From 3df217e905ecb7d7c48a4fd78b7c101b64c9a7c9 Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Thu, 7 Jan 2021 14:30:25 +0100 Subject: [PATCH] output cbutadiene SF-ADC --- .../cbutadiene_rect_sf_adc2_ccpvtz.log | 1234 +++++++++++++++ .../cbutadiene/cbutadiene_rect_sf_adc2_x.log | 1324 ++++++++++++++++ output/cbutadiene/cbutadiene_rect_sf_adc3.log | 1357 +++++++++++++++++ .../cbutadiene/cbutadiene_square_sf_adc2.log | 1318 ++++++++++++++++ .../cbutadiene_square_sf_adc2_nopurecart.log | 1252 +++++++++++++++ 5 files changed, 6485 insertions(+) create mode 100644 output/cbutadiene/cbutadiene_rect_sf_adc2_ccpvtz.log create mode 100644 output/cbutadiene/cbutadiene_rect_sf_adc2_x.log create mode 100644 output/cbutadiene/cbutadiene_rect_sf_adc3.log create mode 100644 output/cbutadiene/cbutadiene_square_sf_adc2.log create mode 100644 output/cbutadiene/cbutadiene_square_sf_adc2_nopurecart.log diff --git a/output/cbutadiene/cbutadiene_rect_sf_adc2_ccpvtz.log b/output/cbutadiene/cbutadiene_rect_sf_adc2_ccpvtz.log new file mode 100644 index 0000000..67f5be7 --- /dev/null +++ b/output/cbutadiene/cbutadiene_rect_sf_adc2_ccpvtz.log @@ -0,0 +1,1234 @@ + +Running Job 1 of 1 cbutadiene_rect_sf_adc2.inp +qchem cbutadiene_rect_sf_adc2.inp_39052.0 /mnt/beegfs/tmpdir/qchem39052/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_adc2.inp_39052.0 /mnt/beegfs/tmpdir/qchem39052/ + 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 Dec 21 09:25:34 2020 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem39052// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-ADC2 +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2) +BASIS = CC-PVTZ +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 3 +EE_SINGLETS = 3 +N_FROZEN_CORE = 0 +SF_STATES = 2 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7830000000 0.6715000000 -0.0000000000 + 2 C -0.7830000000 0.6715000000 0.0000000000 + 3 C -0.7830000000 -0.6715000000 0.0000000000 + 4 C 0.7830000000 -0.6715000000 -0.0000000000 + 5 H 1.5412388325 1.4321246597 -0.0000000000 + 6 H -1.5412388325 1.4321246597 0.0000000000 + 7 H -1.5412388325 -1.4321246597 0.0000000000 + 8 H 1.5412388325 -1.4321246597 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.88215601 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is cc-pVTZ + There are 64 shells and 200 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.566000 + C ( 3) 2.063009 1.343000 + C ( 4) 1.343000 2.063009 1.566000 + H ( 5) 1.074000 2.445534 3.134856 2.236104 + H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478 + H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249 + H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801 + H ( 7) + H ( 8) 3.082478 + + A cutoff of 1.0D-11 yielded 2048 shell pairs + There are 20278 function pairs + Smallest overlap matrix eigenvalue = 3.76E-05 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000145 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 10.376820 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -32.3473765355 4.70E-02 + 2 -96.5468690892 1.97E-01 + 3 -98.9259392322 1.94E-01 + 4 -98.8704852287 1.94E-01 + 5 -98.7924773034 1.94E-01 + 6 -136.8896365817 4.16E-02 + 7 -145.6617268318 3.90E-02 + 8 -153.1245853138 8.85E-03 + 9 -153.6421363421 1.73E-03 + 10 -153.6662068476 2.25E-04 + 11 -153.6668970928 7.89E-05 + 12 -153.6669864601 1.09E-05 + 13 -153.6669913963 2.32E-06 + 14 -153.6669918807 7.37E-07 + 15 -153.6669919480 2.01E-07 + 16 -153.6669919593 2.92E-08 + 17 -153.6669919610 1.33E-08 + 18 -153.6669919621 4.69E-09 Convergence criterion met + --------------------------------------- + = 2.0179 + SCF time: CPU 20.20 s wall 20.77 s + SCF energy in the final basis set = -153.66699196 + Total energy in the final basis set = -153.66699196 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.251 -11.250 -11.249 -11.249 -1.185 -0.947 -0.852 -0.718 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.705 -0.564 -0.563 -0.548 -0.461 -0.342 -0.240 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.161 0.166 0.168 0.177 0.179 0.262 0.297 0.316 + 5 Ag 1 Au 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u + 0.364 0.381 0.413 0.439 0.444 0.476 0.483 0.493 + 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u + 0.514 0.560 0.563 0.582 0.603 0.606 0.611 0.699 + 8 Ag 2 Au 7 B3u 9 Ag 6 B1g 8 B3u 7 B2u 3 B1u + 0.705 0.713 0.782 0.819 0.873 0.879 0.897 0.935 + 8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g + 1.043 1.061 1.074 1.099 1.123 1.164 1.166 1.178 + 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u + 1.200 1.219 1.256 1.303 1.308 1.347 1.382 1.405 + 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u + 1.448 1.504 1.504 1.506 1.520 1.522 1.529 1.610 + 4 Au 5 B2g 14 Ag 11 B1g 5 B3g 13 B3u 13 B2u 12 B1g + 1.651 1.746 1.817 1.819 1.851 1.851 1.945 2.034 + 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 14 B2u 6 B2g + 2.079 2.119 2.232 2.368 2.402 2.589 2.620 2.622 + 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 15 B1g 7 B1u + 2.628 2.667 2.682 2.735 2.780 2.810 2.812 2.872 + 18 Ag 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 9 B1u 17 B2u + 2.915 2.946 3.010 3.021 3.025 3.026 3.200 3.205 + 7 B2g 7 B3g 18 B2u 18 B3u 20 Ag 16 B1g 19 B2u 21 Ag + 3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357 + 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u + 3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496 + 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g + 3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791 + 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g + 3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922 + 24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au + 3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224 + 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u + 4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490 + 12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g + 4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776 + 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g + 4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194 + 14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag + 5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537 + 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g + 5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554 + 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag + 6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591 + 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u + 8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282 + 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u + 30.661 + 35 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.691 -0.554 -0.532 -0.449 -0.379 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au + 0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506 + 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g + 0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626 + 8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u + 0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907 + 2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g + 0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179 + 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au + 1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352 + 10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag + 1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536 + 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u + 1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893 + 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u + 1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601 + 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u + 2.629 2.639 2.648 2.697 2.719 2.752 2.793 2.827 + 15 B1g 18 Ag 7 B1u 8 B1u 6 Au 16 B2u 19 Ag 17 B3u + 2.835 2.878 2.944 2.969 3.027 3.030 3.031 3.039 + 9 B1u 17 B2u 7 B2g 7 B3g 18 B2u 20 Ag 18 B3u 16 B1g + 3.210 3.221 3.236 3.259 3.282 3.298 3.301 3.308 + 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u + 3.352 3.381 3.407 3.411 3.448 3.477 3.485 3.499 + 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au + 3.509 3.514 3.570 3.614 3.632 3.652 3.703 3.727 + 10 B2g 10 B3g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u + 3.782 3.799 3.811 3.818 3.860 3.881 3.896 3.917 + 9 Au 24 Ag 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g + 3.923 3.936 3.945 4.012 4.077 4.111 4.140 4.144 + 11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u + 4.180 4.228 4.241 4.282 4.290 4.298 4.298 4.332 + 14 B1u 25 B3u 12 B3g 26 Ag 11 Au 23 B1g 25 B2u 13 B3g + 4.339 4.503 4.507 4.521 4.630 4.655 4.685 4.759 + 13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag + 4.777 4.777 4.907 5.025 5.036 5.043 5.134 5.170 + 27 B3u 25 B1g 14 B3g 29 Ag 15 B1u 13 Au 27 B2u 28 B2u + 5.178 5.199 5.253 5.257 5.320 5.382 5.409 5.438 + 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au + 5.462 5.545 5.565 5.641 6.037 6.061 6.074 6.099 + 15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u + 6.426 6.558 6.677 6.688 7.150 7.343 8.009 8.071 + 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag + 8.156 8.600 8.727 8.804 8.881 9.885 10.059 11.942 + 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag + 15.262 20.287 30.665 + 35 B3u 35 B2u 35 B1g + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -153.6669919621 a.u. + Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.764576, 84.616264, 20.473372] + Total [a.u.]: 206.854213 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.6900445990 a.u. + Total energy: -154.3570365611 a.u. + Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.746554, 84.448512, 20.116544] + Total [a.u.]: 206.311610 +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.009e-01 5.920e-01 0.1302 n n Guess. + 1 4 0 6.040e-02 9.173e-02 0.0130 n n + 2 6 0 2.356e-02 3.627e-02 0.0089 n n + 3 8 0 3.652e-03 5.781e-03 0.0084 n n + 4 10 0 7.103e-04 1.160e-03 0.0084 n n + 5 4 0 2.182e-04 3.266e-04 0.0084 n n Subspace collapsed. + 6 6 0 5.813e-05 8.795e-05 0.0084 n n + 7 8 0 1.658e-05 2.539e-05 0.0084 n n + 8 10 0 5.529e-06 9.327e-06 0.0084 n n + 9 4 0 2.714e-06 5.114e-06 0.0084 n n Subspace collapsed. + 10 6 1 1.186e-06 2.275e-06 0.0084 y n + 11 8 2 3.214e-07 6.085e-07 0.0084 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0084 a.u. (converged) + State 1: excitation energy = 0.0683 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.134e-01 5.948e-01 0.0823 n n Guess. + 1 4 0 8.228e-02 1.223e-01 -0.0430 n n + 2 6 0 3.156e-02 5.129e-02 -0.0487 n n + 3 8 0 6.718e-03 1.143e-02 -0.0493 n n + 4 10 0 1.181e-03 2.016e-03 -0.0493 n n + 5 4 0 5.111e-04 8.239e-04 -0.0493 n n Subspace collapsed. + 6 6 0 2.232e-04 4.192e-04 -0.0493 n n + 7 8 0 1.481e-04 2.915e-04 -0.0493 n n + 8 10 0 4.118e-05 8.150e-05 -0.0493 n n + 9 4 0 2.423e-05 4.830e-05 -0.0493 n n Subspace collapsed. + 10 6 0 1.226e-05 2.448e-05 -0.0493 n n + 11 8 1 8.185e-06 1.637e-05 -0.0493 y n + 12 10 1 3.693e-06 7.386e-06 -0.0493 y n + 13 4 1 1.203e-06 2.405e-06 -0.0493 y n Subspace collapsed. + 14 6 1 9.627e-07 1.925e-06 -0.0493 y n + 15 8 1 6.193e-07 1.239e-06 -0.0493 y n + 16 10 2 2.335e-07 4.670e-07 -0.0493 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0493 a.u. (converged) + State 1: excitation energy = 0.1065 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.796e-01 6.314e-01 0.3401 n n Guess. + 1 4 0 9.964e-02 1.427e-01 0.2339 n n + 2 6 0 3.236e-02 4.660e-02 0.2259 n n + 3 8 0 1.730e-02 2.565e-02 0.2242 n n + 4 10 0 6.064e-03 8.765e-03 0.2239 n n + 5 4 0 4.372e-03 6.553e-03 0.2239 n n Subspace collapsed. + 6 6 0 1.952e-03 2.845e-03 0.2238 n n + 7 8 0 1.743e-03 2.648e-03 0.2238 n n + 8 10 0 8.780e-04 1.435e-03 0.2238 n n + 9 4 0 4.005e-04 6.729e-04 0.2238 n n Subspace collapsed. + 10 6 0 2.920e-04 4.941e-04 0.2238 n n + 11 8 0 1.605e-04 2.756e-04 0.2238 n n + 12 10 0 1.155e-04 2.025e-04 0.2238 n n + 13 4 0 6.133e-05 1.064e-04 0.2238 n n Subspace collapsed. + 14 6 0 5.550e-05 9.806e-05 0.2238 n n + 15 8 0 2.944e-05 5.249e-05 0.2238 n n + 16 10 0 2.314e-05 4.164e-05 0.2238 n n + 17 4 0 1.162e-05 2.098e-05 0.2238 n n Subspace collapsed. + 18 6 0 8.703e-06 1.578e-05 0.2238 n n + 19 8 0 4.453e-06 8.157e-06 0.2238 n n + 20 10 0 3.894e-06 7.170e-06 0.2238 n n + 21 4 0 1.983e-06 3.659e-06 0.2238 n n Subspace collapsed. + 22 6 0 1.748e-06 3.240e-06 0.2238 n n + 23 8 1 8.845e-07 1.652e-06 0.2238 y n + 24 10 1 7.327e-07 1.374e-06 0.2238 y n + 25 4 2 3.757e-07 7.061e-07 0.2238 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2238 a.u. (converged) + State 1: excitation energy = 0.2295 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.126e-01 4.511e-01 0.3084 n n Guess. + 1 4 0 6.387e-02 9.142e-02 0.2058 n n + 2 6 0 1.974e-02 3.094e-02 0.2020 n n + 3 8 0 1.205e-02 2.124e-02 0.2011 n n + 4 10 0 7.909e-03 1.542e-02 0.2011 n n + 5 4 0 6.568e-03 1.293e-02 0.2010 n n Subspace collapsed. + 6 6 0 6.255e-03 1.246e-02 0.2010 n n + 7 8 0 7.495e-03 1.497e-02 0.2010 n n + 8 10 0 5.739e-03 1.148e-02 0.2010 n n + 9 4 0 3.278e-03 6.556e-03 0.2010 n n Subspace collapsed. + 10 6 0 2.382e-03 4.763e-03 0.2010 n n + 11 8 0 1.771e-03 3.542e-03 0.2010 n n + 12 10 0 1.152e-03 2.305e-03 0.2010 n n + 13 4 0 1.004e-03 2.009e-03 0.2010 n n Subspace collapsed. + 14 6 0 1.164e-03 2.327e-03 0.2010 n n + 15 8 0 1.018e-03 2.036e-03 0.2010 n n + 16 10 1 9.567e-04 1.913e-03 0.2010 y n + 17 4 1 6.074e-04 1.215e-03 0.2010 y n Subspace collapsed. + 18 6 1 4.633e-04 9.265e-04 0.2010 y n + 19 8 1 2.698e-04 5.397e-04 0.2010 y n + 20 10 1 2.466e-04 4.931e-04 0.2010 y n + 21 4 1 1.896e-04 3.792e-04 0.2010 y n Subspace collapsed. + 22 6 1 2.584e-04 5.168e-04 0.2010 y n + 23 8 1 2.061e-04 4.122e-04 0.2010 y n + 24 10 1 1.890e-04 3.780e-04 0.2010 y n + 25 4 1 1.238e-04 2.475e-04 0.2010 y n Subspace collapsed. + 26 6 1 1.135e-04 2.269e-04 0.2010 y n + 27 8 1 5.502e-05 1.100e-04 0.2010 y n + 28 10 1 5.725e-05 1.145e-04 0.2010 y n + 29 4 1 3.941e-05 7.881e-05 0.2010 y n Subspace collapsed. + 30 6 1 6.343e-05 1.269e-04 0.2010 y n + 31 8 1 4.902e-05 9.805e-05 0.2010 y n + 32 10 1 4.281e-05 8.562e-05 0.2010 y n + 33 4 1 2.838e-05 5.676e-05 0.2010 y n Subspace collapsed. + 34 6 1 2.764e-05 5.528e-05 0.2010 y n + 35 8 1 1.230e-05 2.459e-05 0.2010 y n + 36 10 1 1.360e-05 2.720e-05 0.2010 y n + 37 3 1 9.340e-06 1.868e-05 0.2010 y n Subspace collapsed. + 38 4 1 1.522e-05 3.044e-05 0.2010 y n + 39 5 1 1.143e-05 2.286e-05 0.2010 y n + 40 6 1 1.011e-05 2.022e-05 0.2010 y n + 41 7 1 5.846e-06 1.169e-05 0.2010 y n + 42 8 1 2.508e-06 5.017e-06 0.2010 y n + 43 9 1 1.727e-06 3.453e-06 0.2010 y n + 44 10 1 1.255e-06 2.509e-06 0.2010 y n + 45 3 1 1.164e-06 2.328e-06 0.2010 y n Subspace collapsed. + 46 4 1 1.141e-06 2.281e-06 0.2010 y n + 47 5 1 1.114e-06 2.229e-06 0.2010 y n + 48 6 1 5.344e-07 1.069e-06 0.2010 y n + 49 7 2 2.685e-07 5.370e-07 0.2010 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2010 a.u. (converged) + State 1: excitation energy = 0.2827 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep Au ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.840e-01 6.169e-01 0.3165 n n Guess. + 1 4 0 1.375e-01 2.294e-01 0.1712 n n + 2 6 0 3.914e-02 6.294e-02 0.1618 n n + 3 8 0 3.046e-02 5.621e-02 0.1602 n n + 4 10 0 1.355e-02 2.622e-02 0.1599 n n + 5 4 0 7.803e-03 1.532e-02 0.1599 n n Subspace collapsed. + 6 6 0 3.468e-03 6.842e-03 0.1599 n n + 7 8 0 2.658e-03 5.262e-03 0.1599 n n + 8 10 0 1.403e-03 2.785e-03 0.1599 n n + 9 4 0 4.271e-04 8.460e-04 0.1599 n n Subspace collapsed. + 10 6 0 2.492e-04 4.939e-04 0.1599 n n + 11 8 0 1.360e-04 2.702e-04 0.1599 n n + 12 10 0 8.286e-05 1.651e-04 0.1599 n n + 13 4 0 4.716e-05 9.405e-05 0.1599 n n Subspace collapsed. + 14 6 0 3.042e-05 6.072e-05 0.1599 n n + 15 8 0 1.298e-05 2.592e-05 0.1599 n n + 16 10 0 1.032e-05 2.062e-05 0.1599 n n + 17 4 1 4.164e-06 8.316e-06 0.1599 y n Subspace collapsed. + 18 6 1 2.472e-06 4.937e-06 0.1599 y n + 19 8 1 1.163e-06 2.325e-06 0.1599 y n + 20 10 1 6.901e-07 1.379e-06 0.1599 y n + 21 4 1 5.437e-07 1.087e-06 0.1599 y n Subspace collapsed. + 22 6 2 3.252e-07 6.502e-07 0.1599 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1599 a.u. (converged) + State 1: excitation energy = 0.1872 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.677e-01 5.994e-01 0.3280 n n Guess. + 1 4 0 1.622e-01 3.015e-01 0.2282 n n + 2 6 0 3.925e-02 7.000e-02 0.2218 n n + 3 8 0 2.018e-02 3.516e-02 0.2204 n n + 4 10 0 8.023e-03 1.417e-02 0.2202 n n + 5 4 0 5.630e-03 1.058e-02 0.2202 n n Subspace collapsed. + 6 6 0 8.143e-03 1.614e-02 0.2201 n n + 7 8 0 4.675e-03 9.291e-03 0.2201 n n + 8 10 0 3.562e-03 7.080e-03 0.2201 n n + 9 4 0 1.525e-03 3.016e-03 0.2201 n n Subspace collapsed. + 10 6 0 2.118e-03 4.197e-03 0.2201 n n + 11 8 0 8.813e-04 1.740e-03 0.2201 n n + 12 10 0 7.768e-04 1.539e-03 0.2201 n n + 13 4 0 4.300e-04 8.536e-04 0.2201 n n Subspace collapsed. + 14 6 0 7.387e-04 1.471e-03 0.2201 n n + 15 8 0 3.326e-04 6.629e-04 0.2201 n n + 16 10 0 4.179e-04 8.331e-04 0.2201 n n + 17 4 0 1.506e-04 3.000e-04 0.2201 n n Subspace collapsed. + 18 6 0 2.238e-04 4.458e-04 0.2201 n n + 19 8 0 8.936e-05 1.781e-04 0.2201 n n + 20 10 0 1.030e-04 2.053e-04 0.2201 n n + 21 4 0 5.550e-05 1.107e-04 0.2201 n n Subspace collapsed. + 22 6 0 8.641e-05 1.724e-04 0.2201 n n + 23 8 0 4.616e-05 9.214e-05 0.2201 n n + 24 10 0 5.763e-05 1.150e-04 0.2201 n n + 25 4 0 1.790e-05 3.573e-05 0.2201 n n Subspace collapsed. + 26 6 0 2.799e-05 5.588e-05 0.2201 n n + 27 8 0 1.162e-05 2.321e-05 0.2201 n n + 28 10 0 1.406e-05 2.809e-05 0.2201 n n + 29 4 1 6.599e-06 1.318e-05 0.2201 y n Subspace collapsed. + 30 6 1 9.463e-06 1.890e-05 0.2201 y n + 31 8 1 5.993e-06 1.197e-05 0.2201 y n + 32 10 1 8.493e-06 1.697e-05 0.2201 y n + 33 4 1 2.335e-06 4.665e-06 0.2201 y n Subspace collapsed. + 34 6 1 3.622e-06 7.238e-06 0.2201 y n + 35 8 1 1.165e-06 2.328e-06 0.2201 y n + 36 10 1 2.463e-06 4.923e-06 0.2201 y n + 37 4 1 6.501e-07 1.299e-06 0.2201 y n Subspace collapsed. + 38 6 1 1.834e-06 3.665e-06 0.2201 y n + 39 8 1 8.155e-07 1.630e-06 0.2201 y n + 40 10 1 1.339e-06 2.677e-06 0.2201 y n + 41 4 2 3.898e-07 7.791e-07 0.2201 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2201 a.u. (converged) + State 1: excitation energy = 0.2261 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.070e-01 6.204e-01 0.3852 n n Guess. + 1 4 0 8.809e-02 1.410e-01 0.2523 n n + 2 6 0 3.787e-02 5.962e-02 0.2435 n n + 3 8 0 1.152e-02 1.888e-02 0.2421 n n + 4 10 0 2.942e-03 5.066e-03 0.2420 n n + 5 4 0 1.300e-03 2.052e-03 0.2420 n n Subspace collapsed. + 6 6 0 8.330e-04 1.406e-03 0.2420 n n + 7 8 0 4.730e-04 8.643e-04 0.2420 n n + 8 10 0 2.259e-04 4.124e-04 0.2420 n n + 9 4 0 1.131e-04 2.151e-04 0.2420 n n Subspace collapsed. + 10 6 0 6.886e-05 1.268e-04 0.2420 n n + 11 8 0 3.174e-05 6.065e-05 0.2420 n n + 12 10 0 2.616e-05 5.154e-05 0.2420 n n + 13 4 0 8.971e-06 1.730e-05 0.2420 n n Subspace collapsed. + 14 6 0 8.859e-06 1.755e-05 0.2420 n n + 15 8 1 4.835e-06 9.625e-06 0.2420 y n + 16 10 1 3.130e-06 6.235e-06 0.2420 y n + 17 4 1 1.695e-06 3.383e-06 0.2420 y n Subspace collapsed. + 18 6 1 1.390e-06 2.776e-06 0.2420 y n + 19 8 1 5.852e-07 1.169e-06 0.2420 y n + 20 10 1 5.365e-07 1.073e-06 0.2420 y n + 21 4 2 1.971e-07 3.940e-07 0.2420 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2420 a.u. (converged) + State 1: excitation energy = 0.3139 