 0.9180 alpha + S( 2) --> V( 16) amplitude = -0.3742 alpha + + Excited state 7: excitation energy (eV) = 4.7591 + Total energy for state 7: -154.38645872 au + : 1.0107 + S( 2) --> V( 1) amplitude = 0.8144 alpha + S( 2) --> V( 7) amplitude = 0.4599 alpha + S( 2) --> V( 18) amplitude = 0.1681 alpha + S( 2) --> V( 20) amplitude = -0.2449 alpha + + Excited state 8: excitation energy (eV) = 4.8676 + Total energy for state 8: -154.38247314 au + : 1.0135 + S( 2) --> V( 2) amplitude = 0.8812 alpha + S( 2) --> V( 8) amplitude = 0.4047 alpha + S( 2) --> V( 15) amplitude = -0.1596 alpha + + Excited state 9: excitation energy (eV) = 5.3533 + Total energy for state 9: -154.36462225 au + : 1.0113 + S( 2) --> V( 5) amplitude = 0.9906 alpha + + Excited state 10: excitation energy (eV) = 5.5469 + Total energy for state 10: -154.35750762 au + : 1.0084 + D( 10) --> S( 1) amplitude = -0.5485 + S( 2) --> V( 13) amplitude = 0.4654 alpha + S( 2) --> V( 21) amplitude = 0.6701 alpha + + Excited state 11: excitation energy (eV) = 5.6085 + Total energy for state 11: -154.35524576 au + : 1.0118 + S( 2) --> V( 3) amplitude = 0.8899 alpha + S( 2) --> V( 11) amplitude = -0.4112 alpha + + Excited state 12: excitation energy (eV) = 5.6340 + Total energy for state 12: -154.35430753 au + : 1.0111 + S( 2) --> S( 2) amplitude = 0.1601 alpha + S( 2) --> V( 9) amplitude = 0.9000 alpha + S( 2) --> V( 16) amplitude = 0.2172 alpha + S( 2) --> V( 22) amplitude = 0.2747 alpha + S( 2) --> V( 31) amplitude = 0.1644 alpha + + Excited state 13: excitation energy (eV) = 5.9269 + Total energy for state 13: -154.34354259 au + : 1.0115 + S( 2) --> V( 1) amplitude = -0.5062 alpha + S( 2) --> V( 7) amplitude = 0.5353 alpha + S( 2) --> V( 18) amplitude = 0.1602 alpha + S( 2) --> V( 20) amplitude = -0.6054 alpha + S( 2) --> V( 35) amplitude = 0.1677 alpha + + Excited state 14: excitation energy (eV) = 6.0278 + Total energy for state 14: -154.33983543 au + : 1.0127 + S( 2) --> V( 6) amplitude = 0.9757 alpha + S( 2) --> V( 26) amplitude = -0.1795 alpha + + Excited state 15: excitation energy (eV) = 6.2206 + Total energy for state 15: -154.33274875 au + : 1.0259 + D( 12) --> S( 1) amplitude = 0.9771 + + Excited state 16: excitation energy (eV) = 6.2466 + Total energy for state 16: -154.33179431 au + : 1.0208 + D( 11) --> S( 1) amplitude = 0.4754 + D( 13) --> V( 4) amplitude = -0.8195 + D( 13) --> V( 12) amplitude = 0.2813 + + Excited state 17: excitation energy (eV) = 6.5206 + Total energy for state 17: -154.32172410 au + : 1.0085 + S( 2) --> V( 10) amplitude = 0.9794 alpha + + Excited state 18: excitation energy (eV) = 6.6203 + Total energy for state 18: -154.31805947 au + : 1.0118 + S( 2) --> V( 4) amplitude = 0.3186 alpha + S( 2) --> V( 12) amplitude = 0.9328 alpha + + Excited state 19: excitation energy (eV) = 6.6685 + Total energy for state 19: -154.31628811 au + : 1.0125 + S( 2) --> V( 2) amplitude = -0.4264 alpha + S( 2) --> V( 8) amplitude = 0.8396 alpha + S( 2) --> V( 19) amplitude = -0.1615 alpha + S( 2) --> V( 24) amplitude = 0.2470 alpha + + Excited state 20: excitation energy (eV) = 6.7746 + Total energy for state 20: -154.31238919 au + : 1.0168 + S( 1) --> S( 2) amplitude = 0.8865 alpha + S( 1) --> V( 16) amplitude = -0.3739 alpha + S( 2) --> V( 3) amplitude = -0.1788 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 693.58s + System time 0.00s + Wall time 711.65s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.161 -10.161 -10.161 -10.160 -1.059 -0.853 -0.781 -0.670 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.667 -0.547 -0.532 -0.531 -0.448 -0.349 -0.261 + 2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.030 0.035 0.036 0.048 0.092 0.100 0.106 0.107 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 1 Au 5 B3u + 0.109 0.112 0.113 0.115 0.128 0.137 0.137 0.139 + 5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 8 Ag 6 B2u + 0.156 0.164 0.204 0.211 0.217 0.241 0.260 0.266 + 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u + 0.272 0.290 0.298 0.311 0.320 0.325 0.328 0.328 + 3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 3 B3g 11 Ag + 0.335 0.346 0.366 0.378 0.379 0.385 0.389 0.415 + 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 