From d0faf9f87a8ca5a7e418e19c079020084c16e18a Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Thu, 21 Jan 2021 18:00:27 +0100 Subject: [PATCH] CBD outputs and inputs --- .../SF-ADC/cbutadiene_rect_sf_adc2_x.inp | 41 + .../SF-ADC/cbutadiene_rect_sf_adc3.inp | 41 + .../SF-ADC/cbutadiene_square_sf_adc2.inp | 39 + .../SF-ADC/cbutadiene_square_sf_adc2_x.inp | 37 + .../SF-ADC/cbutadiene_square_sf_adc2_x.log | 1384 +++++++++++++++++ .../SF-ADC/cbutadiene_square_sf_adc3.inp | 39 + .../SF-ADC/cbutadiene_square_sf_adc3.log | 1375 ++++++++++++++++ .../SF-CIS/cbutadiene_rect_sf_cis.inp | 42 + .../SF-CIS/cbutadiene_square_sf_cis.inp | 39 + .../SF-TDDFT/cbutadiene_rect_sf_b3lyp.inp | 42 + .../SF-TDDFT/cbutadiene_rect_sf_bhhlyp.inp | 42 + .../SF-TDDFT/cbutadiene_rect_sf_blyp.inp | 42 + .../SF-TDDFT/cbutadiene_square_sf_b3lyp.inp | 39 + .../SF-TDDFT/cbutadiene_square_sf_bhhlyp.inp | 40 + .../SF-TDDFT/cbutadiene_square_sf_blyp.inp | 39 + 15 files changed, 3281 insertions(+) create mode 100644 output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc2_x.inp create mode 100644 output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc3.inp create mode 100644 output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2.inp create mode 100644 output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2_x.inp create mode 100644 output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2_x.log create mode 100644 output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc3.inp create mode 100644 output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc3.log create mode 100644 output/cbutadiene/SF-CIS/cbutadiene_rect_sf_cis.inp create mode 100644 output/cbutadiene/SF-CIS/cbutadiene_square_sf_cis.inp create mode 100644 output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_b3lyp.inp create mode 100644 output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_bhhlyp.inp create mode 100644 output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_blyp.inp create mode 100644 output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_b3lyp.inp create mode 100644 output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_bhhlyp.inp create mode 100644 output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_blyp.inp diff --git a/output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc2_x.inp b/output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc2_x.inp new file mode 100644 index 0000000..326fa5c --- /dev/null +++ b/output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc2_x.inp @@ -0,0 +1,41 @@ +$comment +SF-ADC2-x +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2)-X +BASIS = CC-PVTZ +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 3 +EE_SINGLETS = 3 +N_FROZEN_CORE = 0 +SF_STATES = 2 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc3.inp b/output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc3.inp new file mode 100644 index 0000000..7c437de --- /dev/null +++ b/output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc3.inp @@ -0,0 +1,41 @@ +$comment +SF-ADC3 +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(3) +BASIS = CC-PVTZ +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 3 +EE_SINGLETS = 3 +N_FROZEN_CORE = 0 +SF_STATES = 2 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2.inp b/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2.inp new file mode 100644 index 0000000..11732f7 --- /dev/null +++ b/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2.inp @@ -0,0 +1,39 @@ +$comment +SF-ADC2 +$end + +$molecule +0 3 + C + C 1 cc + C 2 cc 1 ccc + C 3 cc 2 ccc 1 dihc + H 1 hc 2 hcc 3 dihh + H 2 hc 3 hcc 4 dihh + H 3 hc 4 hcc 1 dihh + H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2) +BASIS = CC-PVTZ +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 3 +EE_SINGLETS = 3 +N_FROZEN_CORE = 0 +SF_STATES = 2 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2_x.inp b/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2_x.inp new file mode 100644 index 0000000..8a557d0 --- /dev/null +++ b/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2_x.inp @@ -0,0 +1,37 @@ +$comment +SF-ADC2-X +$end + +$molecule +0 3 + C + C 1 cc + C 2 cc 1 ccc + C 3 cc 2 ccc 1 dihc + H 1 hc 2 hcc 3 dihh + H 2 hc 3 hcc 4 dihh + H 3 hc 4 hcc 1 dihh + H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2)-X +BASIS = CC-PVTZ +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = 2 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +N_FROZEN_CORE = 0 +$end diff --git a/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2_x.log b/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2_x.log new file mode 100644 index 0000000..29bb016 --- /dev/null +++ b/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2_x.log @@ -0,0 +1,1384 @@ + +Running Job 1 of 1 cbutadiene_square_sf_adc2_x.inp +qchem cbutadiene_square_sf_adc2_x.inp_40961.0 /mnt/beegfs/tmpdir/qchem40961/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_adc2_x.inp_40961.0 /mnt/beegfs/tmpdir/qchem40961/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Wed Jan 13 08:34:06 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem40961// + 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-ADC2-X +$end + +$molecule +0 3 +C +C 1 cc +C 2 cc 1 ccc +C 3 cc 2 ccc 1 dihc +H 1 hc 2 hcc 3 dihh +H 2 hc 3 hcc 4 dihh +H 3 hc 4 hcc 1 dihh +H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2)-X +BASIS = CC-PVTZ +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = 2 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +N_FROZEN_CORE = 0 +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0175266581 -0.0000000000 -0.0000000000 + 2 C -0.0000000000 1.0175266581 0.0000000000 + 3 C -1.0175266581 0.0000000000 0.0000000000 + 4 C -0.0000000000 -1.0175266581 -0.0000000000 + 5 H 2.0905266581 -0.0000000000 -0.0000000000 + 6 H -0.0000000000 2.0905266581 -0.0000000000 + 7 H -2.0905266581 -0.0000000000 0.0000000000 + 8 H 0.0000000000 -2.0905266581 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.49319151 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is cc-pVTZ + There are 64 shells and 200 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.439000 + C ( 3) 2.035053 1.439000 + C ( 4) 1.439000 2.035053 1.439000 + H ( 5) 1.073000 2.325008 3.108053 2.325008 + H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 + H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 + H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 + H ( 7) + H ( 8) 2.956451 + + A cutoff of 1.0D-11 yielded 2048 shell pairs + There are 20278 function pairs + Smallest overlap matrix eigenvalue = 3.56E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 10.376820 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -32.2778287546 4.66E-02 + 2 -98.0509551843 1.29E-01 + 3 -103.5055709772 1.23E-01 + 4 -103.6380244370 1.23E-01 + 5 -103.6118979944 1.23E-01 + 6 -103.5764953164 1.23E-01 + 7 -103.5618163860 1.23E-01 + 8 -103.5701634681 1.23E-01 + 9 -103.6151767669 1.23E-01 + 10 -139.3038504835 4.03E-02 + 11 -148.4507452223 3.08E-02 + 12 -153.4106749383 6.56E-03 + 13 -153.6814538298 1.93E-03 + 14 -153.7033688819 3.30E-04 + 15 -153.7049555453 8.08E-05 + 16 -153.7052979512 2.45E-05 + 17 -153.7054247359 9.70E-06 + 18 -153.7054702252 4.00E-06 + 19 -153.7054802701 6.47E-07 + 20 -153.7054804596 1.97E-07 + 21 -153.7054804823 5.49E-08 + 22 -153.7054804865 1.36E-08 + 23 -153.7054804871 4.29E-09 Convergence criterion met + --------------------------------------- + = 2.0174 + SCF time: CPU 37.02 s wall 40.46 s + SCF energy in the final basis set = -153.70548049 + Total energy in the final basis set = -153.70548049 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297 + 6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 8 Ag 5 B3u 5 B2u + 0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488 + 2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 6 B3u 6 B2u 9 Ag + 0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645 + 10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u + 0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936 + 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag + 1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198 + 14 Ag 15 Ag 16 Ag 5 B1g 10 B2u 10 B3u 6 B1u 4 B2g + 1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380 + 4 B3g 7 B1u 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u 7 B1g + 1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611 + 2 Au 17 Ag 18 Ag 5 B2g 5 B3g 13 B3u 13 B2u 19 Ag + 1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079 + 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u 14 B3u 6 B2g + 2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663 + 6 B3g 22 Ag 9 B1g 15 B3u 15 B2u 23 Ag 24 Ag 3 Au + 2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846 + 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g 17 B3u 17 B2u + 2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205 + 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g 12 B1g 26 Ag + 3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387 + 19 B3u 19 B2u 27 Ag 8 B2g 8 B3g 13 B1u 4 Au 9 B2g + 3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483 + 9 B3g 14 B1u 20 B3u 20 B2u 28 Ag 5 Au 10 B3g 10 B2g + 3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808 + 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au 22 B3u 22 B2u + 3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920 + 15 B1u 14 B1g 11 B3g 11 B2g 31 Ag 23 B2u 23 B3u 16 B1u + 3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168 + 32 Ag 7 Au 24 B3u 24 B2u 15 B1g 12 B2g 12 B3g 17 B1u + 4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500 + 25 B3u 25 B2u 18 B1u 16 B1g 33 Ag 13 B2g 13 B3g 34 Ag + 4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775 + 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g 17 B1g 36 Ag + 4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173 + 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag 28 B3u 28 B2u + 5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483 + 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u 29 B3u 29 B2u + 5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687 + 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag 42 Ag 21 B1g + 6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396 + 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag 33 B3u 33 B2u + 8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612 + 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag 35 B3u 35 B2u + 30.833 + 48 Ag + + Beta MOs, Unrestricted + -- Occupied -- +-11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.688 -0.534 -0.505 -0.505 -0.383 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305 + 1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u + 0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509 + 5 B2u 8 Ag 2 B1g 3 B1u 3 B1g 6 B3u 6 B2u 9 Ag + 