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.052e-01 6.124e-01 0.3074 n n Guess. + 1 4 0 8.172e-02 1.301e-01 0.1755 n n + 2 6 0 3.127e-02 4.580e-02 0.1670 n n + 3 8 0 7.557e-03 1.191e-02 0.1660 n n + 4 10 0 2.085e-03 3.358e-03 0.1660 n n + 5 4 0 8.990e-04 1.537e-03 0.1660 n n Subspace collapsed. + 6 6 0 4.088e-04 6.586e-04 0.1660 n n + 7 8 0 1.521e-04 2.464e-04 0.1660 n n + 8 10 0 7.086e-05 1.323e-04 0.1660 n n + 9 4 0 3.504e-05 6.705e-05 0.1660 n n Subspace collapsed. + 10 6 0 1.939e-05 3.739e-05 0.1660 n n + 11 8 0 9.595e-06 1.898e-05 0.1660 n n + 12 10 0 5.126e-06 1.020e-05 0.1660 n n + 13 4 1 1.458e-06 2.869e-06 0.1660 y n Subspace collapsed. + 14 6 1 8.438e-07 1.674e-06 0.1660 y n + 15 8 2 3.956e-07 7.875e-07 0.1660 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1660 a.u. (converged) + State 1: excitation energy = 0.2510 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 1.18304e-09 + + Total energy: -154.4063657318 a.u. + Excitation energy: -1.342315 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9561, V2^2 = 0.0439 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B 0.9364 + 1 (B2g) A 1 (B3g) B 0.1857 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 2.06960e-07 + + Total energy: -154.3486069234 a.u. + Excitation energy: 0.229382 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9544, V2^2 = 0.0456 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6758 + 1 (B3g) A 1 (B3g) B 0.6748 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 6.08491e-07 + + Total energy: -154.2887391211 a.u. + Excitation energy: 1.858468 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9423, V2^2 = 0.0577 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B -0.6790 + 1 (B3g) A 1 (B3g) B 0.6761 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 4.67017e-07 + + Total energy: -154.2504964564 a.u. + Excitation energy: 2.899104 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9282, V2^2 = 0.0718 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B 0.9188 + 1 (B2g) A 2 (B3g) B -0.1931 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 1.63772e-08 + + Total energy: -154.1971393347 a.u. + Excitation energy: 4.351025 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9383, V2^2 = 0.0617 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B2g) B -0.9145 + 1 (B3g) A 5 (B3u) B -0.1727 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 6 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 7.67526e-08 + + Total energy: -154.1910761354 a.u. + Excitation energy: 4.516013 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9433, V2^2 = 0.0567 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (Au ) B 0.6943 + 1 (B1u) A 1 (B2g) B 0.6093 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 7 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 6.50171e-07 + + Total energy: -154.1697929750 a.u. + Excitation energy: 5.095157 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9427, V2^2 = 0.0573 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 4 (B3u) B -0.7415 + 1 (B3g) A 5 (B3u) B 0.5164 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 8 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2g R^2 = 7.02001e-13 + + Total energy: -154.1560023298 a.u. + Excitation energy: 5.470420 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9419, V2^2 = 0.0581 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 5 (Ag ) B 0.9448 + 1 (B3g) A 9 (Ag ) B 0.1313 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 9 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 2.37890e-08 + + Total energy: -154.1369039291 a.u. + Excitation energy: 5.990114 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9420, V2^2 = 0.0580 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 4 (B2u) B 0.9319 + 1 (B3g) A 5 (B2u) B -0.1948 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 10 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 2.57249e-07 + + Total energy: -154.1332155189 a.u. + Excitation energy: 6.090480 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9395, V2^2 = 0.0605 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 4 (Ag ) A 1 (B2g) B 0.7544 + 1 (B3g) A 3 (B1g) B 0.5391 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 11 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Au R^2 = 7.79145e-07 + + Total energy: -154.1309048541 a.u. + Excitation energy: 6.153357 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9384, V2^2 = 0.0616 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B3g) B 0.8402 + 3 (B3u) A 1 (B2g) B 0.4201 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 12 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 7.06068e-07 + + Total energy: -154.1275514288 a.u. + Excitation energy: 6.244608 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9382, V2^2 = 0.0618 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 3 (B1g) B 0.7308 + 4 (Ag ) A 1 (B2g) B -0.5672 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 13 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 1.26910e-08 + + Total energy: -154.1150414561 a.u. + Excitation energy: 6.585022 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9490, V2^2 = 0.0510 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (Au ) B 0.6958 + 1 (B1u) A 1 (B3g) B 0.6016 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 14 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 7.87511e-07 + + Total energy: -154.1060564701 a.u. + Excitation energy: 6.829516 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9097, V2^2 = 0.0903 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B1u) A 1 (B2g) B -0.7194 + 1 (B3g) A 1 (Au ) B 0.5972 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 15 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2g R^2 = 5.36963e-07 + + Total energy: -154.0743306234 a.u. + Excitation energy: 7.692820 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9522, V2^2 = 0.0478 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 6 (Ag ) B -0.9135 + 4 (Ag ) A 1 (B3g) B 0.2591 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 16 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3u R^2 = 3.94025e-07 + + Total energy: -154.0430957802 a.u. + Excitation energy: 8.542763 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8802, V2^2 = 0.1198 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B1u) A 1 (B3g) B 0.7087 + 1 (B2g) A 1 (Au ) B -0.5791 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 2769.97 s wall 68389.64 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.251 -11.250 -11.249 -11.249 -1.185 -0.947 -0.852 -0.718 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.705 -0.564 -0.563 -0.548 -0.461 -0.342 -0.240 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.161 0.166 0.168 0.177 0.179 0.262 0.297 0.316 + 5 Ag 1 Au 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u + 0.364 0.381 0.413 0.439 0.444 0.476 0.483 0.493 + 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u + 0.514 0.560 0.563 0.582 0.603 0.606 0.611 0.699 + 8 Ag 2 Au 7 B3u 9 Ag 6 B1g 8 B3u 7 B2u 3 B1u + 0.705 0.713 0.782 0.819 0.873 0.879 0.897 0.935 + 8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g + 1.043 1.061 1.074 1.099 1.123 1.164 1.166 1.178 + 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u + 1.200 1.219 1.256 1.303 1.308 1.347 1.382 1.405 + 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u + 1.448 1.504 1.504 1.506 1.520 1.522 1.529 1.610 + 4 Au 5 B2g 14 Ag 11 B1g 5 B3g 13 B3u 13 B2u 12 B1g + 1.651 1.746 1.817 1.819 1.851 1.851 1.945 2.034 + 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 14 B2u 6 B2g + 2.079 2.119 2.232 2.368 2.402 2.589 2.620 2.622 + 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 15 B1g 7 B1u + 2.628 2.667 2.682 2.735 2.780 2.810 2.812 2.872 + 18 Ag 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 9 B1u 17 B2u + 2.915 2.946 3.010 3.021 3.025 3.026 3.200 3.205 + 7 B2g 7 B3g 18 B2u 18 B3u 20 Ag 16 B1g 19 B2u 21 Ag + 3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357 + 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u + 3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496 + 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g + 3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791 + 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g + 3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922 + 24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au + 3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224 + 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u + 4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490 + 12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g + 4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776 + 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g + 4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194 + 14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag + 5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537 + 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g + 5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554 + 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag + 6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591 + 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u + 8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282 + 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u + 30.661 + 35 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.691 -0.554 -0.532 -0.449 -0.379 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au + 0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506 + 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g + 0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626 + 8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u + 0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907 + 2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g + 0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179 + 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au + 1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352 + 10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag + 1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536 + 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u + 1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893 + 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u + 1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601 + 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u + 2.629 2.639 2.648 2.697 2.719 2.752 2.793 2.827 + 15 B1g 18 Ag 7 B1u 8 B1u 6 Au 16 B2u 19 Ag 17 B3u + 2.835 2.878 2.944 2.969 3.027 3.030 3.031 3.039 + 9 B1u 17 B2u 7 B2g 7 B3g 18 B2u 20 Ag 18 B3u 16 B1g + 3.210 3.221 3.236 3.259 3.282 3.298 3.301 3.308 + 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u + 3.352 3.381 3.407 3.411 3.448 3.477 3.485 3.499 + 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au + 3.509 3.514 3.570 3.614 3.632 3.652 3.703 3.727 + 10 B2g 10 B3g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u + 3.782 3.799 3.811 3.818 3.860 3.881 3.896 3.917 + 9 Au 24 Ag 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g + 3.923 3.936 3.945 4.012 4.077 4.111 4.140 4.144 + 11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u + 4.180 4.228 4.241 4.282 4.290 4.298 4.298 4.332 + 14 B1u 25 B3u 12 B3g 26 Ag 11 Au 23 B1g 25 B2u 13 B3g + 4.339 4.503 4.507 4.521 4.630 4.655 4.685 4.759 + 13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag + 4.777 4.777 4.907 5.025 5.036 5.043 5.134 5.170 + 27 B3u 25 B1g 14 B3g 29 Ag 15 B1u 13 Au 27 B2u 28 B2u + 5.178 5.199 5.253 5.257 5.320 5.382 5.409 5.438 + 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au + 5.462 5.545 5.565 5.641 6.037 6.061 6.074 6.099 + 15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u + 6.426 6.558 6.677 6.688 7.150 7.343 8.009 8.071 + 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag + 8.156 8.600 8.727 8.804 8.881 9.885 10.059 11.942 + 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag + 15.262 20.287 30.665 + 35 B3u 35 B2u 35 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.211034 0.532364 + 2 C -0.211034 0.532364 + 3 C -0.211034 0.532364 + 4 C -0.211034 0.532364 + 5 H 0.211034 -0.032364 + 6 H 0.211034 -0.032364 + 7 H 0.211034 -0.032364 + 8 H 0.211034 -0.032364 + -------------------------------------------------------- + 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 -20.5634 XY -0.0000 YY -22.4269 + XZ -0.0000 YZ -0.0000 ZZ -27.5374 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY -0.0000 + YYY 0.0000 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -132.2124 XXXY -0.0000 XXYY -31.4421 + XYYY -0.0000 YYYY -113.1052 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -31.9476 XYZZ 0.0000 YYZZ -28.5859 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.5788 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueDec2204:25:462020TueDec2204:25:462020\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\HF=-153.666992\\@ + + Total job time: 68411.92s(wall), 2791.35s(cpu) + Tue Dec 22 04:25:46 2020 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/cbutadiene_rect_sf_adc2_x.log b/output/cbutadiene/cbutadiene_rect_sf_adc2_x.log new file mode 100644 index 0000000..049e767 --- /dev/null +++ b/output/cbutadiene/cbutadiene_rect_sf_adc2_x.log @@ -0,0 +1,1324 @@ + +Running Job 1 of 1 cbutadiene_rect_sf_adc2_x.inp +qchem cbutadiene_rect_sf_adc2_x.inp_47694.0 /mnt/beegfs/tmpdir/qchem47694/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_adc2_x.inp_47694.0 /mnt/beegfs/tmpdir/qchem47694/ + 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 Dec 22 08:35:45 2020 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem47694// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-ADC2-x +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2)-X +BASIS = CC-PVTZ +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 3 +EE_SINGLETS = 3 +N_FROZEN_CORE = 0 +SF_STATES = 2 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7830000000 0.6715000000 -0.0000000000 + 2 C -0.7830000000 0.6715000000 0.0000000000 + 3 C -0.7830000000 -0.6715000000 0.0000000000 + 4 C 0.7830000000 -0.6715000000 -0.0000000000 + 5 H 1.5412388325 1.4321246597 -0.0000000000 + 6 H -1.5412388325 1.4321246597 0.0000000000 + 7 H -1.5412388325 -1.4321246597 0.0000000000 + 8 H 1.5412388325 -1.4321246597 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.88215601 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is cc-pVTZ + There are 64 shells and 200 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.566000 + C ( 3) 2.063009 1.343000 + C ( 4) 1.343000 2.063009 1.566000 + H ( 5) 1.074000 2.445534 3.134856 2.236104 + H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478 + H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249 + H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801 + H ( 7) + H ( 8) 3.082478 + + A cutoff of 1.0D-11 yielded 2048 shell pairs + There are 20278 function pairs + Smallest overlap matrix eigenvalue = 3.76E-05 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000145 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 10.376820 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -32.3473765355 4.70E-02 + 2 -96.5468690892 1.97E-01 + 3 -98.9259392322 1.94E-01 + 4 -98.8704852287 1.94E-01 + 5 -98.7924773034 1.94E-01 + 6 -136.8896365817 4.16E-02 + 7 -145.6617268318 3.90E-02 + 8 -153.1245853138 8.85E-03 + 9 -153.6421363421 1.73E-03 + 10 -153.6662068476 2.25E-04 + 11 -153.6668970928 7.89E-05 + 12 -153.6669864601 1.09E-05 + 13 -153.6669913963 2.32E-06 + 14 -153.6669918807 7.37E-07 + 15 -153.6669919480 2.01E-07 + 16 -153.6669919593 2.92E-08 + 17 -153.6669919610 1.33E-08 + 18 -153.6669919621 4.69E-09 Convergence criterion met + --------------------------------------- + = 2.0179 + SCF time: CPU 20.34 s wall 22.16 s + SCF energy in the final basis set = -153.66699196 + Total energy in the final basis set = -153.66699196 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.251 -11.250 -11.249 -11.249 -1.185 -0.947 -0.852 -0.718 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.705 -0.564 -0.563 -0.548 -0.461 -0.342 -0.240 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.161 0.166 0.168 0.177 0.179 0.262 0.297 0.316 + 5 Ag 1 Au 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u + 0.364 0.381 0.413 0.439 0.444 0.476 0.483 0.493 + 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u + 0.514 0.560 0.563 0.582 0.603 0.606 0.611 0.699 + 8 Ag 2 Au 7 B3u 9 Ag 6 B1g 8 B3u 7 B2u 3 B1u + 0.705 0.713 0.782 0.819 0.873 0.879 0.897 0.935 + 8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g + 1.043 1.061 1.074 1.099 1.123 1.164 1.166 1.178 + 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u + 1.200 1.219 1.256 1.303 1.308 1.347 1.382 1.405 + 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u + 1.448 1.504 1.504 1.506 1.520 1.522 1.529 1.610 + 4 Au 5 B2g 14 Ag 11 B1g 5 B3g 13 B3u 13 B2u 12 B1g + 1.651 1.746 1.817 1.819 1.851 1.851 1.945 2.034 + 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 14 B2u 6 B2g + 2.079 2.119 2.232 2.368 2.402 2.589 2.620 2.622 + 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 15 B1g 7 B1u + 2.628 2.667 2.682 2.735 2.780 2.810 2.812 2.872 + 18 Ag 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 9 B1u 17 B2u + 2.915 2.946 3.010 3.021 3.025 3.026 3.200 3.205 + 7 B2g 7 B3g 18 B2u 18 B3u 20 Ag 16 B1g 19 B2u 21 Ag + 3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357 + 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u + 3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496 + 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g + 3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791 + 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g + 3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922 + 24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au + 3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224 + 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u + 4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490 + 12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g + 4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776 + 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g + 4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194 + 14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag + 5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537 + 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g + 5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554 + 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag + 6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591 + 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u + 8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282 + 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u + 30.661 + 35 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.691 -0.554 -0.532 -0.449 -0.379 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au + 0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506 + 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g + 0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626 + 8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u + 0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907 + 2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g + 