From d2dd1d1c3f15805c7254b1f42347c4e04d8a62dd Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Mon, 8 Feb 2021 15:47:19 +0100 Subject: [PATCH] input and output --- EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.inp | 25 + EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.log | 669 ++++++++++ EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp | 26 + .../AVTZ/CBD_eom_sf_ccsd_avtz.inp_34857.0 | 26 + EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.log | 473 +++++++ EOM-SF-CCSD/q_chem | 11 + EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.inp | 25 + EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.log | 246 ++++ EOM-SF-CC_2_3/q_chem | 4 +- SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log | 36 +- SF-ADC/sf-adc2-x/q_chem | 2 +- SF-ADC/sf-adc3/q_chem | 2 +- SF-CIS/AVQZ/CBD_sf_cis_avqz.inp | 48 +- SF-CIS/AVQZ/CBD_sf_cis_avqz.log | 1170 +++++++---------- SF-CIS/q_chem | 2 +- 15 files changed, 2021 insertions(+), 744 deletions(-) create mode 100644 EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.inp create mode 100644 EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.log create mode 100644 EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp create mode 100644 EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp_34857.0 create mode 100644 EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.log create mode 100755 EOM-SF-CCSD/q_chem create mode 100644 EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.inp create mode 100644 EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.log diff --git a/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.inp b/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.inp new file mode 100644 index 0000000..5d5dcfd --- /dev/null +++ b/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.inp @@ -0,0 +1,25 @@ +$comment +EOM-SF-CCSD +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = eom-ccsd +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +SF_STATES = [2,2,0,0,0,0,0,0] +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.log b/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.log new file mode 100644 index 0000000..3fc6f6a --- /dev/null +++ b/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.log @@ -0,0 +1,669 @@ + +Running Job 1 of 1 AVDZ/CBD_eom_sf_ccsd_avdz.inp +qchem AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Feb 8 11:30:41 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem32997// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 +Core orbitals will be frozen + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +EOM-SF-CCSD +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = eom-ccsd +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +SF_STATES = [2,2,0,0,0,0,0,0] +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVDZ + There are 56 shells and 128 basis functions + Total memory of 5000 MB is distributed as follows: + MEM_STATIC is set to 192 MB + QALLOC/CCMAN JOB total memory use is 4808 MB + Warning: actual memory use might exceed 5000 MB + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-14 yielded 1596 shell pairs + There are 8396 function pairs ( 9496 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.1272444610 2.75e-02 + 2 -153.5858978649 1.86e-03 + 3 -153.6286839895 4.87e-04 + 4 -153.6322968740 1.29e-04 + 5 -153.6324879919 4.28e-05 + 6 -153.6325264875 1.94e-05 + 7 -153.6325378061 6.36e-06 + 8 -153.6325391742 1.13e-06 + 9 -153.6325392120 2.55e-07 + 10 -153.6325392146 6.10e-08 + 11 -153.6325392181 1.46e-08 + 12 -153.6325392170 2.62e-09 + 13 -153.6325392180 4.72e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 6.02s wall 6.00s + = 2.017753801 + SCF energy in the final basis set = -153.6325392180 + Total energy in the final basis set = -153.6325392180 + + + ------------------------------------------------------------------------------ + + CCMAN2: suite of methods based on coupled cluster + and equation of motion theories. + + Components: + * libvmm-1.3-trunk + by Evgeny Epifanovsky, Ilya Kaliman. + * libtensor-2.5-trunk + by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, + Ilya Kaliman. + * libcc-2.5-trunk + by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev, + Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov, + Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda, + Anastasia Gunina, Alexander Kunitsa, Joonho Lee. + + CCMAN original authors: + Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney, + Edward F. C. Byrd (2000) + Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang, + Ana-Maria C. Cristian (2003) + Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007) + Prashant Manohar (2009) + + ------------------------------------------------------------------------------ + + + Allocating and initializing 4808MB of RAM... + Calculation will run on 1 core. + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au + 0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177 + 5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag + 0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u + 0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454 + 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g + 0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603 + 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u + 0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691 + 9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u + 0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843 + 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g + 0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113 + 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u + 1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419 + 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u + 1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676 + 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g + 1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905 + 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g + 1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239 + 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g + 2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726 + 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u + 2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653 + 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u + 4.434 + 23 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.693 -0.556 -0.534 -0.453 -0.382 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124 + 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u + 0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169 + 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u + 0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330 + 8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au + 0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434 + 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g + 0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580 + 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u + 0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703 + 10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u + 0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851 + 5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g + 0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090 + 5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g + 1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365 + 6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag + 1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629 + 6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag + 1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863 + 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g + 1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191 + 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag + 2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639 + 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g + 2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465 + 9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g + 3.601 3.663 4.444 + 23 B3u 23 B2u 23 B1g + + Occupation and symmetry of molecular orbitals + + Point group: D2h (8 irreducible representations). + + Ag B1g B2g B3g Au B1u B2u B3u All + ------------------------------------------------------------------------ + All molecular orbitals: + - Alpha 23 23 9 9 9 9 23 23 128 + - Beta 23 23 9 9 9 9 23 23 128 + ------------------------------------------------------------------------ + Alpha orbitals: + - Frozen occupied 1 1 0 0 0 0 1 1 4 + - Active occupied 3 1 1 1 0 1 2 2 11 + - Active virtual 19 21 8 8 9 8 20 20 113 + - Frozen virtual 0 0 0 0 0 0 0 0 0 + ------------------------------------------------------------------------ + Beta orbitals: + - Frozen occupied 1 1 0 0 0 0 1 1 4 + - Active occupied 3 1 0 0 0 1 2 2 9 + - Active virtual 19 21 9 9 9 8 20 20 115 + - Frozen virtual 0 0 0 0 0 0 0 0 0 + ------------------------------------------------------------------------ + + Import integrals: CPU 0.00 s wall 0.00 s + + Import integrals: CPU 19.80 s wall 29.19 s + + MP2 amplitudes: CPU 1.39 s wall 2.29 s + +Running a double precision version + CCSD T amplitudes will be solved using DIIS. + + Start Size MaxIter EConv TConv + 3 7 100 1.00e-06 1.00e-04 + ------------------------------------------------------------------------------ + Energy (a.u.) Ediff Tdiff Comment + ------------------------------------------------------------------------------ + -154.15301304 + 1 -154.16567505 1.27e-02 7.54e-01 + 2 -154.18070123 1.50e-02 9.35e-02 + 3 -154.18255010 1.85e-03 3.20e-02 + 4 -154.18446879 1.92e-03 1.36e-02 Switched to DIIS steps. + 5 -154.18499424 5.25e-04 8.08e-03 + 6 -154.18500988 1.56e-05 2.40e-03 + 7 -154.18500658 3.30e-06 5.73e-04 + 8 -154.18500803 1.45e-06 2.54e-04 + 9 -154.18500846 4.39e-07 6.51e-05 + ------------------------------------------------------------------------------ + -154.18500846 CCSD T converged. + +End of double precision + SCF energy = -153.63253922 + MP2 energy = -154.15301304 + CCSD correlation energy = -0.55246925 + CCSD total energy = -154.18500846 + + CCSD T1^2 = 0.0050 T2^2 = 0.2403 Leading amplitudes: + + Amplitude Orbitals with energies + 0.0353 1 (B1u) B -> 6 (B1u) B + -0.3824 0.8751 + -0.0251 1 (B1u) B -> 2 (B1u) B + -0.3824 0.1243 + -0.0139 1 (B3g) A -> 6 (B3g) A + -0.2403 1.0450 + -0.0123 1 (B3g) A -> 4 (B3g) A + -0.2403 0.6235 + + Amplitude Orbitals with energies + -0.0759 1 (B3g) A 1 (B1u) B -> 2 (Au) A 1 (B2g) B + -0.2403 -0.3824 0.2125 0.0466 + 0.0759 1 (B3g) A 1 (B1u) B -> 1 (B2g) B 2 (Au) A + -0.2403 -0.3824 0.0466 0.2125 + 0.0759 1 (B1u) B 1 (B3g) A -> 2 (Au) A 1 (B2g) B + -0.3824 -0.2403 0.2125 0.0466 + -0.0759 1 (B1u) B 1 (B3g) A -> 1 (B2g) B 2 (Au) A + -0.3824 -0.2403 0.0466 0.2125 + + Computing CCSD intermediates for later calculations in double precision + Finished. + + CCSD calculation: CPU 72.18 s wall 74.97 s + + Solving for EOMSF-CCSD Ag transitions. + +Running a double precision version + EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson. + Amplitudes will be solved using standard algorithm. + Hard-coded thresholds: + LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02 + + Roots MaxVec MaxIter Precond Conv Shift + 2 120 60 1 1.00e-05 0.00e+00 + ------------------------------------------------------------------------------ + Iter ConvRoots NVecs ResNorm Current eigenvalues (eV) + ------------------------------------------------------------------------------ + 0 0 4 1.86e-01 3.3817 5.4213 + 1 0 6 4.67e-02 1.0862 2.7918 + 2 0 8 6.65e-03 0.1989 1.8678 + 3 0 10 9.80e-04 0.0357 1.7319 + 4 0 12 9.08e-05 0.0236 1.7253 + 5 1 14 9.29e-06 0.0205 1.7242* + 6 2 15 4.67e-06 0.0201* 1.7242* + + Davidson procedure converged + + EOMSF transition 1/Ag + Total energy = -154.18427083 a.u. Excitation energy = 0.0201 eV. + R1^2 = 0.9393 R2^2 = 0.0607 Res^2 = 1.26e-06 + Conv-d = yes + + Amplitude Transitions between orbitals + -0.6324 1 (B2g) A -> 1 (B2g) B + 0.5451 1 (B3g) A -> 1 (B3g) B + 0.4025 1 (B3g) A -> 2 (B3g) B + -0.2448 1 (B2g) A -> 2 (B2g) B + + Summary of significant orbitals: + + Number Type Irrep Energy + 14 Occ Alpha 1 (B2g) -0.3427 + 15 Occ Alpha 1 (B3g) -0.2403 + 17 Vir Beta 1 (B2g) 0.0466 + 27 Vir Beta 2 (B2g) 0.1643 + 19 Vir Beta 1 (B3g) 0.0923 + 32 Vir Beta 2 (B3g) 0.1989 + + + EOMSF transition 2/Ag + Total energy = -154.12164493 a.u. Excitation energy = 1.7242 eV. + R1^2 = 0.9343 R2^2 = 0.0657 Res^2 = 8.08e-06 + Conv-d = yes + + Amplitude Transitions between orbitals + -0.6405 1 (B2g) A -> 1 (B2g) B + -0.5857 1 (B3g) A -> 1 (B3g) B + -0.3511 1 (B3g) A -> 2 (B3g) B + -0.2172 1 (B2g) A -> 2 (B2g) B + + Summary of significant orbitals: + + Number Type Irrep Energy + 14 Occ Alpha 1 (B2g) -0.3427 + 15 Occ Alpha 1 (B3g) -0.2403 + 17 Vir Beta 1 (B2g) 0.0466 + 27 Vir Beta 2 (B2g) 0.1643 + 19 Vir Beta 1 (B3g) 0.0923 + 32 Vir Beta 2 (B3g) 0.1989 + + + Solving for EOMSF-CCSD B1g transitions. + +Running a double precision version + EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson. + Amplitudes will be solved using standard algorithm. + Hard-coded thresholds: + LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02 + + Roots MaxVec MaxIter Precond Conv Shift + 2 120 60 1 1.00e-05 0.00e+00 + ------------------------------------------------------------------------------ + Iter ConvRoots NVecs ResNorm Current eigenvalues (eV) + ------------------------------------------------------------------------------ + 0 0 4 1.81e-01 1.9286 7.7655 + 1 0 6 5.12e-02 -0.6430 5.1313 + 2 0 8 1.49e-02 -1.4873 3.3806 + 3 0 10 2.57e-03 -1.5841 2.6992 + 4 0 12 2.80e-04 -1.5888 2.6389 + 5 1 14 2.92e-05 -1.5905* 2.6275 + 6 2 15 4.81e-06 -1.5905* 2.6254* + + Davidson procedure converged + + EOMSF transition 1/B1g + Total energy = -154.24345808 a.u. Excitation energy = -1.5905 eV. + R1^2 = 0.9494 R2^2 = 0.0506 Res^2 = 3.64e-06 + Conv-d = yes + + Amplitude Transitions between orbitals + 0.8781 1 (B3g) A -> 1 (B2g) B + 0.3276 1 (B3g) A -> 2 (B2g) B + -0.1526 1 (B2g) A -> 1 (B3g) B + -0.1361 1 (B2g) A -> 2 (B3g) B + + Summary of significant orbitals: + + Number Type Irrep Energy + 14 Occ Alpha 1 (B2g) -0.3427 + 15 Occ Alpha 1 (B3g) -0.2403 + 17 Vir Beta 1 (B2g) 0.0466 + 27 Vir Beta 2 (B2g) 0.1643 + 19 Vir Beta 1 (B3g) 0.0923 + 32 Vir Beta 2 (B3g) 0.1989 + + + EOMSF transition 2/B1g + Total energy = -154.08852648 a.u. Excitation energy = 2.6254 eV. + R1^2 = 0.9084 R2^2 = 0.0916 Res^2 = 5.99e-06 + Conv-d = yes + + Amplitude Transitions between orbitals + 0.7478 1 (B2g) A -> 1 (B3g) B + 0.5280 1 (B2g) A -> 2 (B3g) B + 0.2041 1 (B3g) A -> 1 (B2g) B + -0.0846 1 (B2g) A -> 4 (B3g) B + + Summary of significant orbitals: + + Number Type Irrep Energy + 14 Occ Alpha 1 (B2g) -0.3427 + 15 Occ Alpha 1 (B3g) -0.2403 + 17 Vir Beta 1 (B2g) 0.0466 + 19 Vir Beta 1 (B3g) 0.0923 + 32 Vir Beta 2 (B3g) 0.1989 + 60 Vir Beta 4 (B3g) 0.6553 + + + EOMSF-CCSD calculation: CPU 87.31 s wall 90.14 s + + Total ccman2 time: CPU 183.13 s wall 199.15 s + + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au + 0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177 + 5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag + 0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u + 0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454 + 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g + 0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603 + 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u + 0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691 + 9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u + 0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843 + 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g + 0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113 + 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u + 1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419 + 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u + 1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676 + 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g + 1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905 + 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g + 1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239 + 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g + 2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726 + 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u + 2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653 + 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u + 4.434 + 23 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.693 -0.556 -0.534 -0.453 -0.382 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124 + 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u + 0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169 + 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u + 0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330 + 8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au + 0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434 + 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g + 0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580 + 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u + 0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703 + 10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u + 0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851 + 5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g + 0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090 + 5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g + 1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365 + 6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag + 1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629 + 6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag + 1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863 + 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g + 1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191 + 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag + 2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639 + 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g + 2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465 + 9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g + 3.601 3.663 4.444 + 23 B3u 23 B2u 23 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.205349 0.579517 + 2 C 0.205349 0.579517 + 3 C 0.205349 0.579517 + 4 C 0.205349 0.579517 + 5 H -0.205349 -0.079517 + 6 H -0.205349 -0.079517 + 7 H -0.205349 -0.079517 + 8 H -0.205349 -0.079517 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -20.7234 XY -0.0000 YY -22.7866 + XZ 0.0000 YZ 0.0000 ZZ -28.1376 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY -0.0000 XYY 0.0000 + YYY -0.0000 XXZ 0.0000 XYZ -0.0000 + YYZ 0.0000 XZZ 0.0000 YZZ -0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -134.1328 XXXY 0.0000 XXYY -32.2292 + XYYY -0.0000 YYYY -117.2622 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -33.1365 XYZZ -0.0000 YYZZ -30.7357 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb811:34:082021MonFeb811:34:082021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.632539\\@ + + Total job time: 206.87s(wall), 190.57s(cpu) + Mon Feb 8 11:34:08 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp b/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp new file mode 100644 index 0000000..6efa62d --- /dev/null +++ b/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp @@ -0,0 +1,26 @@ +$comment +EOM-SF-CCSD +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = eom-ccsd +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +MAX_SCF_CYCLES = 100 +SF_STATES = [2,2,0,0,0,0,0,0] +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp_34857.0 b/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp_34857.0 new file mode 100644 index 0000000..6efa62d --- /dev/null +++ b/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp_34857.0 @@ -0,0 +1,26 @@ +$comment +EOM-SF-CCSD +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = eom-ccsd +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +MAX_SCF_CYCLES = 100 +SF_STATES = [2,2,0,0,0,0,0,0] +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.log b/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.log new file mode 100644 index 0000000..328e512 --- /dev/null +++ b/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.log @@ -0,0 +1,473 @@ + +Running Job 1 of 1 AVTZ/CBD_eom_sf_ccsd_avtz.inp +qchem AVTZ/CBD_eom_sf_ccsd_avtz.inp_34857.0 /mnt/beegfs/tmpdir/qchem34857/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_eom_sf_ccsd_avtz.inp_34857.0 /mnt/beegfs/tmpdir/qchem34857/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Feb 8 15:38:06 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem34857// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 +Core orbitals will be frozen + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +EOM-SF-CCSD +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = eom-ccsd +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +MAX_SCF_CYCLES = 100 +SF_STATES = [2,2,0,0,0,0,0,0] +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVTZ + There are 92 shells and 276 basis functions + Total memory of 5000 MB is distributed as follows: + MEM_STATIC is set to 192 MB + QALLOC/CCMAN JOB total memory use is 4808 MB + Warning: actual memory use might exceed 5000 MB + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-14 yielded 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.19E-06 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.1267750153 1.28e-02 + 2 -153.6210268397 8.97e-04 + 3 -153.6647929498 2.42e-04 + 4 -153.6686566901 7.39e-05 + 5 -153.6689148835 2.10e-05 + 6 -153.6689563784 9.43e-06 + 7 -153.6689682559 3.47e-06 + 8 -153.6689701586 7.04e-07 + 9 -153.6689701225 1.57e-07 + 10 -153.6689701544 3.87e-08 + 11 -153.6689702070 1.04e-08 + 12 -153.6689701904 3.86e-09 + 13 -153.6689702004 2.30e-09 + 14 -153.6689701810 2.58e-09 + 15 -153.6689702389 3.84e-09 + 16 -153.6689701924 1.37e-09 + 17 -153.6689702562 3.14e-09 + 18 -153.6689701933 2.29e-09 + 19 -153.6689701920 1.83e-09 + 20 -153.6689701957 1.92e-09 + 21 -153.6689702336 1.86e-09 + 22 -153.6689702073 1.94e-09 + 23 -153.6689701237 6.92e-09 + 24 -153.6689702388 2.04e-09 + 25 -153.6689701790 2.66e-09 + 26 -153.6689702158 1.81e-09 + 27 -153.6689702236 2.93e-09 + 28 -153.6689702528 3.54e-09 + 29 -153.6689702046 2.80e-09 + 30 -153.6689702129 1.99e-09 + 31 -153.6689702234 1.10e-09 + 32 -153.6689702249 1.87e-09 + 33 -153.6689701740 2.77e-09 + 34 -153.6689701912 2.45e-09 + 35 -153.6689701841 3.09e-09 + 36 -153.6689701900 1.28e-09 + 37 -153.6689702308 2.10e-09 + 38 -153.6689701874 3.18e-09 + 39 -153.6689701970 4.18e-09 + 40 -153.6689702420 2.57e-09 + 41 -153.6689702563 3.40e-09 + 42 -153.6689701932 1.68e-09 + 43 -153.6689701924 1.82e-09 + 44 -153.6689702502 2.43e-09 + 45 -153.6689702041 1.47e-09 + 46 -153.6689702142 1.39e-09 + 47 -153.6689701701 3.04e-09 + 48 -153.6689702283 2.54e-09 + 49 -153.6689701638 3.09e-09 + 50 -153.6689701861 2.38e-09 + 51 -153.6689701583 2.73e-09 + 52 -153.6689702159 1.69e-09 + 53 -153.6689701553 3.24e-09 + 54 -153.6689701756 3.51e-09 + 55 -153.6689701963 1.69e-09 + 56 -153.6689702094 1.87e-09 + 57 -153.6689702601 2.73e-09 + 58 -153.6689701686 3.75e-09 + 59 -153.6689702320 1.40e-09 + 60 -153.6689702480 3.64e-09 + 61 -153.6689701832 2.88e-09 + 62 -153.6689702629 4.04e-09 + 63 -153.6689701468 5.78e-09 + 64 -153.6689701531 3.23e-09 + 65 -153.6689701400 5.30e-09 + 66 -153.6689701336 5.50e-09 + 67 -153.6689701721 5.00e-09 + 68 -153.6689702059 1.46e-09 + 69 -153.6689702129 1.33e-09 + 70 -153.6689702364 2.45e-09 + 71 -153.6689702548 4.80e-09 + 72 -153.6689701507 4.73e-09 + 73 -153.6689701643 2.98e-09 + 74 -153.6689702165 7.74e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 523.63s wall 524.00s + = 2.019209590 + SCF energy in the final basis set = -153.6689702165 + Total energy in the final basis set = -153.6689702165 + + + ------------------------------------------------------------------------------ + + CCMAN2: suite of methods based on coupled cluster + and equation of motion theories. + + Components: + * libvmm-1.3-trunk + by Evgeny Epifanovsky, Ilya Kaliman. + * libtensor-2.5-trunk + by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, + Ilya Kaliman. + * libcc-2.5-trunk + by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev, + Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov, + Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda, + Anastasia Gunina, Alexander Kunitsa, Joonho Lee. + + CCMAN original authors: + Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney, + Edward F. C. Byrd (2000) + Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang, + Ana-Maria C. Cristian (2003) + Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007) + Prashant Manohar (2009) + + ------------------------------------------------------------------------------ + + + Allocating and initializing 4808MB of RAM... + Calculation will run on 1 core. + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u + 0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141 + 2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag + 0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u + 0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341 + 8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u + 0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421 + 4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u + 0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500 + 11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u + 0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579 + 5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g + 0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731 + 5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g + 0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885 + 15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u + 0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950 + 8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u + 0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052 + 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u + 1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173 + 17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u + 1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257 + 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u + 1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424 + 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag + 1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616 + 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g + 1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803 + 11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u + 1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951 + 12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u + 1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085 + 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u + 2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362 + 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u + 2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819 + 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g + 2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189 + 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u + 3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430 + 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g + 3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571 + 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u + 3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788 + 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u + 3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992 + 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u + 4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185 + 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag + 4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368 + 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au + 4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636 + 36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u + 4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052 + 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g + 5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485 + 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g + 5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045 + 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag + 6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979 + 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g + 7.705 14.797 17.069 17.531 17.566 + 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + + Beta MOs, Unrestricted + -- Occupied -- +-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.692 -0.556 -0.535 -0.452 -0.382 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102 + 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag + 0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141 + 5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u + 0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276 + 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g + 0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343 + 8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u + 0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414 + 3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g + 0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499 + 10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g + 0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576 + 12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g + 0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725 + 6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag + 0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844 + 14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u + 0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944 + 6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g + 0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055 + 18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u + 1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146 + 18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au + 1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260 + 22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u + 1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419 + 10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag + 1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558 + 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u + 1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755 + 12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u + 1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924 + 11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g + 1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068 + 14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag + 2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286 + 12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u + 2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757 + 13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u + 2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160 + 15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u + 3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337 + 17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u + 3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564 + 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g + 3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783 + 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag + 3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927 + 18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag + 3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134 + 17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g + 4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351 + 37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au + 4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630 + 38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g + 4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022 + 40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag + 5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258 + 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g + 5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770 + 43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g + 5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768 + 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u + 6.958 6.983 7.707 14.806 17.076 17.539 17.575 + 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + + Occupation and symmetry of molecular orbitals + + Point group: D2h (8 irreducible representations). + + Ag B1g B2g B3g Au B1u B2u B3u All + ------------------------------------------------------------------------ + All molecular orbitals: + - Alpha 46 46 23 23 23 23 46 46 276 + - Beta 46 46 23 23 23 23 46 46 276 + ------------------------------------------------------------------------ + Alpha orbitals: + - Frozen occupied 1 1 0 0 0 0 1 1 4 + - Active occupied 3 1 1 1 0 1 2 2 11 + - Active virtual 42 44 22 22 23 22 43 43 261 + - Frozen virtual 0 0 0 0 0 0 0 0 0 + ------------------------------------------------------------------------ + Beta orbitals: + - Frozen occupied 1 1 0 0 0 0 1 1 4 + - Active occupied 3 1 0 0 0 1 2 2 9 + - Active virtual 42 44 23 23 23 22 43 43 263 + - Frozen virtual 0 0 0 0 0 0 0 0 0 + ------------------------------------------------------------------------ + + Import integrals: CPU 0.00 s wall 0.00 s + diff --git a/EOM-SF-CCSD/q_chem b/EOM-SF-CCSD/q_chem new file mode 100755 index 0000000..03fc999 --- /dev/null +++ b/EOM-SF-CCSD/q_chem @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name=EOM-SF-CCSD +#SBATCH --nodes=1 +#SBATCH -n 4 +#SBATCH -p q-chem + +#g09 cbutadiene_opt.com + +qchem AVTZ/CBD_eom_sf_ccsd_avtz.inp AVTZ/CBD_eom_sf_ccsd_avtz.log + + diff --git a/EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.inp b/EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.inp new file mode 100644 index 0000000..f61d6a6 --- /dev/null +++ b/EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.inp @@ -0,0 +1,25 @@ +$comment +EOM-SF-CC(2,3) +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = eom-cc(2,3) +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +SF_STATES = [2,2,0,0,0,0,0,0] +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.log b/EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.log new file mode 100644 index 0000000..de828f2 --- /dev/null +++ b/EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.log @@ -0,0 +1,246 @@ + +Running Job 1 of 1 AVTZ/CBD_eom_sf_cc2_3_avtz.inp +qchem AVTZ/CBD_eom_sf_cc2_3_avtz.inp_35055.0 /mnt/beegfs/tmpdir/qchem35055/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_eom_sf_cc2_3_avtz.inp_35055.0 /mnt/beegfs/tmpdir/qchem35055/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Feb 8 15:40:50 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem35055// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 +Core orbitals will be frozen + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +EOM-SF-CC(2,3) +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = eom-cc(2,3) +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +SF_STATES = [2,2,0,0,0,0,0,0] +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVTZ + There are 92 shells and 276 basis functions + Total memory of 5000 MB is distributed as follows: + MEM_STATIC is set to 192 MB + QALLOC/CCMAN JOB total memory use is 4808 MB + Warning: actual memory use might exceed 5000 MB + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-14 yielded 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.19E-06 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.1267750153 1.28e-02 + 2 -153.6210268397 8.97e-04 + 3 -153.6647929498 2.42e-04 + 4 -153.6686566901 7.39e-05 + 5 -153.6689148835 2.10e-05 + 6 -153.6689563784 9.43e-06 + 7 -153.6689682559 3.47e-06 + 8 -153.6689701586 7.04e-07 + 9 -153.6689701225 1.57e-07 + 10 -153.6689701544 3.87e-08 + 11 -153.6689702070 1.04e-08 + 12 -153.6689701904 3.86e-09 + 13 -153.6689702004 2.30e-09 + 14 -153.6689701810 2.58e-09 + 15 -153.6689702389 3.84e-09 + 16 -153.6689701924 1.37e-09 + 17 -153.6689702562 3.14e-09 + 18 -153.6689701933 2.29e-09 + 19 -153.6689701920 1.83e-09 + 20 -153.6689701957 1.92e-09 + 21 -153.6689702336 1.86e-09 + 22 -153.6689702073 1.94e-09 + 23 -153.6689701237 6.92e-09 + 24 -153.6689702388 2.04e-09 + 25 -153.6689701790 2.66e-09 + 26 -153.6689702158 1.81e-09 + 27 -153.6689702236 2.93e-09 + 28 -153.6689702528 3.54e-09 + 29 -153.6689702046 2.80e-09 + 30 -153.6689702129 1.99e-09 + 31 -153.6689702234 1.10e-09 + 32 -153.6689702249 1.87e-09 + 33 -153.6689701740 2.77e-09 + 34 -153.6689701912 2.45e-09 + 35 -153.6689701841 3.09e-09 + 36 -153.6689701900 1.28e-09 + 37 -153.6689702308 2.10e-09 + 38 -153.6689701874 3.18e-09 + 39 -153.6689701970 4.18e-09 + 40 -153.6689702420 2.57e-09 + 41 -153.6689702563 3.40e-09 + 42 -153.6689701932 1.68e-09 + 43 -153.6689701924 1.82e-09 + 44 -153.6689702502 2.43e-09 + 45 -153.6689702041 1.47e-09 + 46 -153.6689702142 1.39e-09 + 47 -153.6689701701 3.04e-09 + 48 -153.6689702283 2.54e-09 + 49 -153.6689701638 3.09e-09 + 50 -153.6689701861 2.38e-09 +gen_scfman_exception: SCF failed to converge + + Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183: + + Error in gen_scfman + + + Please submit a crash report at q-chem.com/reporter + + diff --git a/EOM-SF-CC_2_3/q_chem b/EOM-SF-CC_2_3/q_chem index ea0d16f..dc7060a 100755 --- a/EOM-SF-CC_2_3/q_chem +++ b/EOM-SF-CC_2_3/q_chem @@ -1,11 +1,11 @@ #!