0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636 + 10 Ag 2 B2g 2 B3g 11 Ag 7 B3u 7 B2u 12 Ag 4 B1u + 0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919 + 8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g + 0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172 + 3 B3g 13 Ag 14 Ag 15 Ag 5 B1g 16 Ag 10 B2u 10 B3u + 1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371 + 6 B1u 7 B1u 4 B2g 4 B3g 11 B3u 11 B2u 6 B1g 12 B3u + 1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543 + 12 B2u 7 B1g 2 Au 17 Ag 18 Ag 13 B3u 13 B2u 5 B2g + 1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906 + 5 B3g 19 Ag 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u + 1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636 + 14 B3u 22 Ag 6 B2g 6 B3g 9 B1g 15 B3u 15 B2u 23 Ag + 2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810 + 24 Ag 3 Au 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g + 2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109 + 17 B3u 17 B2u 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g + 3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344 + 12 B1g 19 B3u 19 B2u 26 Ag 27 Ag 8 B2g 8 B3g 13 B1u + 3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491 + 4 Au 9 B2g 9 B3g 14 B1u 28 Ag 20 B3u 20 B2u 5 Au + 3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809 + 10 B3g 10 B2g 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au + 3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917 + 22 B3u 22 B2u 14 B1g 15 B1u 31 Ag 11 B3g 11 B2g 23 B2u + 3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169 + 23 B3u 16 B1u 32 Ag 24 B3u 24 B2u 7 Au 15 B1g 17 B1u + 4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337 + 12 B2g 12 B3g 25 B3u 25 B2u 16 B1g 18 B1u 33 Ag 13 B2g + 4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706 + 13 B3g 34 Ag 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g + 4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158 + 17 B1g 36 Ag 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag + 5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484 + 28 B3u 28 B2u 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u + 5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121 + 29 B3u 29 B2u 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag + 6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211 + 42 Ag 21 B1g 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag + 8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984 + 33 B3u 33 B2u 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag + 17.617 17.617 30.836 + 35 B3u 35 B2u 48 Ag + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -153.7054804871 a.u. + Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 91.590122, 91.590121, 20.380120] + Total [a.u.]: 203.560363 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.6857081472 a.u. + Total energy: -154.3911886343 a.u. + Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 91.514834, 91.514833, 20.065492] + Total [a.u.]: 203.095159 +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.893e-01 5.572e-01 0.1293 n n Guess. + 1 4 0 1.200e-01 1.870e-01 -0.0077 n n + 2 6 0 3.775e-02 5.894e-02 -0.0234 n n + 3 8 0 1.203e-02 1.874e-02 -0.0253 n n + 4 10 0 3.057e-03 4.643e-03 -0.0255 n n + 5 4 0 1.088e-03 1.690e-03 -0.0255 n n Subspace collapsed. + 6 6 0 5.327e-04 8.852e-04 -0.0255 n n + 7 8 0 1.777e-04 3.157e-04 -0.0255 n n + 8 10 0 6.931e-05 1.295e-04 -0.0255 n n + 9 4 0 2.913e-05 5.512e-05 -0.0255 n n Subspace collapsed. + 10 6 0 1.679e-05 3.279e-05 -0.0255 n n + 11 8 0 5.185e-06 1.015e-05 -0.0255 n n + 12 10 1 2.001e-06 3.930e-06 -0.0255 n y + 13 4 1 8.351e-07 1.652e-06 -0.0255 n y Subspace collapsed. + 14 6 2 4.162e-07 8.264e-07 -0.0255 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0255 a.u. (converged) + State 1: excitation energy = -0.0175 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.241e-01 6.098e-01 0.2036 n n Guess. + 1 4 0 1.059e-01 1.667e-01 0.0386 n n + 2 6 0 4.165e-02 6.930e-02 0.0196 n n + 3 8 0 1.478e-02 2.606e-02 0.0160 n n + 4 10 0 3.808e-03 6.730e-03 0.0157 n n + 5 4 0 1.223e-03 2.226e-03 0.0157 n n Subspace collapsed. + 6 6 0 5.633e-04 1.058e-03 0.0157 n n + 7 8 0 1.679e-04 3.145e-04 0.0157 n n + 8 10 0 7.080e-05 1.356e-04 0.0157 n n + 9 4 0 2.508e-05 4.729e-05 0.0157 n n Subspace collapsed. + 10 6 0 1.147e-05 2.203e-05 0.0157 n n + 11 8 0 3.265e-06 6.311e-06 0.0157 n n + 12 10 1 1.376e-06 2.666e-06 0.0157 n y + 13 4 2 4.995e-07 9.732e-07 0.0157 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0157 a.u. (converged) + State 1: excitation energy = 0.0404 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.134e-01 4.436e-01 0.3487 n n Guess. + 1 4 0 1.052e-01 1.503e-01 0.2286 n n + 2 6 0 4.236e-02 6.408e-02 0.2136 n n + 3 8 0 2.139e-02 3.471e-02 0.2110 n n + 4 10 0 1.201e-02 2.032e-02 0.2104 n n + 5 4 0 6.320e-03 1.003e-02 0.2103 n n Subspace collapsed. + 6 6 0 6.617e-03 1.133e-02 0.2102 n n + 7 8 0 5.276e-03 9.824e-03 0.2102 n n + 8 10 0 4.699e-03 9.184e-03 0.2101 n n + 9 4 0 3.810e-03 7.501e-03 0.2101 n n Subspace collapsed. + 10 6 0 7.891e-03 1.565e-02 0.2101 n n + 11 8 0 2.177e-02 4.351e-02 0.2101 n n + 12 10 0 3.759e-02 7.516e-02 0.2101 n n + 13 4 0 2.051e-02 4.101e-02 0.2101 n n Subspace collapsed. + 14 6 0 1.957e-02 3.913e-02 0.2101 n n + 15 8 0 1.294e-02 2.587e-02 0.2101 n n + 16 10 0 7.314e-03 1.463e-02 0.2101 n n + 17 4 0 4.888e-03 9.775e-03 0.2101 n n Subspace collapsed. + 18 6 0 5.391e-03 1.078e-02 0.2101 n n + 19 8 0 4.598e-03 9.195e-03 0.2101 n n + 20 10 0 4.348e-03 8.695e-03 0.2101 n n + 21 4 0 2.113e-03 4.226e-03 0.2101 n n Subspace collapsed. + 22 6 0 1.866e-03 3.733e-03 0.2101 n n + 23 8 0 1.192e-03 2.384e-03 0.2101 n n + 24 10 0 9.037e-04 1.807e-03 0.2101 n n + 25 4 0 6.330e-04 1.266e-03 0.2101 n n Subspace collapsed. + 26 6 0 7.409e-04 1.482e-03 0.2101 n n + 27 8 0 5.569e-04 1.114e-03 0.2101 n n + 28 10 0 7.044e-04 1.409e-03 0.2101 n n + 29 4 0 3.211e-04 6.423e-04 0.2101 n n Subspace collapsed. + 30 6 0 2.948e-04 5.895e-04 0.2101 n n + 31 8 0 1.860e-04 3.719e-04 0.2101 n n + 32 10 0 1.996e-04 3.991e-04 0.2101 n n + 33 4 1 1.287e-04 2.575e-04 0.2101 y n Subspace collapsed. + 34 6 1 1.508e-04 3.017e-04 0.2101 y n + 35 8 1 1.096e-04 2.191e-04 0.2101 y n + 36 10 1 1.524e-04 3.047e-04 0.2101 y n + 37 4 1 6.945e-05 1.389e-04 0.2101 y n Subspace collapsed. + 38 6 1 6.422e-05 1.284e-04 0.2101 y n + 39 8 1 4.128e-05 8.256e-05 0.2101 y n + 40 10 1 4.665e-05 9.329e-05 0.2101 y n + 41 4 1 2.928e-05 5.855e-05 0.2101 y n Subspace collapsed. + 42 6 1 3.369e-05 6.738e-05 0.2101 y n + 43 8 1 2.438e-05 4.877e-05 0.2101 y n + 44 10 1 3.471e-05 6.943e-05 0.2101 y n + 45 4 1 1.572e-05 3.145e-05 0.2101 y n Subspace collapsed. + 46 6 1 1.502e-05 3.004e-05 0.2101 y n + 47 8 1 9.597e-06 1.919e-05 0.2101 y n + 48 10 1 1.106e-05 2.212e-05 0.2101 y n + 49 4 1 6.877e-06 1.375e-05 0.2101 y n Subspace collapsed. + 50 6 1 7.877e-06 1.575e-05 0.2101 y n + 51 8 1 5.659e-06 1.132e-05 0.2101 y n + 52 10 1 8.068e-06 1.614e-05 0.2101 y n + 53 4 1 3.654e-06 7.307e-06 0.2101 y n Subspace collapsed. + 54 6 1 3.594e-06 7.187e-06 0.2101 y n + 55 8 1 2.253e-06 4.507e-06 0.2101 y n + 56 10 1 2.624e-06 5.248e-06 0.2101 y n + 57 4 1 1.625e-06 3.250e-06 0.2101 y n Subspace collapsed. + 58 6 1 1.872e-06 3.744e-06 0.2101 y n + 59 8 1 1.339e-06 2.678e-06 0.2101 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2101 a.u. (converged) + State 1: excitation energy = 0.2265 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.134e-01 4.436e-01 0.3487 n n Guess. + 1 4 0 1.052e-01 1.503e-01 0.2286 n n + 2 6 0 4.236e-02 6.408e-02 0.2136 n n + 3 8 0 2.139e-02 3.471e-02 0.2110 n n + 4 10 0 1.202e-02 2.032e-02 0.2104 n n + 5 4 0 6.320e-03 1.003e-02 0.2103 n n Subspace collapsed. + 6 6 0 6.617e-03 1.133e-02 0.2102 n n + 7 8 0 5.277e-03 9.825e-03 0.2102 n n + 8 10 0 4.699e-03 9.184e-03 0.2101 n n + 9 4 0 3.810e-03 7.501e-03 0.2101 n n Subspace collapsed. + 10 6 0 7.891e-03 1.565e-02 0.2101 n n + 11 8 0 2.177e-02 4.351e-02 0.2101 n n + 12 10 0 3.759e-02 7.516e-02 0.2101 n n + 13 4 0 2.051e-02 4.101e-02 0.2101 n n Subspace collapsed. + 14 6 0 1.957e-02 3.913e-02 0.2101 n n + 15 8 0 1.294e-02 2.587e-02 0.2101 n n + 16 10 0 7.314e-03 1.462e-02 0.2101 n n + 17 4 0 4.888e-03 9.775e-03 0.2101 n n Subspace collapsed. + 18 6 0 5.391e-03 1.078e-02 0.2101 n n + 19 8 0 4.598e-03 9.195e-03 0.2101 n n + 20 10 0 4.348e-03 8.695e-03 0.2101 n n + 21 4 0 2.113e-03 4.226e-03 0.2101 n n Subspace collapsed. + 22 6 0 1.866e-03 3.733e-03 0.2101 n n + 23 8 0 1.192e-03 2.384e-03 0.2101 n n + 24 10 0 9.037e-04 1.807e-03 0.2101 n n + 25 4 0 6.330e-04 1.266e-03 0.2101 n n Subspace collapsed. + 26 6 0 7.409e-04 1.482e-03 0.2101 n n + 27 8 0 5.569e-04 1.114e-03 0.2101 n n + 28 10 0 7.044e-04 1.409e-03 0.2101 n n + 29 4 0 3.211e-04 6.423e-04 0.2101 n n Subspace collapsed. + 30 6 0 2.948e-04 5.895e-04 0.2101 n n + 31 8 0 1.860e-04 3.719e-04 0.2101 n n + 32 10 0 1.996e-04 3.991e-04 0.2101 n n + 33 4 1 1.287e-04 2.575e-04 0.2101 y n Subspace collapsed. + 34 6 1 1.508e-04 3.017e-04 0.2101 y n + 35 8 1 1.096e-04 2.191e-04 0.2101 y n + 36 10 1 1.524e-04 3.047e-04 0.2101 y n + 37 4 1 6.945e-05 1.389e-04 0.2101 y n Subspace collapsed. + 38 6 1 6.422e-05 1.284e-04 0.2101 y n + 39 8 1 4.128e-05 8.256e-05 0.2101 y n + 40 10 1 4.664e-05 9.329e-05 0.2101 y n + 41 4 1 2.928e-05 5.855e-05 0.2101 y n Subspace collapsed. + 42 6 1 3.369e-05 6.737e-05 0.2101 y n + 43 8 1 2.438e-05 4.877e-05 0.2101 y n + 44 10 1 3.471e-05 6.942e-05 0.2101 y n + 45 4 1 1.572e-05 3.145e-05 0.2101 y n Subspace collapsed. + 46 6 1 1.502e-05 3.004e-05 0.2101 y n + 47 8 1 9.597e-06 1.919e-05 0.2101 y n + 48 10 1 1.106e-05 2.212e-05 0.2101 y n + 49 4 1 6.877e-06 1.375e-05 0.2101 y n Subspace collapsed. + 50 6 1 7.877e-06 1.575e-05 0.2101 y n + 51 8 1 5.659e-06 1.132e-05 0.2101 y n + 52 10 1 8.068e-06 1.614e-05 0.2101 y n + 53 4 1 3.653e-06 7.307e-06 0.2101 y n Subspace collapsed. + 54 6 1 3.593e-06 7.187e-06 0.2101 y n + 55 8 1 2.253e-06 4.507e-06 0.2101 y n + 56 10 1 2.624e-06 5.247e-06 0.2101 y n + 57 4 1 1.625e-06 3.249e-06 0.2101 y n Subspace collapsed. + 58 6 1 1.872e-06 3.744e-06 0.2101 y n + 59 8 1 1.339e-06 2.678e-06 0.2101 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2101 a.u. (converged) + State 1: excitation energy = 0.2265 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep Au ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.196e-01 4.521e-01 0.3795 n n Guess. + 1 4 0 1.356e-01 1.960e-01 0.2559 n n + 2 6 0 5.034e-02 7.188e-02 0.2332 n n + 3 8 0 3.112e-02 4.431e-02 0.2278 n n + 4 10 0 2.124e-02 3.075e-02 0.2256 n n + 5 4 0 1.319e-02 1.933e-02 0.2250 n n Subspace collapsed. + 6 6 0 1.448e-02 2.096e-02 0.2244 n n + 7 8 0 1.127e-02 1.596e-02 0.2239 n n + 8 10 0 1.254e-02 2.344e-02 0.2233 n n + 9 4 0 8.877e-03 1.459e-02 0.2229 n n Subspace collapsed. + 10 6 0 1.920e-02 3.332e-02 