0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179 + 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au + 1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352 + 10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag + 1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536 + 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u + 1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893 + 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u + 1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601 + 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u + 2.629 2.639 2.648 2.697 2.719 2.752 2.793 2.827 + 15 B1g 18 Ag 7 B1u 8 B1u 6 Au 16 B2u 19 Ag 17 B3u + 2.835 2.878 2.944 2.969 3.027 3.030 3.031 3.039 + 9 B1u 17 B2u 7 B2g 7 B3g 18 B2u 20 Ag 18 B3u 16 B1g + 3.210 3.221 3.236 3.259 3.282 3.298 3.301 3.308 + 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u + 3.352 3.381 3.407 3.411 3.448 3.477 3.485 3.499 + 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au + 3.509 3.514 3.570 3.614 3.632 3.652 3.703 3.727 + 10 B2g 10 B3g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u + 3.782 3.799 3.811 3.818 3.860 3.881 3.896 3.917 + 9 Au 24 Ag 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g + 3.923 3.936 3.945 4.012 4.077 4.111 4.140 4.144 + 11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u + 4.180 4.228 4.241 4.282 4.290 4.298 4.298 4.332 + 14 B1u 25 B3u 12 B3g 26 Ag 11 Au 23 B1g 25 B2u 13 B3g + 4.339 4.503 4.507 4.521 4.630 4.655 4.685 4.759 + 13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag + 4.777 4.777 4.907 5.025 5.036 5.043 5.134 5.170 + 27 B3u 25 B1g 14 B3g 29 Ag 15 B1u 13 Au 27 B2u 28 B2u + 5.178 5.199 5.253 5.257 5.320 5.382 5.409 5.438 + 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au + 5.462 5.545 5.565 5.641 6.037 6.061 6.074 6.099 + 15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u + 6.426 6.558 6.677 6.688 7.150 7.343 8.009 8.071 + 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag + 8.156 8.600 8.727 8.804 8.881 9.885 10.059 11.942 + 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag + 15.262 20.287 30.665 + 35 B3u 35 B2u 35 B1g + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -153.6669919621 a.u. + Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.764576, 84.616264, 20.473372] + Total [a.u.]: 206.854213 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.6900445990 a.u. + Total energy: -154.3570365611 a.u. + Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.746554, 84.448512, 20.116544] + Total [a.u.]: 206.311610 +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.009e-01 5.920e-01 0.1302 n n Guess. + 1 4 0 1.022e-01 1.516e-01 -0.0039 n n + 2 6 0 3.446e-02 5.114e-02 -0.0165 n n + 3 8 0 1.110e-02 1.699e-02 -0.0180 n n + 4 10 0 2.950e-03 4.558e-03 -0.0182 n n + 5 4 0 1.070e-03 1.825e-03 -0.0182 n n Subspace collapsed. + 6 6 0 4.604e-04 8.152e-04 -0.0182 n n + 7 8 0 1.445e-04 2.375e-04 -0.0182 n n + 8 10 0 5.006e-05 7.570e-05 -0.0182 n n + 9 4 0 2.093e-05 3.111e-05 -0.0182 n n Subspace collapsed. + 10 6 0 9.856e-06 1.483e-05 -0.0182 n n + 11 8 0 3.508e-06 5.145e-06 -0.0182 n n + 12 10 0 1.271e-06 2.067e-06 -0.0182 n n + 13 4 2 4.850e-07 7.400e-07 -0.0182 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0182 a.u. (converged) + State 1: excitation energy = 0.0391 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.134e-01 5.948e-01 0.0823 n n Guess. + 1 4 0 1.288e-01 2.021e-01 -0.0614 n n + 2 6 0 4.804e-02 7.926e-02 -0.0743 n n + 3 8 0 1.826e-02 3.223e-02 -0.0760 n n + 4 10 0 4.968e-03 8.959e-03 -0.0761 n n + 5 4 0 1.797e-03 3.253e-03 -0.0761 n n Subspace collapsed. + 6 6 0 1.125e-03 2.131e-03 -0.0761 n n + 7 8 0 7.097e-04 1.403e-03 -0.0761 n n + 8 10 0 2.407e-04 4.767e-04 -0.0761 n n + 9 4 0 9.447e-05 1.872e-04 -0.0761 n n Subspace collapsed. + 10 6 0 7.711e-05 1.537e-04 -0.0761 n n + 11 8 0 2.925e-05 5.839e-05 -0.0761 n n + 12 10 0 1.401e-05 2.800e-05 -0.0761 n n + 13 4 1 5.755e-06 1.150e-05 -0.0761 y n Subspace collapsed. + 14 6 1 3.509e-06 7.014e-06 -0.0761 y n + 15 8 1 2.046e-06 4.092e-06 -0.0761 y n + 16 10 1 9.401e-07 1.880e-06 -0.0761 y n + 17 4 2 3.546e-07 7.092e-07 -0.0761 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0761 a.u. (converged) + State 1: excitation energy = 0.0633 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.796e-01 6.314e-01 0.3401 n n Guess. + 1 4 0 1.486e-01 2.403e-01 0.2252 n n + 2 6 0 5.560e-02 8.674e-02 0.1966 n n + 3 8 0 3.017e-02 4.380e-02 0.1914 n n + 4 10 0 1.692e-02 2.444e-02 0.1899 n n + 5 4 0 9.928e-03 1.413e-02 0.1896 n n Subspace collapsed. + 6 6 0 1.131e-02 1.669e-02 0.1892 n n + 7 8 0 6.453e-03 9.691e-03 0.1890 n n + 8 10 0 2.726e-03 4.243e-03 0.1889 n n + 9 4 0 1.546e-03 2.213e-03 0.1889 n n Subspace collapsed. + 10 6 0 1.374e-03 2.085e-03 0.1889 n n + 11 8 0 6.670e-04 9.905e-04 0.1889 n n + 12 10 0 5.558e-04 8.752e-04 0.1889 n n + 13 4 0 3.175e-04 5.117e-04 0.1889 n n Subspace collapsed. + 14 6 0 3.990e-04 6.710e-04 0.1889 n n + 15 8 0 2.322e-04 4.147e-04 0.1889 n n + 16 10 0 1.686e-04 3.075e-04 0.1889 n n + 17 4 0 1.050e-04 1.891e-04 0.1889 n n Subspace collapsed. + 18 6 0 9.771e-05 1.756e-04 0.1889 n n + 19 8 0 4.334e-05 7.872e-05 0.1889 n n + 20 10 0 4.697e-05 8.736e-05 0.1889 n n + 21 4 0 2.525e-05 4.752e-05 0.1889 n n Subspace collapsed. + 22 6 0 3.586e-05 6.878e-05 0.1889 n n + 23 8 0 2.115e-05 4.114e-05 0.1889 n n + 24 10 0 1.643e-05 3.213e-05 0.1889 n n + 25 4 0 1.051e-05 2.051e-05 0.1889 n n Subspace collapsed. + 26 6 0 9.910e-06 1.935e-05 0.1889 n n + 27 8 0 4.276e-06 8.378e-06 0.1889 n n + 28 10 0 5.238e-06 1.032e-05 0.1889 n n + 29 4 1 2.574e-06 5.083e-06 0.1889 y n Subspace collapsed. + 30 6 0 3.870e-06 7.673e-06 0.1889 n n + 31 8 1 2.303e-06 4.580e-06 0.1889 y n + 32 10 1 1.850e-06 3.684e-06 0.1889 y n + 33 4 1 1.204e-06 2.396e-06 0.1889 y n Subspace collapsed. + 34 6 1 1.113e-06 2.215e-06 0.1889 y n + 35 8 2 4.710e-07 9.383e-07 0.1889 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1889 a.u. (converged) + State 1: excitation energy = 0.2033 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.126e-01 4.511e-01 0.3084 n n Guess. + 1 4 0 9.954e-02 1.420e-01 0.1934 n n + 2 6 0 3.906e-02 5.975e-02 0.1805 n n + 3 8 0 1.944e-02 3.209e-02 0.1784 n n + 4 10 0 3.227e-02 6.385e-02 0.1781 n n + 5 4 0 1.611e-02 3.190e-02 0.1780 n n Subspace collapsed. + 6 6 0 6.213e-02 1.242e-01 0.1780 n n + 7 8 0 2.333e-02 4.662e-02 0.1779 n n + 8 10 0 9.793e-03 1.957e-02 0.1779 n n + 9 4 0 5.911e-03 1.181e-02 0.1779 n n Subspace collapsed. + 10 6 0 4.142e-03 8.279e-03 0.1779 n n + 11 8 0 1.794e-03 3.587e-03 0.1779 n n + 12 10 0 9.428e-04 1.884e-03 0.1779 n n + 13 4 0 5.890e-04 1.177e-03 0.1779 n n Subspace collapsed. + 14 6 0 4.195e-04 8.385e-04 0.1779 n n + 15 8 0 2.914e-04 5.826e-04 0.1779 n n + 16 10 0 2.144e-04 4.288e-04 0.1779 n n + 17 4 0 1.175e-04 2.348e-04 0.1779 n n Subspace collapsed. + 18 6 0 7.617e-05 1.523e-04 0.1779 n n + 19 8 0 5.018e-05 1.003e-04 0.1779 n n + 20 10 0 4.174e-05 8.345e-05 0.1779 n n + 21 4 1 2.437e-05 4.873e-05 0.1779 y n Subspace collapsed. + 22 6 1 1.936e-05 3.872e-05 0.1779 y n + 23 8 1 1.325e-05 2.649e-05 0.1779 y n + 24 10 1 1.041e-05 2.082e-05 0.1779 y n + 25 4 1 6.028e-06 1.205e-05 0.1779 y n Subspace collapsed. + 26 6 1 4.168e-06 8.335e-06 0.1779 y n + 27 8 1 2.602e-06 5.203e-06 0.1779 y n + 28 10 1 2.229e-06 4.458e-06 0.1779 y n + 29 4 1 1.312e-06 2.624e-06 0.1779 y n Subspace collapsed. + 30 6 1 1.104e-06 2.209e-06 0.1779 y n + 31 8 1 7.250e-07 1.450e-06 0.1779 y n + 32 10 1 5.837e-07 1.167e-06 0.1779 y n + 33 4 2 3.299e-07 6.597e-07 0.1779 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1779 a.u. (converged) + State 1: excitation energy = 0.1997 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep Au ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.840e-01 6.169e-01 0.3165 n n Guess. + 1 4 0 1.566e-01 2.244e-01 0.1616 n n + 2 6 0 5.625e-02 8.140e-02 0.1350 n n + 3 8 0 3.809e-02 6.576e-02 0.1302 n n + 4 10 0 2.589e-02 4.709e-02 0.1289 n n + 5 4 0 1.347e-02 2.459e-02 0.1286 n n Subspace collapsed. + 6 6 0 1.262e-02 2.225e-02 0.1283 n n + 7 8 0 7.690e-03 1.436e-02 0.1282 n n + 8 10 0 4.309e-03 8.293e-03 0.1282 n n + 9 4 0 1.829e-03 3.423e-03 0.1282 n n Subspace collapsed. + 10 6 0 1.145e-03 1.929e-03 0.1282 n n + 11 8 0 7.029e-04 1.306e-03 0.1282 n n + 12 10 0 5.105e-04 9.668e-04 0.1282 n n + 13 4 0 2.917e-04 5.636e-04 0.1282 n n Subspace collapsed. + 14 6 0 2.405e-04 4.605e-04 0.1282 n n + 15 8 0 1.421e-04 2.766e-04 0.1282 n n + 16 10 0 1.248e-04 2.450e-04 0.1282 n n + 17 4 0 6.953e-05 1.374e-04 0.1282 n n Subspace collapsed. + 18 6 0 8.560e-05 1.700e-04 0.1282 n n + 19 8 0 5.671e-05 1.131e-04 0.1282 n n + 20 10 0 6.882e-05 1.375e-04 0.1282 n n + 21 4 0 3.062e-05 6.117e-05 0.1282 n n Subspace collapsed. + 22 6 0 3.776e-05 7.546e-05 0.1282 n n + 23 8 0 2.338e-05 4.674e-05 0.1282 n n + 24 10 0 3.045e-05 6.088e-05 0.1282 n n + 25 4 1 1.656e-05 3.311e-05 0.1282 y n Subspace collapsed. + 26 6 1 2.330e-05 4.659e-05 0.1282 y n + 27 8 1 1.620e-05 3.240e-05 0.1282 y n + 28 10 1 1.774e-05 3.548e-05 0.1282 y n + 29 4 1 9.236e-06 1.847e-05 0.1282 y n Subspace collapsed. + 30 6 1 1.050e-05 2.101e-05 0.1282 y n + 31 8 1 6.571e-06 1.314e-05 0.1282 y n + 32 10 1 7.462e-06 1.492e-05 0.1282 y n + 33 4 1 4.477e-06 8.954e-06 0.1282 y n Subspace collapsed. + 34 6 1 5.205e-06 1.041e-05 0.1282 y n + 35 8 1 3.869e-06 7.739e-06 0.1282 y n + 36 10 1 4.009e-06 8.017e-06 0.1282 y n + 37 4 1 2.305e-06 4.610e-06 0.1282 y n Subspace collapsed. + 38 6 1 2.450e-06 4.900e-06 0.1282 y n + 39 8 1 1.474e-06 2.948e-06 0.1282 y n + 40 10 1 1.894e-06 3.787e-06 0.1282 y n + 41 4 1 1.018e-06 2.037e-06 0.1282 y n Subspace collapsed. + 42 6 1 1.124e-06 2.249e-06 0.1282 y n + 43 8 1 9.468e-07 1.894e-06 0.1282 y n + 44 10 1 9.335e-07 1.867e-06 0.1282 y n + 45 4 1 5.780e-07 1.156e-06 0.1282 y n Subspace collapsed. + 46 6 1 5.049e-07 1.010e-06 0.1282 y n + 47 8 2 3.044e-07 6.087e-07 0.1282 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1282 a.u. (converged) + State 1: excitation energy = 0.1600 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.677e-01 5.994e-01 0.3280 n n Guess. + 1 4 0 1.677e-01 2.993e-01 0.2154 n n + 2 6 0 6.299e-02 1.124e-01 0.2008 n n + 3 8 0 3.129e-02 5.325e-02 0.1967 n n + 4 10 0 1.532e-02 2.553e-02 0.1944 n n + 5 4 0 8.509e-03 1.450e-02 0.1940 n n Subspace collapsed. + 6 6 0 8.463e-03 1.436e-02 0.1937 n n + 7 8 0 6.066e-03 1.090e-02 0.1935 n n + 8 10 0 3.669e-03 6.453e-03 0.1934 n n + 9 4 0 3.277e-03 6.093e-03 0.1933 n n Subspace collapsed. + 10 6 0 3.055e-03 5.715e-03 0.1933 n n + 11 8 0 2.709e-03 5.228e-03 0.1932 n n + 12 10 0 2.870e-03 5.465e-03 0.1932 n n + 13 4 0 1.619e-03 3.101e-03 0.1932 n n Subspace collapsed. + 14 6 0 1.708e-03 3.224e-03 0.1932 n n + 15 8 0 1.420e-03 2.688e-03 0.1932 n n + 16 10 0 1.232e-03 2.313e-03 0.1932 n n + 17 4 0 1.020e-03 1.925e-03 0.1932 n n Subspace collapsed. + 18 6 0 9.886e-04 1.863e-03 0.1932 n n + 19 8 0 8.345e-04 1.575e-03 0.1932 n n + 20 10 0 1.020e-03 1.908e-03 0.1932 n n + 21 4 0 5.766e-04 1.077e-03 0.1931 n n Subspace collapsed. + 22 6 0 6.044e-04 1.121e-03 0.1931 n n + 23 8 0 5.018e-04 9.268e-04 0.1931 n n + 24 10 0 4.751e-04 8.708e-04 0.1931 n n + 25 4 0 3.728e-04 6.840e-04 0.1931 n n Subspace collapsed. + 26 6 0 3.680e-04 6.726e-04 0.1931 n n + 27 8 0 2.963e-04 5.394e-04 0.1931 n n + 28 10 0 3.827e-04 6.896e-04 0.1931 n n + 29 4 0 2.143e-04 3.855e-04 0.1931 n n Subspace collapsed. + 30 6 0 2.302e-04 4.117e-04 0.1931 n n + 31 8 0 1.862e-04 3.304e-04 0.1931 n n + 32 10 0 1.849e-04 3.245e-04 0.1931 n n + 33 4 0 1.400e-04 2.459e-04 0.1931 n n Subspace collapsed. + 34 6 0 1.414e-04 2.467e-04 0.1931 n n + 35 8 0 1.094e-04 1.895e-04 0.1931 n n + 36 10 0 1.429e-04 2.441e-04 0.1931 n n + 37 4 0 8.005e-05 1.365e-04 0.1931 n n Subspace collapsed. + 38 6 0 8.827e-05 1.494e-04 0.1931 n n + 39 8 0 7.236e-05 1.211e-04 0.1931 n n + 40 10 0 7.527e-05 1.238e-04 0.1931 n n + 41 4 0 5.472e-05 9.005e-05 0.1931 n n Subspace collapsed. + 42 6 0 5.244e-05 8.570e-05 0.1931 n n + 43 8 0 4.183e-05 6.749e-05 0.1931 n n + 44 10 0 5.159e-05 8.174e-05 0.1931 n n + 45 4 0 3.056e-05 4.833e-05 0.1931 n n Subspace collapsed. + 46 6 0 3.262e-05 5.109e-05 0.1931 n n + 47 8 0 2.777e-05 4.278e-05 0.1931 n n + 48 10 0 3.291e-05 4.945e-05 0.1931 n n + 49 4 0 2.110e-05 3.171e-05 0.1931 n n Subspace collapsed. + 50 6 0 1.829e-05 2.730e-05 0.1931 n n + 51 8 0 1.702e-05 2.495e-05 0.1931 n n + 52 10 0 1.929e-05 2.763e-05 0.1931 n n + 53 4 0 1.172e-05 1.674e-05 0.1931 n n Subspace collapsed. + 54 6 0 1.195e-05 1.696e-05 0.1931 n n + 55 8 0 1.060e-05 1.535e-05 0.1931 n n + 56 10 0 1.476e-05 2.206e-05 0.1931 n n + 57 4 0 8.719e-06 1.306e-05 0.1931 n n Subspace collapsed. + 58 6 0 6.209e-06 9.366e-06 0.1931 n n + 59 8 0 6.445e-06 9.847e-06 0.1931 n n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1931 a.u. (not converged) + State 1: excitation energy = 0.1969 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.070e-01 6.204e-01 0.3852 n n Guess. + 1 4 0 2.455e-01 3.996e-01 0.2837 n n + 2 6 0 1.486e-01 2.371e-01 0.2071 n n + 3 8 0 6.646e-02 9.921e-02 0.1706 n n + 4 10 0 2.700e-02 3.877e-02 0.1633 n n + 5 4 0 1.315e-02 1.907e-02 0.1624 n n Subspace collapsed. + 6 6 0 8.199e-03 1.407e-02 0.1621 n n + 7 8 0 5.388e-03 1.009e-02 0.1620 n n + 8 10 0 3.910e-03 7.554e-03 0.1620 n n + 9 4 0 2.797e-03 5.486e-03 0.1620 n n Subspace collapsed. + 10 6 0 2.831e-03 5.620e-03 0.1620 n n + 11 8 0 3.075e-03 6.141e-03 0.1620 n n + 12 10 0 2.428e-03 4.854e-03 0.1620 n n + 13 4 0 1.065e-03 2.128e-03 0.1620 n n Subspace collapsed. + 14 6 0 9.246e-04 1.849e-03 0.1620 n n + 15 8 0 6.152e-04 1.230e-03 0.1620 n n + 16 10 0 5.334e-04 1.067e-03 0.1620 n n + 17 4 0 4.031e-04 8.062e-04 0.1620 n n Subspace collapsed. + 18 6 0 4.115e-04 8.230e-04 0.1620 n n + 19 8 0 3.572e-04 7.143e-04 0.1620 n n + 20 10 1 3.734e-04 7.467e-04 0.1620 y n + 21 4 1 1.575e-04 3.149e-04 0.1620 y n Subspace collapsed. + 22 6 1 1.341e-04 2.683e-04 0.1620 y n + 23 8 1 9.059e-05 1.812e-04 0.1620 y n + 24 10 1 8.212e-05 1.642e-04 0.1620 y n + 25 4 1 6.263e-05 1.253e-04 0.1620 y n Subspace collapsed. + 26 6 1 7.008e-05 1.402e-04 0.1620 y n + 27 8 1 5.816e-05 1.163e-04 0.1620 y n + 28 10 1 5.689e-05 1.138e-04 0.1620 y n + 29 4 1 2.670e-05 5.341e-05 0.1620 y n Subspace collapsed. + 30 6 1 2.141e-05 4.281e-05 0.1620 y n + 31 8 1 1.432e-05 2.865e-05 0.1620 y n + 32 10 1 1.209e-05 2.418e-05 0.1620 y n + 33 4 1 9.226e-06 1.845e-05 0.1620 y n Subspace collapsed. + 34 6 1 1.056e-05 2.111e-05 0.1620 y n + 35 8 1 8.481e-06 1.696e-05 0.1620 y n + 36 10 1 8.728e-06 1.746e-05 0.1620 y n + 37 4 1 3.874e-06 7.748e-06 0.1620 y n Subspace collapsed. + 38 6 1 3.235e-06 6.470e-06 0.1620 y n + 39 8 1 2.242e-06 4.483e-06 0.1620 y n + 40 10 1 1.776e-06 3.552e-06 0.1620 y n + 41 4 1 1.513e-06 3.026e-06 0.1620 y n Subspace collapsed. + 42 6 1 1.550e-06 3.100e-06 0.1620 y n + 43 7 1 1.260e-06 2.519e-06 0.1620 y n + 44 8 1 1.388e-06 2.775e-06 0.1620 y n + 45 9 1 6.705e-07 1.341e-06 0.1620 y n + 46 10 2 2.817e-07 5.633e-07 0.1620 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1620 a.u. (converged) + State 1: excitation energy = 0.2504 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.052e-01 6.124e-01 0.3074 n n Guess. + 1 4 0 2.033e-01 3.076e-01 0.2174 n n + 2 6 0 1.397e-01 2.148e-01 0.1189 n n + 3 8 0 5.949e-02 9.046e-02 0.0917 n n + 4 10 0 2.474e-02 3.835e-02 0.0867 n n + 5 4 0 8.623e-03 1.362e-02 0.0862 n n Subspace collapsed. + 6 6 0 5.373e-03 9.403e-03 0.0861 n n + 7 8 0 2.751e-03 5.041e-03 0.0861 n n + 8 10 0 2.466e-03 4.777e-03 0.0861 n n + 9 4 0 1.249e-03 2.442e-03 0.0861 n n Subspace collapsed. + 10 6 0 1.183e-03 2.345e-03 0.0861 n n + 11 8 0 9.309e-04 1.858e-03 0.0861 n n + 12 10 0 1.073e-03 2.146e-03 0.0861 n n + 13 4 0 4.655e-04 9.307e-04 0.0861 n n Subspace collapsed. + 14 6 0 6.048e-04 1.209e-03 0.0861 n n + 15 8 0 4.498e-04 8.997e-04 0.0861 n n + 16 10 0 3.669e-04 7.339e-04 0.0861 n n + 17 4 0 2.657e-04 5.313e-04 0.0861 n n Subspace collapsed. + 18 6 0 2.950e-04 5.901e-04 0.0861 n n + 19 8 1 2.385e-04 4.769e-04 0.0861 y n + 20 10 1 2.437e-04 4.873e-04 0.0861 y n + 21 4 1 1.096e-04 2.191e-04 0.0861 y n Subspace collapsed. + 22 6 1 1.244e-04 2.489e-04 0.0861 y n + 23 8 1 7.587e-05 1.517e-04 0.0861 y n + 24 10 1 8.465e-05 1.693e-04 0.0861 y n + 25 4 1 5.142e-05 1.028e-04 0.0861 y n Subspace collapsed. + 26 6 1 6.431e-05 1.286e-04 0.0861 y n + 27 8 1 4.249e-05 8.497e-05 0.0861 y n + 28 10 1 5.086e-05 1.017e-04 0.0861 y n + 29 4 1 2.224e-05 4.448e-05 0.0861 y n Subspace collapsed. + 30 6 1 2.803e-05 5.606e-05 0.0861 y n + 31 8 1 1.556e-05 3.112e-05 0.0861 y n + 32 10 1 2.099e-05 4.198e-05 0.0861 y n + 33 4 1 1.031e-05 2.062e-05 0.0861 y n Subspace collapsed. + 34 6 1 1.418e-05 2.836e-05 0.0861 y n + 35 8 1 9.416e-06 1.883e-05 0.0861 y n + 36 10 1 1.033e-05 2.065e-05 0.0861 y n + 37 4 1 5.135e-06 1.027e-05 0.0861 y n Subspace collapsed. + 38 5 1 6.520e-06 1.304e-05 0.0861 y n + 39 6 1 3.606e-06 7.213e-06 0.0861 y n + 40 7 1 4.323e-06 8.646e-06 0.0861 y n + 41 8 1 4.763e-06 9.526e-06 0.0861 y n + 42 9 1 2.376e-06 4.753e-06 0.0861 y n + 43 10 1 1.911e-06 3.821e-06 0.0861 y n + 44 3 1 6.533e-07 1.307e-06 0.0861 y n Subspace collapsed. + 45 4 1 5.803e-07 1.161e-06 0.0861 y n + 46 5 2 3.272e-07 6.543e-07 0.0861 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0861 a.u. (converged) + State 1: excitation energy = 0.1826 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 1.03906e-08 + + Total energy: -154.4331276164 a.u. + Excitation energy: -2.070543 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9064, V2^2 = 0.0936 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B 0.9204 + 1 (B3g) A 2 (B2g) B 0.1641 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 6.27181e-07 + + Total energy: -154.3752257266 a.u. + Excitation energy: -0.494952 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9005, V2^2 = 0.0995 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6642 + 1 (B3g) A 1 (B3g) B 0.6461 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 7.40037e-07 + + Total energy: -154.3179447128 a.u. + Excitation energy: 1.063743 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9011, V2^2 = 0.0989 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B3g) B 0.6676 + 1 (B2g) A 1 (B2g) B -0.6552 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 7.09151e-07 + + Total energy: -154.2937686714 a.u. + Excitation energy: 1.721607 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8255, V2^2 = 0.1745 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B -0.8759 + 1 (B2g) A 2 (B3g) B 0.1977 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 2.29089e-13 + + Total energy: -154.2709676533 a.u. + Excitation energy: 2.342054 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4127, V2^2 = 0.5873 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (Au ) B -0.4342 + 1 (B1u) A 1 (B2g) B -0.4242 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 6 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 1.28150e-11 + + Total energy: -154.2288353907 a.u. + Excitation energy: 3.488531 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8530, V2^2 = 0.1470 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B2g) B -0.8916 + 3 (B2u) A 2 (B2g) B -0.1528 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 7 