3 Au 4 B2g 10 B2u + 0.423 0.429 0.448 0.453 0.467 0.477 0.478 0.479 + 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 14 Ag 12 B2u + 0.482 0.495 0.497 0.498 0.526 0.547 0.558 0.560 + 4 Au 10 B1g 13 B2u 13 B3u 6 B1u 5 Au 11 B1g 5 B2g + 0.575 0.583 0.619 0.626 0.667 0.689 0.699 0.711 + 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u + 0.711 0.719 0.721 0.733 0.761 0.793 0.809 0.828 + 14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u + 0.852 0.853 0.860 0.897 0.898 0.902 0.903 0.916 + 8 B1u 15 B1g 16 B2u 18 Ag 7 B3g 7 B2g 17 B3u 17 B2u + 0.923 0.930 0.973 0.976 0.977 0.991 1.002 1.010 + 16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u + 1.020 1.065 1.065 1.067 1.079 1.092 1.111 1.129 + 17 B1g 19 B2u 21 Ag 19 B3u 10 B1u 7 Au 22 Ag 20 B2u + 1.134 1.149 1.151 1.162 1.171 1.199 1.210 1.211 + 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g + 1.224 1.245 1.290 1.291 1.322 1.347 1.347 1.365 + 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 22 B3u 21 B1g 24 Ag + 1.374 1.397 1.421 1.464 1.480 1.480 1.482 1.510 + 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g + 1.519 1.596 1.618 1.623 1.642 1.654 1.705 1.716 + 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u + 1.722 1.735 1.757 1.783 1.792 1.794 1.832 1.854 + 25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u + 1.864 1.878 1.897 1.899 1.931 1.965 1.991 1.998 + 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g + 2.010 2.062 2.066 2.132 2.141 2.162 2.226 2.253 + 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u + 2.257 2.291 2.315 2.331 2.479 2.564 2.598 2.716 + 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g + 2.794 2.821 2.856 2.871 2.936 2.955 2.979 3.004 + 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u + 3.022 3.023 3.049 3.114 3.130 3.131 3.152 3.244 + 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g + 3.261 3.301 3.313 3.323 3.346 3.346 3.373 3.374 + 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 33 B3u 36 Ag + 3.403 3.416 3.448 3.496 3.541 3.556 3.581 3.589 + 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g + 3.591 3.647 3.663 3.677 3.693 3.732 3.764 3.772 + 34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u + 3.818 3.840 3.853 3.856 3.880 3.892 3.956 3.958 + 36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u + 3.972 3.998 4.015 4.059 4.110 4.117 4.146 4.164 + 35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u + 4.246 4.286 4.360 4.369 4.388 4.399 4.414 4.419 + 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u + 4.455 4.577 4.643 4.672 4.711 4.821 4.835 4.845 + 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g + 4.854 4.861 4.934 4.951 4.966 5.033 5.149 5.238 + 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u + 5.262 5.313 5.436 5.454 5.485 5.501 5.586 5.783 + 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag + 5.843 5.850 5.944 6.136 6.165 6.488 6.688 6.701 + 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g + 7.392 14.111 16.287 16.704 16.736 + 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + + Beta MOs, Unrestricted + -- Occupied -- +-10.154 -10.154 -10.154 -10.153 -1.035 -0.820 -0.752 -0.661 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.651 -0.525 -0.520 -0.439 -0.431 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + -0.013 0.030 0.036 0.036 0.048 0.050 0.096 0.100 + 1 B2g 5 Ag 4 B3u 4 B2u 3 B1g 1 B3g 2 B1u 6 Ag + 0.108 0.110 0.115 0.119 0.129 0.130 0.130 0.138 + 5 B3u 5 B2u 7 Ag 2 B2g 4 B1g 2 B3g 1 Au 6 B3u + 0.139 0.139 0.164 0.207 0.220 0.223 0.233 0.246 + 6 B2u 8 Ag 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag + 0.265 0.271 0.277 0.291 0.301 0.314 0.327 0.327 + 6 B1g 8 B2u 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g + 0.332 0.334 0.349 0.351 0.375 0.382 0.391 0.397 + 11 Ag 3 B3g 8 B1g 4 B1u 10 B3u 12 Ag 4 B3g 4 B2g + 0.406 0.418 0.425 0.430 0.459 0.464 0.479 0.480 + 3 Au 10 B2u 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 14 Ag + 0.488 0.489 0.491 0.501 0.501 0.503 0.541 0.549 + 4 Au 12 B2u 5 B1u 13 B3u 10 B1g 13 B2u 6 B1u 5 Au + 0.565 0.573 0.586 0.588 0.621 0.628 0.670 0.691 + 11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u + 0.703 0.714 