0.2222 n n + 11 8 0 3.050e-02 5.216e-02 0.2207 n n + 12 10 0 3.806e-02 6.453e-02 0.2173 n n + 13 4 0 2.665e-02 4.281e-02 0.2147 n n Subspace collapsed. + 14 6 0 2.514e-02 3.642e-02 0.2126 n n + 15 8 0 1.186e-02 1.883e-02 0.2117 n n + 16 10 0 1.071e-02 2.005e-02 0.2116 n n + 17 4 0 8.224e-03 1.453e-02 0.2115 n n Subspace collapsed. + 18 6 0 1.400e-02 2.674e-02 0.2114 n n + 19 8 0 9.790e-03 1.753e-02 0.2113 n n + 20 10 0 9.393e-03 1.627e-02 0.2112 n n + 21 4 0 6.709e-03 1.287e-02 0.2112 n n Subspace collapsed. + 22 6 0 6.600e-03 1.289e-02 0.2111 n n + 23 8 0 3.381e-03 6.495e-03 0.2111 n n + 24 10 0 3.098e-03 6.023e-03 0.2111 n n + 25 4 0 2.579e-03 4.959e-03 0.2111 n n Subspace collapsed. + 26 6 0 3.866e-03 7.590e-03 0.2111 n n + 27 8 0 2.490e-03 4.794e-03 0.2111 n n + 28 10 0 2.517e-03 4.679e-03 0.2111 n n + 29 4 0 1.711e-03 3.348e-03 0.2111 n n Subspace collapsed. + 30 6 0 1.661e-03 3.278e-03 0.2111 n n + 31 8 0 8.705e-04 1.700e-03 0.2111 n n + 32 10 0 8.489e-04 1.665e-03 0.2111 n n + 33 4 0 6.809e-04 1.327e-03 0.2111 n n Subspace collapsed. + 34 6 0 9.463e-04 1.866e-03 0.2111 n n + 35 8 0 6.329e-04 1.233e-03 0.2111 n n + 36 10 0 7.267e-04 1.394e-03 0.2111 n n + 37 4 0 4.238e-04 8.329e-04 0.2111 n n Subspace collapsed. + 38 6 0 4.116e-04 8.144e-04 0.2111 n n + 39 8 0 2.290e-04 4.501e-04 0.2111 n n + 40 10 0 2.480e-04 4.903e-04 0.2111 n n + 41 4 0 1.817e-04 3.567e-04 0.2111 n n Subspace collapsed. + 42 6 0 2.404e-04 4.753e-04 0.2111 n n + 43 8 0 1.638e-04 3.212e-04 0.2111 n n + 44 10 0 2.184e-04 4.265e-04 0.2111 n n + 45 4 0 1.098e-04 2.167e-04 0.2111 n n Subspace collapsed. + 46 6 0 1.078e-04 2.138e-04 0.2111 n n + 47 8 0 6.245e-05 1.234e-04 0.2111 n n + 48 10 0 7.401e-05 1.470e-04 0.2111 n n + 49 4 0 5.092e-05 1.006e-04 0.2111 n n Subspace collapsed. + 50 6 0 6.624e-05 1.314e-04 0.2111 n n + 51 8 0 4.447e-05 8.770e-05 0.2111 n n + 52 10 0 6.551e-05 1.292e-04 0.2111 n n + 53 4 0 3.013e-05 5.970e-05 0.2111 n n Subspace collapsed. + 54 6 0 3.043e-05 6.053e-05 0.2111 n n + 55 8 0 1.777e-05 3.526e-05 0.2111 n n + 56 10 0 2.204e-05 4.391e-05 0.2111 n n + 57 4 0 1.473e-05 2.924e-05 0.2111 n n Subspace collapsed. + 58 6 0 1.921e-05 3.822e-05 0.2111 n n + 59 8 0 1.262e-05 2.502e-05 0.2111 n n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2111 a.u. (not converged) + State 1: excitation energy = 0.2120 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.105e-01 4.396e-01 0.3580 n n Guess. + 1 4 0 1.124e-01 1.628e-01 0.2392 n n + 2 6 0 4.259e-02 6.054e-02 0.2241 n n + 3 8 0 2.709e-02 3.853e-02 0.2205 n n + 4 10 0 1.569e-02 2.241e-02 0.2193 n n + 5 4 0 1.015e-02 1.449e-02 0.2190 n n Subspace collapsed. + 6 6 0 9.793e-03 1.428e-02 0.2187 n n + 7 8 0 6.049e-03 9.337e-03 0.2185 n n + 8 10 0 4.702e-03 7.336e-03 0.2184 n n + 9 4 0 3.277e-03 5.506e-03 0.2184 n n Subspace collapsed. + 10 6 0 1.046e-02 1.643e-02 0.2182 n n + 11 8 0 4.654e-02 7.904e-02 0.2170 n n + 12 10 0 5.578e-02 8.693e-02 0.2068 n n + 13 4 0 3.090e-02 4.751e-02 0.2034 n n Subspace collapsed. + 14 6 0 3.135e-02 5.045e-02 0.2012 n n + 15 8 0 1.335e-02 2.007e-02 0.2002 n n + 16 10 0 6.360e-03 9.521e-03 0.1999 n n + 17 4 0 4.463e-03 7.205e-03 0.1999 n n Subspace collapsed. + 18 6 0 4.079e-03 7.242e-03 0.1998 n n + 19 8 0 2.163e-03 3.665e-03 0.1998 n n + 20 10 0 2.482e-03 4.443e-03 0.1998 n n + 21 4 0 1.218e-03 2.229e-03 0.1998 n n Subspace collapsed. + 22 6 0 1.697e-03 3.138e-03 0.1998 n n + 23 8 0 1.164e-03 2.090e-03 0.1998 n n + 24 10 0 9.746e-04 1.669e-03 0.1998 n n + 25 4 0 6.657e-04 1.207e-03 0.1998 n n Subspace collapsed. + 26 6 0 6.038e-04 1.102e-03 0.1998 n n + 27 8 0 3.180e-04 5.609e-04 0.1998 n n + 28 10 0 4.865e-04 8.805e-04 0.1998 n n + 29 4 0 2.380e-04 4.364e-04 0.1998 n n Subspace collapsed. + 30 6 0 2.963e-04 5.362e-04 0.1998 n n + 31 8 0 1.992e-04 3.559e-04 0.1998 n n + 32 10 0 1.956e-04 3.397e-04 0.1998 n n + 33 4 0 1.293e-04 2.326e-04 0.1998 n n Subspace collapsed. + 34 6 0 1.180e-04 2.116e-04 0.1998 n n + 35 8 0 6.166e-05 1.093e-04 0.1998 n n + 36 10 0 1.001e-04 1.824e-04 0.1998 n n + 37 4 0 4.755e-05 8.640e-05 0.1998 n n Subspace collapsed. + 38 6 0 5.936e-05 1.053e-04 0.1998 n n + 39 8 0 3.917e-05 6.954e-05 0.1998 n n + 40 10 0 4.008e-05 6.959e-05 0.1998 n n + 41 4 0 2.626e-05 4.674e-05 0.1998 n n Subspace collapsed. + 42 6 0 2.394e-05 4.218e-05 0.1998 n n + 43 8 0 1.282e-05 2.288e-05 0.1998 n n + 44 10 0 2.062e-05 3.741e-05 0.1998 n n + 45 4 0 9.788e-06 1.763e-05 0.1998 n n Subspace collapsed. + 46 6 0 1.212e-05 2.112e-05 0.1998 n n + 47 8 0 7.917e-06 1.389e-05 0.1998 n n + 48 10 0 8.350e-06 1.439e-05 0.1998 n n + 49 4 0 5.352e-06 9.383e-06 0.1998 n n Subspace collapsed. + 50 6 0 4.936e-06 8.565e-06 0.1998 n n + 51 8 0 2.650e-06 4.704e-06 0.1998 n n + 52 10 0 4.290e-06 7.726e-06 0.1998 n n + 53 4 0 2.011e-06 3.575e-06 0.1998 n n Subspace collapsed. + 54 6 0 2.502e-06 4.290e-06 0.1998 n n + 55 8 0 1.626e-06 2.812e-06 0.1998 n n + 56 10 0 1.743e-06 2.968e-06 0.1998 n n + 57 4 0 1.105e-06 1.908e-06 0.1998 n n Subspace collapsed. + 58 6 0 1.022e-06 1.746e-06 0.1998 n n + 59 8 2 5.545e-07 9.766e-07 0.1998 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1998 a.u. (converged) + State 1: excitation energy = 0.2000 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.054e-01 6.148e-01 0.3476 n n Guess. + 1 4 0 2.496e-01 4.008e-01 0.2509 n n + 2 6 0 1.556e-01 2.595e-01 0.1655 n n + 3 8 0 6.680e-02 9.898e-02 0.1346 n n + 4 10 0 2.778e-02 4.196e-02 0.1281 n n + 5 4 0 1.158e-02 1.767e-02 0.1273 n n Subspace collapsed. + 6 6 0 6.921e-03 1.196e-02 0.1271 n n + 7 8 0 4.370e-03 8.147e-03 0.1271 n n + 8 10 0 4.471e-03 8.729e-03 0.1271 n n + 9 4 0 2.594e-03 5.113e-03 0.1271 n n Subspace collapsed. + 10 6 0 2.739e-03 5.450e-03 0.1271 n n + 11 8 0 2.684e-03 5.362e-03 0.1271 n n + 12 10 0 2.484e-03 4.966e-03 0.1271 n n + 13 4 0 1.033e-03 2.066e-03 0.1271 n n Subspace collapsed. + 14 6 0 8.926e-04 1.785e-03 0.1271 n n + 15 8 0 5.166e-04 1.033e-03 0.1271 n n + 16 10 0 5.999e-04 1.200e-03 0.1271 n n + 17 4 0 3.846e-04 7.691e-04 0.1271 n n Subspace collapsed. + 18 6 0 4.096e-04 8.192e-04 0.1271 n n + 19 8 1 3.652e-04 7.305e-04 0.1271 y n + 20 10 1 3.564e-04 7.128e-04 0.1271 y n + 21 4 1 1.694e-04 3.387e-04 0.1271 y n Subspace collapsed. + 22 6 1 1.853e-04 3.706e-04 0.1271 y n + 23 8 1 9.972e-05 1.994e-04 0.1271 y n + 24 10 1 1.009e-04 2.018e-04 0.1271 y n + 25 4 1 7.376e-05 1.475e-04 0.1271 y n Subspace collapsed. + 26 6 1 8.600e-05 1.720e-04 0.1271 y n + 27 8 1 6.998e-05 1.400e-04 0.1271 y n + 28 10 1 6.324e-05 1.265e-04 0.1271 y n + 29 4 1 3.365e-05 6.730e-05 0.1271 y n Subspace collapsed. + 30 6 1 3.289e-05 6.578e-05 0.1271 y n + 31 8 1 1.958e-05 3.916e-05 0.1271 y n + 32 10 1 1.948e-05 3.895e-05 0.1271 y n + 33 4 1 1.336e-05 2.672e-05 0.1271 y n Subspace collapsed. + 34 6 1 1.468e-05 2.936e-05 0.1271 y n + 35 8 1 1.166e-05 2.331e-05 0.1271 y n + 36 10 1 1.197e-05 2.394e-05 0.1271 y n + 37 4 1 5.622e-06 1.124e-05 0.1271 y n Subspace collapsed. + 38 6 1 5.319e-06 1.064e-05 0.1271 y n + 39 8 1 3.740e-06 7.479e-06 0.1271 y n + 40 9 1 3.548e-06 7.096e-06 0.1271 y n + 41 10 1 4.003e-06 8.006e-06 0.1271 y n + 42 3 1 1.744e-06 3.487e-06 0.1271 y n Subspace collapsed. + 43 4 1 1.427e-06 2.853e-06 0.1271 y n + 44 5 1 8.278e-07 1.656e-06 0.1271 y n + 45 6 1 7.830e-07 1.566e-06 0.1271 y n + 46 7 1 8.700e-07 1.740e-06 0.1271 y n + 47 8 1 8.236e-07 1.647e-06 0.1271 y n + 48 9 1 5.076e-07 1.015e-06 0.1271 y n + 49 10 2 2.219e-07 4.437e-07 0.1271 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1271 a.u. (converged) + State 1: excitation energy = 0.2211 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.054e-01 6.148e-01 0.3476 n n Guess. + 1 4 0 2.496e-01 4.008e-01 0.2509 n n + 2 6 0 1.556e-01 2.595e-01 0.1655 n n + 3 8 0 6.680e-02 9.898e-02 0.1346 n n + 4 10 0 2.778e-02 4.196e-02 0.1281 n n + 5 4 0 1.158e-02 1.767e-02 0.1273 n n Subspace collapsed. + 6 6 0 6.921e-03 1.196e-02 0.1271 n n + 7 8 0 4.370e-03 8.147e-03 0.1271 n n + 8 10 0 4.471e-03 8.729e-03 0.1271 n n + 9 4 0 2.594e-03 5.113e-03 0.1271 n n Subspace collapsed. + 10 6 0 2.739e-03 5.450e-03 0.1271 n n + 11 8 0 2.684e-03 5.362e-03 0.1271 n n + 12 10 0 2.484e-03 4.966e-03 0.1271 n n + 13 4 0 1.033e-03 2.066e-03 0.1271 n n Subspace collapsed. + 14 6 0 8.927e-04 1.785e-03 0.1271 n n + 15 8 0 5.166e-04 1.033e-03 0.1271 n n + 16 10 0 5.998e-04 1.200e-03 0.1271 n n + 17 4 0 3.845e-04 7.691e-04 0.1271 n n Subspace collapsed. + 18 6 0 4.097e-04 8.194e-04 0.1271 n n + 19 8 1 3.653e-04 7.306e-04 0.1271 y n + 20 10 1 3.564e-04 7.128e-04 0.1271 y n + 21 4 1 1.694e-04 3.387e-04 0.1271 y n Subspace collapsed. + 22 6 1 1.853e-04 3.706e-04 0.1271 y n + 23 8 1 9.972e-05 1.994e-04 0.1271 y n + 24 10 1 1.009e-04 2.017e-04 0.1271 y n + 25 4 1 7.375e-05 1.475e-04 0.1271 y n Subspace collapsed. + 26 6 1 8.600e-05 1.720e-04 0.1271 y n + 27 8 1 6.998e-05 1.400e-04 0.1271 y n + 28 10 1 6.324e-05 1.265e-04 0.1271 y n + 29 4 1 3.366e-05 6.731e-05 0.1271 y n Subspace collapsed. + 30 6 1 3.288e-05 6.577e-05 0.1271 y n + 31 8 1 1.957e-05 3.914e-05 0.1271 y n + 32 10 1 1.947e-05 3.894e-05 0.1271 y n + 33 4 1 1.335e-05 2.671e-05 0.1271 y n Subspace collapsed. + 34 6 1 1.468e-05 2.937e-05 0.1271 y n + 35 8 1 1.166e-05 2.332e-05 0.1271 y n + 36 10 1 1.196e-05 2.393e-05 0.1271 y n + 37 4 1 5.622e-06 1.124e-05 0.1271 y n Subspace collapsed. + 38 6 1 5.316e-06 1.063e-05 0.1271 y n + 39 8 1 3.732e-06 7.465e-06 0.1271 y n + 40 9 1 3.542e-06 7.084e-06 0.1271 y n + 41 10 1 3.999e-06 7.998e-06 0.1271 y n + 42 3 1 1.740e-06 3.481e-06 0.1271 y n Subspace collapsed. + 43 4 1 1.425e-06 2.850e-06 0.1271 y n + 44 5 1 8.269e-07 1.654e-06 0.1271 y n + 45 6 1 7.821e-07 1.564e-06 0.1271 y n + 46 7 1 8.689e-07 1.738e-06 0.1271 y n + 47 8 1 8.219e-07 1.644e-06 0.1271 y n + 48 9 1 5.071e-07 1.014e-06 0.1271 y n + 49 10 2 2.217e-07 4.433e-07 0.1271 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1271 a.u. (converged) + State 1: excitation energy = 0.2211 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 8.26416e-07 + + Total energy: -154.4166686863 a.u. + Excitation energy: -0.693347 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9185, V2^2 = 0.0815 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6565 + 1 (B3g) A 1 (B3g) B -0.6565 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 1.00437e-07 + + Total energy: -154.4087074310 a.u. + Excitation energy: -0.476711 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9081, V2^2 = 0.0919 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B3g) B -0.6580 + 1 (B2g) A 1 (B2g) B -0.6580 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 9.73185e-07 + + Total energy: -154.3755185564 a.u. + Excitation energy: 0.426405 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8321, V2^2 = 0.1679 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B -0.6340 + 1 (B2g) A 1 (B3g) B 0.6340 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 