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 6.08707e-07 + + Total energy: -154.1970347315 a.u. + Excitation energy: 4.353871 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8152, V2^2 = 0.1848 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 4 (B3u) B 0.6841 + 1 (B3g) A 5 (B3u) B -0.5223 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 8 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 2.80592e-13 + + Total energy: -154.1950218948 a.u. + Excitation energy: 4.408643 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4184, V2^2 = 0.5816 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B1u) A 1 (B3g) B -0.4411 + 1 (B2g) A 1 (Au ) B -0.4211 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 9 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2g R^2 = 4.35361e-09 + + Total energy: -154.1790990440 a.u. + Excitation energy: 4.841926 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8920, V2^2 = 0.1080 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 5 (Ag ) B 0.9184 + 1 (B3g) A 9 (Ag ) B 0.1366 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 10 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 6.54334e-07 + + Total energy: -154.1744096245 a.u. + Excitation energy: 4.969532 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5346, V2^2 = 0.4654 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (Au ) B -0.5017 + 1 (B1u) A 1 (B2g) B 0.4988 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 11 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 8.40723e-08 + + Total energy: -154.1681164325 a.u. + Excitation energy: 5.140778 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8186, V2^2 = 0.1814 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 4 (Ag ) A 1 (B2g) B -0.8815 + 4 (Ag ) A 2 (B2g) B -0.1573 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 12 (B1u) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 8.31683e-06 + + Total energy: -154.1638954846 a.u. + Excitation energy: 5.255636 eV + + + + V1^2 = 0.8630, V2^2 = 0.1370 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B3g) B 0.8250 + 3 (B3u) A 1 (B2g) B 0.3514 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 13 (B1u) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Au R^2 = 9.84694e-06 + + Total energy: -154.1601832541 a.u. + Excitation energy: 5.356651 eV + + + + V1^2 = 0.8762, V2^2 = 0.1238 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 4 (B2u) B -0.8970 + 1 (B3g) A 5 (B2u) B 0.1953 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 14 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2g R^2 = 6.59724e-07 + + Total energy: -154.1572984253 a.u. + Excitation energy: 5.435151 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0039, V2^2 = 0.9961 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) A 5 (Ag ) A 1 (B2g) B -0.4608 + 1 (B2g) A 1 (B3g) A 5 (Ag ) A 2 (B2g) B -0.1043 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 15 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 9.38255e-07 + + Total energy: -154.1537842601 a.u. + Excitation energy: 5.530776 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8540, V2^2 = 0.1460 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 3 (B1g) B 0.8647 + 1 (B3g) A 5 (B1g) B 0.2427 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 16 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3u R^2 = 5.63324e-07 + + Total energy: -154.1065890986 a.u. + Excitation energy: 6.815022 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.6151, V2^2 = 0.3849 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (Au ) B -0.5787 + 1 (B1u) A 1 (B3g) B 0.4873 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 7724.51 s wall 56331.43 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.251 -11.250 -11.249 -11.249 -1.185 -0.947 -0.852 -0.718 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.705 -0.564 -0.563 -0.548 -0.461 -0.342 -0.240 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.161 0.166 0.168 0.177 0.179 0.262 0.297 0.316 + 5 Ag 1 Au 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u + 0.364 0.381 0.413 0.439 0.444 0.476 0.483 0.493 + 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u + 0.514 0.560 0.563 0.582 0.603 0.606 0.611 0.699 + 8 Ag 2 Au 7 B3u 9 Ag 6 B1g 8 B3u 7 B2u 3 B1u + 0.705 0.713 0.782 0.819 0.873 0.879 0.897 0.935 + 8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g + 1.043 1.061 1.074 1.099 1.123 1.164 1.166 1.178 + 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u + 1.200 1.219 1.256 1.303 1.308 1.347 1.382 1.405 + 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u + 1.448 1.504 1.504 1.506 1.520 1.522 1.529 1.610 + 4 Au 5 B2g 14 Ag 11 B1g 5 B3g 13 B3u 13 B2u 12 B1g + 1.651 1.746 1.817 1.819 1.851 1.851 1.945 2.034 + 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 14 B2u 6 B2g + 2.079 2.119 2.232 2.368 2.402 2.589 2.620 2.622 + 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 15 B1g 7 B1u + 2.628 2.667 2.682 2.735 2.780 2.810 2.812 2.872 + 18 Ag 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 9 B1u 17 B2u + 2.915 2.946 3.010 3.021 3.025 3.026 3.200 3.205 + 7 B2g 7 B3g 18 B2u 18 B3u 20 Ag 16 B1g 19 B2u 21 Ag + 3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357 + 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u + 3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496 + 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g + 3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791 + 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g + 3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922 + 24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au + 3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224 + 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u + 4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490 + 12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g + 4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776 + 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g + 4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194 + 14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag + 5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537 + 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g + 5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554 + 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag + 6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591 + 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u + 8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282 + 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u + 30.661 + 35 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.691 -0.554 -0.532 -0.449 -0.379 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au + 0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506 + 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g + 0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626 + 8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u + 0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907 + 2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g + 0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179 + 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au + 1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352 + 10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag + 1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536 + 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u + 1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893 + 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u + 1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601 + 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u + 2.629 2.639 2.648 2.697 2.719 2.752 2.793 2.827 + 15 B1g 18 Ag 7 B1u 8 B1u 6 Au 16 B2u 19 Ag 17 B3u + 2.835 2.878 2.944 2.969 3.027 3.030 3.031 3.039 + 9 B1u 17 B2u 7 B2g 7 B3g 18 B2u 20 Ag 18 B3u 16 B1g + 3.210 3.221 3.236 3.259 3.282 3.298 3.301 3.308 + 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u + 3.352 3.381 3.407 3.411 3.448 3.477 3.485 3.499 + 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au + 3.509 3.514 3.570 3.614 3.632 3.652 3.703 3.727 + 10 B2g 10 B3g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u + 3.782 3.799 3.811 3.818 3.860 3.881 3.896 3.917 + 9 Au 24 Ag 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g + 3.923 3.936 3.945 4.012 4.077 4.111 4.140 4.144 + 11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u + 4.180 4.228 4.241 4.282 4.290 4.298 4.298 4.332 + 14 B1u 25 B3u 12 B3g 26 Ag 11 Au 23 B1g 25 B2u 13 B3g + 4.339 4.503 4.507 4.521 4.630 4.655 4.685 4.759 + 13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag + 4.777 4.777 4.907 5.025 5.036 5.043 5.134 5.170 + 27 B3u 25 B1g 14 B3g 29 Ag 15 B1u 13 Au 27 B2u 28 B2u + 5.178 5.199 5.253 5.257 5.320 5.382 5.409 5.438 + 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au + 5.462 5.545 5.565 5.641 6.037 6.061 6.074 6.099 + 15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u + 6.426 6.558 6.677 6.688 7.150 7.343 8.009 8.071 + 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag + 8.156 8.600 8.727 8.804 8.881 9.885 10.059 11.942 + 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag + 15.262 20.287 30.665 + 35 B3u 35 B2u 35 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.211034 0.532364 + 2 C -0.211034 0.532364 + 3 C -0.211034 0.532364 + 4 C -0.211034 0.532364 + 5 H 0.211034 -0.032364 + 6 H 0.211034 -0.032364 + 7 H 0.211034 -0.032364 + 8 H 0.211034 -0.032364 + -------------------------------------------------------- + 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 -20.5634 XY -0.0000 YY -22.4269 + XZ -0.0000 YZ -0.0000 ZZ -27.5374 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY -0.0000 + YYY 0.0000 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -132.2124 XXXY -0.0000 XXYY -31.4421 + XYYY -0.0000 YYYY -113.1052 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -31.9476 XYZZ 0.0000 YYZZ -28.5859 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.5788 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\WedDec2300:15:002020WedDec2300:15:002020\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\HF=-153.666992\\@ + + Total job time: 56354.99s(wall), 7746.03s(cpu) + Wed Dec 23 00:15:00 2020 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/cbutadiene_rect_sf_adc3.log b/output/cbutadiene/cbutadiene_rect_sf_adc3.log new file mode 100644 index 0000000..e28e23a --- /dev/null +++ b/output/cbutadiene/cbutadiene_rect_sf_adc3.log @@ -0,0 +1,1357 @@ + +Running Job 1 of 1 cbutadiene_rect_sf_adc3.inp +qchem cbutadiene_rect_sf_adc3.inp_31881.0 /mnt/beegfs/tmpdir/qchem31881/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_adc3.inp_31881.0 /mnt/beegfs/tmpdir/qchem31881/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Jan 5 10:56:26 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem31881// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-ADC3 +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(3) +BASIS = CC-PVTZ +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 3 +EE_SINGLETS = 3 +N_FROZEN_CORE = 0 +SF_STATES = 2 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7830000000 0.6715000000 -0.0000000000 + 2 C -0.7830000000 0.6715000000 0.0000000000 + 3 C -0.7830000000 -0.6715000000 0.0000000000 + 4 C 0.7830000000 -0.6715000000 -0.0000000000 + 5 H 1.5412388325 1.4321246597 -0.0000000000 + 6 H -1.5412388325 1.4321246597 0.0000000000 + 7 H -1.5412388325 -1.4321246597 0.0000000000 + 8 H 1.5412388325 -1.4321246597 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.88215601 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is cc-pVTZ + There are 64 shells and 200 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.566000 + C ( 3) 2.063009 1.343000 + C ( 4) 1.343000 2.063009 1.566000 + H ( 5) 1.074000 2.445534 3.134856 2.236104 + H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478 + H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249 + H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801 + H ( 7) + H ( 8) 3.082478 + + A cutoff of 1.0D-11 yielded 2048 shell pairs + There are 20278 function pairs + Smallest overlap matrix eigenvalue = 3.76E-05 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000145 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 10.376820 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -32.3473765355 4.70E-02 + 2 -96.5468690892 1.97E-01 + 3 -98.9259392322 1.94E-01 + 4 -98.8704852287 1.94E-01 + 5 -98.7924773034 1.94E-01 + 6 -136.8896365817 4.16E-02 + 7 -145.6617268318 3.90E-02 + 8 -153.1245853138 8.85E-03 + 9 -153.6421363421 1.73E-03 + 10 -153.6662068476 2.25E-04 + 11 -153.6668970928 7.89E-05 + 12 -153.6669864601 1.09E-05 + 13 -153.6669913963 2.32E-06 + 14 -153.6669918807 7.37E-07 + 15 -153.6669919480 2.01E-07 + 16 -153.6669919593 2.92E-08 + 17 -153.6669919610 1.33E-08 + 18 -153.6669919621 4.69E-09 Convergence criterion met + --------------------------------------- + = 2.0179 + SCF time: CPU 20.30 s wall 21.85 s + SCF energy in the final basis set = -153.66699196 + Total energy in the final basis set = -153.66699196 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.251 -11.250 -11.249 -11.249 -1.185 -0.947 -0.852 -0.718 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.705 -0.564 -0.563 -0.548 -0.461 -0.342 -0.240 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.161 0.166 0.168 0.177 0.179 0.262 0.297 0.316 + 5 Ag 1 Au 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u + 0.364 0.381 0.413 0.439 0.444 0.476 0.483 0.493 + 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u + 0.514 0.560 0.563 0.582 0.603 0.606 0.611 0.699 + 8 Ag 2 Au 7 B3u 9 Ag 6 B1g 8 B3u 7 B2u 3 B1u + 0.705 0.713 0.782 0.819 0.873 0.879 0.897 0.935 + 8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g + 1.043 1.061 1.074 1.099 1.123 1.164 1.166 1.178 + 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u + 1.200 1.219 1.256 1.303 1.308 1.347 1.382 1.405 + 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u + 1.448 1.504 1.504 1.506 1.520 1.522 1.529 1.610 + 4 Au 5 B2g 14 Ag 11 B1g 5 B3g 13 B3u 13 B2u 12 B1g + 1.651 1.746 1.817 1.819 1.851 1.851 1.945 2.034 + 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 14 B2u 6 B2g + 2.079 2.119 2.232 2.368 2.402 2.589 2.620 2.622 + 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 15 B1g 7 B1u + 2.628 2.667 2.682 2.735 2.780 2.810 2.812 2.872 + 18 Ag 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 9 B1u 17 B2u + 2.915 2.946 3.010 3.021 3.025 3.026 3.200 3.205 + 7 B2g 7 B3g 18 B2u 18 B3u 20 Ag 16 B1g 19 B2u 21 Ag + 3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357 + 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u + 3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496 + 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g + 3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791 + 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g + 3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922 + 24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au + 3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224 + 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u + 4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490 + 12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g + 4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776 + 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g + 4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194 + 14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag + 5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537 + 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g + 5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554 + 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag + 6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591 + 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u + 8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282 + 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u + 30.661 + 35 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.691 -0.554 -0.532 -0.449 -0.379 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au + 0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506 + 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g + 0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626 + 8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u + 0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907 + 2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g + 0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179 + 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au + 1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352 + 10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag + 1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536 + 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u + 1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893 + 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u + 1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601 + 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u + 2.629 2.639 2.648 2.697 2.719 2.752 2.793 2.827 + 15 B1g 18 Ag 7 B1u 8 B1u 6 Au 16 B2u 19 Ag 17 B3u + 2.835 2.878 2.944 2.969 3.027 3.030 3.031 3.039 + 9 B1u 17 B2u 7 B2g 7 B3g 18 B2u 20 Ag 18 B3u 16 B1g + 3.210 3.221 3.236 3.259 3.282 3.298 3.301 3.308 + 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u + 3.352 3.381 3.407 3.411 3.448 3.477 3.485 3.499 + 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au + 3.509 3.514 3.570 3.614 3.632 3.652 3.703 3.727 + 10 B2g 10 B3g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u + 3.782 3.799 3.811 3.818 3.860 3.881 3.896 3.917 + 9 Au 24 Ag 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g + 3.923 3.936 3.945 4.012 4.077 4.111 4.140 4.144 + 11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u + 4.180 4.228 4.241 4.282 4.290 4.298 4.298 4.332 + 14 B1u 25 B3u 12 B3g 26 Ag 11 Au 23 B1g 25 B2u 13 B3g + 4.339 4.503 4.507 4.521 4.630 4.655 4.685 4.759 + 13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag + 4.777 4.777 4.907 5.025 5.036 5.043 5.134 5.170 + 27 B3u 25 B1g 14 B3g 29 Ag 15 B1u 13 Au 27 B2u 28 B2u + 5.178 5.199 5.253 5.257 5.320 5.382 5.409 5.438 + 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au + 5.462 5.545 5.565 5.641 6.037 6.061 6.074 6.099 + 15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u + 6.426 6.558 6.677 6.688 7.150 7.343 8.009 8.071 + 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag + 8.156 8.600 8.727 8.804 8.881 9.885 10.059 11.942 + 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag + 15.262 20.287 30.665 + 35 B3u 35 B2u 35 B1g + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -153.6669919621 a.u. + Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.764576, 84.616264, 20.473372] + Total [a.u.]: 206.854213 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.6900445990 a.u. + Total energy: -154.3570365611 a.u. + Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.746554, 84.448512, 20.116544] + Total [a.u.]: 206.311610 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(3) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.0253256217 a.u. + Total energy: -154.3823621828 a.u. +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.709e-01 5.424e-01 0.1178 n n Guess. + 1 4 0 8.935e-02 1.344e-01 