/bin/bash #SBATCH --job-name=EOM-CC(2,3) #SBATCH --nodes=1 -#SBATCH -n 8 +#SBATCH -n 4 #SBATCH -p q-chem #g09 cbutadiene_opt.com -qchem AVDZ/CBD_eom_sf_cc2_3_avdz.inp AVDZ/CBD_eom_sf_cc2_3_avdz.log +qchem AVTZ/CBD_eom_sf_cc2_3_avtz.inp AVTZ/CBD_eom_sf_cc2_3_avtz.log diff --git a/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log b/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log index 1749c73..735c875 100644 --- a/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log +++ b/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log @@ -1,7 +1,7 @@ Running Job 1 of 1 AVQZ/CBD_sf_adc2_x_avqz.inp -qchem AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0 /mnt/beegfs/tmpdir/qchem25844/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0 /mnt/beegfs/tmpdir/qchem25844/ +qchem AVQZ/CBD_sf_adc2_x_avqz.inp_32399.0 /mnt/beegfs/tmpdir/qchem32399/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc2_x_avqz.inp_32399.0 /mnt/beegfs/tmpdir/qchem32399/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0 /mnt/beegfs/tmpdir/qchem25844/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Sun Feb 7 21:23:15 2021 + Q-Chem begins on Mon Feb 8 11:27:16 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem25844// + Scratch files written to /mnt/beegfs/tmpdir/qchem32399// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 @@ -201,7 +201,7 @@ $end 11 -153.6778601363 5.88E-09 Convergence criterion met --------------------------------------- = 2.0193 - SCF time: CPU 981.16 s wall 983.22 s + SCF time: CPU 1092.14 s wall 1093.83 s SCF energy in the final basis set = -153.67786014 Total energy in the final basis set = -153.67786014 ================================================================================ @@ -503,29 +503,3 @@ $end 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 26.430 26.656 79 B1g 80 B3u - --------------------------------------------------------------------------------- - HF Summary --------------------------------------------------------------------------------- - Energy: -153.6778601363 a.u. - Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000] - Total dipole [Debye]: 0.000000 - [a.u.]: [ 101.840382, 84.992596, 20.747863] - Total [a.u.]: 207.580841 --------------------------------------------------------------------------------- - --------------------------------------------------------------------------------- - MP(2) Summary --------------------------------------------------------------------------------- - MP energy contribution: -0.7691395495 a.u. - Total energy: -154.4469996858 a.u. - Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000] - Total dipole [Debye]: 0.000000 - [a.u.]: [ 101.739333, 84.720857, 20.320490] - Total [a.u.]: 206.780680 --------------------------------------------------------------------------------- - Starting Davidson for excited states of irrep Ag ... --------------------------------------------------------------------------------- - It NVec Conv Avg. Norm Max. Norm Conv. states Remark --------------------------------------------------------------------------------- - 2 0 3.970e-01 5.628e-01 0.1930 n n Guess. diff --git a/SF-ADC/sf-adc2-x/q_chem b/SF-ADC/sf-adc2-x/q_chem index 65cbd49..9c889f6 100755 --- a/SF-ADC/sf-adc2-x/q_chem +++ b/SF-ADC/sf-adc2-x/q_chem @@ -1,7 +1,7 @@ #!/bin/bash #SBATCH --job-name=SF-ADC2-X #SBATCH --nodes=1 -#SBATCH -n 8 +#SBATCH -n 4 #SBATCH -p q-chem #g09 cbutadiene_opt.com diff --git a/SF-ADC/sf-adc3/q_chem b/SF-ADC/sf-adc3/q_chem index cbaf067..52d0d92 100755 --- a/SF-ADC/sf-adc3/q_chem +++ b/SF-ADC/sf-adc3/q_chem @@ -1,7 +1,7 @@ #!/bin/bash #SBATCH --job-name=SF-ADC3 #SBATCH --nodes=1 -#SBATCH -n 8 +#SBATCH -n 4 #SBATCH -p q-chem #g09 cbutadiene_opt.com diff --git a/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp b/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp index f41f75c..81114ad 100644 --- a/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp +++ b/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp @@ -1,46 +1,17 @@ -$comment -SCF_GUESS -$end - -$molecule -0 1 -C -1.47868321 -1.27004715 0.00000000 -C 1.47868321 -1.27004715 0.00000000 -C -1.47868321 1.27004715 0.00000000 -C 1.47868321 1.27004715 0.00000000 -H -2.91448237 -2.70994518 -0.00000000 -H 2.91448237 -2.70994518 0.00000000 -H -2.91448237 2.70994518 0.00000000 -H 2.91448237 2.70994518 -0.00000000 -$end - -$rem -JOBTYPE = sp -METHOD = HF -BASIS = aug-cc-pVQZ -SCF_CONVERGENCE = 9 -THRESH = 12 -MAX_SCF_CYCLES = 1 -UNRESTRICTED = TRUE -RPA = FALSE -$end - -@@@@@ - $comment SF-CIS $end $molecule 0 3 -C -1.47868321 -1.27004715 0.00000000 -C 1.47868321 -1.27004715 0.00000000 -C -1.47868321 1.27004715 0.00000000 -C 1.47868321 1.27004715 0.00000000 -H -2.91448237 -2.70994518 -0.00000000 -H 2.91448237 -2.70994518 0.00000000 -H -2.91448237 2.70994518 0.00000000 -H 2.91448237 2.70994518 -0.00000000 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 $end $rem @@ -53,9 +24,8 @@ MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE -CIS_N_ROOTS = 10 +CIS_N_ROOTS = 20 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE -SCF_GUESS = READ $end diff --git a/SF-CIS/AVQZ/CBD_sf_cis_avqz.log b/SF-CIS/AVQZ/CBD_sf_cis_avqz.log index 752940e..88d3b85 100644 --- a/SF-CIS/AVQZ/CBD_sf_cis_avqz.log +++ b/SF-CIS/AVQZ/CBD_sf_cis_avqz.log @@ -1,7 +1,7 @@ -Running Job 1 of 2 AVQZ/CBD_sf_cis_avqz.inp -qchem AVQZ/CBD_sf_cis_avqz.inp_29229.0 /mnt/beegfs/tmpdir/qchem29229/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_29229.0 /mnt/beegfs/tmpdir/qchem29229/ +Running Job 1 of 1 AVQZ/CBD_sf_cis_avqz.inp +qchem AVQZ/CBD_sf_cis_avqz.inp_32769.0 /mnt/beegfs/tmpdir/qchem32769/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_32769.0 /mnt/beegfs/tmpdir/qchem32769/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,18 +73,18 @@ qchem AVQZ/CBD_sf_cis_avqz.inp_29229.0 /mnt/beegfs/tmpdir/qchem29229/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Tue Feb 2 14:37:44 2021 + Q-Chem begins on Mon Feb 8 11:28:22 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem29229// + Scratch files written to /mnt/beegfs/tmpdir/qchem32769// 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: 28 +NAlpha2: 30 NElect 28 -Mult 1 +Mult 3 Checking the input file for inconsistencies... ...done. @@ -92,19 +92,19 @@ Checking the input file for inconsistencies... ...done. User input: -------------------------------------------------------------- $comment -SCF_GUESS +SF-CIS $end $molecule -0 1 -C -1.47868321 -1.27004715 0.00000000 -C 1.47868321 -1.27004715 0.00000000 -C -1.47868321 1.27004715 0.00000000 -C 1.47868321 1.27004715 0.00000000 -H -2.91448237 -2.70994518 -0.00000000 -H 2.91448237 -2.70994518 0.00000000 -H -2.91448237 2.70994518 0.00000000 -H 2.91448237 2.70994518 -0.00000000 +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 $end $rem @@ -113,29 +113,33 @@ METHOD = HF BASIS = aug-cc-pVQZ SCF_CONVERGENCE = 9 THRESH = 12 -MAX_SCF_CYCLES = 1 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE RPA = FALSE $end - -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- - 1 C 1.4786832100 1.2700471500 -0.0000000000 - 2 C -1.4786832100 1.2700471500 0.0000000000 - 3 C 1.4786832100 -1.2700471500 -0.0000000000 - 4 C -1.4786832100 -1.2700471500 0.0000000000 - 5 H 2.9144823700 2.7099451800 -0.0000000000 - 6 H -2.9144823700 2.7099451800 0.0000000000 - 7 H 2.9144823700 -2.7099451800 -0.0000000000 - 8 H -2.9144823700 -2.7099451800 0.0000000000 + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 - Nuclear Repulsion Energy = 52.30311973 hartrees - There are 14 alpha and 14 beta electrons + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVQZ There are 136 shells and 504 basis functions @@ -145,24 +149,29 @@ $end Distance Matrix (Angstroms) C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) - C ( 2) 2.957366 - C ( 3) 2.540094 3.898473 - C ( 4) 3.898473 2.540094 2.957366 - H ( 5) 2.033427 4.623117 4.231059 5.927921 - H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 - H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 - H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 H ( 7) - H ( 8) 5.828965 + H ( 8) 3.084555 - A cutoff of 1.0D-12 yielded 7720 shell pairs - There are 105568 function pairs ( 171016 Cartesian) - Smallest overlap matrix eigenvalue = 3.74E-05 + A cutoff of 1.0D-12 yielded 9126 shell pairs + There are 126486 function pairs ( 204852 Cartesian) + Smallest overlap matrix eigenvalue = 6.08E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 1.349E-10 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied - Nucleus-field energy = 0.0000000080 hartrees + Nucleus-field energy = 0.0000000022 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons @@ -181,250 +190,41 @@ $end --------------------------------------- Cycle Energy DIIS error --------------------------------------- - 1 -150.8548341102 7.43e-04 -gen_scfman_exception: SCF failed to converge - - Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183: - - Error in gen_scfman - - - Please submit a crash report at q-chem.com/reporter - - - -Running Job 2 of 2 AVQZ/CBD_sf_cis_avqz.inp -qchem AVQZ/CBD_sf_cis_avqz.inp_29229.1 /mnt/beegfs/tmpdir/qchem29229/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_29229.1 /mnt/beegfs/tmpdir/qchem29229/ - Welcome to Q-Chem - A Quantum Leap Into The Future Of Chemistry - - - Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) - - Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, - J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, - M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, - Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, - H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, - S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, - K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, - A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, - A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, - S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, - J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, - J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, - P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, - E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, - Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, - D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, - Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, - S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, - E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, - Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, - T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, - S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, - J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, - J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, - S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, - M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, - T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, - T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, - M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, - J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, - Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, - Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, - W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, - A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, - A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, - T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, - WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, - J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, - P. M. W. Gill, M. Head-Gordon - - Contributors to earlier versions of Q-Chem not listed above: - R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, - S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, - Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, - R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, - A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, - S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, - R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, - S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, - P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, - C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, - Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, - H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, - D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, - C. F. Williams, Q. Wu, X. Xu, W. Zhang - - Please cite Q-Chem as follows: - Y. Shao et al., Mol. Phys. 113, 184-215 (2015) - DOI: 10.1080/00268976.2014.952696 - - Q-Chem 5.2.1 for Intel X86 EM64T Linux - - Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). - http://arma.sourceforge.net/ - - Q-Chem begins on Tue Feb 2 14:39:48 2021 - -Host: -0 - - Scratch files written to /mnt/beegfs/tmpdir/qchem29229// - Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 -Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: - MEM_TOTAL 5000 -NAlpha2: 30 -NElect 28 -Mult 3 - -Checking the input file for inconsistencies... ...done. - --------------------------------------------------------------- -User input: --------------------------------------------------------------- - -$comment -SF-CIS -$end - -$molecule -0 3 -C -1.47868321 -1.27004715 0.00000000 -C 1.47868321 -1.27004715 0.00000000 -C -1.47868321 1.27004715 0.00000000 -C 1.47868321 1.27004715 0.00000000 -H -2.91448237 -2.70994518 -0.00000000 -H 2.91448237 -2.70994518 0.00000000 -H -2.91448237 2.70994518 0.00000000 -H 2.91448237 2.70994518 -0.00000000 -$end - -$rem -JOBTYPE = sp -METHOD = HF -BASIS = aug-cc-pVQZ -SCF_CONVERGENCE = 9 -THRESH = 12 -MAX_SCF_CYCLES = 100 -MAX_CIS_CYCLES = 100 -SPIN_FLIP = TRUE -UNRESTRICTED = TRUE -CIS_N_ROOTS = 10 -CIS_SINGLETS = TRUE -CIS_TRIPLETS = TRUE -RPA = FALSE -SCF_GUESS = READ -$end --------------------------------------------------------------- - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 C 1.4786832100 1.2700471500 -0.0000000000 - 2 C -1.4786832100 1.2700471500 0.0000000000 - 3 C 1.4786832100 -1.2700471500 -0.0000000000 - 4 C -1.4786832100 -1.2700471500 0.0000000000 - 5 H 2.9144823700 2.7099451800 -0.0000000000 - 6 H -2.9144823700 2.7099451800 0.0000000000 - 7 H 2.9144823700 -2.7099451800 -0.0000000000 - 8 H -2.9144823700 -2.7099451800 0.0000000000 - ---------------------------------------------------------------- - Molecular Point Group D2h NOp = 8 - Largest Abelian Subgroup D2h NOp = 8 - Nuclear Repulsion Energy = 52.30311973 hartrees - There are 15 alpha and 13 beta electrons - Requested basis set is aug-cc-pVQZ - There are 136 shells and 504 basis functions - - Total QAlloc Memory Limit 5000 MB - Mega-Array Size 188 MB - MEM_STATIC part 192 MB - - Distance Matrix (Angstroms) - C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) - C ( 2) 2.957366 - C ( 3) 2.540094 3.898473 - C ( 4) 3.898473 2.540094 2.957366 - H ( 5) 2.033427 4.623117 4.231059 5.927921 - H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 - H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 - H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 - H ( 7) - H ( 8) 5.828965 - - A cutoff of 1.0D-12 yielded 7720 shell pairs - There are 105568 function pairs ( 171016 Cartesian) - Smallest overlap matrix eigenvalue = 3.74E-05 - - Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 - - Standard Electronic Orientation quadrupole field applied - Nucleus-field energy = 0.0000000080 hartrees - Guess MOs from SCF MO coefficient file - - ----------------------------------------------------------------------- - General SCF calculation program by - Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, - David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, - Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, - Bang C. Huynh - ----------------------------------------------------------------------- - Hartree-Fock - A unrestricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-09 + 1 -155.1299375991 7.07e-03 + 2 -153.6296355923 4.97e-04 + 3 -153.6736336845 1.34e-04 + 4 -153.6775396488 4.16e-05 + 5 -153.6778039657 1.16e-05 + 6 -153.6778461173 5.23e-06 + 7 -153.6778580863 1.96e-06 + 8 -153.6778600556 4.07e-07 + 9 -153.6778601306 9.16e-08 + 10 -153.6778601346 2.23e-08 + 11 -153.6778601334 5.48e-09 + 12 -153.6778601351 1.19e-09 + 13 -153.6778601344 2.60e-10 Convergence criterion met --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - 1 -151.9632097525 1.06e-03 - 2 -152.0208468113 1.13e-03 - 3 -152.3396269467 1.75e-04 - 4 -152.3542654355 8.42e-05 - 5 -152.3619739839 7.59e-05 - 6 -152.3662431487 8.36e-05 - 7 -152.3594229408 5.92e-05 - 8 -152.3599344926 3.58e-05 - 9 -152.3621514215 1.43e-05 - 10 -152.3623652184 5.87e-06 - 11 -152.3624276216 3.61e-06 - 12 -152.3624508632 2.02e-06 - 13 -152.3624594052 1.11e-06 - 14 -152.3624626386 5.73e-07 - 15 -152.3624635611 3.27e-07 - 16 -152.3624638729 1.58e-07 - 17 -152.3624639174 5.98e-08 - 18 -152.3624639232 1.89e-08 - 19 -152.3624639238 9.09e-09 - 20 -152.3624639239 4.10e-09 - 21 -152.3624639240 1.24e-09 - 22 -152.3624639240 4.68e-10 Convergence criterion met - --------------------------------------- - SCF time: CPU 1331.86s wall 1333.00s - = 2.420576273 - SCF energy in the final basis set = -152.3624639240 - Total energy in the final basis set = -152.3624639240 + SCF time: CPU 1487.97s wall 1488.00s + = 2.019348030 + SCF energy in the final basis set = -153.6778601344 + Total energy in the final basis set = -153.6778601344 Spin-flip UCIS calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- - 1 0 10 0.004862 0.000579 - 2 0 10 0.001400 0.000246 - 3 0 10 0.006422 0.001913 - 4 0 10 0.003315 0.000689 - 5 0 10 0.001960 0.000447 - 6 0 10 0.001275 0.000459 - 7 0 10 0.002121 0.001265 - 8 3 7 0.001080 0.000411 - 9 4 6 0.000499 0.000178 - 10 4 6 0.000141 0.000050 - 11 5 5 0.000028 0.000009 - 12 8 2 0.000007 0.000002 - 13 10 0 0.000003 0.000001 Roots Converged + 1 0 20 0.007183 0.000997 + 2 0 20 0.004542 0.000591 + 3 0 20 0.004286 0.001093 + 4 0 20 0.001707 0.000366 + 5 0 20 0.001801 0.000762 + 6 4 16 0.000502 0.000204 + 7 6 14 0.000160 0.000050 + 8 15 5 0.000045 0.000022 + 9 17 3 0.000016 0.000007 + 10 19 1 0.000008 0.000002 + 11 20 0 0.000007 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- @@ -432,132 +232,166 @@ $end (The first "excited" state might be the ground state) --------------------------------------------------- - Excited state 1: excitation energy (eV) = -0.1724 - Total energy for state 1: -152.36879866 au - : 0.9317 - D( 9) --> V( 3) amplitude = 0.2480 - D( 10) --> V( 9) amplitude = -0.1869 - D( 11) --> V( 3) amplitude = 0.2486 - D( 13) --> V( 5) amplitude = 0.2208 - S( 1) --> V( 1) amplitude = 0.4806 alpha - S( 1) --> V( 15) amplitude = 0.1627 alpha - S( 2) --> S( 1) amplitude = 0.6356 alpha - S( 2) --> V( 4) amplitude = 0.2334 alpha + Excited state 1: excitation energy (eV) = -1.2673 + Total energy for state 1: -153.72443385 au + : 0.0855 + S( 1) --> V( 16) amplitude = 0.2185 alpha + S( 2) --> V( 3) amplitude = 0.8476 alpha + S( 2) --> V( 10) amplitude = -0.3706 alpha - Excited state 2: excitation energy (eV) = 0.0099 - Total energy for state 2: -152.36210116 au - : 1.9638 - S( 1) --> S( 1) amplitude = 0.1551 alpha - S( 2) --> V( 1) amplitude = 0.8966 alpha - S( 2) --> V( 15) amplitude = 0.2003 alpha + Excited state 2: excitation energy (eV) = 0.2039 + Total energy for state 2: -153.67036516 au + : 2.0541 + S( 1) --> V( 3) amplitude = -0.6160 alpha + S( 1) --> V( 10) amplitude = 0.2843 alpha + S( 2) --> V( 4) amplitude = 0.4121 alpha + S( 2) --> V( 16) amplitude = -0.5446 alpha + S( 2) --> V( 35) amplitude = -0.1662 alpha - Excited state 3: excitation energy (eV) = 0.2208 - Total energy for state 3: -152.35434846 au - : 1.4065 - D( 9) --> V( 5) amplitude = -0.1642 - D( 10) --> V( 1) amplitude = -0.1762 - D( 13) --> V( 3) amplitude = -0.1739 - S( 1) --> V( 9) amplitude = 0.2326 alpha - S( 2) --> S( 2) amplitude = 0.8649 alpha - S( 2) --> V( 6) amplitude = 0.1928 alpha + Excited state 3: excitation energy (eV) = 2.4342 + Total energy for state 3: -153.58840503 au + : 0.0579 + S( 1) --> V( 3) amplitude = -0.6447 alpha + S( 1) --> V( 10) amplitude = 0.2689 alpha + S( 2) --> V( 4) amplitude = -0.4787 alpha + S( 2) --> V( 16) amplitude = 0.4976 alpha - Excited state 4: excitation energy (eV) = 0.2861 - Total energy for state 4: -152.35195176 au - : 2.2149 - D( 9) --> V( 4) amplitude = 0.3065 - D( 9) --> V( 10) amplitude = 0.2005 - D( 10) --> V( 7) amplitude = -0.2237 - D( 10) --> V( 12) amplitude = -0.3044 - D( 11) --> S( 1) amplitude = 0.1653 - D( 12) --> V( 2) amplitude = -0.4228 - D( 12) --> V( 8) amplitude = 0.1703 - D( 13) --> S( 2) amplitude = -0.3432 - D( 13) --> V( 6) amplitude = 0.2014 - D( 13) --> V( 11) amplitude = -0.3165 - S( 1) --> V( 2) amplitude = -0.2399 alpha - S( 2) --> V( 3) amplitude = 0.1975 alpha + Excited state 4: excitation energy (eV) = 3.8405 + Total energy for state 4: -153.53672485 au + : 1.0238 + S( 2) --> S( 1) amplitude = 0.8759 alpha + S( 2) --> V( 9) amplitude = -0.2034 alpha + S( 2) --> V( 15) amplitude = 0.4029 alpha - Excited state 5: excitation energy (eV) = 0.2944 - Total energy for state 5: -152.35164400 au - : 1.9702 - D( 9) --> S( 2) amplitude = -0.3968 - D( 9) --> V( 11) amplitude = -0.1601 - D( 10) --> V( 2) amplitude = -0.2874 - D( 11) --> S( 2) amplitude = -0.3340 - D( 11) --> V( 6) amplitude = -0.1745 - D( 13) --> V( 4) amplitude = 0.3372 - D( 13) --> V( 10) amplitude = 0.1729 - S( 1) --> V( 12) amplitude = -0.2840 alpha - S( 1) --> V( 13) amplitude = 0.3444 alpha - S( 2) --> V( 5) amplitude = 0.2051 alpha + Excited state 5: excitation energy (eV) = 4.0750 + Total energy for state 5: -153.52810770 au + : 0.1001 + S( 1) --> V( 4) amplitude = -0.5628 alpha + S( 1) --> V( 16) amplitude = 0.6950 alpha + S( 1) --> V( 35) amplitude = 0.1921 alpha + S( 2) --> V( 3) amplitude = -0.3403 alpha - Excited state 6: excitation energy (eV) = 0.3506 - Total energy for state 6: -152.34958088 au - : 1.9650 - D( 9) --> V( 6) amplitude = 0.2171 - D( 9) --> V( 11) amplitude = -0.2085 - D( 10) --> V( 2) amplitude = -0.3860 - D( 11) --> S( 2) amplitude = 0.3523 - D( 12) --> V( 12) amplitude = -0.2005 - D( 13) --> S( 1) amplitude = -0.4592 - D( 13) --> V( 4) amplitude = 0.1811 - D( 13) --> V( 10) amplitude = 0.2015 - S( 1) --> V( 13) amplitude = -0.3715 alpha + Excited state 6: excitation energy (eV) = 4.2365 + Total energy for state 6: -153.52217151 au + : 1.0263 + S( 2) --> S( 2) amplitude = 0.7869 alpha + S( 2) --> V( 7) amplitude = 0.4515 alpha + S( 2) --> V( 12) amplitude = -0.1738 alpha + S( 2) --> V( 20) amplitude = -0.2557 alpha - Excited state 7: excitation energy (eV) = 0.4571 - Total energy for state 7: -152.34566533 