0.717 0.723 0.734 0.753 0.769 0.796 + 16 Ag 15 B2u 14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u + 0.826 0.853 0.861 0.867 0.874 0.904 0.906 0.907 + 6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 18 Ag 17 B3u + 0.909 0.920 0.933 0.936 0.983 0.990 0.991 1.003 + 7 B2g 17 B2u 16 B1g 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g + 1.018 1.023 1.029 1.069 1.076 1.077 1.085 1.104 + 18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au + 1.115 1.132 1.135 1.154 1.159 1.181 1.189 1.208 + 22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 19 B1g + 1.221 1.223 1.228 1.248 1.294 1.308 1.327 1.351 + 10 B3g 10 B2g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g + 1.355 1.373 1.387 1.404 1.428 1.472 1.488 1.492 + 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 10 Au + 1.495 1.538 1.545 1.600 1.629 1.640 1.655 1.669 + 12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u + 1.727 1.729 1.738 1.752 1.763 1.797 1.811 1.816 + 11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u + 1.844 1.858 1.885 1.897 1.903 1.914 1.940 1.978 + 24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u + 2.005 2.010 2.023 2.070 2.084 2.139 2.155 2.169 + 27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u + 2.246 2.262 2.286 2.293 2.325 2.341 2.503 2.595 + 13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u + 2.613 2.723 2.803 2.838 2.867 2.907 2.951 2.978 + 30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u + 3.016 3.028 3.032 3.039 3.085 3.136 3.138 3.150 + 15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u + 3.170 3.270 3.275 3.318 3.330 3.345 3.354 3.370 + 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g + 3.384 3.394 3.431 3.439 3.471 3.518 3.556 3.567 + 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag + 3.599 3.603 3.614 3.668 3.689 3.700 3.722 3.746 + 34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag + 3.777 3.784 3.832 3.864 3.867 3.874 3.899 3.926 + 17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g + 3.962 3.965 3.997 4.018 4.019 4.064 4.130 4.144 + 37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au + 4.171 4.175 4.263 4.293 4.374 4.380 4.397 4.423 + 19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u + 4.431 4.432 4.463 4.585 4.648 4.693 4.716 4.825 + 20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag + 4.841 4.858 4.858 4.876 4.936 4.952 4.990 5.038 + 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g + 5.154 5.243 5.279 5.328 5.447 5.460 5.488 5.507 + 43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g + 5.592 5.787 5.851 5.854 5.963 6.142 6.167 6.493 + 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u + 6.692 6.708 7.397 14.123 16.297 16.714 16.747 + 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 -0.479738 0.517893 + 2 C -0.479738 0.517893 + 3 C -0.479738 0.517893 + 4 C -0.479738 0.517893 + 5 H 0.479738 -0.017893 + 6 H 0.479738 -0.017893 + 7 H 0.479738 -0.017893 + 8 H 0.479738 -0.017893 + -------------------------------------------------------- + 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 -20.3609 XY 0.0000 YY -22.2403 + XZ 0.0000 YZ 0.0000 ZZ -27.0586 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY -0.0000 XYY 0.0000 + YYY -0.0000 XXZ -0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ 0.0000 YZZ -0.0000 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -132.0663 XXXY 0.0000 XXYY -31.2328 + XYYY 0.0000 YYYY -114.4444 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -31.9220 XYZZ 0.0000 YYZZ -29.0749 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -33.4147 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar208:39:552021TueMar208:39:552021\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: 910.72s(wall), 891.66s(cpu) + Tue Mar 2 08:39:55 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/lc_wpbe08/q_chem b/SF-TDDFT/lc_wpbe08/q_chem new file mode 100755 index 0000000..65a0a32 --- /dev/null +++ b/SF-TDDFT/lc_wpbe08/q_chem @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name=SF-LC-wPBE08 +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem + +#g09 cbutadiene_opt.com + +qchem AVQZ/CBD_sf_td_lc_wpbe08_avqz.inp AVQZ/CBD_sf_td_lc_wpbe08_avqz.log + +