0.0048 n n + 2 6 0 2.789e-02 4.337e-02 -0.0051 n n + 3 8 0 8.381e-03 1.348e-02 -0.0062 n n + 4 10 0 2.426e-03 4.126e-03 -0.0063 n n + 5 4 0 9.444e-04 1.707e-03 -0.0063 n n Subspace collapsed. + 6 6 0 4.009e-04 7.349e-04 -0.0063 n n + 7 8 0 1.218e-04 2.159e-04 -0.0063 n n + 8 10 0 3.942e-05 6.137e-05 -0.0063 n n + 9 4 0 1.600e-05 2.435e-05 -0.0063 n n Subspace collapsed. + 10 6 0 7.983e-06 1.181e-05 -0.0063 n n + 11 8 0 2.868e-06 4.131e-06 -0.0063 n n + 12 10 0 9.873e-07 1.601e-06 -0.0063 n n + 13 4 2 3.784e-07 5.898e-07 -0.0063 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0063 a.u. (converged) + State 1: excitation energy = 0.0606 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.779e-01 5.361e-01 0.0696 n n Guess. + 1 4 0 1.112e-01 1.707e-01 -0.0489 n n + 2 6 0 3.988e-02 6.621e-02 -0.0586 n n + 3 8 0 1.565e-02 2.833e-02 -0.0597 n n + 4 10 0 5.271e-03 9.969e-03 -0.0598 n n + 5 4 0 2.014e-03 3.859e-03 -0.0598 n n Subspace collapsed. + 6 6 0 1.212e-03 2.384e-03 -0.0598 n n + 7 8 0 1.035e-03 2.067e-03 -0.0598 n n + 8 10 0 3.932e-04 7.857e-04 -0.0598 n n + 9 4 0 1.580e-04 3.158e-04 -0.0598 n n Subspace collapsed. + 10 6 0 1.252e-04 2.504e-04 -0.0598 n n + 11 8 0 7.663e-05 1.533e-04 -0.0598 n n + 12 10 1 3.773e-05 7.546e-05 -0.0598 y n + 13 4 1 1.553e-05 3.106e-05 -0.0598 y n Subspace collapsed. + 14 6 1 1.232e-05 2.463e-05 -0.0598 y n + 15 8 1 8.241e-06 1.648e-05 -0.0598 y n + 16 10 1 4.535e-06 9.070e-06 -0.0598 y n + 17 4 1 1.910e-06 3.819e-06 -0.0598 y n Subspace collapsed. + 18 6 1 1.539e-06 3.077e-06 -0.0598 y n + 19 8 1 1.019e-06 2.038e-06 -0.0598 y n + 20 10 1 5.052e-07 1.010e-06 -0.0598 y n + 21 4 2 2.166e-07 4.332e-07 -0.0598 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0598 a.u. (converged) + State 1: excitation energy = 0.0992 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.442e-01 5.784e-01 0.3247 n n Guess. + 1 4 0 1.324e-01 1.874e-01 0.2385 n n + 2 6 0 5.108e-02 7.560e-02 0.2172 n n + 3 8 0 2.658e-02 3.829e-02 0.2135 n n + 4 10 0 1.891e-02 2.931e-02 0.2123 n n + 5 4 0 1.093e-02 1.597e-02 0.2119 n n Subspace collapsed. + 6 6 0 1.903e-02 2.987e-02 0.2113 n n + 7 8 0 1.349e-02 2.129e-02 0.2106 n n + 8 10 0 7.062e-03 1.121e-02 0.2103 n n + 9 4 0 3.744e-03 5.830e-03 0.2103 n n Subspace collapsed. + 10 6 0 4.446e-03 6.761e-03 0.2102 n n + 11 8 0 2.757e-03 4.304e-03 0.2102 n n + 12 10 0 2.187e-03 3.537e-03 0.2102 n n + 13 4 0 1.496e-03 2.457e-03 0.2102 n n Subspace collapsed. + 14 6 0 1.839e-03 3.115e-03 0.2102 n n + 15 8 0 1.174e-03 2.067e-03 0.2102 n n + 16 10 0 1.296e-03 2.364e-03 0.2102 n n + 17 4 0 6.826e-04 1.246e-03 0.2102 n n Subspace collapsed. + 18 6 0 8.268e-04 1.519e-03 0.2102 n n + 19 8 0 5.641e-04 1.055e-03 0.2102 n n + 20 10 0 5.552e-04 1.056e-03 0.2102 n n + 21 4 0 3.362e-04 6.400e-04 0.2102 n n Subspace collapsed. + 22 6 0 4.715e-04 9.062e-04 0.2102 n n + 23 8 0 3.197e-04 6.215e-04 0.2102 n n + 24 10 0 3.696e-04 7.242e-04 0.2102 n n + 25 4 0 2.096e-04 4.108e-04 0.2102 n n Subspace collapsed. + 26 6 0 2.165e-04 4.252e-04 0.2102 n n + 27 8 0 1.527e-04 3.011e-04 0.2102 n n + 28 10 0 1.652e-04 3.266e-04 0.2102 n n + 29 4 0 1.093e-04 2.163e-04 0.2102 n n Subspace collapsed. + 30 6 0 1.531e-04 3.037e-04 0.2102 n n + 31 8 0 9.966e-05 1.982e-04 0.2102 n n + 32 10 0 1.292e-04 2.573e-04 0.2102 n n + 33 4 0 6.480e-05 1.291e-04 0.2102 n n Subspace collapsed. + 34 6 0 7.547e-05 1.504e-04 0.2102 n n + 35 8 0 4.803e-05 9.577e-05 0.2102 n n + 36 10 0 4.389e-05 8.757e-05 0.2102 n n + 37 4 0 3.377e-05 6.738e-05 0.2102 n n Subspace collapsed. + 38 6 0 4.434e-05 8.853e-05 0.2102 n n + 39 8 0 2.988e-05 5.969e-05 0.2102 n n + 40 10 0 3.581e-05 7.156e-05 0.2102 n n + 41 4 0 1.960e-05 3.916e-05 0.2102 n n Subspace collapsed. + 42 6 0 2.268e-05 4.533e-05 0.2102 n n + 43 8 1 1.245e-05 2.488e-05 0.2102 y n + 44 10 1 1.340e-05 2.678e-05 0.2102 y n + 45 4 1 9.349e-06 1.869e-05 0.2102 y n Subspace collapsed. + 46 6 1 1.351e-05 2.700e-05 0.2102 y n + 47 8 1 8.191e-06 1.638e-05 0.2102 y n + 48 10 1 1.086e-05 2.172e-05 0.2102 y n + 49 4 1 5.740e-06 1.148e-05 0.2102 y n Subspace collapsed. + 50 6 1 7.033e-06 1.406e-05 0.2102 y n + 51 8 1 3.340e-06 6.680e-06 0.2102 y n + 52 10 1 4.154e-06 8.307e-06 0.2102 y n + 53 4 1 2.509e-06 5.018e-06 0.2102 y n Subspace collapsed. + 54 6 1 4.041e-06 8.083e-06 0.2102 y n + 55 8 1 2.341e-06 4.681e-06 0.2102 y n + 56 10 1 3.244e-06 6.488e-06 0.2102 y n + 57 4 1 1.587e-06 3.175e-06 0.2102 y n Subspace collapsed. + 58 6 1 2.030e-06 4.060e-06 0.2102 y n + 59 8 1 8.889e-07 1.778e-06 0.2102 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2102 a.u. (converged) + State 1: excitation energy = 0.2174 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.810e-01 4.095e-01 0.2932 n n Guess. + 1 4 0 8.906e-02 1.301e-01 0.2045 n n + 2 6 0 3.595e-02 5.742e-02 0.1948 n n + 3 8 0 1.697e-02 2.817e-02 0.1932 n n + 4 10 0 7.668e-02 1.531e-01 0.1929 n n + 5 4 0 6.325e-02 1.264e-01 0.1929 n n Subspace collapsed. + 6 6 0 7.693e-02 1.537e-01 0.1928 n n + 7 8 0 2.629e-02 5.230e-02 0.1927 n n + 8 10 0 1.093e-02 2.170e-02 0.1927 n n + 9 4 0 5.835e-03 1.157e-02 0.1927 n n Subspace collapsed. + 10 6 0 3.272e-03 6.483e-03 0.1927 n n + 11 8 0 1.644e-03 3.263e-03 0.1927 n n + 12 10 0 8.105e-04 1.608e-03 0.1927 n n + 13 4 0 3.645e-04 7.232e-04 0.1927 n n Subspace collapsed. + 14 6 0 2.685e-04 5.321e-04 0.1927 n n + 15 8 0 1.328e-04 2.635e-04 0.1927 n n + 16 10 0 8.114e-05 1.611e-04 0.1927 n n + 17 4 0 3.864e-05 7.673e-05 0.1927 n n Subspace collapsed. + 18 6 0 2.167e-05 4.303e-05 0.1927 n n + 19 8 0 1.107e-05 2.200e-05 0.1927 n n + 20 10 0 7.890e-06 1.569e-05 0.1927 n n + 21 4 1 3.576e-06 7.100e-06 0.1927 y n Subspace collapsed. + 22 6 1 2.693e-06 5.349e-06 0.1927 y n + 23 8 1 1.199e-06 2.383e-06 0.1927 y n + 24 10 1 8.484e-07 1.687e-06 0.1927 y n + 25 4 2 3.743e-07 7.445e-07 0.1927 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1927 a.u. (converged) + State 1: excitation energy = 0.1998 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep Au ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.495e-01 5.694e-01 0.3012 n n Guess. + 1 4 0 1.598e-01 2.329e-01 0.2082 n n + 2 6 0 6.621e-02 1.090e-01 0.1640 n n + 3 8 0 3.771e-02 5.769e-02 0.1544 n n + 4 10 0 2.705e-02 4.359e-02 0.1514 n n + 5 4 0 1.200e-02 1.852e-02 0.1506 n n Subspace collapsed. + 6 6 0 1.799e-02 3.064e-02 0.1500 n n + 7 8 0 1.381e-02 2.591e-02 0.1496 n n + 8 10 0 7.330e-03 1.411e-02 0.1495 n n + 9 4 0 4.003e-03 7.664e-03 0.1495 n n Subspace collapsed. + 10 6 0 3.849e-03 7.456e-03 0.1495 n n + 11 8 0 4.113e-03 8.132e-03 0.1495 n n + 12 10 0 1.171e-02 2.339e-02 0.1495 n n + 13 4 0 5.089e-03 1.017e-02 0.1495 n n Subspace collapsed. + 14 6 0 5.532e-03 1.105e-02 0.1495 n n + 15 8 0 5.842e-03 1.168e-02 0.1495 n n + 16 10 0 1.090e-02 2.179e-02 0.1495 n n + 17 4 0 5.684e-03 1.137e-02 0.1495 n n Subspace collapsed. + 18 6 0 6.431e-03 1.286e-02 0.1495 n n + 19 8 0 6.353e-03 1.271e-02 0.1495 n n + 20 10 0 9.503e-03 1.901e-02 0.1495 n n + 21 4 0 4.699e-03 9.398e-03 0.1495 n n Subspace collapsed. + 22 6 0 5.983e-03 1.197e-02 0.1495 n n + 23 8 0 5.375e-03 1.075e-02 0.1495 n n + 24 10 0 7.978e-03 1.596e-02 0.1495 n n + 25 4 0 4.516e-03 9.031e-03 0.1495 n n Subspace collapsed. + 26 6 0 5.314e-03 1.063e-02 0.1495 n n + 27 8 0 4.051e-03 8.103e-03 0.1495 n n + 28 10 0 5.334e-03 1.067e-02 0.1495 n n + 29 4 0 3.474e-03 6.948e-03 0.1495 n n Subspace collapsed. + 30 6 0 4.566e-03 9.132e-03 0.1495 n n + 31 8 0 3.307e-03 6.614e-03 0.1495 n n + 32 10 0 4.484e-03 8.968e-03 0.1495 n n + 33 4 0 2.759e-03 5.518e-03 0.1495 n n Subspace collapsed. + 34 6 0 3.613e-03 7.225e-03 0.1495 n n + 35 8 1 2.658e-03 5.316e-03 0.1495 y n + 36 10 1 2.943e-03 5.886e-03 0.1495 y n + 37 4 1 1.979e-03 3.958e-03 0.1495 y n Subspace collapsed. + 38 6 1 2.775e-03 5.550e-03 0.1495 y n + 39 8 1 1.916e-03 3.833e-03 0.1495 y n + 40 10 1 2.438e-03 4.875e-03 0.1495 y n + 41 4 1 1.543e-03 3.086e-03 0.1495 y n Subspace collapsed. + 42 6 1 1.973e-03 3.946e-03 0.1495 y n + 43 8 1 1.557e-03 3.113e-03 0.1495 y n + 44 10 1 1.722e-03 3.443e-03 0.1495 y n + 45 4 1 1.100e-03 2.199e-03 0.1495 y n Subspace collapsed. + 46 6 1 1.470e-03 2.939e-03 0.1495 y n + 47 8 1 1.039e-03 2.077e-03 0.1495 y n + 48 10 1 1.397e-03 2.794e-03 0.1495 y n + 49 4 1 8.408e-04 1.682e-03 0.1495 y n Subspace collapsed. + 50 6 1 1.037e-03 2.074e-03 0.1495 y n + 51 8 1 8.108e-04 1.622e-03 0.1495 y n + 52 10 1 9.700e-04 1.940e-03 0.1495 y n + 53 4 1 5.866e-04 1.173e-03 0.1495 y n Subspace collapsed. + 54 6 1 7.898e-04 1.580e-03 0.1495 y n + 55 8 1 5.390e-04 1.078e-03 0.1495 y n + 56 10 1 8.050e-04 1.610e-03 0.1495 y n + 57 4 1 4.625e-04 9.250e-04 0.1495 y n Subspace collapsed. + 58 6 1 5.843e-04 1.169e-03 0.1495 y n + 59 8 1 4.054e-04 8.108e-04 0.1495 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1495 a.u. (converged) + State 1: excitation energy = 0.1701 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.328e-01 5.474e-01 0.3124 n n Guess. + 1 4 0 1.537e-01 2.769e-01 0.2251 n n + 2 6 0 5.428e-02 9.742e-02 0.2142 n n + 3 8 0 2.556e-02 4.431e-02 0.2121 n n + 4 10 0 1.404e-02 2.452e-02 0.2115 n n + 5 4 0 9.161e-03 1.659e-02 0.2114 n n Subspace collapsed. + 6 6 0 1.435e-02 2.588e-02 0.2112 n n + 7 8 0 9.393e-03 1.584e-02 0.2110 n n + 8 10 0 7.313e-03 1.179e-02 0.2108 n n + 9 4 0 4.627e-03 7.351e-03 0.2107 n n Subspace collapsed. + 10 6 0 3.683e-03 5.388e-03 0.2107 n n + 11 8 0 2.300e-03 3.529e-03 0.2107 n n + 12 10 0 2.583e-03 4.065e-03 0.2107 n n + 13 4 0 1.837e-03 3.022e-03 0.2107 n n Subspace collapsed. + 14 6 0 2.447e-03 4.086e-03 0.2106 n n + 15 8 0 2.118e-03 3.752e-03 0.2106 n n + 16 10 0 2.779e-03 5.113e-03 0.2106 n n + 17 4 0 1.409e-03 2.601e-03 0.2106 n n Subspace collapsed. + 18 6 0 1.526e-03 2.823e-03 0.2106 n n + 19 8 0 1.029e-03 1.936e-03 0.2106 n n + 20 10 0 1.601e-03 3.062e-03 0.2106 n n + 21 4 0 8.263e-04 1.584e-03 0.2106 n n Subspace collapsed. + 22 6 0 1.267e-03 2.443e-03 0.2106 n n + 23 8 0 1.176e-03 2.298e-03 0.2106 n n + 24 10 0 1.735e-03 3.428e-03 0.2106 n n + 25 4 0 8.694e-04 1.717e-03 0.2106 n n Subspace collapsed. + 26 6 0 9.767e-04 1.930e-03 0.2106 n n + 27 8 0 6.012e-04 1.191e-03 0.2106 n n + 28 10 0 9.956e-04 1.978e-03 0.2106 n n + 29 4 0 5.224e-04 1.038e-03 0.2106 n n Subspace collapsed. + 30 6 0 7.845e-04 1.560e-03 0.2106 n n + 31 8 0 6.969e-04 1.389e-03 0.2106 n n + 32 10 0 1.064e-03 2.124e-03 0.2106 n n + 33 4 0 5.677e-04 1.133e-03 0.2106 n n Subspace collapsed. + 34 6 0 6.063e-04 1.210e-03 0.2106 n n + 35 8 0 3.811e-04 7.611e-04 0.2106 n n + 36 10 0 5.844e-04 1.167e-03 0.2106 n n + 37 4 0 3.302e-04 6.597e-04 0.2106 n n Subspace collapsed. + 38 6 0 4.901e-04 9.793e-04 0.2106 n n + 39 8 0 4.420e-04 8.836e-04 0.2106 n n + 40 10 0 6.574e-04 1.314e-03 0.2106 n n + 41 4 0 3.736e-04 7.470e-04 0.2106 n n Subspace collapsed. + 42 6 0 3.834e-04 7.666e-04 0.2106 n n + 43 8 0 2.416e-04 4.830e-04 0.2106 n n + 44 10 0 3.601e-04 7.201e-04 0.2106 n n + 45 4 0 2.087e-04 4.173e-04 0.2106 n n Subspace collapsed. + 46 6 0 3.285e-04 6.570e-04 0.2106 n n + 47 8 0 2.969e-04 5.936e-04 0.2106 n n + 48 10 0 4.204e-04 8.408e-04 0.2106 n n + 49 4 0 2.526e-04 5.052e-04 0.2106 n n Subspace collapsed. + 50 6 0 2.578e-04 5.156e-04 0.2106 n n + 51 8 0 1.492e-04 2.983e-04 0.2106 n n + 52 10 0 2.405e-04 4.810e-04 0.2106 n n + 53 4 0 1.320e-04 2.639e-04 0.2106 n n Subspace collapsed. + 54 6 0 2.261e-04 4.522e-04 0.2106 n n + 55 8 0 2.055e-04 4.111e-04 0.2106 n n + 56 10 0 2.754e-04 5.508e-04 0.2106 n n + 57 4 0 1.740e-04 3.480e-04 0.2106 n n Subspace collapsed. + 58 6 0 1.776e-04 3.552e-04 0.2106 n n + 59 8 1 9.270e-05 1.854e-04 0.2106 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2106 a.u. (converged) + State 1: excitation energy = 0.2166 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.647e-01 5.430e-01 0.3752 n n Guess. + 1 4 0 2.421e-01 3.936e-01 0.3483 n n + 2 6 0 1.539e-01 2.329e-01 0.2424 n n + 3 8 0 6.649e-02 1.100e-01 0.1833 n n + 4 10 0 3.185e-02 4.995e-02 0.1742 n n + 5 4 0 1.365e-02 2.220e-02 0.1732 n n Subspace collapsed. + 6 6 0 1.484e-02 2.888e-02 0.1730 n n + 7 8 0 1.021e-02 2.021e-02 0.1729 n n + 8 10 0 5.986e-03 1.187e-02 0.1729 n n + 9 4 0 4.961e-03 9.898e-03 0.1729 n n Subspace collapsed. + 10 6 0 4.497e-03 8.984e-03 0.1729 n n + 11 8 0 2.596e-03 5.189e-03 0.1729 n n + 12 10 0 2.062e-03 4.123e-03 0.1729 n n + 13 4 0 1.128e-03 2.255e-03 0.1729 n n Subspace collapsed. + 14 6 0 1.307e-03 2.614e-03 0.1729 n n + 15 8 0 9.301e-04 1.860e-03 0.1729 n n + 16 10 0 6.783e-04 1.357e-03 0.1729 n n + 17 4 0 5.014e-04 1.003e-03 0.1729 n n Subspace collapsed. + 18 6 0 4.373e-04 8.746e-04 0.1729 n n + 19 8 1 2.547e-04 5.093e-04 0.1729 y n + 20 10 1 2.300e-04 4.601e-04 0.1729 y n + 21 4 1 1.311e-04 2.622e-04 0.1729 y n Subspace collapsed. + 22 6 1 1.378e-04 2.757e-04 0.1729 y n + 23 8 1 9.783e-05 1.957e-04 0.1729 y n + 24 10 1 8.437e-05 1.687e-04 0.1729 y n + 25 4 1 5.396e-05 1.079e-04 0.1729 y n Subspace collapsed. + 26 6 1 4.753e-05 9.506e-05 0.1729 y n + 27 8 1 2.953e-05 5.906e-05 0.1729 y n + 28 10 1 2.511e-05 5.022e-05 0.1729 y n + 29 4 1 1.536e-05 3.072e-05 0.1729 y n Subspace collapsed. + 30 6 1 1.445e-05 2.889e-05 0.1729 y n + 31 8 1 1.008e-05 2.017e-05 0.1729 y n + 32 10 1 1.025e-05 2.050e-05 0.1729 y n + 33 4 1 5.498e-06 1.100e-05 0.1729 y n Subspace collapsed. + 34 6 1 4.842e-06 9.684e-06 0.1729 y n + 35 8 1 3.290e-06 6.581e-06 0.1729 y n + 36 10 1 2.504e-06 5.008e-06 0.1729 y n + 37 4 1 1.643e-06 3.285e-06 0.1729 y n Subspace collapsed. + 38 6 1 1.427e-06 2.853e-06 0.1729 y n + 39 7 1 1.021e-06 2.043e-06 0.1729 y n + 40 8 1 1.094e-06 2.187e-06 0.1729 y n + 41 9 1 5.512e-07 1.102e-06 0.1729 y n + 42 10 2 2.321e-07 4.641e-07 0.1729 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1729 a.u. (converged) + State 1: excitation energy = 0.2745 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.694e-01 5.522e-01 0.2955 n n Guess. + 1 4 0 2.113e-01 3.236e-01 0.2244 n n + 2 6 0 1.315e-01 2.154e-01 0.1257 n n + 3 8 0 5.971e-02 1.017e-01 0.1052 n n + 4 10 0 3.350e-02 6.236e-02 0.1020 n n + 5 4 0 1.193e-02 2.224e-02 0.1017 n n Subspace collapsed. + 6 6 0 1.556e-02 3.069e-02 0.1016 n n + 7 8 0 2.067e-02 4.130e-02 0.1016 n n + 8 10 0 2.442e-02 4.883e-02 0.1016 n n + 9 4 0 1.399e-02 2.798e-02 0.1016 n n Subspace collapsed. + 10 6 0 7.043e-03 1.409e-02 0.1016 n n + 11 8 0 4.565e-03 9.129e-03 0.1016 n n + 12 10 0 4.397e-03 8.795e-03 0.1016 n n + 13 4 0 3.353e-03 6.706e-03 0.1016 n n Subspace collapsed. + 14 6 0 3.942e-03 7.885e-03 0.1016 n n + 15 8 0 3.515e-03 7.030e-03 0.1016 n n + 16 10 0 3.316e-03 6.633e-03 0.1016 n n + 17 4 1 1.729e-03 3.457e-03 0.1016 y n Subspace collapsed. + 18 6 1 1.001e-03 2.001e-03 0.1016 y n + 19 8 1 8.706e-04 1.741e-03 0.1016 y n + 20 10 1 4.877e-04 9.753e-04 0.1016 y n + 21 4 1 5.992e-04 1.198e-03 0.1016 y n Subspace collapsed. + 22 6 1 5.279e-04 1.056e-03 0.1016 y n + 23 8 1 5.017e-04 1.003e-03 0.1016 y n + 24 10 1 4.399e-04 8.798e-04 0.1016 y n + 25 4 1 2.023e-04 4.045e-04 0.1016 y n Subspace collapsed. + 26 6 1 1.364e-04 2.728e-04 0.1016 y n + 27 8 1 1.065e-04 2.130e-04 0.1016 y n + 28 10 1 5.790e-05 1.158e-04 0.1016 y n + 29 4 1 6.763e-05 1.353e-04 0.1016 y n Subspace collapsed. + 30 6 1 6.106e-05 1.221e-04 0.1016 y n + 31 8 1 6.242e-05 1.248e-04 0.1016 y n + 32 10 1 5.339e-05 1.068e-04 0.1016 y n + 33 4 1 2.215e-05 4.430e-05 0.1016 y n Subspace collapsed. + 34 6 1 1.548e-05 3.096e-05 0.1016 y n + 35 7 1 1.094e-05 2.188e-05 0.1016 y n + 36 8 1 5.807e-06 1.161e-05 0.1016 y n + 37 9 1 1.039e-05 2.078e-05 0.1016 y n + 38 10 1 6.480e-06 1.296e-05 0.1016 y n + 39 3 1 3.171e-06 6.341e-06 0.1016 y n Subspace collapsed. + 40 4 1 2.262e-06 4.525e-06 0.1016 y n + 41 5 1 1.696e-06 3.391e-06 0.1016 y n + 42 6 1 1.248e-06 2.496e-06 0.1016 y n + 43 7 1 1.396e-06 2.792e-06 0.1016 y n + 44 8 1 1.096e-06 2.193e-06 0.1016 y n + 45 9 1 8.673e-07 1.735e-06 0.1016 y n + 46 10 1 5.206e-07 1.041e-06 0.1016 y n + 47 3 2 2.532e-07 5.064e-07 0.1016 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1016 a.u. (converged) + State 1: excitation energy = 0.1966 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 2.15568e-11 + + Total energy: -154.4421739536 a.u. + Excitation energy: -1.627561 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9353, V2^2 = 0.0647 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B 0.9270 + 1 (B2g) A 1 (B3g) B 0.1794 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 4.74114e-07 + + Total energy: -154.3887101801 a.u. + Excitation energy: -0.172738 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9227, V2^2 = 0.0773 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B -0.6649 + 1 (B3g) A 1 (B3g) B -0.6625 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 5.89825e-07 + + Total energy: -154.3217629145 a.u. + Excitation energy: 1.648990 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9245, V2^2 = 0.0755 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B -0.6726 + 1 (B3g) A 1 (B3g) B 0.6708 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 4.33250e-07 + + Total energy: -154.2831295879 a.u. + Excitation energy: 2.700256 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8662, V2^2 = 0.1338 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B -0.8888 + 1 (B2g) A 2 (B3g) B 0.1824 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 4.85050e-13 + + Total energy: -154.2807637893 a.u. + Excitation energy: 2.764633 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3504, V2^2 = 0.6496 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (Au ) B 0.4112 + 1 (B1u) A 1 (B2g) B 0.3789 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 6 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 9.67146e-10 + + Total energy: -154.2328634092 a.u. + Excitation energy: 4.068069 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8171, V2^2 = 0.1829 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B2g) B -0.8611 + 1 (B3g) A 3 (B2u) B 1 (B2g) B 1 (B3g) B 0.1557 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 7 (Au) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 8.10849e-04 + + Total energy: -154.2122475398 a.u. + Excitation energy: 4.629055 eV + + + + V1^2 = 0.0972, V2^2 = 0.9028 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 3 (B2u) B 1 (B2g) B 1 (B3g) B -0.3783 + 3 (B2u) A 1 (B2g) B -0.2516 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 8 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 5.82955e-13 + + Total energy: -154.2094230965 a.u. + Excitation energy: 4.705912 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3668, V2^2 = 0.6332 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (Au ) B 0.4034 + 1 (B1u) A 1 (B3g) B 0.4021 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 9 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2g R^2 = 7.91410e-08 + + Total energy: -154.1896647089 a.u. + Excitation energy: 5.243565 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8996, V2^2 = 0.1004 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 5 (Ag ) B 0.9211 + 1 (B3g) A 9 (Ag ) B 0.1276 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 10 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 5.06385e-07 + + Total energy: -154.1857524502 a.u. + Excitation energy: 5.350023 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5839, V2^2 = 0.4161 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (Au ) B -0.5567 + 1 (B1u) A 1 (B2g) B -0.4718 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 11 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2g R^2 = 7.44489e-07 + + Total energy: -154.1825191559 a.u. + Excitation energy: 5.438005 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0218, V2^2 = 0.9782 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) A 5 (Ag ) A 1 (B2g) B 0.4563 + 1 (B3g) A 5 (Ag ) B -0.1412 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 12 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 1.13511e-08 + + Total energy: -154.1721847760 a.u. + Excitation energy: 5.719218 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.7133, V2^2 = 0.2867 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 4 (Ag ) A 1 (B2g) B 0.8136 + 1 (B3g) A 4 (Ag ) B 1 (B2g) B 1 (B3g) B -0.2035 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 13 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 7.60108e-07 + + Total energy: -154.1717363404 a.u. + Excitation energy: 5.731421 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8073, V2^2 = 0.1927 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 4 (B2u) B 0.8598 + 1 (B3g) A 5 (B2u) B -0.1863 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 14 (B1u) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Au R^2 = 1.85396e-04 + + Total energy: -154.1657572308 a.u. + Excitation energy: 5.894121 eV + + + + V1^2 = 0.6890, V2^2 = 0.3110 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B3g) B -0.6918 + 3 (B3u) A 1 (B2g) B -0.3758 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 15 (B2g) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 1.77776e-06 + + Total energy: -154.1649625525 a.u. + Excitation energy: 5.915745 eV + + + + V1^2 = 0.8182, V2^2 = 0.1818 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 3 (B1g) B -0.8398 + 1 (B3g) A 5 (B1g) B -0.2255 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 16 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3u R^2 = 4.64129e-07 + + Total energy: -154.1078910978 a.u. + Excitation energy: 7.468738 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5634, V2^2 = 0.4366 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (Au ) B -0.5540 + 1 (B1u) A 1 (B3g) B -0.4310 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 14505.93 s wall 90610.37 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.251 -11.250 -11.249 -11.249 -1.185 -0.947 -0.852 -0.718 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.705 -0.564 -0.563 -0.548 -0.461 -0.342 -0.240 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.161 0.166 0.168 0.177 0.179 0.262 0.297 0.316 + 5 Ag 1 Au 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u + 0.364 0.381 0.413 0.439 0.444 0.476 0.483 0.493 + 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u + 0.514 0.560 0.563 0.582 0.603 0.606 0.611 0.699 + 8 Ag 2 Au 7 B3u 9 Ag 6 B1g 8 B3u 7 B2u 3 B1u + 0.705 0.713 0.782 0.819 0.873 0.879 0.897 0.935 + 8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g + 1.043 1.061 1.074 1.099 1.123 1.164 1.166 1.178 + 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u + 1.200 1.219 1.256 1.303 1.308 1.347 1.382 1.405 + 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u + 1.448 1.504 1.504 1.506 1.520 1.522 1.529 1.610 + 4 Au 5 B2g 14 Ag 11 B1g 5 B3g 13 B3u 13 B2u 12 B1g + 1.651 1.746 1.817 1.819 1.851 1.851 1.945 2.034 + 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 14 B2u 6 B2g + 2.079 2.119 2.232 2.368 2.402 2.589 2.620 2.622 + 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 15 B1g 7 B1u + 2.628 2.667 2.682 2.735 2.780 2.810 2.812 2.872 + 18 Ag 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 9 B1u 17 B2u + 2.915 2.946 3.010 3.021 3.025 3.026 3.200 3.205 + 7 B2g 7 B3g 18 B2u 18 B3u 20 Ag 16 B1g 19 B2u 21 Ag + 3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357 + 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u + 3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496 + 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g + 3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791 + 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g + 3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922 + 24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au + 3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224 + 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u + 4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490 + 12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g + 4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776 + 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g + 4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194 + 14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag + 5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537 + 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g + 5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554 + 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag + 6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591 + 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u + 8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282 + 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u + 30.661 + 35 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.691 -0.554 -0.532 -0.449 -0.379 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au + 0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506 + 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g + 0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626 + 8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u + 0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907 + 2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g + 0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179 + 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au + 1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352 + 10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag + 1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536 + 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u + 1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893 + 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u + 1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601 + 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u + 2.629 2.639 2.648 2.697 2.719 2.752 2.793 2.827 + 15 B1g 18 Ag 7 B1u 8 B1u 6 Au 16 B2u 19 Ag 17 B3u + 2.835 2.878 2.944 2.969 3.027 3.030 3.031 3.039 + 9 B1u 17 B2u 7 B2g 7 B3g 18 B2u 20 Ag 18 B3u 16 B1g + 3.210 3.221 3.236 3.259 3.282 3.298 3.301 3.308 + 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u + 3.352 3.381 3.407 3.411 3.448 3.477 3.485 3.499 + 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au + 3.509 3.514 3.570 3.614 3.632 3.652 3.703 3.727 + 10 B2g 10 B3g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u + 3.782 3.799 3.811 3.818 3.860 3.881 3.896 3.917 + 9 Au 24 Ag 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g + 3.923 3.936 3.945 4.012 4.077 4.111 4.140 4.144 + 11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u + 4.180 4.228 4.241 4.282 4.290 4.298 4.298 4.332 + 14 B1u 25 B3u 12 B3g 26 Ag 11 Au 23 B1g 25 B2u 13 B3g + 4.339 4.503 4.507 4.521 4.630 4.655 4.685 4.759 + 13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag + 4.777 4.777 4.907 5.025 5.036 5.043 5.134 5.170 + 27 B3u 25 B1g 14 B3g 29 Ag 15 B1u 13 Au 27 B2u 28 B2u + 5.178 5.199 5.253 5.257 5.320 5.382 5.409 5.438 + 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au + 5.462 5.545 5.565 5.641 6.037 6.061 6.074 6.099 + 15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u + 6.426 6.558 6.677 6.688 7.150 7.343 8.009 8.071 + 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag + 8.156 8.600 8.727 8.804 8.881 9.885 10.059 11.942 + 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag + 15.262 20.287 30.665 + 35 B3u 35 B2u 35 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.211034 0.532364 + 2 C -0.211034 0.532364 + 3 C -0.211034 0.532364 + 4 C -0.211034 0.532364 + 5 H 0.211034 -0.032364 + 6 H 0.211034 -0.032364 + 7 H 0.211034 -0.032364 + 8 H 0.211034 -0.032364 + -------------------------------------------------------- + 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 -20.5634 XY -0.0000 YY -22.4269 + XZ -0.0000 YZ -0.0000 ZZ -27.5374 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY -0.0000 + YYY 0.0000 XXZ 0.0000 XYZ 0.0000 + YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -132.2124 XXXY -0.0000 XXYY -31.4421 + XYYY -0.0000 YYYY -113.1052 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -31.9476 XYZZ 0.0000 YYZZ -28.5859 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.5788 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\WedJan612:07:012021WedJan612:07:012021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\HF=-153.666992\\@ + + Total job time: 90634.32s(wall), 14527.41s(cpu) + Wed Jan 6 12:07:01 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/cbutadiene_square_sf_adc2.log b/output/cbutadiene/cbutadiene_square_sf_adc2.log new file mode 100644 index 0000000..d28244d --- /dev/null +++ b/output/cbutadiene/cbutadiene_square_sf_adc2.log @@ -0,0 +1,1318 @@ + +Running Job 1 of 1 cbutadiene_square_sf_adc2.inp +qchem cbutadiene_square_sf_adc2.inp_36049.0 /mnt/beegfs/tmpdir/qchem36049/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_adc2.inp_36049.0 /mnt/beegfs/tmpdir/qchem36049/ + 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 Dec 15 09:39:14 2020 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem36049// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-ADC2 +$end + +$molecule +0 3 +C +C 1 cc +C 2 cc 1 ccc +C 3 cc 2 ccc 1 dihc +H 1 hc 2 hcc 3 dihh +H 2 hc 3 hcc 4 dihh +H 3 hc 4 hcc 1 dihh +H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2) +BASIS = CC-PVTZ +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 3 +EE_SINGLETS = 3 +N_FROZEN_CORE = 0 +SF_STATES = 2 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0175266581 -0.0000000000 -0.0000000000 + 2 C -0.0000000000 1.0175266581 0.0000000000 + 3 C -1.0175266581 0.0000000000 0.0000000000 + 4 C -0.0000000000 -1.0175266581 -0.0000000000 + 5 H 2.0905266581 -0.0000000000 -0.0000000000 + 6 H -0.0000000000 2.0905266581 -0.0000000000 + 7 H -2.0905266581 -0.0000000000 0.0000000000 + 8 H 0.0000000000 -2.0905266581 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.49319151 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is cc-pVTZ + There are 64 shells and 200 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.439000 + C ( 3) 2.035053 1.439000 + C ( 4) 1.439000 2.035053 1.439000 + H ( 5) 1.073000 2.325008 3.108053 2.325008 + H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 + H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 + H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 + H ( 7) + H ( 8) 2.956451 + + A cutoff of 1.0D-11 yielded 2048 shell pairs + There are 20278 function pairs + Smallest overlap matrix eigenvalue = 3.56E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 10.376820 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -32.2778287546 4.66E-02 + 2 -98.0509551843 1.29E-01 + 3 -103.5055709772 1.23E-01 + 4 -103.6380244370 1.23E-01 + 5 -103.6118979944 1.23E-01 + 6 -103.5764953164 1.23E-01 + 7 -103.5618163860 1.23E-01 + 8 -103.5701634681 1.23E-01 + 9 -103.6151767669 1.23E-01 + 10 -139.3038504835 4.03E-02 + 11 -148.4507452223 3.08E-02 + 12 -153.4106749383 6.56E-03 + 13 -153.6814538298 1.93E-03 + 14 -153.7033688819 3.30E-04 + 15 -153.7049555453 8.08E-05 + 16 -153.7052979512 2.45E-05 + 17 -153.7054247359 9.70E-06 + 18 -153.7054702252 4.00E-06 + 19 -153.7054802701 6.47E-07 + 20 -153.7054804596 1.97E-07 + 21 -153.7054804823 5.49E-08 + 22 -153.7054804865 1.36E-08 + 23 -153.7054804871 4.29E-09 Convergence criterion met + --------------------------------------- + = 2.0174 + SCF time: CPU 37.26 s wall 49.73 s + SCF energy in the final basis set = -153.70548049 + Total energy in the final basis set = -153.70548049 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297 + 6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 8 Ag 5 B3u 5 B2u + 0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488 + 2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 6 B3u 6 B2u 9 Ag + 0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645 + 10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u + 0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936 + 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag + 1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198 + 14 Ag 15 Ag 16 Ag 5 B1g 10 B2u 10 B3u 6 B1u 4 B2g + 1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380 + 4 B3g 7 B1u 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u 7 B1g + 1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611 + 2 Au 17 Ag 18 Ag 5 B2g 5 B3g 13 B3u 13 B2u 19 Ag + 1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079 + 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u 14 B3u 6 B2g + 2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663 + 6 B3g 22 Ag 9 B1g 15 B3u 15 B2u 23 Ag 24 Ag 3 Au + 2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846 + 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g 17 B3u 17 B2u + 2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205 + 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g 12 B1g 26 Ag + 3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387 + 19 B3u 19 B2u 27 Ag 8 B2g 8 B3g 13 B1u 4 Au 9 B2g + 3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483 + 9 B3g 14 B1u 20 B3u 20 B2u 28 Ag 5 Au 10 B3g 10 B2g + 3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808 + 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au 22 B3u 22 B2u + 3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920 + 15 B1u 14 B1g 11 B3g 11 B2g 31 Ag 23 B2u 23 B3u 16 B1u + 3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168 + 32 Ag 7 Au 24 B3u 24 B2u 15 B1g 12 B2g 12 B3g 17 B1u + 4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500 + 25 B3u 25 B2u 18 B1u 16 B1g 33 Ag 13 B2g 13 B3g 34 Ag + 4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775 + 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g 17 B1g 36 Ag + 4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173 + 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag 28 B3u 28 B2u + 5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483 + 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u 29 B3u 29 B2u + 5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687 + 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag 42 Ag 21 B1g + 6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396 + 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag 33 B3u 33 B2u + 8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612 + 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag 35 B3u 35 B2u + 30.833 + 48 Ag + + Beta MOs, Unrestricted + -- Occupied -- +-11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.688 -0.534 -0.505 -0.505 -0.383 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305 + 1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u + 0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509 + 5 B2u 8 Ag 2 B1g 3 B1u 3 B1g 6 B3u 6 B2u 9 Ag + 0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636 + 10 Ag 2 B2g 2 B3g 11 Ag 7 B3u 7 B2u 12 Ag 4 B1u + 0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919 + 8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g + 0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172 + 3 B3g 13 Ag 14 Ag 15 Ag 5 B1g 16 Ag 10 B2u 10 B3u + 1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371 + 6 B1u 7 B1u 4 B2g 4 B3g 11 B3u 11 B2u 6 B1g 12 B3u + 1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543 + 12 B2u 7 B1g 2 Au 17 Ag 18 Ag 13 B3u 13 B2u 5 B2g + 1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906 + 5 B3g 19 Ag 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u + 1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636 + 14 B3u 22 Ag 6 B2g 6 B3g 9 B1g 15 B3u 15 B2u 23 Ag + 2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810 + 24 Ag 3 Au 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g + 2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109 + 17 B3u 17 B2u 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g + 3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344 + 12 B1g 19 B3u 19 B2u 26 Ag 27 Ag 8 B2g 8 B3g 13 B1u + 3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491 + 4 Au 9 B2g 9 B3g 14 B1u 28 Ag 20 B3u 20 B2u 5 Au + 3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809 + 10 B3g 10 B2g 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au + 3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917 + 22 B3u 22 B2u 14 B1g 15 B1u 31 Ag 11 B3g 11 B2g 23 B2u + 3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169 + 23 B3u 16 B1u 32 Ag 24 B3u 24 B2u 7 Au 15 B1g 17 B1u + 4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337 + 12 B2g 12 B3g 25 B3u 25 B2u 16 B1g 18 B1u 33 Ag 13 B2g + 4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706 + 13 B3g 34 Ag 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g + 4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158 + 17 B1g 36 Ag 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag + 5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484 + 28 B3u 28 B2u 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u + 5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121 + 29 B3u 29 B2u 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag + 6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211 + 42 Ag 21 B1g 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag + 8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984 + 33 B3u 33 B2u 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag + 17.617 17.617 30.836 + 35 B3u 35 B2u 48 Ag + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -153.7054804871 a.u. + Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 91.590122, 91.590121, 20.380120] + Total [a.u.]: 203.560363 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.6857081472 a.u. + Total energy: -154.3911886343 a.u. + Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 91.514834, 91.514833, 20.065492] + Total [a.u.]: 203.095159 +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.893e-01 5.572e-01 0.1293 n n Guess. + 1 4 0 8.487e-02 1.410e-01 0.0068 n n + 2 6 0 2.466e-02 4.091e-02 -0.0007 n n + 3 8 0 5.266e-03 9.325e-03 -0.0016 n n + 4 10 0 8.712e-04 1.441e-03 -0.0016 n n + 5 4 0 3.985e-04 7.154e-04 -0.0016 n n Subspace collapsed. + 6 6 0 1.145e-04 2.067e-04 -0.0016 n n + 7 8 0 3.737e-05 6.764e-05 -0.0016 n n + 8 10 0 1.489e-05 2.744e-05 -0.0016 n n + 9 4 0 6.187e-06 1.181e-05 -0.0016 n n Subspace collapsed. + 10 6 0 2.532e-06 4.847e-06 -0.0016 n n + 11 8 1 8.385e-07 1.616e-06 -0.0016 n y + 12 10 2 2.185e-07 4.146e-07 -0.0016 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0016 a.u. (converged) + State 1: excitation energy = 0.0081 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.241e-01 6.098e-01 0.2036 n n Guess. + 1 4 0 5.379e-02 7.679e-02 0.0652 n n + 2 6 0 2.793e-02 4.147e-02 0.0600 n n + 3 8 0 3.994e-03 5.760e-03 0.0593 n n + 4 10 0 8.103e-04 1.191e-03 0.0593 n n + 5 4 0 1.809e-04 2.601e-04 0.0593 n n Subspace collapsed. + 6 6 0 5.246e-05 7.698e-05 0.0593 n n + 7 8 0 1.303e-05 2.109e-05 0.0593 n n + 8 10 0 