au - : 2.1841 - D( 9) --> V( 2) amplitude = -0.3857 - D( 9) --> V( 8) amplitude = 0.1565 - D( 10) --> S( 2) amplitude = -0.2791 - D( 10) --> V( 6) amplitude = 0.1838 - D( 10) --> V( 11) amplitude = -0.2806 - D( 11) --> V( 2) amplitude = 0.1539 - D( 12) --> S( 1) amplitude = -0.2413 - D( 12) --> V( 4) amplitude = 0.2718 - D( 12) --> V( 10) amplitude = 0.2055 - D( 13) --> V( 7) amplitude = -0.2459 - D( 13) --> V( 12) amplitude = -0.3220 - S( 1) --> V( 4) amplitude = 0.2211 alpha - S( 2) --> V( 1) amplitude = -0.3285 alpha + Excited state 7: excitation energy (eV) = 4.3176 + Total energy for state 7: -153.51918998 au + : 1.0254 + S( 2) --> V( 1) amplitude = 0.8458 alpha + S( 2) --> V( 8) amplitude = 0.4513 alpha + S( 2) --> V( 13) amplitude = -0.1642 alpha - Excited state 8: excitation energy (eV) = 0.6000 - Total energy for state 8: -152.34041573 au - : 0.8539 - D( 9) --> V( 3) amplitude = -0.2403 - D( 10) --> V( 9) amplitude = 0.1780 - D( 11) --> V( 3) amplitude = -0.2290 - D( 13) --> V( 5) amplitude = -0.2103 - S( 1) --> V( 1) amplitude = -0.4728 alpha - S( 1) --> V( 15) amplitude = -0.1506 alpha - S( 2) --> S( 1) amplitude = 0.6848 alpha - S( 2) --> V( 4) amplitude = 0.2220 alpha + Excited state 8: excitation energy (eV) = 4.6208 + Total energy for state 8: -153.50805042 au + : 1.0221 + S( 2) --> V( 5) amplitude = 0.9694 alpha - Excited state 9: excitation energy (eV) = 0.7647 - Total energy for state 9: -152.33436085 au - : 1.7311 - D( 9) --> V( 5) amplitude = -0.3318 - D( 10) --> V( 1) amplitude = -0.3882 - D( 11) --> V( 5) amplitude = -0.1849 - D( 13) --> V( 3) amplitude = -0.4095 - S( 1) --> V( 9) amplitude = 0.4403 alpha - S( 1) --> V( 21) amplitude = -0.1573 alpha - S( 2) --> S( 2) amplitude = -0.4197 alpha + Excited state 9: excitation energy (eV) = 4.8286 + Total energy for state 9: -153.50041195 au + : 1.0266 + D( 11) --> V( 3) amplitude = 0.5495 + D( 11) --> V( 10) amplitude = -0.2596 + S( 2) --> V( 11) amplitude = 0.2953 alpha + S( 2) --> V( 26) amplitude = 0.5410 alpha + S( 2) --> V( 43) amplitude = 0.2308 alpha + S( 2) --> V( 47) amplitude = 0.2906 alpha + S( 2) --> V( 48) amplitude = 0.1803 alpha - Excited state 10: excitation energy (eV) = 0.8537 - Total energy for state 10: -152.33109278 au - : 1.8423 - D( 10) --> S( 2) amplitude = -0.2408 - D( 13) --> V( 13) amplitude = 0.3106 - S( 1) --> S( 1) amplitude = 0.7592 alpha - S( 1) --> V( 4) amplitude = 0.2388 alpha - S( 2) --> V( 1) amplitude = -0.1949 alpha + Excited state 10: excitation energy (eV) = 4.9974 + Total energy for state 10: -153.49421033 au + : 1.0497 + D( 13) --> V( 3) amplitude = 0.7973 + D( 13) --> V( 10) amplitude = -0.3448 + S( 2) --> S( 2) amplitude = -0.2980 alpha + S( 2) --> V( 20) amplitude = -0.2100 alpha + S( 2) --> V( 42) amplitude = 0.1559 alpha + + Excited state 11: excitation energy (eV) = 5.0345 + Total energy for state 11: -153.49284680 au + : 1.0237 + S( 2) --> S( 1) amplitude = 0.2517 alpha + S( 2) --> V( 9) amplitude = 0.8693 alpha + S( 2) --> V( 21) amplitude = 0.3247 alpha + S( 2) --> V( 28) amplitude = -0.2172 alpha + + Excited state 12: excitation energy (eV) = 5.0594 + Total energy for state 12: -153.49193208 au + : 1.0249 + S( 2) --> V( 2) amplitude = 0.8689 alpha + S( 2) --> V( 14) amplitude = -0.4320 alpha + S( 2) --> V( 25) amplitude = 0.1662 alpha + + Excited state 13: excitation energy (eV) = 5.3537 + Total energy for state 13: -153.48111557 au + : 1.0231 + S( 2) --> V( 6) amplitude = 0.9656 alpha + S( 2) --> V( 24) amplitude = 0.2376 alpha + + Excited state 14: excitation energy (eV) = 5.6503 + Total energy for state 14: -153.47021643 au + : 1.0291 + D( 13) --> V( 3) amplitude = -0.3375 + S( 2) --> S( 2) amplitude = -0.4640 alpha + S( 2) --> V( 7) amplitude = 0.5627 alpha + S( 2) --> V( 20) amplitude = -0.4735 alpha + S( 2) --> V( 42) amplitude = 0.2424 alpha + + Excited state 15: excitation energy (eV) = 5.8074 + Total energy for state 15: -153.46444039 au + : 0.9989 + S( 2) --> V( 3) amplitude = 0.3870 alpha + S( 2) --> V( 10) amplitude = 0.8871 alpha + + Excited state 16: excitation energy (eV) = 5.8681 + Total energy for state 16: -153.46221054 au + : 1.0136 + S( 2) --> V( 4) amplitude = 0.7703 alpha + S( 2) --> V( 16) amplitude = 0.5807 alpha + S( 2) --> V( 35) amplitude = 0.2043 alpha + + Excited state 17: excitation energy (eV) = 6.0001 + Total energy for state 17: -153.45736157 au + : 1.0242 + S( 2) --> V( 1) amplitude = -0.5004 alpha + S( 2) --> V( 8) amplitude = 0.7909 alpha + S( 2) --> V( 19) amplitude = -0.1820 alpha + S( 2) --> V( 23) amplitude = -0.2616 alpha + + Excited state 18: excitation energy (eV) = 6.2937 + Total energy for state 18: -153.44657200 au + : 1.0249 + S( 2) --> S( 1) amplitude = -0.4066 alpha + S( 2) --> V( 15) amplitude = 0.8586 alpha + S( 2) --> V( 37) amplitude = 0.1980 alpha + + Excited state 19: excitation energy (eV) = 6.4206 + Total energy for state 19: -153.44190702 au + : 1.0379 + D( 12) --> V( 3) amplitude = 0.1945 + S( 1) --> S( 1) amplitude = 0.5735 alpha + S( 1) --> V( 15) amplitude = 0.3128 alpha + S( 2) --> V( 2) amplitude = -0.4091 alpha + S( 2) --> V( 14) amplitude = -0.4836 alpha + S( 2) --> V( 25) amplitude = 0.2454 alpha + + Excited state 20: excitation energy (eV) = 6.5497 + Total energy for state 20: -153.43716247 au + : 1.0261 + S( 1) --> V( 1) amplitude = -0.1889 alpha + S( 2) --> S( 2) amplitude = 0.2402 alpha + S( 2) --> V( 12) amplitude = 0.8951 alpha + S( 2) --> V( 29) amplitude = 0.2173 alpha --------------------------------------------------- SETman timing summary (seconds) - CPU time 6082.05s - System time 0.00s - Wall time 6089.98s + CPU time 11576.08s + System time 0.02s + Wall time 11588.75s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries @@ -565,283 +399,281 @@ $end Alpha MOs, Unrestricted -- Occupied -- --11.473 -11.473 -11.473 -11.473 -0.851 -0.821 -0.793 -0.766 +-11.253 -11.253 -11.252 -11.251 -1.187 -0.948 -0.854 -0.719 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g - -0.424 -0.397 -0.391 -0.387 -0.362 -0.361 -0.260 - 3 Ag 3 B2u 4 Ag 3 B3u 3 B1g 4 B3u 1 B1u + -0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- - -0.082 -0.069 -0.051 -0.035 -0.020 -0.010 0.016 0.040 - 1 B2g 4 B2u 1 B3g 4 B1g 5 Ag 1 Au 5 B3u 5 B2u - 0.044 0.046 0.055 0.069 0.083 0.092 0.096 0.097 - 6 Ag 5 B1g 6 B3u 6 B2u 2 B1u 7 Ag 7 B3u 7 B2u - 0.097 0.101 0.101 0.108 0.119 0.133 0.147 0.152 - 6 B1g 2 B3g 2 B2g 8 Ag 2 Au 7 B1g 9 Ag 8 B3u - 0.156 0.159 0.196 0.198 0.202 0.229 0.231 0.233 - 8 B1g 8 B2u 9 B3u 3 B1u 9 B2u 3 B3g 4 B1u 3 B2g - 0.236 0.241 0.242 0.244 0.272 0.274 0.276 0.280 - 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 11 B3u 10 B1g 11 Ag - 0.282 0.294 0.294 0.296 0.298 0.299 0.307 0.309 - 3 Au 12 B2u 12 Ag 5 B1u 4 B3g 4 B2g 11 B1g 12 B3u - 0.331 0.352 0.380 0.391 0.391 0.392 0.394 0.394 - 13 Ag 4 Au 5 Au 13 B2u 12 B1g 14 Ag 5 B3g 5 B2g - 0.397 0.417 0.425 0.429 0.452 0.462 0.471 0.476 - 13 B3u 13 B1g 14 B3u 6 B1u 15 Ag 6 B2g 14 B2u 6 B3g - 0.484 0.529 0.530 0.539 0.554 0.568 0.606 0.609 - 14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B3u - 0.613 0.619 0.629 0.633 0.638 0.641 0.650 0.665 - 16 B2u 16 B1g 17 B2u 6 Au 7 B1u 17 B3u 8 B1u 18 B2u - 0.667 0.677 0.678 0.684 0.687 0.693 0.693 0.705 - 19 Ag 18 B3u 19 B2u 7 B2g 7 B3g 17 B1g 9 B1u 19 B3u - 0.705 0.711 0.713 0.731 0.732 0.756 0.758 0.762 - 20 Ag 10 B1u 21 Ag 8 B3g 8 B2g 7 Au 22 Ag 9 B2g - 0.771 0.771 0.783 0.789 0.791 0.795 0.797 0.803 - 11 B1u 9 B3g 8 Au 20 B2u 23 Ag 18 B1g 20 B3u 21 B2u - 0.804 0.805 0.817 0.819 0.832 0.836 0.839 0.846 - 10 B2g 21 B3u 9 Au 10 B3g 12 B1u 24 Ag 10 Au 19 B1g - 0.850 0.872 0.875 0.876 0.883 0.886 0.893 0.902 - 22 B3u 20 B1g 21 B1g 23 B3u 22 B2u 11 B2g 25 Ag 11 B3g - 0.903 0.922 0.929 0.933 0.947 0.958 0.961 0.972 - 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g 22 B1g 13 B1u - 0.977 0.980 1.025 1.029 1.035 1.057 1.061 1.063 - 25 B3u 23 B1g 11 Au 25 B2u 27 Ag 24 B1g 26 B3u 26 B2u - 1.112 1.113 1.121 1.124 1.130 1.156 1.178 1.200 - 28 Ag 12 Au 13 B2g 14 B1u 25 B1g 27 B2u 27 B3u 13 B3g - 1.218 1.260 1.280 1.282 1.298 1.307 1.338 1.342 - 26 B1g 13 Au 14 B2g 14 B3g 28 B3u 29 Ag 28 B2u 27 B1g - 1.398 1.431 1.435 1.460 1.468 1.482 1.496 1.499 - 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u 15 B1u 30 B3u - 1.530 1.541 1.546 1.552 1.581 1.585 1.587 1.588 - 15 B2g 31 Ag 29 B1g 15 B3g 16 B1u 31 B3u 30 B1g 31 B2u - 1.595 1.601 1.623 1.645 1.651 1.667 1.672 1.676 - 16 B3g 16 B2g 15 Au 32 Ag 31 B1g 16 Au 33 Ag 32 B3u - 1.704 1.718 1.744 1.761 1.772 1.778 1.810 1.817 - 32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u 17 B2g 17 B3g - 1.839 1.842 1.869 1.897 1.905 1.948 1.950 1.967 - 34 B3u 35 Ag 33 B1g 17 Au 18 B1u 36 Ag 34 B2u 19 B1u - 1.971 1.972 1.977 1.978 1.986 1.999 2.006 2.009 - 18 B3g 35 B3u 18 B2g 34 B1g 35 B2u 36 B2u 18 Au 37 Ag - 2.022 2.026 2.032 2.040 2.043 2.051 2.055 2.068 - 36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g 19 B2g 38 B3u - 2.084 2.097 2.103 2.107 2.108 2.123 2.131 2.154 - 39 Ag 36 B1g 19 B3g 21 B1u 37 B1g 40 Ag 38 B2u 22 B1u - 2.164 2.168 2.190 2.202 2.202 2.219 2.237 2.240 - 20 B2g 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 39 B3u 21 B3g - 2.246 2.250 2.251 2.262 2.267 2.284 2.288 2.292 - 20 Au 23 B1u 40 B3u 39 B2u 43 Ag 22 B2g 38 B1g 44 Ag - 2.300 2.312 2.313 2.315 2.319 2.319 2.330 2.344 - 24 B1u 40 B2u 23 B2g 45 Ag 41 B3u 22 B3g 42 B3u 43 B3u - 2.351 2.355 2.357 2.366 2.367 2.381 2.382 2.392 - 25 B1u 23 B3g 39 B1g 41 B2u 21 Au 24 B2g 42 B2u 40 B1g - 2.406 2.412 2.414 2.425 2.437 2.438 2.443 2.461 - 43 B2u 44 B3u 46 Ag 41 B1g 24 B3g 22 Au 26 B1u 25 B2g - 2.469 2.475 2.477 2.480 2.486 2.501 2.509 2.515 - 47 Ag 27 B1u 42 B1g 44 B2u 23 Au 25 B3g 45 B3u 26 B2g - 2.524 2.528 2.535 2.540 2.543 2.572 2.583 2.585 - 43 B1g 45 B2u 24 Au 46 B3u 48 Ag 26 B3g 25 Au 47 B3u - 2.614 2.615 2.619 2.623 2.631 2.644 2.647 2.663 - 28 B1u 26 Au 27 B2g 46 B2u 44 B1g 47 B2u 27 B3g 45 B1g - 2.663 2.706 2.713 2.720 2.722 2.741 2.774 2.816 - 48 B3u 49 Ag 48 B2u 29 B1u 46 B1g 47 B1g 28 B2g 29 B2g - 2.830 2.838 2.844 2.845 2.879 2.893 2.896 2.921 - 50 Ag 49 B3u 28 B3g 27 Au 49 B2u 51 Ag 48 B1g 28 Au - 2.930 2.936 2.967 3.039 3.042 3.079 3.098 3.114 - 49 B1g 50 B2u 50 B3u 29 B3g 51 B3u 51 B2u 29 Au 52 Ag - 3.148 3.150 3.168 3.174 3.202 3.265 3.265 3.268 - 30 B1u 50 B1g 30 B2g 52 B2u 51 B1g 53 Ag 30 B3g 52 B3u - 3.277 3.297 3.307 3.335 3.357 3.406 3.522 3.526 - 52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u - 3.624 3.666 3.696 3.726 3.965 5.725 5.751 5.760 - 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g - 5.800 5.831 5.852 5.864 5.870 5.892 5.912 5.916 - 56 Ag 32 B1u 31 Au 57 Ag 56 B2u 32 B3g 33 B1u 56 B3u - 5.930 5.946 5.961 5.983 5.988 5.990 5.993 5.997 - 32 B2g 58 Ag 57 B3u 59 Ag 57 B2u 58 B3u 56 B1g 58 B2u - 6.013 6.019 6.022 6.047 6.049 6.060 6.066 6.090 - 32 Au 33 B3g 34 B1u 33 B2g 59 B3u 57 B1g 35 B1u 33 Au - 6.102 6.109 6.120 6.120 6.125 6.128 6.141 6.148 - 58 B1g 34 B3g 34 B2g 60 Ag 60 B3u 59 B2u 61 Ag 35 B2g - 6.149 6.179 6.181 6.216 6.217 6.231 6.274 6.310 - 59 B1g 35 B3g 60 B2u 62 Ag 34 Au 60 B1g 61 B2u 61 B3u - 6.312 6.330 6.361 6.377 6.384 6.389 6.403 6.408 - 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g 62 B3u 37 B1u - 6.424 6.430 6.438 6.449 6.450 6.464 6.467 6.471 - 38 B1u 61 B1g 64 Ag 37 B2g 63 B2u 37 B3g 63 B3u 36 Au - 6.478 6.480 6.494 6.498 6.498 6.523 6.526 6.528 - 38 B2g 62 B1g 39 B1u 65 Ag 64 B3u 38 B3g 39 B2g 37 Au - 6.529 6.533 6.544 6.544 6.561 6.571 6.572 6.572 - 66 Ag 38 Au 63 B1g 40 B1u 64 B2u 67 Ag 41 B1u 65 B3u - 6.574 6.574 6.577 6.578 6.587 6.589 6.594 6.595 - 65 B2u 40 B2g 39 B3g 66 B3u 40 B3g 41 B2g 64 B1g 66 B2u - 6.595 6.620 6.637 6.638 6.645 6.653 6.658 6.662 - 39 Au 65 B1g 40 Au 68 Ag 66 B1g 67 B3u 42 B1u 67 B2u - 6.681 6.682 6.693 6.693 6.697 6.705 6.713 6.732 - 68 B3u 42 B2g 41 B3g 69 Ag 69 B3u 68 B2u 42 B3g 41 Au - 6.742 6.748 6.749 6.751 6.773 6.793 6.796 6.801 - 42 Au 67 B1g 69 B2u 43 B1u 70 Ag 43 B2g 68 B1g 43 B3g - 6.803 6.850 6.851 6.887 6.888 6.918 6.956 7.001 - 70 B2u 71 Ag 70 B3u 69 B1g 43 Au 71 B3u 71 B2u 70 B1g - 7.010 7.127 7.178 7.183 7.210 7.271 7.285 7.311 - 