2.25243e-07 + + Total energy: -154.3507588326 a.u. + Excitation energy: 1.100151 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9077, V2^2 = 0.0923 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B -0.6639 + 1 (B3g) A 1 (B2g) B -0.6639 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 2.68153e-13 + + Total energy: -154.2641344410 a.u. + Excitation energy: 3.457320 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4225, V2^2 = 0.5775 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 2 (B1u) B 0.4375 + 1 (B1u) A 1 (B3g) B -0.4289 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 6 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 2.68137e-13 + + Total energy: -154.2641344393 a.u. + Excitation energy: 3.457320 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4225, V2^2 = 0.5775 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 2 (B1u) B 0.4375 + 1 (B1u) A 1 (B2g) B 0.4289 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 7 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 5.25396e-07 + + Total energy: -154.1913768491 a.u. + Excitation energy: 5.437155 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8669, V2^2 = 0.1331 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B3u) A 1 (B2g) B 0.6406 + 3 (B2u) A 1 (B3g) B -0.6405 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 8 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Au R^2 = 9.76574e-07 + + Total energy: -154.1911965481 a.u. + Excitation energy: 5.442061 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8795, V2^2 = 0.1205 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B3g) B -0.6443 + 3 (B3u) A 1 (B2g) B -0.6442 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 9 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 3.47013e-10 + + Total energy: -154.1810635238 a.u. + Excitation energy: 5.717795 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8891, V2^2 = 0.1109 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 6 (Ag ) B 0.8939 + 1 (B2g) A 7 (Ag ) B -0.1994 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 10 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2g R^2 = 3.47038e-10 + + Total energy: -154.1810634242 a.u. + Excitation energy: 5.717798 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8891, V2^2 = 0.1109 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 6 (Ag ) B 0.8939 + 1 (B3g) A 7 (Ag ) B 0.1994 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 11 (Au) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 3.36373e-06 + + Total energy: -154.1800751983 a.u. + Excitation energy: 5.744689 eV + + + + V1^2 = 0.8189, V2^2 = 0.1811 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B2g) B -0.6142 + 3 (B3u) A 1 (B3g) B -0.6140 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 12 (Au) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 2.50185e-05 + + Total energy: -154.1791901109 a.u. + Excitation energy: 5.768773 eV + + + + V1^2 = 0.8456, V2^2 = 0.1544 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B3u) A 1 (B3g) B -0.6123 + 3 (B2u) A 1 (B2g) B 0.6122 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 13 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 4.43304e-07 + + Total energy: -154.1700623449 a.u. + Excitation energy: 6.017152 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5837, V2^2 = 0.4163 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 2 (B1u) B 0.5475 + 1 (B1u) A 1 (B2g) B -0.4949 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 14 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3u R^2 = 4.43733e-07 + + Total energy: -154.1700623119 a.u. + Excitation energy: 6.017153 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5837, V2^2 = 0.4163 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 2 (B1u) B -0.5475 + 1 (B1u) A 1 (B3g) B -0.4949 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 15 (B3g) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2g R^2 = 2.67834e-06 + + Total energy: -154.1646961050 a.u. + Excitation energy: 6.163175 eV + + + + V1^2 = 0.8036, V2^2 = 0.1964 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B1g) A 1 (B2g) B 0.8727 + 1 (B1g) A 2 (B2g) B 0.1740 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 16 (B2g) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 2.67844e-06 + + Total energy: -154.1646960086 a.u. + Excitation energy: 6.163178 eV + + + + V1^2 = 0.8036, V2^2 = 0.1964 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B1g) A 1 (B3g) B 0.8727 + 1 (B1g) A 2 (B3g) B -0.1740 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 13262.22 s wall 144280.65 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297 + 6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 8 Ag 5 B3u 5 B2u + 0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488 + 2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 6 B3u 6 B2u 9 Ag + 0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645 + 10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u + 0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936 + 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag + 1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198 + 14 Ag 15 Ag 16 Ag 5 B1g 10 B2u 10 B3u 6 B1u 4 B2g + 1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380 + 4 B3g 7 B1u 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u 7 B1g + 1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611 + 2 Au 17 Ag 18 Ag 5 B2g 5 B3g 13 B3u 13 B2u 19 Ag + 1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079 + 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u 14 B3u 6 B2g + 2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663 + 6 B3g 22 Ag 9 B1g 15 B3u 15 B2u 23 Ag 24 Ag 3 Au + 2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846 + 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g 17 B3u 17 B2u + 2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205 + 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g 12 B1g 26 Ag + 3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387 + 19 B3u 19 B2u 27 Ag 8 B2g 8 B3g 13 B1u 4 Au 9 B2g + 3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483 + 9 B3g 14 B1u 20 B3u 20 B2u 28 Ag 5 Au 10 B3g 10 B2g + 3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808 + 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au 22 B3u 22 B2u + 3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920 + 15 B1u 14 B1g 11 B3g 11 B2g 31 Ag 23 B2u 23 B3u 16 B1u + 3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168 + 32 Ag 7 Au 24 B3u 24 B2u 15 B1g 12 B2g 12 B3g 17 B1u + 4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500 + 25 B3u 25 B2u 18 B1u 16 B1g 33 Ag 13 B2g 13 B3g 34 Ag + 4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775 + 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g 17 B1g 36 Ag + 4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173 + 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag 28 B3u 28 B2u + 5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483 + 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u 29 B3u 29 B2u + 5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687 + 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag 42 Ag 21 B1g + 6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396 + 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag 33 B3u 33 B2u + 8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612 + 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag 35 B3u 35 B2u + 30.833 + 48 Ag + + Beta MOs, Unrestricted + -- Occupied -- +-11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.688 -0.534 -0.505 -0.505 -0.383 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305 + 1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u + 0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509 + 5 B2u 8 Ag 2 B1g 3 B1u 3 B1g 6 B3u 6 B2u 9 Ag + 0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636 + 10 Ag 2 B2g 2 B3g 11 Ag 7 B3u 7 B2u 12 Ag 4 B1u + 0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919 + 8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g + 0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172 + 3 B3g 13 Ag 14 Ag 15 Ag 5 B1g 16 Ag 10 B2u 10 B3u + 1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371 + 6 B1u 7 B1u 4 B2g 4 B3g 11 B3u 11 B2u 6 B1g 12 B3u + 1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543 + 12 B2u 7 B1g 2 Au 17 Ag 18 Ag 13 B3u 13 B2u 5 B2g + 1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906 + 5 B3g 19 Ag 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u + 1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636 + 14 B3u 22 Ag 6 B2g 6 B3g 9 B1g 15 B3u 15 B2u 23 Ag + 2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810 + 24 Ag 3 Au 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g + 2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109 + 17 B3u 17 B2u 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g + 3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344 + 12 B1g 19 B3u 19 B2u 26 Ag 27 Ag 8 B2g 8 B3g 13 B1u + 3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491 + 4 Au 9 B2g 9 B3g 14 B1u 28 Ag 20 B3u 20 B2u 5 Au + 3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809 + 10 B3g 10 B2g 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au + 3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917 + 22 B3u 22 B2u 14 B1g 15 B1u 31 Ag 11 B3g 11 B2g 23 B2u + 3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169 + 23 B3u 16 B1u 32 Ag 24 B3u 24 B2u 7 Au 15 B1g 17 B1u + 4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337 + 12 B2g 12 B3g 25 B3u 25 B2u 16 B1g 18 B1u 33 Ag 13 B2g + 4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706 + 13 B3g 34 Ag 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g + 4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158 + 17 B1g 36 Ag 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag + 5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484 + 28 B3u 28 B2u 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u + 5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121 + 29 B3u 29 B2u 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag + 6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211 + 42 Ag 21 B1g 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag + 8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984 + 33 B3u 33 B2u 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag + 17.617 17.617 30.836 + 35 B3u 35 B2u 48 Ag + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.212715 0.532003 + 2 C -0.212715 0.532010 + 3 C -0.212715 0.532003 + 4 C -0.212715 0.532010 + 5 H 0.212715 -0.032005 + 6 H 0.212715 -0.032008 + 7 H 0.212715 -0.032005 + 8 H 0.212715 -0.032008 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -21.5324 XY 0.0000 YY -21.5324 + XZ -0.0000 YZ -0.0000 ZZ -27.4120 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY -0.0000 XXZ -0.0000 XYZ -0.0000 + YYZ 0.0000 XZZ -0.0000 YZZ -0.0000 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -106.6415 XXXY 0.0000 XXYY -44.8096 + XYYY 0.0000 YYYY -106.6415 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -29.7054 XYZZ 0.0000 YYZZ -29.7054 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.2180 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriJan1500:39:302021FriJan1500:39:302021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\HF=-153.70548\\@ + + Total job time: 144324.04s(wall), 13300.44s(cpu) + Fri Jan 15 00:39:30 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc3.inp b/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc3.inp new file mode 100644 index 0000000..f787c76 --- /dev/null +++ b/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc3.inp @@ -0,0 +1,39 @@ +$comment +SF-ADC3 +$end + +$molecule +0 3 + C + C 1 cc + C 2 cc 1 ccc + C 3 cc 2 ccc 1 dihc + H 1 hc 2 hcc 3 dihh + H 2 hc 3 hcc 4 dihh + H 3 hc 4 hcc 1 dihh + H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(3) +BASIS = CC-PVTZ +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 3 +EE_SINGLETS = 3 +N_FROZEN_CORE = 0 +SF_STATES = 2 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc3.log b/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc3.log new file mode 100644 index 0000000..86d9b57 --- /dev/null +++ b/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc3.log @@ -0,0 +1,1375 @@ + +Running Job 1 of 1 cbutadiene_square_sf_adc3.inp +qchem cbutadiene_square_sf_adc3.inp_7013.0 /mnt/beegfs/tmpdir/qchem7013/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_adc3.inp_7013.0 /mnt/beegfs/tmpdir/qchem7013/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Fri Jan 15 00:39:35 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem7013// + 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-ADC3 +$end + +$molecule +0 3 +C +C 1 cc +C 2 cc 1 ccc +C 3 cc 2 ccc 1 dihc +H 1 hc 2 hcc 3 dihh +H 2 hc 3 hcc 4 dihh +H 3 hc 4 hcc 1 dihh +H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(3) +BASIS = CC-PVTZ +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 3 +EE_SINGLETS = 3 +N_FROZEN_CORE = 0 +SF_STATES = 2 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0175266581 -0.0000000000 -0.0000000000 + 2 C -0.0000000000 1.0175266581 0.0000000000 + 3 C -1.0175266581 0.0000000000 0.0000000000 + 4 C -0.0000000000 -1.0175266581 -0.0000000000 + 5 H 2.0905266581 -0.0000000000 -0.0000000000 + 6 H -0.0000000000 2.0905266581 -0.0000000000 + 7 H -2.0905266581 -0.0000000000 0.0000000000 + 8 H 0.0000000000 -2.0905266581 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.49319151 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is cc-pVTZ + There are 64 shells and 200 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.439000 + C ( 3) 2.035053 1.439000 + C ( 4) 1.439000 2.035053 1.439000 + H ( 5) 1.073000 2.325008 3.108053 2.325008 + H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 + H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 + H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 + H ( 7) + H ( 8) 2.956451 + + A cutoff of 1.0D-11 yielded 2048 shell pairs + There are 20278 function pairs + Smallest overlap matrix eigenvalue = 3.56E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 10.376820 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -32.2778287546 4.66E-02 + 2 -98.0509551843 1.29E-01 + 3 -103.5055709772 1.23E-01 + 4 -103.6380244370 1.23E-01 + 5 -103.6118979944 1.23E-01 + 6 -103.5764953164 1.23E-01 + 7 -103.5618163860 1.23E-01 + 8 -103.5701634681 1.23E-01 + 9 -103.6151767669 1.23E-01 + 10 -139.3038504835 4.03E-02 + 11 -148.4507452223 3.08E-02 + 12 -153.4106749383 6.56E-03 + 13 -153.6814538298 1.93E-03 + 14 -153.7033688819 3.30E-04 + 15 -153.7049555453 8.08E-05 + 16 -153.7052979512 2.45E-05 + 17 -153.7054247359 9.70E-06 + 18 -153.7054702252 4.00E-06 + 19 -153.7054802701 6.47E-07 + 20 -153.7054804596 1.97E-07 + 21 -153.7054804823 5.49E-08 + 22 -153.7054804865 1.36E-08 + 23 -153.7054804871 4.29E-09 Convergence criterion met + --------------------------------------- + = 2.0174 + SCF time: CPU 37.29 s wall 38.58 s + SCF energy in the final basis set = -153.70548049 + Total energy in the final basis set = -153.70548049 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297 + 6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 8 Ag 5 B3u 5 B2u + 0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488 + 2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 6 B3u 6 B2u 9 Ag + 0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645 + 10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u + 0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936 + 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag + 1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198 + 14 Ag 15 Ag 16 Ag 5 B1g 10 B2u 10 B3u 6 B1u 4 B2g + 1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380 + 4 B3g 7 B1u 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u 7 B1g + 1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611 + 2 Au 17 Ag 18 Ag 5 B2g 5 B3g 13 B3u 13 B2u 19 Ag + 1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079 + 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u 14 B3u 6 B2g + 2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663 + 6 B3g 22 Ag 9 B1g 15 B3u 15 B2u 23 Ag 24 Ag 3 Au + 2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846 + 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g 17 B3u 17 B2u + 2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205 + 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g 12 B1g 26 Ag + 3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387 + 19 B3u 19 B2u 27 Ag 8 B2g 8 B3g 13 B1u 4 Au 9 B2g + 3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483 + 9 B3g 14 B1u 20 B3u 20 B2u 28 Ag 5 Au 10 B3g 10 B2g + 3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808 + 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au 22 B3u 22 B2u + 3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920 + 15 B1u 14 B1g 11 B3g 11 B2g 31 Ag 23 B2u 23 B3u 16 B1u + 3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168 + 32 Ag 7 Au 24 B3u 24 B2u 15 B1g 12 B2g 12 B3g 17 B1u + 4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500 + 25 B3u 25 B2u 18 B1u 16 B1g 33 Ag 13 B2g 13 B3g 34 Ag + 4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775 + 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g 17 B1g 36 Ag + 4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173 + 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag 28 B3u 28 B2u + 5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483 + 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u 29 B3u 29 B2u + 5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687 + 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag 42 Ag 21 B1g + 6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396 + 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag 33 B3u 33 B2u + 8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612 + 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag 35 B3u 35 B2u + 30.833 + 48 Ag + + Beta MOs, Unrestricted + -- Occupied -- +-11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.688 -0.534 -0.505 -0.505 -0.383 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305 + 1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u + 0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509 + 5 B2u 8 Ag 2 B1g 3 B1u 3 B1g 6 B3u 6 B2u 9 Ag + 0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636 + 10 Ag 2 B2g 2 B3g 11 Ag 7 B3u 7 B2u 12 Ag 4 B1u + 0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919 + 8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g + 0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172 + 3 B3g 13 Ag 14 Ag 15 Ag 5 B1g 16 Ag 10 B2u 10 B3u + 1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371 + 6 B1u 7 B1u 4 B2g 4 B3g 11 B3u 11 B2u 6 B1g 12 B3u + 1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543 + 12 B2u 7 B1g 2 Au 17 Ag 18 Ag 13 B3u 13 B2u 5 B2g + 1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906 + 5 B3g 19 Ag 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u + 1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636 + 14 B3u 22 Ag 6 B2g 6 B3g 9 B1g 15 B3u 15 B2u 23 Ag + 2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810 + 24 Ag 3 Au 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g + 2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109 + 17 B3u 17 B2u 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g + 3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344 + 12 B1g 19 B3u 19 B2u 26 Ag 27 Ag 8 B2g 8 B3g 13 B1u + 3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491 + 4 Au 9 B2g 9 B3g 14 B1u 28 Ag 20 B3u 20 B2u 5 Au + 3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809 + 10 B3g 10 B2g 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au + 3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917 + 22 B3u 22 B2u 14 B1g 15 B1u 31 Ag 11 B3g 11 B2g 23 B2u + 3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169 + 23 B3u 16 B1u 32 Ag 24 B3u 24 B2u 7 Au 15 B1g 17 B1u + 4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337 + 12 B2g 12 B3g 25 B3u 25 B2u 16 B1g 18 B1u 33 Ag 13 B2g + 4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706 + 13 B3g 34 Ag 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g + 4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158 + 17 B1g 36 Ag 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag + 5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484 + 28 B3u 28 B2u 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u + 5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121 + 29 B3u 29 B2u 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag + 6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211 + 42 Ag 21 B1g 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag + 8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984 + 33 B3u 33 B2u 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag + 17.617 17.617 30.836 + 35 B3u 35 B2u 48 Ag + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -153.7054804871 a.u. + Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 91.590122, 91.590121, 20.380120] + Total [a.u.]: 203.560363 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.6857081472 a.u. + Total energy: -154.3911886343 a.u. + Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 91.514834, 91.514833, 20.065492] + Total [a.u.]: 203.095159 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(3) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.0270281019 a.u. + Total energy: -154.4182167362 a.u. +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.621e-01 5.146e-01 0.1181 n n Guess. + 1 4 0 1.067e-01 1.654e-01 0.0046 n n + 2 6 0 3.174e-02 4.887e-02 -0.0075 n n + 3 8 0 9.372e-03 1.445e-02 -0.0088 n n + 4 10 0 2.454e-03 3.480e-03 -0.0089 n n + 5 4 0 8.708e-04 1.248e-03 -0.0089 n n Subspace collapsed. + 6 6 0 3.390e-04 5.128e-04 -0.0089 n n + 7 8 0 1.093e-04 1.730e-04 -0.0089 n n + 8 10 0 3.816e-05 6.585e-05 -0.0089 n n + 9 4 0 1.491e-05 2.581e-05 -0.0089 n n Subspace collapsed. + 10 6 0 7.228e-06 1.336e-05 -0.0089 n n + 11 8 0 2.399e-06 4.523e-06 -0.0089 n n + 12 10 1 7.379e-07 1.377e-06 -0.0089 n y + 13 4 2 2.828e-07 5.396e-07 -0.0089 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0089 a.u. (converged) + State 1: excitation energy = -0.0058 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.874e-01 5.548e-01 0.1910 n n Guess. + 1 4 0 9.070e-02 1.419e-01 0.0668 n n + 2 6 0 3.380e-02 5.757e-02 0.0534 n n + 3 8 0 1.240e-02 2.284e-02 0.0509 n n + 4 10 0 3.948e-03 7.525e-03 0.0506 n n + 5 4 0 1.405e-03 2.723e-03 0.0506 n n Subspace collapsed. + 6 6 0 6.779e-04 1.332e-03 0.0505 n n + 7 8 0 1.974e-04 3.877e-04 0.0505 n n + 8 10 0 9.316e-05 1.847e-04 0.0505 n n + 9 4 0 3.394e-05 6.720e-05 0.0505 n n Subspace collapsed. + 10 6 0 1.595e-05 3.169e-05 0.0505 n n + 11 8 0 4.280e-06 8.492e-06 0.0505 n n + 12 10 1 1.871e-06 3.724e-06 0.0505 n y + 13 4 1 7.621e-07 1.520e-06 0.0505 n y Subspace collapsed. + 14 6 2 3.653e-07 7.291e-07 0.0505 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0505 a.u. (converged) + State 1: excitation energy = 0.0618 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.755e-01 3.917e-01 0.3350 n n Guess. + 1 4 0 1.031e-01 1.592e-01 0.2421 n n + 2 6 0 4.340e-02 7.317e-02 0.2314 n n + 3 8 0 2.054e-02 3.490e-02 0.2294 n n + 4 10 0 1.634e-02 3.106e-02 0.2291 n n + 5 4 0 8.141e-03 1.502e-02 0.2290 n n Subspace collapsed. + 6 6 0 5.505e-02 1.100e-01 0.2289 n n + 7 8 0 2.709e-02 5.410e-02 0.2289 n n + 8 10 0 1.906e-02 3.807e-02 0.2289 n n + 9 4 0 1.257e-02 2.510e-02 0.2289 n n Subspace collapsed. + 10 6 0 1.440e-02 2.873e-02 0.2289 n n + 11 8 0 7.122e-03 1.421e-02 0.2289 n n + 12 10 0 3.938e-03 7.854e-03 0.2289 n n + 13 4 0 3.052e-03 6.094e-03 0.2289 n n Subspace collapsed. + 14 6 0 2.880e-03 5.754e-03 0.2289 n n + 15 8 0 1.567e-03 3.132e-03 0.2289 n n + 16 10 0 1.642e-03 3.283e-03 0.2289 n n + 17 4 0 8.190e-04 1.637e-03 0.2289 n n Subspace collapsed. + 18 6 0 8.701e-04 1.738e-03 0.2289 n n + 19 8 0 5.696e-04 1.138e-03 0.2289 n n + 20 10 0 5.292e-04 1.058e-03 0.2289 n n + 21 4 0 3.536e-04 7.070e-04 0.2289 n n Subspace collapsed. + 22 6 0 3.131e-04 6.261e-04 0.2289 n n + 23 8 0 1.784e-04 3.567e-04 0.2289 n n + 24 10 0 1.939e-04 3.878e-04 0.2289 n n + 25 4 0 1.134e-04 2.267e-04 0.2289 n n Subspace collapsed. + 26 6 0 1.431e-04 2.861e-04 0.2289 n n + 27 8 0 1.129e-04 2.258e-04 0.2289 n n + 28 10 0 1.079e-04 2.157e-04 0.2289 n n + 29 4 0 6.874e-05 1.375e-04 0.2289 n n Subspace collapsed. + 30 6 0 5.514e-05 1.103e-04 0.2289 n n + 31 8 1 3.118e-05 6.236e-05 0.2289 y n + 32 10 1 3.243e-05 6.485e-05 0.2289 y n + 33 4 1 2.202e-05 4.404e-05 0.2289 y n Subspace collapsed. + 34 6 1 2.954e-05 5.907e-05 0.2289 y n + 35 8 1 2.405e-05 4.810e-05 0.2289 y n + 36 10 1 2.430e-05 4.859e-05 0.2289 y n + 37 4 1 1.482e-05 2.965e-05 0.2289 y n Subspace collapsed. + 38 6 1 1.141e-05 2.281e-05 0.2289 y n + 39 8 1 6.325e-06 1.265e-05 0.2289 y n + 40 10 1 6.603e-06 1.321e-05 0.2289 y n + 41 4 1 4.627e-06 9.254e-06 0.2289 y n Subspace collapsed. + 42 6 1 6.566e-06 1.313e-05 0.2289 y n + 43 8 1 5.337e-06 1.067e-05 0.2289 y n + 44 10 1 5.405e-06 1.081e-05 0.2289 y n + 45 4 1 3.104e-06 6.208e-06 0.2289 y n Subspace collapsed. + 46 6 1 2.191e-06 4.383e-06 0.2289 y n + 47 8 1 1.596e-06 3.193e-06 0.2289 y n + 48 10 1 1.457e-06 2.914e-06 0.2289 y n + 49 4 1 1.115e-06 2.229e-06 0.2289 y n Subspace collapsed. + 50 6 1 1.323e-06 2.645e-06 0.2289 y n + 51 8 1 1.035e-06 2.069e-06 0.2289 y n + 52 10 1 1.294e-06 2.588e-06 0.2289 y n + 53 4 1 6.264e-07 1.253e-06 0.2289 y n Subspace collapsed. + 54 6 1 5.224e-07 1.045e-06 0.2289 y n + 55 8 2 4.050e-07 8.100e-07 0.2289 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2289 a.u. (converged) + State 1: excitation energy = 0.2384 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.755e-01 3.917e-01 0.3350 n n Guess. + 1 4 0 1.031e-01 1.592e-01 0.2421 n n + 2 6 0 4.340e-02 7.317e-02 0.2314 n n + 3 8 0 2.054e-02 3.490e-02 0.2294 n n + 4 10 0 1.634e-02 3.106e-02 0.2291 n n + 5 4 0 8.141e-03 1.502e-02 0.2290 n n Subspace collapsed. + 6 6 0 5.506e-02 1.100e-01 0.2289 n n + 7 8 0 2.709e-02 5.410e-02 0.2289 n n + 8 10 0 1.906e-02 3.807e-02 0.2289 n n + 9 4 0 1.257e-02 2.510e-02 0.2289 n n Subspace collapsed. + 10 6 0 1.440e-02 2.873e-02 0.2289 n n + 11 8 0 7.122e-03 1.421e-02 0.2289 n n + 12 10 0 3.937e-03 7.854e-03 0.2289 n n + 13 4 0 3.052e-03 6.094e-03 0.2289 n n Subspace collapsed. + 14 6 0 2.880e-03 5.753e-03 0.2289 n n + 15 8 0 1.567e-03 3.131e-03 0.2289 n n + 16 10 0 1.642e-03 3.283e-03 0.2289 n n + 17 4 0 8.190e-04 1.637e-03 0.2289 n n Subspace collapsed. + 18 6 0 8.701e-04 1.738e-03 0.2289 n n + 19 8 0 5.696e-04 1.138e-03 0.2289 n n + 20 10 0 5.292e-04 1.058e-03 0.2289 n n + 21 4 0 3.536e-04 7.070e-04 0.2289 n n Subspace collapsed. + 22 6 0 3.131e-04 6.261e-04 0.2289 n n + 23 8 0 1.784e-04 3.567e-04 0.2289 n n + 24 10 0 1.939e-04 3.878e-04 0.2289 n n + 25 4 0 1.134e-04 2.267e-04 0.2289 n n Subspace collapsed. + 26 6 0 1.431e-04 2.861e-04 0.2289 n n + 27 8 0 1.129e-04 2.258e-04 0.2289 n n + 28 10 0 1.079e-04 2.157e-04 0.2289 n n + 29 4 0 6.874e-05 1.375e-04 0.2289 n n Subspace collapsed. + 30 6 0 5.514e-05 1.103e-04 0.2289 n n + 31 8 1 3.118e-05 6.236e-05 0.2289 y n + 32 10 1 3.243e-05 6.485e-05 0.2289 y n + 33 4 1 2.202e-05 4.404e-05 0.2289 y n Subspace collapsed. + 34 6 1 2.954e-05 5.907e-05 0.2289 y n + 35 8 1 2.405e-05 4.810e-05 0.2289 y n + 36 10 1 2.430e-05 4.859e-05 0.2289 y n + 37 4 1 1.482e-05 2.965e-05 0.2289 y n Subspace collapsed. + 38 6 1 1.141e-05 2.281e-05 0.2289 y n + 39 8 1 6.325e-06 1.265e-05 0.2289 y n + 40 10 1 6.603e-06 1.321e-05 0.2289 y n + 41 4 1 4.627e-06 9.254e-06 0.2289 y n Subspace collapsed. + 42 6 1 6.566e-06 1.313e-05 0.2289 y n + 43 8 1 5.337e-06 1.067e-05 0.2289 y n + 44 10 1 5.405e-06 1.081e-05 0.2289 y n + 45 4 1 3.104e-06 6.208e-06 0.2289 y n Subspace collapsed. + 46 6 1 2.191e-06 4.382e-06 0.2289 y n + 47 8 1 1.596e-06 3.193e-06 0.2289 y n + 48 10 1 1.457e-06 2.914e-06 0.2289 y n + 49 4 1 1.115e-06 2.230e-06 0.2289 y n Subspace collapsed. + 50 6 1 1.323e-06 2.645e-06 0.2289 y n + 51 8 1 1.035e-06 2.069e-06 0.2289 y n + 52 10 1 1.294e-06 2.588e-06 0.2289 y n + 53 4 1 6.264e-07 1.253e-06 0.2289 y n Subspace collapsed. + 54 6 1 5.224e-07 1.045e-06 0.2289 y n + 55 8 2 4.050e-07 8.100e-07 0.2289 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2289 a.u. (converged) + State 1: excitation energy = 0.2384 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep Au ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.808e-01 3.972e-01 0.3654 n n Guess. + 1 4 0 1.176e-01 1.681e-01 0.2700 n n + 2 6 0 4.288e-02 6.271e-02 0.2534 n n + 3 8 0 2.822e-02 4.079e-02 0.2494 n n + 4 10 0 2.081e-02 2.965e-02 0.2475 n n + 5 4 0 1.281e-02 2.006e-02 0.2467 n n Subspace collapsed. + 6 6 0 1.847e-02 2.806e-02 0.2458 n n + 7 8 0 2.018e-02 2.934e-02 0.2444 n n + 8 10 0 1.369e-02 2.031e-02 0.2434 n n + 9 4 0 1.120e-02 1.699e-02 0.2431 n n Subspace collapsed. + 10 6 0 1.293e-02 1.856e-02 0.2427 n n + 11 8 0 1.336e-02 2.019e-02 0.2422 n n + 12 10 0 1.633e-02 2.682e-02 0.2415 n n + 13 4 0 1.152e-02 1.817e-02 0.2409 n n Subspace collapsed. + 14 6 0 1.135e-02 1.667e-02 0.2405 n n + 15 8 0 8.715e-03 1.302e-02 0.2402 n n + 16 10 0 8.997e-03 1.305e-02 0.2400 n n + 17 4 0 7.367e-03 1.145e-02 0.2399 n n Subspace collapsed. + 18 6 0 9.074e-03 1.380e-02 0.2397 n n + 19 8 0 7.449e-03 1.196e-02 0.2394 n n + 20 10 0 8.670e-03 1.370e-02 0.2393 n n + 21 4 0 5.938e-03 9.224e-03 0.2391 n n Subspace collapsed. + 22 6 0 6.073e-03 8.849e-03 0.2390 n n + 23 8 0 3.937e-03 5.763e-03 0.2389 n n + 24 10 0 4.306e-03 6.549e-03 0.2389 n n + 25 4 0 3.323e-03 4.983e-03 0.2389 n n Subspace collapsed. + 26 6 0 4.312e-03 6.420e-03 0.2388 n n + 27 8 0 3.165e-03 4.882e-03 0.2388 n n + 28 10 0 3.721e-03 5.545e-03 0.2388 n n + 29 4 0 2.484e-03 3.672e-03 0.2387 n n Subspace collapsed. + 30 6 0 2.635e-03 3.817e-03 0.2387 n n + 31 8 0 1.595e-03 2.302e-03 0.2387 n n + 32 10 0 1.825e-03 2.925e-03 0.2387 n n + 33 4 0 1.343e-03 1.901e-03 0.2387 n n Subspace collapsed. + 34 6 0 1.799e-03 2.552e-03 0.2387 n n + 35 8 0 1.254e-03 1.823e-03 0.2387 n n + 36 10 0 1.506e-03 2.159e-03 0.2387 n n + 37 4 0 9.896e-04 1.426e-03 0.2387 n n Subspace collapsed. + 38 6 0 1.079e-03 1.654e-03 0.2387 n n + 39 8 0 6.334e-04 9.655e-04 0.2387 n n + 40 10 0 7.493e-04 1.257e-03 0.2387 n n + 41 4 0 5.325e-04 7.992e-04 0.2387 n n Subspace collapsed. + 42 6 0 7.256e-04 1.093e-03 0.2387 n n + 43 8 0 4.928e-04 7.239e-04 0.2387 n n + 44 10 0 6.023e-04 9.169e-04 0.2387 n n + 45 4 0 3.917e-04 5.994e-04 0.2387 n n Subspace collapsed. + 46 6 0 4.359e-04 7.025e-04 0.2387 n n + 47 8 0 2.517e-04 4.029e-04 0.2387 n n + 48 10 0 3.061e-04 5.327e-04 0.2387 n n + 49 4 0 2.115e-04 3.346e-04 0.2387 n n Subspace collapsed. + 50 6 0 2.909e-04 4.618e-04 0.2387 n n + 51 8 0 1.947e-04 3.028e-04 0.2387 n n + 52 10 0 2.412e-04 3.863e-04 0.2387 n n + 53 4 0 1.558e-04 2.509e-04 0.2387 n n Subspace collapsed. + 54 6 0 1.760e-04 2.961e-04 0.2387 n n + 55 8 0 1.007e-04 1.680e-04 0.2387 n n + 56 10 0 1.254e-04 2.247e-04 0.2387 n n + 57 4 0 8.455e-05 1.399e-04 0.2387 n n Subspace collapsed. + 58 6 0 1.169e-04 1.942e-04 0.2387 n n + 59 8 0 7.755e-05 1.266e-04 0.2387 n n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2387 a.u. (not converged) + State 1: excitation energy = 0.2413 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.744e-01 3.884e-01 0.3441 n n Guess. + 1 4 0 9.978e-02 1.443e-01 0.2536 n n + 2 6 0 3.798e-02 5.456e-02 0.2412 n n + 3 8 0 2.224e-02 3.210e-02 0.2384 n n + 4 10 0 1.380e-02 2.044e-02 0.2376 n n + 5 4 0 7.632e-03 1.171e-02 0.2373 n n Subspace collapsed. + 6 6 0 1.009e-02 1.652e-02 0.2370 n n + 7 8 0 8.583e-03 1.554e-02 0.2366 n n + 8 10 0 8.260e-03 1.490e-02 0.2362 n n + 9 4 0 5.695e-03 1.062e-02 0.2360 n n Subspace collapsed. + 10 6 0 8.651e-03 1.484e-02 0.2358 n n + 11 8 0 6.157e-03 1.074e-02 0.2356 n n + 12 10 0 1.799e-02 3.333e-02 0.2351 n n + 13 4 0 8.334e-03 1.551e-02 0.2346 n n Subspace collapsed. + 14 6 0 1.538e-02 2.791e-02 0.2340 n n + 15 8 0 1.363e-02 2.539e-02 0.2330 n n + 16 10 0 2.447e-02 4.028e-02 0.2316 n n + 17 4 0 1.531e-02 2.816e-02 0.2303 n n Subspace collapsed. + 18 6 0 2.087e-02 3.430e-02 0.2289 n n + 19 8 0 1.177e-02 1.888e-02 0.2278 n n + 20 10 0 2.652e-02 3.866e-02 0.2270 n n + 21 4 0 1.141e-02 1.676e-02 0.2263 n n Subspace collapsed. + 22 6 0 1.968e-02 2.958e-02 0.2256 n n + 23 8 0 1.149e-02 1.680e-02 0.2249 n n + 24 10 0 1.901e-02 3.389e-02 0.2246 n n + 25 4 0 9.482e-03 1.436e-02 0.2243 n n