4.277e-06 7.133e-06 0.0593 n n + 9 4 0 2.379e-06 4.104e-06 0.0593 n n Subspace collapsed. + 10 6 1 9.186e-07 1.544e-06 0.0593 n y + 11 8 2 1.770e-07 3.023e-07 0.0593 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0593 a.u. (converged) + State 1: excitation energy = 0.0684 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.134e-01 4.436e-01 0.3487 n n Guess. + 1 4 0 6.590e-02 9.807e-02 0.2400 n n + 2 6 0 2.711e-02 4.156e-02 0.2356 n n + 3 8 0 1.191e-02 1.860e-02 0.2344 n n + 4 10 0 4.273e-03 6.190e-03 0.2343 n n + 5 4 0 4.486e-03 7.214e-03 0.2343 n n Subspace collapsed. + 6 6 0 3.466e-03 6.497e-03 0.2342 n n + 7 8 0 7.696e-03 1.530e-02 0.2342 n n + 8 10 0 2.654e-02 5.307e-02 0.2342 n n + 9 4 0 1.770e-02 3.540e-02 0.2342 n n Subspace collapsed. + 10 6 0 1.072e-02 2.143e-02 0.2342 n n + 11 8 0 7.370e-03 1.474e-02 0.2342 n n + 12 10 0 7.124e-03 1.425e-02 0.2342 n n + 13 4 0 6.100e-03 1.220e-02 0.2342 n n Subspace collapsed. + 14 6 0 8.898e-03 1.780e-02 0.2342 n n + 15 8 0 1.025e-02 2.050e-02 0.2342 n n + 16 10 0 9.354e-03 1.871e-02 0.2342 n n + 17 4 0 6.340e-03 1.268e-02 0.2342 n n Subspace collapsed. + 18 6 0 4.170e-03 8.340e-03 0.2342 n n + 19 8 0 2.289e-03 4.578e-03 0.2342 n n + 20 10 0 2.514e-03 5.028e-03 0.2342 n n + 21 4 0 1.711e-03 3.422e-03 0.2342 n n Subspace collapsed. + 22 6 0 2.869e-03 5.738e-03 0.2342 n n + 23 8 0 2.755e-03 5.510e-03 0.2342 n n + 24 10 1 2.466e-03 4.931e-03 0.2342 y n + 25 4 1 1.395e-03 2.789e-03 0.2342 y n Subspace collapsed. + 26 6 1 9.949e-04 1.990e-03 0.2342 y n + 27 8 1 5.523e-04 1.105e-03 0.2342 y n + 28 10 1 7.296e-04 1.459e-03 0.2342 y n + 29 4 1 2.936e-04 5.872e-04 0.2342 y n Subspace collapsed. + 30 6 1 6.084e-04 1.217e-03 0.2342 y n + 31 8 1 6.290e-04 1.258e-03 0.2342 y n + 32 10 1 6.410e-04 1.282e-03 0.2342 y n + 33 4 1 3.351e-04 6.702e-04 0.2342 y n Subspace collapsed. + 34 6 1 2.542e-04 5.083e-04 0.2342 y n + 35 8 1 1.086e-04 2.171e-04 0.2342 y n + 36 10 1 1.620e-04 3.240e-04 0.2342 y n + 37 4 1 8.250e-05 1.650e-04 0.2342 y n Subspace collapsed. + 38 6 1 1.615e-04 3.231e-04 0.2342 y n + 39 8 1 1.566e-04 3.133e-04 0.2342 y n + 40 10 1 1.252e-04 2.505e-04 0.2342 y n + 41 4 1 6.902e-05 1.380e-04 0.2342 y n Subspace collapsed. + 42 6 1 5.806e-05 1.161e-04 0.2342 y n + 43 8 1 2.831e-05 5.662e-05 0.2342 y n + 44 10 1 2.970e-05 5.941e-05 0.2342 y n + 45 4 1 2.145e-05 4.290e-05 0.2342 y n Subspace collapsed. + 46 6 1 2.866e-05 5.733e-05 0.2342 y n + 47 8 1 3.089e-05 6.179e-05 0.2342 y n + 48 10 1 2.862e-05 5.724e-05 0.2342 y n + 49 4 1 1.578e-05 3.156e-05 0.2342 y n Subspace collapsed. + 50 6 1 1.209e-05 2.419e-05 0.2342 y n + 51 8 1 7.434e-06 1.487e-05 0.2342 y n + 52 9 1 5.336e-06 1.067e-05 0.2342 y n + 53 10 1 7.882e-06 1.576e-05 0.2342 y n + 54 3 1 3.662e-06 7.324e-06 0.2342 y n Subspace collapsed. + 55 4 1 3.905e-06 7.809e-06 0.2342 y n + 56 5 1 2.715e-06 5.431e-06 0.2342 y n + 57 6 1 3.933e-06 7.866e-06 0.2342 y n + 58 7 1 4.129e-06 8.259e-06 0.2342 y n + 59 8 1 3.622e-06 7.244e-06 0.2342 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2342 a.u. (converged) + State 1: excitation energy = 0.2638 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.134e-01 4.436e-01 0.3487 n n Guess. + 1 4 0 6.590e-02 9.807e-02 0.2400 n n + 2 6 0 2.711e-02 4.156e-02 0.2356 n n + 3 8 0 1.191e-02 1.860e-02 0.2344 n n + 4 10 0 4.273e-03 6.190e-03 0.2343 n n + 5 4 0 4.486e-03 7.214e-03 0.2343 n n Subspace collapsed. + 6 6 0 3.466e-03 6.497e-03 0.2342 n n + 7 8 0 7.696e-03 1.530e-02 0.2342 n n + 8 10 0 2.654e-02 5.307e-02 0.2342 n n + 9 4 0 1.770e-02 3.540e-02 0.2342 n n Subspace collapsed. + 10 6 0 1.072e-02 2.143e-02 0.2342 n n + 11 8 0 7.370e-03 1.474e-02 0.2342 n n + 12 10 0 7.124e-03 1.425e-02 0.2342 n n + 13 4 0 6.100e-03 1.220e-02 0.2342 n n Subspace collapsed. + 14 6 0 8.898e-03 1.780e-02 0.2342 n n + 15 8 0 1.025e-02 2.050e-02 0.2342 n n + 16 10 0 9.353e-03 1.871e-02 0.2342 n n + 17 4 0 6.339e-03 1.268e-02 0.2342 n n Subspace collapsed. + 18 6 0 4.170e-03 8.340e-03 0.2342 n n + 19 8 0 2.289e-03 4.577e-03 0.2342 n n + 20 10 0 2.514e-03 5.027e-03 0.2342 n n + 21 4 0 1.711e-03 3.422e-03 0.2342 n n Subspace collapsed. + 22 6 0 2.869e-03 5.738e-03 0.2342 n n + 23 8 0 2.755e-03 5.509e-03 0.2342 n n + 24 10 1 2.466e-03 4.931e-03 0.2342 y n + 25 4 1 1.394e-03 2.789e-03 0.2342 y n Subspace collapsed. + 26 6 1 9.948e-04 1.990e-03 0.2342 y n + 27 8 1 5.522e-04 1.104e-03 0.2342 y n + 28 10 1 7.295e-04 1.459e-03 0.2342 y n + 29 4 1 2.936e-04 5.872e-04 0.2342 y n Subspace collapsed. + 30 6 1 6.083e-04 1.217e-03 0.2342 y n + 31 8 1 6.289e-04 1.258e-03 0.2342 y n + 32 10 1 6.409e-04 1.282e-03 0.2342 y n + 33 4 1 3.351e-04 6.701e-04 0.2342 y n Subspace collapsed. + 34 6 1 2.541e-04 5.082e-04 0.2342 y n + 35 8 1 1.085e-04 2.171e-04 0.2342 y n + 36 10 1 1.620e-04 3.240e-04 0.2342 y n + 37 4 1 8.249e-05 1.650e-04 0.2342 y n Subspace collapsed. + 38 6 1 1.615e-04 3.230e-04 0.2342 y n + 39 8 1 1.566e-04 3.132e-04 0.2342 y n + 40 10 1 1.252e-04 2.505e-04 0.2342 y n + 41 4 1 6.901e-05 1.380e-04 0.2342 y n Subspace collapsed. + 42 6 1 5.805e-05 1.161e-04 0.2342 y n + 43 8 1 2.830e-05 5.661e-05 0.2342 y n + 44 10 1 2.970e-05 5.939e-05 0.2342 y n + 45 4 1 2.145e-05 4.289e-05 0.2342 y n Subspace collapsed. + 46 6 1 2.866e-05 5.732e-05 0.2342 y n + 47 8 1 3.089e-05 6.178e-05 0.2342 y n + 48 10 1 2.862e-05 5.723e-05 0.2342 y n + 49 4 1 1.578e-05 3.155e-05 0.2342 y n Subspace collapsed. + 50 6 1 1.209e-05 2.418e-05 0.2342 y n + 51 8 1 7.435e-06 1.487e-05 0.2342 y n + 52 9 1 5.337e-06 1.067e-05 0.2342 y n + 53 10 1 7.878e-06 1.576e-05 0.2342 y n + 54 3 1 3.662e-06 7.324e-06 0.2342 y n Subspace collapsed. + 55 4 1 3.902e-06 7.805e-06 0.2342 y n + 56 5 1 2.714e-06 5.427e-06 0.2342 y n + 57 6 1 3.929e-06 7.858e-06 0.2342 y n + 58 7 1 4.124e-06 8.248e-06 0.2342 y n + 59 8 1 3.622e-06 7.244e-06 0.2342 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2342 a.u. (converged) + State 1: excitation energy = 0.2638 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep Au ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.196e-01 4.521e-01 0.3795 n n Guess. + 1 4 0 1.207e-01 1.734e-01 0.2673 n n + 2 6 0 3.111e-02 4.658e-02 0.2552 n n + 3 8 0 2.255e-02 3.480e-02 0.2529 n n + 4 10 0 1.199e-02 1.936e-02 0.2520 n n + 5 4 0 1.176e-02 2.178e-02 0.2517 n n Subspace collapsed. + 6 6 0 9.320e-03 1.813e-02 0.2512 n n + 7 8 0 1.610e-02 3.169e-02 0.2504 n n + 8 10 0 1.367e-02 2.707e-02 0.2481 n n + 9 4 0 1.276e-02 2.499e-02 0.2474 n n Subspace collapsed. + 10 6 0 7.206e-03 1.300e-02 0.2469 n n + 11 8 0 6.739e-03 9.835e-03 0.2468 n n + 12 10 0 9.518e-03 1.783e-02 0.2467 n n + 13 4 0 6.862e-03 1.199e-02 0.2467 n n Subspace collapsed. + 14 6 0 5.997e-03 8.611e-03 0.2466 n n + 15 8 0 5.347e-03 7.900e-03 0.2465 n n + 16 10 0 3.910e-03 5.787e-03 0.2464 n n + 17 4 0 4.287e-03 7.177e-03 0.2464 n n Subspace collapsed. + 18 6 0 4.820e-03 9.268e-03 0.2464 n n + 19 8 0 6.436e-03 1.277e-02 0.2464 n n + 20 10 0 9.373e-03 1.869e-02 0.2464 n n + 21 4 0 6.658e-03 1.326e-02 0.2464 n n Subspace collapsed. + 22 6 0 4.600e-03 9.066e-03 0.2464 n n + 23 8 0 3.593e-03 7.057e-03 0.2464 n n + 24 10 0 2.682e-03 5.200e-03 0.2464 n n + 25 4 0 3.599e-03 7.155e-03 0.2464 n n Subspace collapsed. + 26 6 0 4.519e-03 9.025e-03 0.2464 n n + 27 8 0 5.684e-03 1.136e-02 0.2464 n n + 28 10 0 7.168e-03 1.433e-02 0.2464 n n + 29 4 0 5.084e-03 1.017e-02 0.2464 n n Subspace collapsed. + 30 6 0 3.486e-03 6.967e-03 0.2464 n n + 31 8 0 2.541e-03 5.075e-03 0.2464 n n + 32 10 0 1.847e-03 3.681e-03 0.2464 n n + 33 4 0 2.521e-03 5.040e-03 0.2464 n n Subspace collapsed. + 34 6 0 3.173e-03 6.345e-03 0.2464 n n + 35 8 0 3.701e-03 7.401e-03 0.2464 n n + 36 10 0 4.341e-03 8.681e-03 0.2464 n n + 37 4 0 3.076e-03 6.152e-03 0.2464 n n Subspace collapsed. + 38 6 0 2.126e-03 4.252e-03 0.2464 n n + 39 8 0 1.488e-03 2.976e-03 0.2464 n n + 40 10 0 1.062e-03 2.123e-03 0.2464 n n + 41 4 0 1.453e-03 2.905e-03 0.2464 n n Subspace collapsed. + 42 6 0 1.842e-03 3.684e-03 0.2464 n n + 43 8 0 2.071e-03 4.142e-03 0.2464 n n + 44 10 0 2.360e-03 4.719e-03 0.2464 n n + 45 4 0 1.674e-03 3.347e-03 0.2464 n n Subspace collapsed. + 46 6 0 1.163e-03 2.327e-03 0.2464 n n + 47 8 0 8.011e-04 1.602e-03 0.2464 n n + 48 10 0 5.639e-04 1.128e-03 0.2464 n n + 49 4 0 7.739e-04 1.548e-03 0.2464 n n Subspace collapsed. + 50 6 0 9.866e-04 1.973e-03 0.2464 n n + 51 8 0 1.095e-03 2.190e-03 0.2464 n n + 52 10 0 1.234e-03 2.469e-03 0.2464 n n + 53 4 0 8.757e-04 1.751e-03 0.2464 n n Subspace collapsed. + 54 6 0 6.106e-04 1.221e-03 0.2464 n n + 55 8 0 4.188e-04 8.376e-04 0.2464 n n + 56 10 0 2.913e-04 5.826e-04 0.2464 n n + 57 4 0 4.016e-04 8.033e-04 0.2464 n n Subspace collapsed. + 58 6 1 5.132e-04 1.026e-03 0.2464 y n + 59 8 1 5.680e-04 1.136e-03 0.2464 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2464 a.u. (converged) + State 1: excitation energy = 0.2489 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.105e-01 4.396e-01 0.3580 n n Guess. + 1 4 0 8.457e-02 1.252e-01 0.2520 n n + 2 6 0 2.696e-02 3.989e-02 0.2456 n n + 3 8 0 2.264e-02 3.353e-02 0.2437 n n + 4 10 0 9.395e-03 1.351e-02 0.2432 n n + 5 4 0 6.831e-03 1.062e-02 0.2430 n n Subspace collapsed. + 6 6 0 5.157e-03 8.633e-03 0.2429 n n + 7 8 0 4.008e-03 7.259e-03 0.2429 n n + 8 10 0 7.513e-03 1.456e-02 0.2426 n n + 9 4 0 6.751e-03 1.286e-02 0.2424 n n Subspace collapsed. + 10 6 0 1.135e-02 1.875e-02 0.2421 n n + 11 8 0 3.407e-02 6.561e-02 0.2406 n n + 12 10 0 4.195e-02 6.896e-02 0.2357 n n + 13 4 0 2.157e-02 3.188e-02 0.2335 n n Subspace collapsed. + 14 6 0 2.084e-02 3.358e-02 0.2323 n n + 15 8 0 1.330e-02 2.428e-02 0.2319 n n + 16 10 0 1.348e-02 2.683e-02 0.2318 n n + 17 4 0 1.100e-02 2.198e-02 0.2318 n n Subspace collapsed. + 18 6 0 1.520e-02 3.039e-02 0.2318 n n + 19 8 0 1.074e-02 2.143e-02 0.2318 n n + 20 10 0 1.454e-02 2.905e-02 0.2318 n n + 21 4 0 8.922e-03 1.784e-02 0.2318 n n Subspace collapsed. + 22 6 0 8.774e-03 1.755e-02 0.2318 n n + 23 8 0 5.508e-03 1.102e-02 0.2318 n n + 24 10 0 4.586e-03 9.169e-03 0.2318 n n + 25 4 0 4.686e-03 9.371e-03 0.2318 n n Subspace collapsed. + 26 6 0 5.009e-03 1.002e-02 0.2318 n n + 27 8 0 3.628e-03 7.254e-03 0.2318 n n + 28 10 0 4.104e-03 8.207e-03 0.2318 n n + 29 4 0 2.632e-03 5.263e-03 0.2318 n n Subspace collapsed. + 30 6 0 2.364e-03 4.727e-03 0.2317 n n + 31 8 0 1.552e-03 3.105e-03 0.2317 n n + 32 10 0 1.181e-03 2.363e-03 0.2317 n n + 33 4 0 1.295e-03 2.589e-03 0.2317 n n Subspace collapsed. + 34 6 0 1.299e-03 2.598e-03 0.2317 n n + 35 8 0 9.727e-04 1.945e-03 0.2317 n n + 36 10 0 1.069e-03 2.137e-03 0.2317 n n + 37 4 0 6.850e-04 1.370e-03 0.2317 n n Subspace collapsed. + 38 6 0 6.053e-04 1.211e-03 0.2317 n n + 39 8 0 4.051e-04 8.102e-04 0.2317 n n + 40 10 0 3.027e-04 6.054e-04 0.2317 n n + 41 4 0 3.365e-04 6.730e-04 0.2317 n n Subspace collapsed. + 42 6 0 3.335e-04 6.671e-04 0.2317 n n + 43 8 0 2.523e-04 5.047e-04 0.2317 n n + 44 10 0 2.756e-04 5.512e-04 0.2317 n n + 45 4 0 1.763e-04 3.526e-04 0.2317 n n Subspace collapsed. + 46 6 1 1.555e-04 3.110e-04 0.2317 n y + 47 8 1 1.045e-04 2.091e-04 0.2317 n y + 48 10 1 7.784e-05 1.557e-04 0.2317 n y + 49 4 1 8.667e-05 1.733e-04 0.2317 n y Subspace collapsed. + 50 6 1 8.584e-05 1.717e-04 0.2317 n y + 51 8 1 6.506e-05 1.301e-04 0.2317 n y + 52 10 1 7.097e-05 1.419e-04 0.2317 n y + 53 4 1 4.532e-05 9.065e-05 0.2317 n y Subspace collapsed. + 54 6 1 4.004e-05 8.009e-05 0.2317 n y + 55 8 1 2.691e-05 5.382e-05 0.2317 n y + 56 10 1 2.004e-05 4.008e-05 0.2317 n y + 57 4 1 2.229e-05 4.458e-05 0.2317 n y Subspace collapsed. + 58 6 1 2.212e-05 4.424e-05 0.2317 n y + 59 8 1 1.675e-05 3.351e-05 0.2317 n y +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2317 a.u. (not converged) + State 1: excitation energy = 0.2318 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.054e-01 6.148e-01 0.3476 n n Guess. + 1 4 0 8.679e-02 1.363e-01 0.2157 n n + 2 6 0 3.639e-02 5.775e-02 0.2071 n n + 3 8 0 9.933e-03 1.711e-02 0.2059 n n + 4 10 0 2.657e-03 4.606e-03 0.2059 n n + 5 4 0 1.076e-03 1.601e-03 0.2059 n n Subspace collapsed. + 6 6 0 6.302e-04 1.151e-03 0.2059 n n + 7 8 0 2.596e-04 4.724e-04 0.2059 n n + 8 10 0 1.180e-04 2.231e-04 0.2059 n n + 9 4 0 4.742e-05 8.931e-05 0.2059 n n Subspace collapsed. + 10 6 0 2.713e-05 5.120e-05 0.2059 n n + 11 8 0 1.042e-05 2.018e-05 0.2059 n n + 12 10 0 8.062e-06 1.594e-05 0.2059 n n + 13 4 0 2.587e-06 5.074e-06 0.2059 n n Subspace collapsed. + 14 6 1 1.963e-06 3.903e-06 0.2059 y n + 15 8 1 1.141e-06 2.274e-06 0.2059 y n + 16 10 1 5.532e-07 1.104e-06 0.2059 y n + 17 4 2 2.171e-07 4.336e-07 0.2059 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2059 a.u. (converged) + State 1: excitation energy = 0.2869 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.054e-01 6.148e-01 0.3476 n n Guess. + 1 4 0 8.679e-02 1.363e-01 0.2157 n n + 2 6 0 3.639e-02 5.775e-02 0.2071 n n + 3 8 0 9.933e-03 1.711e-02 0.2059 n n + 4 10 0 2.657e-03 4.606e-03 0.2059 n n + 5 4 0 1.076e-03 1.601e-03 0.2059 n n Subspace collapsed. + 6 6 0 6.302e-04 1.151e-03 0.2059 n n + 7 8 0 2.596e-04 4.724e-04 0.2059 n n + 8 10 0 1.180e-04 2.231e-04 0.2059 n n + 9 4 0 4.742e-05 8.931e-05 0.2059 n n Subspace collapsed. + 10 6 0 2.713e-05 5.120e-05 0.2059 n n + 11 8 0 1.042e-05 2.018e-05 0.2059 n n + 12 10 0 8.062e-06 1.594e-05 0.2059 n n + 13 4 0 2.587e-06 5.074e-06 0.2059 n n Subspace collapsed. + 14 6 1 1.963e-06 3.903e-06 0.2059 y n + 15 8 1 1.141e-06 2.274e-06 0.2059 y n + 16 10 1 5.532e-07 1.104e-06 0.2059 y n + 17 4 2 2.171e-07 4.336e-07 0.2059 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2059 a.u. (converged) + State 1: excitation energy = 0.2869 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 4.14600e-07 + + Total energy: -154.3927900592 a.u. + Excitation energy: -0.043577 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9641, V2^2 = 0.0359 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6701 + 1 (B3g) A 1 (B3g) B -0.6701 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 1.38034e-07 + + Total energy: -154.3830484900 a.u. + Excitation energy: 0.221505 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9561, V2^2 = 0.0439 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B3g) B 0.6759 + 1 (B2g) A 1 (B2g) B 0.6759 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 3.02258e-07 + + Total energy: -154.3318540786 a.u. + Excitation energy: 1.614575 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9240, V2^2 = 0.0760 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B 0.6702 + 1 (B3g) A 1 (B2g) B -0.6702 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 1.84424e-07 + + Total energy: -154.3228112949 a.u. + Excitation energy: 1.860642 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9442, V2^2 = 0.0558 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B 0.6781 + 1 (B2g) A 1 (B3g) B 0.6781 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 2.38769e-08 + + Total energy: -154.1853239130 a.u. + Excitation energy: 5.601864 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9473, V2^2 = 0.0527 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 2 (B1u) B 0.7042 + 1 (B1u) A 1 (B2g) B 0.5950 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 6 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 2.38770e-08 + + Total energy: -154.1853238217 a.u. + Excitation energy: 5.601866 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9473, V2^2 = 0.0527 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 2 (B1u) B 0.7042 + 1 (B1u) A 1 (B3g) B -0.5950 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 7 (B1u) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 3.35066e-05 + + Total energy: -154.1595220351 a.u. + Excitation energy: 6.303969 eV + + + + V1^2 = 0.9351, V2^2 = 0.0649 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B3u) A 1 (B2g) B -0.6607 + 3 (B2u) A 1 (B3g) B 0.6606 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 8 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Au R^2 = 9.26795e-08 + + Total energy: -154.1593926258 a.u. + Excitation energy: 6.307490 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9404, V2^2 = 0.0596 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B3g) B 0.6669 + 3 (B3u) A 1 (B2g) B 0.6668 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 9 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 2.58359e-13 + + Total energy: -154.1569601538 a.u. + Excitation energy: 6.373681 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9397, V2^2 = 0.0603 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 6 (Ag ) B 0.9091 + 1 (B2g) A 7 (Ag ) B -0.2502 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 10 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2g R^2 = 2.58535e-13 + + Total energy: -154.1569600496 a.u. + Excitation energy: 6.373684 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9397, V2^2 = 0.0603 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 6 (Ag ) B 0.9091 + 1 (B3g) A 7 (Ag ) B 0.2502 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 11 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 6.41214e-07 + + Total energy: -154.1448095205 a.u. + Excitation energy: 6.704317 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9311, V2^2 = 0.0689 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B2g) B 0.5175 + 3 (B3u) A 1 (B3g) B -0.5175 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 12 (Au) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 1.13594e-03 + + Total energy: -154.1422428328 a.u. + Excitation energy: 6.774160 eV + + + + V1^2 = 0.9255, V2^2 = 0.0745 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B3u) A 1 (B3g) B -0.6214 + 3 (B2u) A 1 (B2g) B -0.6214 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 13 (B3g) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2g R^2 = 7.24440e-06 + + Total energy: -154.1273394948 a.u. + Excitation energy: 7.179700 eV + + + + V1^2 = 0.9340, V2^2 = 0.0660 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B1g) A 1 (B2g) B 0.9259 + 1 (B1g) A 2 (B2g) B 0.1754 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 14 (B2g) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 7.24380e-06 + + Total energy: -154.1273394097 a.u. + Excitation energy: 7.179703 eV + + + + V1^2 = 0.9340, V2^2 = 0.0660 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B1g) A 1 (B3g) B 0.9259 + 1 (B1g) A 2 (B3g) B -0.1754 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 15 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 4.33594e-07 + + Total energy: -154.1043385607 a.u. + Excitation energy: 7.805587 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8992, V2^2 = 0.1008 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B1u) A 1 (B2g) B 0.7245 + 1 (B2g) A 2 (B1u) B -0.5791 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 16 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3u R^2 = 4.33595e-07 + + Total energy: -154.1043384256 a.u. + Excitation energy: 7.805591 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8992, V2^2 = 0.1008 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B1u) A 1 (B3g) B -0.7245 + 1 (B3g) A 2 (B1u) B -0.5791 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 7293.40 s wall 495403.41 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297 + 6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 8 Ag 5 B3u 5 B2u + 0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488 + 2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 