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u 72 B1g 73 B2u - 7.466 7.699 7.745 7.746 7.780 8.078 8.137 8.147 - 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag - 8.149 8.197 8.217 8.224 8.302 8.417 8.429 8.430 - 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag - 8.430 8.441 8.448 8.455 8.498 8.549 8.592 8.600 - 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 46 B1u - 8.613 8.624 8.633 8.641 8.672 8.674 8.702 8.705 - 77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u 77 B1g 78 B2u - 8.758 9.261 9.267 9.275 9.393 21.132 21.262 21.412 - 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u - 21.527 - 80 B1g + 0.027 0.031 0.032 0.044 0.078 0.085 0.094 0.095 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g + 0.096 0.097 0.099 0.108 0.119 0.119 0.119 0.121 + 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag + 0.141 0.167 0.188 0.204 0.217 0.228 0.230 0.234 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u + 0.243 0.245 0.263 0.263 0.271 0.274 0.276 0.278 + 10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 4 B1u 9 B3u 3 B3g + 0.282 0.300 0.303 0.318 0.325 0.332 0.348 0.356 + 9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 3 Au 10 B3u 10 B2u + 0.358 0.364 0.368 0.385 0.391 0.393 0.394 0.412 + 5 B1u 11 B3u 13 Ag 14 Ag 4 Au 12 B3u 11 B2u 5 Au + 0.416 0.419 0.422 0.427 0.432 0.457 0.467 0.479 + 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 13 B2u 10 B1g 11 B1g + 0.481 0.483 0.487 0.507 0.509 0.531 0.545 0.567 + 14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u + 0.581 0.584 0.587 0.605 0.650 0.650 0.666 0.670 + 6 B2g 15 B2u 17 Ag 6 B3g 7 B1u 16 B3u 6 Au 8 B1u + 0.674 0.681 0.686 0.692 0.725 0.737 0.740 0.743 + 7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag 16 B2u 17 B3u + 0.745 0.756 0.756 0.785 0.788 0.794 0.811 0.814 + 8 B2g 17 B2u 8 B3g 16 B1g 18 B3u 20 Ag 21 Ag 18 B2u + 0.814 0.836 0.843 0.844 0.848 0.853 0.865 0.890 + 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag 17 B1g 8 Au + 0.930 0.943 0.947 0.953 0.959 0.966 0.981 0.982 + 20 B3u 9 B3g 20 B2u 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g + 0.996 1.012 1.025 1.035 1.062 1.077 1.097 1.102 + 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u 20 B1g 9 Au + 1.114 1.137 1.146 1.166 1.168 1.170 1.183 1.185 + 24 Ag 25 Ag 23 B2u 10 Au 21 B1g 23 B3u 11 B2g 24 B3u + 1.193 1.220 1.244 1.260 1.260 1.263 1.264 1.286 + 11 B3g 12 B1u 24 B2u 22 B1g 11 Au 26 Ag 13 B1u 12 B2g + 1.287 1.310 1.334 1.346 1.348 1.349 1.378 1.394 + 25 B3u 25 B2u 14 B1u 12 B3g 23 B1g 27 Ag 28 Ag 13 B3g + 1.412 1.417 1.434 1.474 1.509 1.514 1.531 1.533 + 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g + 1.534 1.605 1.613 1.627 1.627 1.638 1.654 1.655 + 14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u 30 Ag 15 B1u + 1.692 1.693 1.750 1.754 1.783 1.791 1.801 1.813 + 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u + 1.820 1.822 1.863 1.874 1.877 1.883 1.887 1.896 + 28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g 31 B2u 32 Ag + 1.926 1.995 1.996 2.002 2.022 2.034 2.040 2.053 + 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u 34 Ag 17 B2g + 2.070 2.077 2.086 2.093 2.096 2.114 2.115 2.128 + 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 33 B3u 31 B1g 16 Au + 2.131 2.137 2.160 2.167 2.172 2.197 2.227 2.236 + 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g 17 Au 20 B1u + 2.245 2.251 2.282 2.294 2.308 2.313 2.318 2.334 + 18 B2g 38 Ag 19 B3g 34 B3u 39 Ag 34 B2u 35 B3u 35 B2u + 2.363 2.363 2.363 2.389 2.419 2.427 2.427 2.440 + 21 B1u 36 B3u 19 B2g 36 B2u 33 B1g 20 B2g 22 B1u 37 B2u + 2.442 2.450 2.458 2.462 2.467 2.493 2.504 2.526 + 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g 18 Au 38 B3u + 2.533 2.540 2.581 2.595 2.607 2.615 2.615 2.665 + 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g 41 Ag 35 B1g + 2.679 2.698 2.701 2.730 2.741 2.746 2.762 2.806 + 39 B3u 40 B2u 24 B1u 20 Au 36 B1g 40 B3u 23 B2g 21 Au + 2.817 2.827 2.846 2.861 2.863 2.883 2.899 2.901 + 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au 41 B2u 25 B1u + 2.951 2.957 3.014 3.066 3.096 3.098 3.120 3.126 + 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag 46 Ag 23 Au + 3.127 3.161 3.169 3.202 3.216 3.227 3.248 3.275 + 43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 41 B1g + 3.283 3.314 3.415 3.421 3.501 3.526 3.541 3.548 + 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag 25 B3g 42 B1g + 3.575 3.625 3.636 3.644 3.659 3.663 3.675 3.698 + 45 B2u 24 Au 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 47 B3u + 3.720 3.811 3.811 3.826 3.843 3.878 3.909 3.920 + 43 B1g 27 B2g 25 Au 47 B2u 27 B3g 44 B1g 28 B1u 48 B2u + 3.922 3.986 3.999 4.021 4.032 4.049 4.063 4.069 + 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag 45 B1g 50 B2u + 4.136 4.166 4.179 4.227 4.248 4.258 4.279 4.343 + 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g 29 B2g 29 B3g + 4.348 4.386 4.398 4.425 4.448 4.497 4.502 4.537 + 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag + 4.592 4.650 4.660 4.674 4.702 4.707 4.713 4.865 + 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g 52 B3u 53 B2u + 4.920 4.944 5.001 5.071 5.073 5.085 5.201 5.280 + 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 55 B3u + 5.293 5.384 5.418 5.584 5.692 5.698 5.785 5.815 + 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u + 5.867 5.897 5.967 6.007 6.029 6.045 6.160 6.168 + 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 32 B3g 59 Ag + 6.183 6.188 6.208 6.245 6.282 6.327 6.360 6.365 + 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g + 6.419 6.427 6.467 6.491 6.492 6.507 6.512 6.558 + 36 B1u 33 B3g 34 B2g 32 Au 57 B2u 58 B2u 61 Ag 55 B1g + 6.576 6.607 6.613 6.625 6.646 6.669 6.701 6.705 + 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g 33 Au 59 B2u + 6.711 6.745 6.764 6.772 6.776 6.820 6.825 6.833 + 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 34 Au + 6.859 6.886 6.908 6.917 6.975 6.986 6.996 7.042 + 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag 61 B2u 62 B3u + 7.051 7.053 7.085 7.121 7.128 7.179 7.181 7.225 + 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u + 7.243 7.281 7.297 7.334 7.382 7.445 7.483 7.496 + 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g 61 B1g 36 Au + 7.542 7.583 7.587 7.621 7.648 7.683 7.701 7.782 + 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g + 7.827 7.836 7.897 7.899 7.916 7.968 7.984 8.035 + 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g 66 B2u 67 B2u + 8.080 8.120 8.150 8.155 8.251 8.260 8.294 8.345 + 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 64 B1g 68 B3u + 8.353 8.449 8.493 8.503 8.551 8.594 8.602 8.649 + 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag 69 B3u 42 B3g + 8.669 8.750 8.775 8.776 8.815 8.891 8.941 9.032 + 42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag + 9.039 9.042 9.118 9.154 9.157 9.250 9.250 9.284 + 70 B3u 70 B2u 68 B1g 43 B3g 71 B3u 71 B2u 44 B1u 69 B1g + 9.329 9.458 9.514 9.535 9.539 9.542 9.562 9.595 + 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u 70 B1g 44 B3g + 9.663 9.694 9.703 9.767 9.800 9.841 9.944 9.956 + 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g + 9.999 10.112 10.131 10.183 10.203 10.277 10.282 10.386 + 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u + 10.586 10.656 10.674 10.761 10.771 10.818 10.829 11.007 + 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag + 11.189 11.314 11.411 11.505 11.712 11.713 11.779 12.623 + 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g + 12.857 13.361 13.492 14.238 26.155 26.319 26.424 26.649 + 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u Beta MOs, Unrestricted -- Occupied -- --11.467 -11.467 -11.467 -11.467 -0.808 -0.783 -0.740 -0.713 - 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g - -0.428 -0.407 -0.371 -0.344 -0.252 - 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag +-11.243 -11.242 -11.241 -11.241 -1.140 -0.891 -0.805 -0.695 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.692 -0.556 -0.535 -0.452 -0.382 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- - -0.030 -0.028 -0.026 -0.012 0.006 0.022 0.023 0.035 - 4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 5 B3u 1 B3g 5 B2u - 0.037 0.047 0.051 0.056 0.064 0.079 0.083 0.095 - 4 B1g 6 Ag 1 Au 6 B3u 6 B2u 5 B1g 6 B1g 7 Ag - 0.097 0.098 0.102 0.111 0.111 0.121 0.126 0.138 - 2 B1u 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g - 0.150 0.156 0.156 0.164 0.199 0.204 0.208 0.232 - 9 Ag 8 B1g 8 B3u 8 B2u 9 B3u 3 B1u 9 B2u 3 B3g - 0.235 0.238 0.239 0.243 0.246 0.247 0.276 0.278 - 3 B2g 4 B1u 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 10 B1g - 0.282 0.285 0.285 0.295 0.297 0.302 0.306 0.309 - 11 Ag 3 Au 11 B3u 12 B2u 12 Ag 4 B3g 5 B1u 4 B2g - 0.313 0.314 0.338 0.356 0.385 0.393 0.397 0.399 - 11 B1g 12 B3u 13 Ag 4 Au 5 Au 12 B1g 14 Ag 5 B3g - 0.399 0.401 0.402 0.422 0.429 0.447 0.473 0.478 - 5 B2g 13 B2u 13 B3u 13 B1g 14 B3u 6 B1u 15 Ag 14 B2u - 0.480 0.489 0.490 0.533 0.540 0.551 0.557 0.571 - 6 B2g 6 B3g 14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g - 0.610 0.613 0.613 0.622 0.637 0.642 0.646 0.661 - 18 Ag 16 B3u 16 B2u 16 B1g 17 B2u 6 Au 7 B1u 8 B1u - 0.666 0.670 0.673 0.683 0.684 0.689 0.691 0.699 - 17 B3u 19 Ag 18 B2u 19 B2u 18 B3u 7 B3g 7 B2g 17 B1g - 0.700 0.710 0.712 0.721 0.725 0.736 0.737 0.759 - 9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B2g 8 B3g 7 Au - 0.773 0.775 0.781 0.782 0.788 0.792 0.799 0.802 - 22 Ag 11 B1u 9 B3g 9 B2g 8 Au 20 B2u 23 Ag 18 B1g - 0.804 0.809 0.810 0.810 0.820 0.823 0.837 0.839 - 20 B3u 21 B2u 21 B3u 10 B2g 9 Au 10 B3g 12 B1u 24 Ag - 0.853 0.854 0.861 0.878 0.881 0.882 0.890 0.892 - 19 B1g 10 Au 22 B3u 20 B1g 23 B3u 21 B1g 11 B2g 22 B2u - 0.900 0.906 0.907 0.923 0.932 0.944 0.954 0.965 - 25 Ag 23 B2u 11 B3g 24 B3u 24 B2u 26 Ag 12 B2g 22 B1g - 0.966 0.978 0.983 0.983 1.030 1.038 1.041 1.062 - 12 B3g 13 B1u 25 B3u 23 B1g 11 Au 27 Ag 25 B2u 24 B1g - 1.067 1.068 1.115 1.120 1.129 1.129 1.134 1.154 - 26 B3u 26 B2u 28 Ag 12 Au 13 B2g 14 B1u 25 B1g 27 B2u - 1.179 1.205 1.228 1.269 1.285 1.285 1.308 1.310 - 27 B3u 13 B3g 26 B1g 13 Au 14 B2g 14 B3g 28 B3u 29 Ag - 1.351 1.351 1.402 1.433 1.442 1.464 1.480 1.485 - 28 B2u 27 B1g 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u - 1.508 1.510 1.544 1.549 1.549 1.568 1.583 1.588 - 30 B3u 15 B1u 15 B2g 31 Ag 29 B1g 15 B3g 16 B1u 31 B3u - 1.590 1.595 1.597 1.605 1.627 1.655 1.656 1.677 - 31 B2u 30 B1g 16 B3g 16 B2g 15 Au 31 B1g 32 Ag 33 Ag - 1.678 1.686 1.715 1.721 1.747 1.764 1.776 1.783 - 16 Au 32 B3u 32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u - 1.813 1.819 1.845 1.851 1.877 1.901 1.910 1.950 - 17 B2g 17 B3g 35 Ag 34 B3u 33 B1g 17 Au 18 B1u 34 B2u - 1.956 1.974 1.975 1.976 1.980 1.988 1.991 2.006 - 36 Ag 19 B1u 18 B3g 35 B3u 18 B2g 34 B1g 35 B2u 36 B2u - 2.009 2.014 2.027 2.034 2.040 2.048 2.051 2.053 - 18 Au 37 Ag 36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g - 2.063 2.075 2.090 2.107 2.108 2.110 2.119 2.127 - 19 B2g 38 B3u 39 Ag 36 B1g 37 B1g 19 B3g 21 B1u 40 Ag - 2.139 2.164 2.168 2.179 2.215 2.218 2.223 2.236 - 38 B2u 22 B1u 20 B2g 41 Ag 21 B2g 42 Ag 20 B3g 19 Au - 2.248 2.249 2.252 2.261 2.262 2.276 2.281 2.294 - 21 B3g 39 B3u 20 Au 40 B3u 23 B1u 43 Ag 39 B2u 22 B2g - 2.296 2.297 2.309 2.319 2.323 2.324 2.325 2.327 - 44 Ag 38 B1g 24 B1u 40 B2u 23 B2g 45 Ag 22 B3g 41 B3u - 2.337 2.357 2.364 2.367 2.370 2.377 2.380 2.386 - 42 B3u 43 B3u 25 B1u 23 B3g 39 B1g 41 B2u 21 Au 42 B2u - 2.388 2.398 2.409 2.417 2.421 2.433 2.439 2.444 - 24 B2g 40 B1g 43 B2u 44 B3u 46 Ag 41 B1g 24 B3g 22 Au - 2.446 2.465 2.476 2.479 2.481 2.485 2.488 2.506 - 26 B1u 25 B2g 47 Ag 27 B1u 42 B1g 44 B2u 23 Au 25 B3g - 2.513 2.517 2.528 2.530 2.538 2.546 2.546 2.576 - 45 B3u 26 B2g 43 B1g 45 B2u 24 Au 48 Ag 46 B3u 26 B3g - 2.586 2.588 2.620 2.623 2.627 2.631 2.633 2.651 - 25 Au 47 B3u 28 B1u 27 B2g 26 Au 46 B2u 44 B1g 47 B2u - 2.651 2.668 2.669 2.716 2.723 2.724 2.725 2.743 - 27 B3g 48 B3u 45 B1g 49 Ag 48 B2u 29 B1u 46 B1g 47 B1g - 2.783 2.819 2.833 2.842 2.848 2.850 2.885 2.899 - 28 B2g 29 B2g 50 Ag 49 B3u 28 B3g 27 Au 49 B2u 51 Ag - 