Subspace collapsed. + 26 6 0 1.427e-02 2.512e-02 0.2241 n n + 27 8 0 8.030e-03 1.405e-02 0.2239 n n + 28 10 0 1.357e-02 2.511e-02 0.2239 n n + 29 4 0 6.660e-03 1.192e-02 0.2238 n n Subspace collapsed. + 30 6 0 9.442e-03 1.738e-02 0.2238 n n + 31 8 0 4.775e-03 8.539e-03 0.2237 n n + 32 10 0 7.372e-03 1.409e-02 0.2237 n n + 33 4 0 3.601e-03 6.444e-03 0.2237 n n Subspace collapsed. + 34 6 0 5.301e-03 1.002e-02 0.2236 n n + 35 8 0 3.079e-03 5.862e-03 0.2236 n n + 36 10 0 4.544e-03 8.722e-03 0.2236 n n + 37 4 0 2.392e-03 4.557e-03 0.2236 n n Subspace collapsed. + 38 6 0 3.069e-03 5.865e-03 0.2236 n n + 39 8 0 1.545e-03 2.905e-03 0.2236 n n + 40 10 0 2.358e-03 4.598e-03 0.2236 n n + 41 4 0 1.136e-03 2.129e-03 0.2236 n n Subspace collapsed. + 42 6 0 1.671e-03 3.233e-03 0.2236 n n + 43 8 0 9.906e-04 1.926e-03 0.2236 n n + 44 10 0 1.424e-03 2.780e-03 0.2236 n n + 45 4 0 7.634e-04 1.485e-03 0.2236 n n Subspace collapsed. + 46 6 0 9.486e-04 1.846e-03 0.2236 n n + 47 8 0 4.838e-04 9.330e-04 0.2236 n n + 48 10 0 7.432e-04 1.464e-03 0.2236 n n + 49 4 0 3.525e-04 6.784e-04 0.2236 n n Subspace collapsed. + 50 6 0 5.192e-04 1.018e-03 0.2236 n n + 51 8 0 3.149e-04 6.201e-04 0.2236 n n + 52 10 0 4.477e-04 8.827e-04 0.2236 n n + 53 4 0 2.408e-04 4.740e-04 0.2236 n n Subspace collapsed. + 54 6 0 2.939e-04 5.782e-04 0.2236 n n + 55 8 0 1.525e-04 2.985e-04 0.2236 n n + 56 10 0 2.354e-04 4.668e-04 0.2236 n n + 57 4 0 1.103e-04 2.157e-04 0.2236 n n Subspace collapsed. + 58 6 0 1.620e-04 3.201e-04 0.2236 n n + 59 8 0 1.005e-04 1.992e-04 0.2236 n n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2236 a.u. (not converged) + State 1: excitation energy = 0.2270 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.674e-01 5.482e-01 0.3376 n n Guess. + 1 4 0 2.307e-01 3.484e-01 0.2848 n n + 2 6 0 1.555e-01 2.485e-01 0.1834 n n + 3 8 0 6.096e-02 8.823e-02 0.1465 n n + 4 10 0 2.831e-02 4.846e-02 0.1408 n n + 5 4 0 1.141e-02 2.013e-02 0.1403 n n Subspace collapsed. + 6 6 0 1.106e-02 2.164e-02 0.1402 n n + 7 8 0 9.153e-03 1.822e-02 0.1402 n n + 8 10 0 6.517e-03 1.302e-02 0.1402 n n + 9 4 0 5.170e-03 1.033e-02 0.1402 n n Subspace collapsed. + 10 6 0 3.839e-03 7.676e-03 0.1402 n n + 11 8 0 2.992e-03 5.984e-03 0.1402 n n + 12 10 0 2.161e-03 4.323e-03 0.1402 n n + 13 4 0 1.369e-03 2.738e-03 0.1402 n n Subspace collapsed. + 14 6 0 1.393e-03 2.787e-03 0.1402 n n + 15 8 0 1.176e-03 2.352e-03 0.1402 n n + 16 10 0 8.392e-04 1.678e-03 0.1402 n n + 17 4 1 7.008e-04 1.402e-03 0.1402 y n Subspace collapsed. + 18 6 1 4.717e-04 9.433e-04 0.1402 y n + 19 8 1 3.444e-04 6.887e-04 0.1402 y n + 20 10 1 3.399e-04 6.798e-04 0.1402 y n + 21 4 1 1.908e-04 3.816e-04 0.1402 y n Subspace collapsed. + 22 6 1 1.701e-04 3.402e-04 0.1402 y n + 23 8 1 1.625e-04 3.251e-04 0.1402 y n + 24 10 1 1.304e-04 2.607e-04 0.1402 y n + 25 4 1 9.545e-05 1.909e-04 0.1402 y n Subspace collapsed. + 26 6 1 5.863e-05 1.173e-04 0.1402 y n + 27 8 1 5.208e-05 1.042e-04 0.1402 y n + 28 10 1 4.690e-05 9.380e-05 0.1402 y n + 29 4 1 2.652e-05 5.305e-05 0.1402 y n Subspace collapsed. + 30 6 1 2.168e-05 4.337e-05 0.1402 y n + 31 8 1 2.009e-05 4.018e-05 0.1402 y n + 32 10 1 1.933e-05 3.866e-05 0.1402 y n + 33 4 1 1.094e-05 2.187e-05 0.1402 y n Subspace collapsed. + 34 6 1 7.494e-06 1.499e-05 0.1402 y n + 35 8 1 6.349e-06 1.270e-05 0.1402 y n + 36 9 1 4.939e-06 9.879e-06 0.1402 y n + 37 10 1 5.297e-06 1.059e-05 0.1402 y n + 38 3 1 1.927e-06 3.853e-06 0.1402 y n Subspace collapsed. + 39 4 1 1.807e-06 3.614e-06 0.1402 y n + 40 5 1 1.129e-06 2.258e-06 0.1402 y n + 41 6 1 8.437e-07 1.687e-06 0.1402 y n + 42 7 1 9.365e-07 1.873e-06 0.1402 y n + 43 8 1 7.334e-07 1.467e-06 0.1402 y n + 44 9 2 2.802e-07 5.604e-07 0.1402 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1402 a.u. (converged) + State 1: excitation energy = 0.2390 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.674e-01 5.482e-01 0.3376 n n Guess. + 1 4 0 2.307e-01 3.484e-01 0.2848 n n + 2 6 0 1.555e-01 2.485e-01 0.1834 n n + 3 8 0 6.096e-02 8.823e-02 0.1465 n n + 4 10 0 2.831e-02 4.846e-02 0.1408 n n + 5 4 0 1.141e-02 2.013e-02 0.1403 n n Subspace collapsed. + 6 6 0 1.106e-02 2.164e-02 0.1402 n n + 7 8 0 9.153e-03 1.822e-02 0.1402 n n + 8 10 0 6.517e-03 1.302e-02 0.1402 n n + 9 4 0 5.170e-03 1.033e-02 0.1402 n n Subspace collapsed. + 10 6 0 3.839e-03 7.676e-03 0.1402 n n + 11 8 0 2.992e-03 5.984e-03 0.1402 n n + 12 10 0 2.161e-03 4.323e-03 0.1402 n n + 13 4 0 1.369e-03 2.738e-03 0.1402 n n Subspace collapsed. + 14 6 0 1.393e-03 2.787e-03 0.1402 n n + 15 8 0 1.176e-03 2.352e-03 0.1402 n n + 16 10 0 8.392e-04 1.678e-03 0.1402 n n + 17 4 1 7.008e-04 1.402e-03 0.1402 y n Subspace collapsed. + 18 6 1 4.717e-04 9.433e-04 0.1402 y n + 19 8 1 3.444e-04 6.887e-04 0.1402 y n + 20 10 1 3.399e-04 6.798e-04 0.1402 y n + 21 4 1 1.908e-04 3.816e-04 0.1402 y n Subspace collapsed. + 22 6 1 1.701e-04 3.402e-04 0.1402 y n + 23 8 1 1.625e-04 3.251e-04 0.1402 y n + 24 10 1 1.304e-04 2.607e-04 0.1402 y n + 25 4 1 9.545e-05 1.909e-04 0.1402 y n Subspace collapsed. + 26 6 1 5.863e-05 1.173e-04 0.1402 y n + 27 8 1 5.208e-05 1.042e-04 0.1402 y n + 28 10 1 4.690e-05 9.380e-05 0.1402 y n + 29 4 1 2.652e-05 5.305e-05 0.1402 y n Subspace collapsed. + 30 6 1 2.168e-05 4.337e-05 0.1402 y n + 31 8 1 2.009e-05 4.018e-05 0.1402 y n + 32 10 1 1.933e-05 3.866e-05 0.1402 y n + 33 4 1 1.094e-05 2.187e-05 0.1402 y n Subspace collapsed. + 34 6 1 7.494e-06 1.499e-05 0.1402 y n + 35 8 1 6.348e-06 1.270e-05 0.1402 y n + 36 9 1 4.939e-06 9.878e-06 0.1402 y n + 37 10 1 5.297e-06 1.059e-05 0.1402 y n + 38 3 1 1.927e-06 3.854e-06 0.1402 y n Subspace collapsed. + 39 4 1 1.808e-06 3.615e-06 0.1402 y n + 40 5 1 1.129e-06 2.258e-06 0.1402 y n + 41 6 1 8.438e-07 1.688e-06 0.1402 y n + 42 7 1 9.367e-07 1.873e-06 0.1402 y n + 43 8 1 7.334e-07 1.467e-06 0.1402 y n + 44 9 2 2.802e-07 5.605e-07 0.1402 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1402 a.u. (converged) + State 1: excitation energy = 0.2390 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 5.39607e-07 + + Total energy: -154.4270930033 a.u. + Excitation energy: -0.241536 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9492, V2^2 = 0.0508 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6637 + 1 (B3g) A 1 (B3g) B -0.6637 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 1.69182e-07 + + Total energy: -154.4240259965 a.u. + Excitation energy: -0.158078 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9272, V2^2 = 0.0728 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B3g) B -0.6652 + 1 (B2g) A 1 (B2g) B -0.6652 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 7.29055e-07 + + Total energy: -154.3676697139 a.u. + Excitation energy: 1.375454 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8658, V2^2 = 0.1342 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B 0.6495 + 1 (B3g) A 1 (B2g) B -0.6495 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 4.69277e-08 + + Total energy: -154.3564028209 a.u. + Excitation energy: 1.682042 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9287, V2^2 = 0.0713 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B -0.6730 + 1 (B2g) A 1 (B3g) B -0.6730 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 2.95717e-13 + + Total energy: -154.2780156721 a.u. + Excitation energy: 3.815065 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3662, V2^2 = 0.6338 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 2 (B1u) B -0.4145 + 1 (B1u) A 1 (B3g) B 0.3909 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 6 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 2.95612e-13 + + Total energy: -154.2780156498 a.u. + Excitation energy: 3.815066 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3662, V2^2 = 0.6338 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 2 (B1u) B 0.4145 + 1 (B1u) A 1 (B2g) B 0.3909 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 7 (B1u) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 2.68318e-05 + + Total energy: -154.1945956801 a.u. + Excitation energy: 6.085038 eV + + + + V1^2 = 0.8829, V2^2 = 0.1171 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B3u) A 1 (B2g) B -0.6422 + 3 (B2u) A 1 (B3g) B -0.6422 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 8 (B1u) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Au R^2 = 1.99171e-04 + + Total energy: -154.1912270773 a.u. + Excitation energy: 6.176703 eV + + + + V1^2 = 0.8662, V2^2 = 0.1338 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B3g) B -0.6374 + 3 (B3u) A 1 (B2g) B 0.6374 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 9 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 1.35590e-09 + + Total energy: -154.1893446887 a.u. + Excitation energy: 6.227925 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9184, V2^2 = 0.0816 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 6 (Ag ) B 0.8822 + 1 (B2g) A 7 (Ag ) B -0.2865 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 10 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2g R^2 = 1.35613e-09 + + Total energy: -154.1893445929 a.u. + Excitation energy: 6.227928 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9184, V2^2 = 0.0816 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 6 (Ag ) B 0.8822 + 1 (B3g) A 7 (Ag ) B 0.2865 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 11 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2g R^2 = 8.10002e-07 + + Total energy: -154.1798387668 a.u. + Excitation energy: 6.486594 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0119, V2^2 = 0.9881 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) A 6 (Ag ) A 1 (B2g) B -0.4257 + 1 (B2g) A 1 (B3g) A 7 (Ag ) A 1 (B2g) B 0.1593 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 12 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 8.09990e-07 + + Total energy: -154.1798386668 a.u. + Excitation energy: 6.486597 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0119, V2^2 = 0.9881 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) A 6 (Ag ) A 1 (B3g) B 0.4257 + 1 (B2g) A 1 (B3g) A 7 (Ag ) A 1 (B3g) B 0.1593 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 13 (Au) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 8.95560e-05 + + Total energy: -154.1795491705 a.u. + Excitation energy: 6.494475 eV + + + + V1^2 = 0.7059, V2^2 = 0.2941 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B2g) B 0.5121 + 3 (B3u) A 1 (B3g) B 0.5121 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 14 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 5.60461e-07 + + Total energy: -154.1791861720 a.u. + Excitation energy: 6.504352 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5696, V2^2 = 0.4304 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 2 (B1u) B 0.5598 + 1 (B1u) A 1 (B2g) B 0.4456 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 15 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3u