2.903 2.924 2.938 2.943 2.972 3.045 3.048 3.086 - 48 B1g 28 Au 50 B2u 49 B1g 50 B3u 29 B3g 51 B3u 51 B2u - 3.104 3.120 3.151 3.154 3.171 3.177 3.207 3.268 - 29 Au 52 Ag 30 B1u 50 B1g 30 B2g 52 B2u 51 B1g 53 Ag - 3.268 3.272 3.285 3.301 3.308 3.338 3.361 3.412 - 30 B3g 52 B3u 52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u - 3.526 3.528 3.626 3.668 3.699 3.730 3.967 5.737 - 53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u - 5.763 5.771 5.818 5.845 5.863 5.878 5.882 5.905 - 31 B2g 31 B3g 56 Ag 32 B1u 31 Au 57 Ag 56 B2u 32 B3g - 5.920 5.931 5.942 5.954 5.972 5.985 5.994 5.999 - 33 B1u 56 B3u 32 B2g 58 Ag 57 B3u 59 Ag 57 B2u 58 B3u - 6.005 6.007 6.022 6.027 6.027 6.048 6.055 6.068 - 56 B1g 58 B2u 34 B1u 33 B3g 32 Au 33 B2g 59 B3u 35 B1u - 6.069 6.097 6.112 6.118 6.124 6.130 6.131 6.138 - 57 B1g 33 Au 58 B1g 34 B3g 60 Ag 60 B3u 34 B2g 59 B2u - 6.143 6.152 6.153 6.182 6.191 6.224 6.226 6.242 - 61 Ag 35 B2g 59 B1g 35 B3g 60 B2u 62 Ag 34 Au 60 B1g - 6.284 6.318 6.333 6.335 6.378 6.382 6.398 6.403 - 61 B2u 61 B3u 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g - 6.413 6.416 6.435 6.441 6.449 6.461 6.465 6.475 - 62 B3u 37 B1u 61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 63 B3u - 6.481 6.484 6.485 6.490 6.503 6.504 6.513 6.528 - 37 B3g 36 Au 38 B2g 62 B1g 39 B1u 65 Ag 64 B3u 38 B3g - 6.530 6.539 6.541 6.547 6.551 6.552 6.563 6.573 - 37 Au 66 Ag 39 B2g 40 B1u 38 Au 63 B1g 64 B2u 67 Ag - 6.574 6.575 6.577 6.579 6.582 6.590 6.591 6.591 - 41 B1u 65 B3u 40 B2g 39 B3g 66 B3u 40 B3g 41 B2g 65 B2u - 6.598 6.598 6.602 6.627 6.637 6.641 6.647 6.655 - 39 Au 66 B2u 64 B1g 65 B1g 40 Au 68 Ag 66 B1g 67 B3u - 6.660 6.665 6.685 6.689 6.696 6.699 6.702 6.710 - 42 B1u 67 B2u 42 B2g 68 B3u 41 B3g 69 Ag 69 B3u 68 B2u - 6.721 6.736 6.748 6.751 6.752 6.754 6.777 6.795 - 42 B3g 41 Au 69 B2u 42 Au 43 B1u 67 B1g 70 Ag 43 B2g - 6.802 6.803 6.814 6.854 6.854 6.890 6.894 6.928 - 43 B3g 68 B1g 70 B2u 71 Ag 70 B3u 43 Au 69 B1g 71 B3u - 6.962 7.006 7.017 7.132 7.178 7.186 7.216 7.273 - 71 B2u 70 B1g 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u - 7.296 7.310 7.464 7.703 7.749 7.750 7.785 8.082 - 72 B1g 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u - 8.140 8.150 8.152 8.200 8.221 8.227 8.305 8.419 - 44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u - 8.432 8.433 8.433 8.443 8.450 8.458 8.501 8.552 - 45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag - 8.595 8.602 8.615 8.626 8.636 8.644 8.674 8.677 - 77 B3u 46 B1u 77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u - 8.704 8.708 8.760 9.263 9.269 9.277 9.394 21.136 - 77 B1g 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag - 21.267 21.416 21.531 - 80 B2u 80 B3u 80 B1g + 0.028 0.032 0.032 0.044 0.046 0.077 0.082 0.085 + 5 Ag 4 B3u 4 B2u 3 B1g 1 B2g 1 B3g 2 B1u 6 Ag + 0.097 0.098 0.100 0.108 0.114 0.119 0.120 0.120 + 5 B3u 5 B2u 7 Ag 2 B2g 1 Au 6 B3u 6 B2u 4 B1g + 0.123 0.140 0.141 0.190 0.208 0.224 0.233 0.235 + 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u + 0.237 0.244 0.249 0.256 0.264 0.265 0.278 0.283 + 8 B2u 10 Ag 6 B1g 2 Au 7 B1g 11 Ag 9 B3u 9 B2u + 0.284 0.286 0.295 0.308 0.314 0.319 0.328 0.355 + 4 B1u 3 B2g 3 B3g 4 B2g 4 B3g 8 B1g 12 Ag 10 B3u + 0.357 0.368 0.369 0.375 0.383 0.387 0.395 0.397 + 10 B2u 5 B1u 13 Ag 11 B3u 3 Au 14 Ag 11 B2u 12 B3u + 0.409 0.414 0.421 0.424 0.428 0.434 0.446 0.470 + 4 Au 5 Au 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 10 B1g + 0.472 0.479 0.482 0.487 0.503 0.510 0.513 0.534 + 13 B2u 11 B1g 14 B3u 12 B1g 6 B1u 14 B2u 13 B1g 15 Ag + 0.547 0.575 0.592 0.592 0.603 0.634 0.656 0.663 + 16 Ag 15 B3u 17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u + 0.684 0.688 0.697 0.699 0.702 0.703 0.731 0.741 + 7 B3g 7 B2g 18 Ag 14 B1g 6 Au 8 B1u 15 B1g 19 Ag + 0.743 0.746 0.753 0.762 0.768 0.796 0.799 0.799 + 16 B2u 17 B3u 8 B2g 8 B3g 17 B2u 16 B1g 18 B3u 20 Ag + 0.815 0.822 0.830 0.844 0.846 0.849 0.854 0.855 + 21 Ag 18 B2u 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag + 0.875 0.894 0.932 0.950 0.958 0.961 0.968 0.970 + 17 B1g 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 21 B2u 9 B2g + 0.988 0.989 1.011 1.014 1.030 1.036 1.066 1.080 + 10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u + 1.107 1.108 1.121 1.141 1.151 1.174 1.176 1.176 + 9 Au 20 B1g 24 Ag 25 Ag 23 B2u 23 B3u 21 B1g 10 Au + 1.191 1.210 1.226 1.242 1.250 1.263 1.266 1.271 + 24 B3u 11 B2g 11 B3g 12 B1u 24 B2u 22 B1g 26 Ag 13 B1u + 1.276 1.295 1.299 1.321 1.351 1.352 1.355 1.355 + 11 Au 12 B2g 25 B3u 25 B2u 14 B1u 23 B1g 12 B3g 27 Ag + 1.389 1.411 1.423 1.431 1.444 1.481 1.518 1.519 + 28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u + 1.533 1.541 1.545 1.615 1.618 1.631 1.638 1.640 + 27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 28 B3u 13 Au 28 B2u + 1.658 1.679 1.695 1.702 1.750 1.757 1.784 1.795 + 30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag + 1.803 1.823 1.824 1.833 1.873 1.877 1.883 1.885 + 30 B3u 28 B1g 30 B2u 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g + 1.890 1.905 1.933 1.995 1.998 2.016 2.027 2.037 + 31 B2u 32 Ag 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u + 2.052 2.057 2.076 2.084 2.088 2.096 2.102 2.117 + 34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 31 B1g + 2.117 2.139 2.143 2.147 2.164 2.172 2.177 2.213 + 33 B3u 16 Au 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g + 2.231 2.252 2.253 2.259 2.304 2.306 2.315 2.319 + 17 Au 20 B1u 38 Ag 18 B2g 34 B3u 19 B3g 39 Ag 34 B2u + 2.324 2.340 2.367 2.380 2.390 2.394 2.425 2.442 + 35 B3u 35 B2u 36 B3u 21 B1u 19 B2g 36 B2u 33 B1g 22 B1u + 2.447 2.450 2.451 2.458 2.470 2.475 2.485 2.509 + 20 B2g 37 B2u 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g + 2.528 2.535 2.541 2.545 2.587 2.609 2.614 2.626 + 18 Au 38 B3u 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g + 2.631 2.679 2.686 2.709 2.713 2.739 2.748 2.754 + 41 Ag 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u + 2.773 2.823 2.826 2.832 2.851 2.870 2.877 2.895 + 23 B2g 21 Au 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au + 2.905 2.912 2.957 2.967 3.017 3.074 3.102 3.102 + 41 B2u 25 B1u 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag + 3.124 3.131 3.134 3.165 3.175 3.215 3.220 3.233 + 46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g + 3.254 3.280 3.291 3.322 3.419 3.431 3.516 3.531 + 24 B3g 41 B1g 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag + 3.552 3.560 3.581 3.631 3.640 3.648 3.675 3.677 + 25 B3g 42 B1g 45 B2u 24 Au 46 B3u 49 Ag 26 B3g 26 B2g + 3.680 3.704 3.725 3.818 3.826 3.837 3.857 3.884 + 46 B2u 47 B3u 43 B1g 25 Au 27 B2g 47 B2u 27 B3g 44 B1g + 3.916 3.924 3.929 3.989 4.005 4.024 4.035 4.052 + 28 B1u 48 B2u 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag + 4.071 4.075 4.157 4.171 4.184 4.233 4.256 4.272 + 45 B1g 50 B2u 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g + 4.289 4.350 4.359 4.394 4.402 4.429 4.452 4.508 + 29 B2g 29 B3g 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au + 4.511 4.542 4.601 4.661 4.668 4.682 4.704 4.712 + 30 B1u 53 Ag 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g + 4.715 4.868 4.922 4.947 5.007 5.078 5.086 5.097 + 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u + 5.203 5.285 5.298 5.388 5.421 5.588 5.705 5.707 + 51 B1g 55 B3u 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag + 5.798 5.824 5.876 5.906 5.983 6.018 6.043 6.061 + 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g + 6.172 6.176 6.194 6.199 6.220 6.261 6.289 6.337 + 32 B3g 59 Ag 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u + 6.366 6.375 6.439 6.446 6.492 6.500 6.508 6.517 + 60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 58 B2u + 6.524 6.567 6.593 6.620 6.627 6.635 6.655 6.678 + 61 Ag 55 B1g 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g + 6.713 6.718 6.724 6.756 6.772 6.783 6.786 6.828 + 59 B2u 38 B1u 33 Au 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag + 6.833 6.836 6.869 6.903 6.917 6.923 6.981 6.995 + 36 B3g 34 Au 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag + 7.005 7.051 7.056 7.059 7.093 7.130 7.132 7.186 + 61 B2u 62 B3u 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u + 7.189 7.236 7.253 7.291 7.309 7.348 7.390 7.458 + 63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g + 7.495 7.509 7.546 7.597 7.599 7.635 7.663 7.687 + 61 B1g 36 Au 67 Ag 64 B2u 41 B1u 40 B2g 39 B3g 65 B3u + 7.710 7.797 7.830 7.841 7.900 7.911 7.921 7.977 + 37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g + 7.989 8.037 8.093 8.133 8.153 8.158 8.253 8.268 + 66 B2u 67 B2u 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u + 8.297 8.346 8.363 8.456 8.497 8.504 8.552 8.594 + 64 B1g 68 B3u 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag + 8.605 8.651 8.670 8.753 8.778 8.783 8.818 8.902 + 69 B3u 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au + 8.943 9.035 9.040 9.044 9.122 9.158 9.163 9.250 + 67 B1g 72 Ag 70 B3u 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u + 9.250 9.285 9.330 9.458 9.515 9.538 9.541 9.542 + 71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u + 9.563 9.598 9.664 9.696 9.705 9.773 9.801 9.842 + 70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g + 9.948 9.958 10.000 10.115 10.132 10.188 10.203 10.279 + 74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u + 10.284 10.385 10.591 10.661 10.675 10.761 10.771 10.820 + 73 B1g 75 B3u 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag + 10.828 11.008 11.191 11.314 11.412 11.510 11.714 11.714 + 74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u + 11.780 12.624 12.857 13.361 13.493 14.239 26.162 26.325 + 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u + 26.430 26.656 + 79 B1g 80 B3u -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- - 1 C -0.047987 0.432519 - 2 C -0.047987 0.432519 - 3 C -0.047987 0.432519 - 4 C -0.047987 0.432519 - 5 H 0.047987 0.067481 - 6 H 0.047987 0.067481 - 7 H 0.047987 0.067481 - 8 H 0.047987 0.067481 + 1 C -0.628544 0.538170 + 2 C -0.628544 0.538170 + 3 C -0.628544 0.538170 + 4 C -0.628544 0.538170 + 5 H 0.628544 -0.038170 + 6 H 0.628544 -0.038170 + 7 H 0.628544 -0.038170 + 8 H 0.628544 -0.038170 -------------------------------------------------------- - Sum of atomic charges = -0.000000 + Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- @@ -850,28 +682,28 @@ $end Charge (ESU x 10^10) -0.0000 Dipole Moment (Debye) - X -0.0000 Y 0.0000 Z 0.0000 + X 0.0000 Y -0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) - XX -35.9275 XY 0.0000 YY -32.7313 - XZ -0.0000 YZ -0.0000 ZZ -31.6187 + XX -20.6967 XY 0.0000 YY -22.7377 + XZ -0.0000 YZ -0.0000 ZZ -27.9066 Octopole Moments (Debye-Ang^2) - XXX 0.0000 XXY -0.0000 XYY 0.0000 - YYY 0.0000 XXZ 0.0000 XYZ 0.0000 + 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 -744.5625 XXXY 0.0000 XXYY -174.0012 - XYYY 0.0000 YYYY -552.3197 XXXZ 0.0000 - XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 - XXZZ -127.8461 XYZZ 0.0000 YYZZ -103.8342 - XZZZ 0.0000 YZZZ -0.0000 ZZZZ -51.3080 + XXXX -133.4632 XXXY 0.0000 XXYY -32.1813 + XYYY 0.0000 YYYY -116.3453 XXXZ -0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -32.9789 XYZZ 0.0000 YYZZ -30.4983 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -36.8771 ----------------------------------------------------------------- Archival summary: -1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueFeb216:43:332021TueFeb216:43:332021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.362464\\@ +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\MonFeb815:06:232021MonFeb815:06:232021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.67786\\@ - Total job time: 7425.56s(wall), 7416.47s(cpu) - Tue Feb 2 16:43:33 2021 + Total job time: 13080.20s(wall), 13066.95s(cpu) + Mon Feb 8 15:06:23 2021 ************************************************************* * * diff --git a/SF-CIS/q_chem b/SF-CIS/q_chem index 15ee414..f560a96 100755 --- a/SF-CIS/q_chem +++ b/SF-CIS/q_chem @@ -1,7 +1,7 @@ #!/bin/bash #SBATCH --job-name=SF-CIS #SBATCH --nodes=1 -#SBATCH -n 8 +#SBATCH -n 4 #SBATCH -p q-chem #g09 cbutadiene_opt.com