R^2 = 5.60423e-07 + + Total energy: -154.1791861591 a.u. + Excitation energy: 6.504353 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5696, V2^2 = 0.4304 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 2 (B1u) B -0.5598 + 1 (B1u) A 1 (B3g) B 0.4456 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 16 (Au) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 1.26625e-04 + + Total energy: -154.1769173528 a.u. + Excitation energy: 6.566090 eV + + + + V1^2 = 0.8491, V2^2 = 0.1509 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B3u) A 1 (B3g) B -0.5038 + 3 (B2u) A 1 (B2g) B 0.5038 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 18341.19 s wall 211526.27 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297 + 6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 8 Ag 5 B3u 5 B2u + 0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488 + 2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 6 B3u 6 B2u 9 Ag + 0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645 + 10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u + 0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936 + 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag + 1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198 + 14 Ag 15 Ag 16 Ag 5 B1g 10 B2u 10 B3u 6 B1u 4 B2g + 1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380 + 4 B3g 7 B1u 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u 7 B1g + 1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611 + 2 Au 17 Ag 18 Ag 5 B2g 5 B3g 13 B3u 13 B2u 19 Ag + 1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079 + 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u 14 B3u 6 B2g + 2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663 + 6 B3g 22 Ag 9 B1g 15 B3u 15 B2u 23 Ag 24 Ag 3 Au + 2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846 + 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g 17 B3u 17 B2u + 2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205 + 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g 12 B1g 26 Ag + 3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387 + 19 B3u 19 B2u 27 Ag 8 B2g 8 B3g 13 B1u 4 Au 9 B2g + 3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483 + 9 B3g 14 B1u 20 B3u 20 B2u 28 Ag 5 Au 10 B3g 10 B2g + 3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808 + 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au 22 B3u 22 B2u + 3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920 + 15 B1u 14 B1g 11 B3g 11 B2g 31 Ag 23 B2u 23 B3u 16 B1u + 3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168 + 32 Ag 7 Au 24 B3u 24 B2u 15 B1g 12 B2g 12 B3g 17 B1u + 4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500 + 25 B3u 25 B2u 18 B1u 16 B1g 33 Ag 13 B2g 13 B3g 34 Ag + 4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775 + 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g 17 B1g 36 Ag + 4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173 + 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag 28 B3u 28 B2u + 5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483 + 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u 29 B3u 29 B2u + 5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687 + 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag 42 Ag 21 B1g + 6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396 + 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag 33 B3u 33 B2u + 8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612 + 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag 35 B3u 35 B2u + 30.833 + 48 Ag + + Beta MOs, Unrestricted + -- Occupied -- +-11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.688 -0.534 -0.505 -0.505 -0.383 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305 + 1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u + 0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509 + 5 B2u 8 Ag 2 B1g 3 B1u 3 B1g 6 B3u 6 B2u 9 Ag + 0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636 + 10 Ag 2 B2g 2 B3g 11 Ag 7 B3u 7 B2u 12 Ag 4 B1u + 0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919 + 8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g + 0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172 + 3 B3g 13 Ag 14 Ag 15 Ag 5 B1g 16 Ag 10 B2u 10 B3u + 1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371 + 6 B1u 7 B1u 4 B2g 4 B3g 11 B3u 11 B2u 6 B1g 12 B3u + 1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543 + 12 B2u 7 B1g 2 Au 17 Ag 18 Ag 13 B3u 13 B2u 5 B2g + 1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906 + 5 B3g 19 Ag 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u + 1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636 + 14 B3u 22 Ag 6 B2g 6 B3g 9 B1g 15 B3u 15 B2u 23 Ag + 2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810 + 24 Ag 3 Au 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g + 2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109 + 17 B3u 17 B2u 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g + 3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344 + 12 B1g 19 B3u 19 B2u 26 Ag 27 Ag 8 B2g 8 B3g 13 B1u + 3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491 + 4 Au 9 B2g 9 B3g 14 B1u 28 Ag 20 B3u 20 B2u 5 Au + 3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809 + 10 B3g 10 B2g 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au + 3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917 + 22 B3u 22 B2u 14 B1g 15 B1u 31 Ag 11 B3g 11 B2g 23 B2u + 3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169 + 23 B3u 16 B1u 32 Ag 24 B3u 24 B2u 7 Au 15 B1g 17 B1u + 4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337 + 12 B2g 12 B3g 25 B3u 25 B2u 16 B1g 18 B1u 33 Ag 13 B2g + 4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706 + 13 B3g 34 Ag 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g + 4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158 + 17 B1g 36 Ag 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag + 5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484 + 28 B3u 28 B2u 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u + 5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121 + 29 B3u 29 B2u 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag + 6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211 + 42 Ag 21 B1g 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag + 8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984 + 33 B3u 33 B2u 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag + 17.617 17.617 30.836 + 35 B3u 35 B2u 48 Ag + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.212715 0.532003 + 2 C -0.212715 0.532010 + 3 C -0.212715 0.532003 + 4 C -0.212715 0.532010 + 5 H 0.212715 -0.032005 + 6 H 0.212715 -0.032008 + 7 H 0.212715 -0.032005 + 8 H 0.212715 -0.032008 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -21.5324 XY 0.0000 YY -21.5324 + XZ -0.0000 YZ -0.0000 ZZ -27.4120 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY -0.0000 XXZ -0.0000 XYZ -0.0000 + YYZ 0.0000 XZZ -0.0000 YZZ -0.0000 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -106.6415 XXXY 0.0000 XXYY -44.8096 + XYYY 0.0000 YYYY -106.6415 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -29.7054 XYZZ 0.0000 YYZZ -29.7054 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.2180 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SunJan1711:25:422021SunJan1711:25:422021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\HF=-153.70548\\@ + + Total job time: 211566.79s(wall), 18379.68s(cpu) + Sun Jan 17 11:25:42 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-CIS/cbutadiene_rect_sf_cis.inp b/output/cbutadiene/SF-CIS/cbutadiene_rect_sf_cis.inp new file mode 100644 index 0000000..05314ac --- /dev/null +++ b/output/cbutadiene/SF-CIS/cbutadiene_rect_sf_cis.inp @@ -0,0 +1,42 @@ +$comment +SF-CIS +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = HF +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +SCF_GUESS = CORE +$end diff --git a/output/cbutadiene/SF-CIS/cbutadiene_square_sf_cis.inp b/output/cbutadiene/SF-CIS/cbutadiene_square_sf_cis.inp new file mode 100644 index 0000000..a5ab2b0 --- /dev/null +++ b/output/cbutadiene/SF-CIS/cbutadiene_square_sf_cis.inp @@ -0,0 +1,39 @@ +$comment +SF-CIS +$end + +$molecule +0 3 + C + C 1 cc + C 2 cc 1 ccc + C 3 cc 2 ccc 1 dihc + H 1 hc 2 hcc 3 dihh + H 2 hc 3 hcc 4 dihh + H 3 hc 4 hcc 1 dihh + H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = HF +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_b3lyp.inp b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_b3lyp.inp new file mode 100644 index 0000000..bbc912a --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_b3lyp.inp @@ -0,0 +1,42 @@ +$comment +SF-B3LYP +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +N_FROZEN_CORE = 0 +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_bhhlyp.inp b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_bhhlyp.inp new file mode 100644 index 0000000..cd7d3a3 --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_bhhlyp.inp @@ -0,0 +1,42 @@ +$comment +SF-BHHLYP +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +N_FROZEN_CORE = 0 +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_blyp.inp b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_blyp.inp new file mode 100644 index 0000000..19d4ecd --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_blyp.inp @@ -0,0 +1,42 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +N_FROZEN_CORE = 0 +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_b3lyp.inp b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_b3lyp.inp new file mode 100644 index 0000000..6ffe4d2 --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_b3lyp.inp @@ -0,0 +1,39 @@ +$comment +SF-B3LYP +$end + +$molecule +0 3 + C + C 1 cc + C 2 cc 1 ccc + C 3 cc 2 ccc 1 dihc + H 1 hc 2 hcc 3 dihh + H 2 hc 3 hcc 4 dihh + H 3 hc 4 hcc 1 dihh + H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_bhhlyp.inp b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_bhhlyp.inp new file mode 100644 index 0000000..588fddb --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_bhhlyp.inp @@ -0,0 +1,40 @@ +$comment +SF-BHHLYP +$end + +$molecule +0 3 + C + C 1 cc + C 2 cc 1 ccc + C 3 cc 2 ccc 1 dihc + H 1 hc 2 hcc 3 dihh + H 2 hc 3 hcc 4 dihh + H 3 hc 4 hcc 1 dihh + H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +N_FROZEN_CORE = 0 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_blyp.inp b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_blyp.inp new file mode 100644 index 0000000..1f6f50a --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_blyp.inp @@ -0,0 +1,39 @@ +$comment +SF-TDDFT +$end + +$molecule +0 3 + C + C 1 cc + C 2 cc 1 ccc + C 3 cc 2 ccc 1 dihc + H 1 hc 2 hcc 3 dihh + H 2 hc 3 hcc 4 dihh + H 3 hc 4 hcc 1 dihh + H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end