6 B3u 6 B2u 9 Ag + 0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645 + 10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u + 0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936 + 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag + 1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198 + 14 Ag 15 Ag 16 Ag 5 B1g 10 B2u 10 B3u 6 B1u 4 B2g + 1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380 + 4 B3g 7 B1u 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u 7 B1g + 1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611 + 2 Au 17 Ag 18 Ag 5 B2g 5 B3g 13 B3u 13 B2u 19 Ag + 1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079 + 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u 14 B3u 6 B2g + 2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663 + 6 B3g 22 Ag 9 B1g 15 B3u 15 B2u 23 Ag 24 Ag 3 Au + 2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846 + 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g 17 B3u 17 B2u + 2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205 + 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g 12 B1g 26 Ag + 3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387 + 19 B3u 19 B2u 27 Ag 8 B2g 8 B3g 13 B1u 4 Au 9 B2g + 3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483 + 9 B3g 14 B1u 20 B3u 20 B2u 28 Ag 5 Au 10 B3g 10 B2g + 3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808 + 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au 22 B3u 22 B2u + 3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920 + 15 B1u 14 B1g 11 B3g 11 B2g 31 Ag 23 B2u 23 B3u 16 B1u + 3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168 + 32 Ag 7 Au 24 B3u 24 B2u 15 B1g 12 B2g 12 B3g 17 B1u + 4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500 + 25 B3u 25 B2u 18 B1u 16 B1g 33 Ag 13 B2g 13 B3g 34 Ag + 4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775 + 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g 17 B1g 36 Ag + 4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173 + 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag 28 B3u 28 B2u + 5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483 + 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u 29 B3u 29 B2u + 5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687 + 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag 42 Ag 21 B1g + 6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396 + 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag 33 B3u 33 B2u + 8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612 + 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag 35 B3u 35 B2u + 30.833 + 48 Ag + + Beta MOs, Unrestricted + -- Occupied -- +-11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.688 -0.534 -0.505 -0.505 -0.383 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305 + 1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u + 0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509 + 5 B2u 8 Ag 2 B1g 3 B1u 3 B1g 6 B3u 6 B2u 9 Ag + 0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636 + 10 Ag 2 B2g 2 B3g 11 Ag 7 B3u 7 B2u 12 Ag 4 B1u + 0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919 + 8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g + 0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172 + 3 B3g 13 Ag 14 Ag 15 Ag 5 B1g 16 Ag 10 B2u 10 B3u + 1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371 + 6 B1u 7 B1u 4 B2g 4 B3g 11 B3u 11 B2u 6 B1g 12 B3u + 1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543 + 12 B2u 7 B1g 2 Au 17 Ag 18 Ag 13 B3u 13 B2u 5 B2g + 1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906 + 5 B3g 19 Ag 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u + 1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636 + 14 B3u 22 Ag 6 B2g 6 B3g 9 B1g 15 B3u 15 B2u 23 Ag + 2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810 + 24 Ag 3 Au 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g + 2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109 + 17 B3u 17 B2u 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g + 3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344 + 12 B1g 19 B3u 19 B2u 26 Ag 27 Ag 8 B2g 8 B3g 13 B1u + 3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491 + 4 Au 9 B2g 9 B3g 14 B1u 28 Ag 20 B3u 20 B2u 5 Au + 3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809 + 10 B3g 10 B2g 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au + 3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917 + 22 B3u 22 B2u 14 B1g 15 B1u 31 Ag 11 B3g 11 B2g 23 B2u + 3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169 + 23 B3u 16 B1u 32 Ag 24 B3u 24 B2u 7 Au 15 B1g 17 B1u + 4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337 + 12 B2g 12 B3g 25 B3u 25 B2u 16 B1g 18 B1u 33 Ag 13 B2g + 4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706 + 13 B3g 34 Ag 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g + 4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158 + 17 B1g 36 Ag 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag + 5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484 + 28 B3u 28 B2u 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u + 5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121 + 29 B3u 29 B2u 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag + 6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211 + 42 Ag 21 B1g 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag + 8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984 + 33 B3u 33 B2u 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag + 17.617 17.617 30.836 + 35 B3u 35 B2u 48 Ag + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.212715 0.532003 + 2 C -0.212715 0.532010 + 3 C -0.212715 0.532003 + 4 C -0.212715 0.532010 + 5 H 0.212715 -0.032005 + 6 H 0.212715 -0.032008 + 7 H 0.212715 -0.032005 + 8 H 0.212715 -0.032008 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -21.5324 XY 0.0000 YY -21.5324 + XZ -0.0000 YZ -0.0000 ZZ -27.4120 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY -0.0000 XXZ -0.0000 XYZ -0.0000 + YYZ 0.0000 XZZ -0.0000 YZZ -0.0000 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -106.6415 XXXY 0.0000 XXYY -44.8096 + XYYY 0.0000 YYYY -106.6415 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -29.7054 XYZZ 0.0000 YYZZ -29.7054 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.2180 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\MonDec2103:16:512020MonDec2103:16:512020\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\HF=-153.70548\\@ + + Total job time: 495457.39s(wall), 7331.86s(cpu) + Mon Dec 21 03:16:51 2020 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/cbutadiene_square_sf_adc2_nopurecart.log b/output/cbutadiene/cbutadiene_square_sf_adc2_nopurecart.log new file mode 100644 index 0000000..2c72fcf --- /dev/null +++ b/output/cbutadiene/cbutadiene_square_sf_adc2_nopurecart.log @@ -0,0 +1,1252 @@ + +Running Job 1 of 1 cbutadiene_square_sf_adc2_nopurecart.inp +qchem cbutadiene_square_sf_adc2_nopurecart.inp_41265.0 /mnt/beegfs/tmpdir/qchem41265/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_adc2_nopurecart.inp_41265.0 /mnt/beegfs/tmpdir/qchem41265/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Wed Jan 6 12:11:47 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem41265// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-ADC2 +$end + +$molecule +0 3 +C +C 1 cc +C 2 cc 1 ccc +C 3 cc 2 ccc 1 dihc +H 1 hc 2 hcc 3 dihh +H 2 hc 3 hcc 4 dihh +H 3 hc 4 hcc 1 dihh +H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2) +BASIS = CC-PVTZ +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 3 +EE_SINGLETS = 3 +N_FROZEN_CORE = 0 +SF_STATES = 2 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0175266581 -0.0000000000 -0.0000000000 + 2 C -0.0000000000 1.0175266581 0.0000000000 + 3 C -1.0175266581 0.0000000000 0.0000000000 + 4 C -0.0000000000 -1.0175266581 -0.0000000000 + 5 H 2.0905266581 -0.0000000000 -0.0000000000 + 6 H -0.0000000000 2.0905266581 -0.0000000000 + 7 H -2.0905266581 -0.0000000000 0.0000000000 + 8 H 0.0000000000 -2.0905266581 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.49319151 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is cc-pVTZ + There are 64 shells and 176 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.439000 + C ( 3) 2.035053 1.439000 + C ( 4) 1.439000 2.035053 1.439000 + H ( 5) 1.073000 2.325008 3.108053 2.325008 + H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 + H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 + H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 + H ( 7) + H ( 8) 2.956451 + + A cutoff of 1.0D-11 yielded 2048 shell pairs + There are 15640 function pairs ( 20278 Cartesian) + Smallest overlap matrix eigenvalue = 6.63E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -155.1905259408 4.01E-02 + 2 -153.6583569286 2.57E-03 + 3 -153.7007867928 6.51E-04 + 4 -153.7043757216 2.09E-04 + 5 -153.7046348638 2.68E-05 + 6 -153.7046717039 5.20E-06 + 7 -153.7046822611 1.88E-06 + 8 -153.7046867087 7.56E-07 + 9 -153.7046877462 1.24E-07 + 10 -153.7046877840 2.69E-08 + 11 -153.7046877865 7.09E-09 Convergence criterion met + --------------------------------------- + = 2.0173 + SCF time: CPU 16.70 s wall 17.29 s + SCF energy in the final basis set = -153.70468779 + Total energy in the final basis set = -153.70468779 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.246 -11.246 -11.246 -11.245 -1.189 -0.895 -0.895 -0.715 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.705 -0.564 -0.550 -0.515 -0.515 -0.289 -0.289 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.164 0.170 0.176 0.176 0.181 0.298 0.298 0.357 + 6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 5 B3u 5 B2u 8 Ag + 0.379 0.408 0.427 0.481 0.481 0.490 0.491 0.491 + 2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u + 0.559 0.572 0.609 0.616 0.616 0.635 0.648 0.648 + 10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u + 0.721 0.728 0.760 0.872 0.872 0.892 0.892 0.962 + 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag + 1.066 1.108 1.111 1.170 1.170 1.173 1.198 1.198 + 14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u 4 B2g 4 B3g + 1.204 1.256 1.327 1.327 1.375 1.384 1.425 1.425 + 7 B1u 16 Ag 11 B2u 11 B3u 6 B1g 7 B1g 12 B3u 12 B2u + 1.459 1.523 1.523 1.533 1.608 1.608 1.673 1.816 + 2 Au 5 B2g 5 B3g 17 Ag 13 B3u 13 B2u 8 B1u 8 B1g + 1.820 1.825 1.957 2.021 2.021 2.241 2.309 2.427 + 18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag 9 B1u 6 B2g + 2.427 2.441 2.490 2.663 2.672 2.705 2.705 2.752 + 6 B3g 9 B1g 22 Ag 3 Au 10 B1u 15 B3u 15 B2u 11 B1u + 2.804 2.820 2.851 2.851 2.925 2.935 2.935 3.034 + 10 B1g 12 B1u 16 B3u 16 B2u 23 Ag 7 B3g 7 B2g 17 B3u + 3.034 3.115 3.117 3.211 3.278 3.285 3.285 3.316 + 17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u 18 B2u 8 B2g + 3.316 3.322 3.336 3.353 3.353 3.374 3.390 3.390 + 8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au 9 B2g 9 B3g + 3.451 3.461 3.477 3.477 3.486 3.486 3.584 3.586 + 14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g 27 Ag 28 Ag + 3.638 3.805 3.832 3.832 3.880 3.898 3.898 3.921 + 13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u 22 B2u 11 B3g + 3.921 3.942 3.959 3.970 4.077 4.163 4.200 4.200 + 11 B2g 30 Ag 15 B1u 14 B1g 7 Au 16 B1u 23 B3u 23 B2u + 4.204 4.283 4.284 4.284 4.338 4.357 4.357 4.424 + 15 B1g 17 B1u 12 B2g 12 B3g 31 Ag 24 B3u 24 B2u 16 B1g + 4.545 4.646 4.687 4.687 4.700 4.700 4.700 4.797 + 32 Ag 33 Ag 13 B3g 13 B2g 18 B1u 25 B2u 25 B3u 17 B1g + 4.851 4.977 4.977 4.983 5.012 5.245 5.391 5.427 + 34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag 36 Ag 27 B3u + 5.427 5.436 5.436 5.592 5.653 6.010 6.043 6.043 + 27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag 28 B2u 28 B3u + 6.071 6.499 6.499 6.707 7.302 9.596 12.437 12.437 + 20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag 30 B3u 30 B2u + 14.230 + 40 Ag + + Beta MOs, Unrestricted + -- Occupied -- +-11.236 -11.235 -11.235 -11.234 -1.142 -0.842 -0.842 -0.693 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.688 -0.533 -0.505 -0.505 -0.382 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.100 0.100 0.168 0.181 0.181 0.185 0.303 0.306 + 1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u + 0.306 0.372 0.384 0.431 0.442 0.516 0.522 0.522 + 5 B2u 8 Ag 2 B1g 3 B1g 3 B1u 9 Ag 6 B3u 6 B2u + 0.542 0.542 0.560 0.618 0.631 0.631 0.647 0.652 + 2 B2g 2 B3g 10 Ag 11 Ag 7 B3u 7 B2u 4 B1u 12 Ag + 0.658 0.658 0.731 0.765 0.826 0.878 0.878 0.920 + 8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g + 0.920 0.979 1.086 1.111 1.119 1.178 1.178 1.186 + 3 B3g 13 Ag 14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u + 1.220 1.233 1.233 1.281 1.334 1.334 1.379 1.386 + 7 B1u 4 B2g 4 B3g 16 Ag 11 B3u 11 B2u 6 B1g 7 B1g + 1.443 1.443 1.484 1.542 1.548 1.548 1.618 1.618 + 12 B3u 12 B2u 2 Au 17 Ag 5 B2g 5 B3g 13 B3u 13 B2u + 1.704 1.820 1.829 1.832 1.977 2.034 2.034 2.241 + 8 B1u 8 B1g 18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag + 2.362 2.467 2.479 2.479 2.510 2.694 2.702 2.727 + 9 B1u 9 B1g 6 B2g 6 B3g 22 Ag 3 Au 10 B1u 15 B3u + 2.727 2.770 2.814 2.853 2.853 2.861 2.933 2.961 + 15 B2u 11 B1u 10 B1g 16 B3u 16 B2u 12 B1u 23 Ag 7 B3g + 2.961 3.045 3.045 3.117 3.120 3.247 3.284 3.304 + 7 B2g 17 B3u 17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u + 3.304 3.339 3.339 3.346 3.355 3.367 3.367 3.392 + 18 B2u 8 B2g 8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au + 3.411 3.411 3.473 3.492 3.494 3.494 3.504 3.504 + 9 B2g 9 B3g 14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g + 3.587 3.589 3.660 3.809 3.838 3.838 3.884 3.899 + 27 Ag 28 Ag 13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u + 3.899 3.937 3.937 3.957 3.973 3.974 4.090 4.164 + 22 B2u 11 B3g 11 B2g 30 Ag 14 B1g 15 B1u 7 Au 16 B1u + 4.201 4.201 4.205 4.288 4.288 4.296 4.342 4.365 + 23 B3u 23 B2u 15 B1g 12 B2g 12 B3g 17 B1u 31 Ag 24 B3u + 4.365 4.424 4.552 4.662 4.701 4.701 4.704 4.704 + 24 B2u 16 B1g 32 Ag 33 Ag 25 B2u 25 B3u 13 B3g 13 B2g + 4.714 4.799 4.855 4.985 4.985 5.000 5.023 5.248 + 18 B1u 17 B1g 34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag + 5.395 5.429 5.429 5.446 5.446 5.595 5.658 6.012 + 36 Ag 27 B3u 27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag + 6.046 6.046 6.081 6.502 6.502 6.710 7.304 9.604 + 28 B2u 28 B3u 20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag + 12.447 12.447 14.241 + 30 B3u 30 B2u 40 Ag + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -153.7046877865 a.u. + Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 91.566609, 91.566609, 20.344141] + Total [a.u.]: 203.477359 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.6687938394 a.u. + Total energy: -154.3734816259 a.u. + Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 91.507751, 91.507751, 20.038253] + Total [a.u.]: 203.053755 +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.878e-01 5.550e-01 0.1282 n n Guess. + 1 4 0 8.324e-02 1.392e-01 0.0066 n n + 2 6 0 2.415e-02 4.014e-02 -0.0008 n n + 3 8 0 5.068e-03 9.055e-03 -0.0016 n n + 4 10 0 8.439e-04 1.418e-03 -0.0016 n n + 5 4 0 3.918e-04 7.050e-04 -0.0016 n n Subspace collapsed. + 6 6 0 1.090e-04 1.975e-04 -0.0016 n n + 7 8 0 3.595e-05 6.524e-05 -0.0016 n n + 8 10 0 1.418e-05 2.620e-05 -0.0016 n n + 9 4 0 5.983e-06 1.146e-05 -0.0016 n n Subspace collapsed. + 10 6 0 2.422e-06 4.647e-06 -0.0016 n n + 11 8 1 7.925e-07 1.532e-06 -0.0016 n y + 12 10 2 2.031e-07 3.867e-07 -0.0016 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0016 a.u. (converged) + State 1: excitation energy = 0.0081 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.228e-01 6.080e-01 0.2032 n n Guess. + 1 4 0 5.293e-02 7.555e-02 0.0652 n n + 2 6 0 2.759e-02 4.109e-02 0.0601 n n + 3 8 0 3.933e-03 5.615e-03 0.0595 n n + 4 10 0 7.847e-04 1.156e-03 0.0595 n n + 5 4 0 1.723e-04 2.456e-04 0.0595 n n Subspace collapsed. + 6 6 0 4.923e-05 7.242e-05 0.0595 n n + 7 8 0 1.240e-05 2.019e-05 0.0595 n n + 8 10 0 3.818e-06 6.455e-06 0.0595 n n + 9 4 0 2.078e-06 3.554e-06 0.0595 n n Subspace collapsed. + 10 6 1 8.424e-07 1.415e-06 0.0595 n y + 11 8 2 1.820e-07 3.167e-07 0.0595 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0595 a.u. (converged) + State 1: excitation energy = 0.0686 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.126e-01 4.427e-01 0.3492 n n Guess. + 1 4 0 6.428e-02 9.788e-02 0.2409 n n + 2 6 0 2.484e-02 3.730e-02 0.2364 n n + 3 8 0 1.212e-02 1.813e-02 0.2353 n n + 4 10 0 4.276e-03 6.785e-03 0.2352 n n + 5 4 0 4.359e-03 7.324e-03 0.2351 n n Subspace collapsed. + 6 6 0 3.719e-03 7.235e-03 0.2351 n n + 7 8 0 8.783e-03 1.751e-02 0.2351 n n + 8 10 0 2.936e-02 5.872e-02 0.2351 n n + 9 4 0 1.628e-02 3.256e-02 0.2351 n n Subspace collapsed. + 10 6 0 1.119e-02 2.237e-02 0.2351 n n + 11 8 0 4.946e-03 9.891e-03 0.2351 n n + 12 10 0 3.064e-03 6.129e-03 0.2351 n n + 13 4 0 2.662e-03 5.325e-03 0.2351 n n Subspace collapsed. + 14 6 0 4.779e-03 9.558e-03 0.2351 n n + 15 8 0 4.529e-03 9.058e-03 0.2351 n n + 16 10 0 2.323e-03 4.646e-03 0.2351 n n + 17 4 0 1.413e-03 2.825e-03 0.2351 n n Subspace collapsed. + 18 6 0 8.376e-04 1.675e-03 0.2351 n n + 19 8 1 3.264e-04 6.528e-04 0.2351 y n + 20 10 1 2.547e-04 5.095e-04 0.2351 y n + 21 4 1 1.980e-04 3.959e-04 0.2351 y n Subspace collapsed. + 22 6 1 3.579e-04 7.158e-04 0.2351 y n + 23 8 1 3.045e-04 6.090e-04 0.2351 y n + 24 10 1 2.727e-04 5.454e-04 0.2351 y n + 25 4 1 1.162e-04 2.325e-04 0.2351 y n Subspace collapsed. + 26 6 1 9.380e-05 1.876e-04 0.2351 y n + 27 8 1 3.270e-05 6.540e-05 0.2351 y n + 28 10 1 3.546e-05 7.092e-05 0.2351 y n + 29 4 1 2.418e-05 4.837e-05 0.2351 y n Subspace collapsed. + 30 6 1 5.623e-05 1.125e-04 0.2351 y n + 31 8 1 3.313e-05 6.626e-05 0.2351 y n + 32 10 1 3.900e-05 7.801e-05 0.2351 y n + 33 4 1 1.426e-05 2.852e-05 0.2351 y n Subspace collapsed. + 34 6 1 1.398e-05 2.797e-05 0.2351 y n + 35 8 1 4.449e-06 8.897e-06 0.2351 y n + 36 10 1 5.539e-06 1.108e-05 0.2351 y n + 37 4 1 3.743e-06 7.485e-06 0.2351 y n Subspace collapsed. + 38 6 1 7.616e-06 1.523e-05 0.2351 y n + 39 8 1 6.290e-06 1.258e-05 0.2351 y n + 40 10 1 4.905e-06 9.810e-06 0.2351 y n + 41 4 1 2.002e-06 4.004e-06 0.2351 y n Subspace collapsed. + 42 6 1 1.358e-06 2.716e-06 0.2351 y n + 43 8 1 6.338e-07 1.268e-06 0.2351 y n + 44 10 1 5.368e-07 1.074e-06 0.2351 y n + 45 3 2 2.858e-07 5.717e-07 0.2351 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2351 a.u. (converged) + State 1: excitation energy = 0.2641 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.126e-01 4.427e-01 0.3492 n n Guess. + 1 4 0 6.428e-02 9.788e-02 0.2409 n n + 2 6 0 2.484e-02 3.730e-02 0.2364 n n + 3 8 0 1.212e-02 1.813e-02 0.2353 n n + 4 10 0 4.276e-03 6.785e-03 0.2352 n n + 5 4 0 4.359e-03 7.324e-03 0.2351 n n Subspace collapsed. + 6 6 0 3.719e-03 7.235e-03 0.2351 n n + 7 8 0 8.783e-03 1.751e-02 0.2351 n n + 8 10 0 2.936e-02 5.872e-02 0.2351 n n + 9 4 0 1.628e-02 3.256e-02 0.2351 n n Subspace collapsed. + 10 6 0 1.119e-02 2.237e-02 0.2351 n n + 11 8 0 4.946e-03 9.891e-03 0.2351 n n + 12 10 0 3.064e-03 6.129e-03 0.2351 n n + 13 4 0 2.662e-03 5.325e-03 0.2351 n n Subspace collapsed. + 14 6 0 4.779e-03 9.558e-03 0.2351 n n + 15 8 0 4.529e-03 9.058e-03 0.2351 n n + 16 10 0 2.323e-03 4.646e-03 0.2351 n n + 17 4 0 1.413e-03 2.825e-03 0.2351 n n Subspace collapsed. + 18 6 0 8.376e-04 1.675e-03 0.2351 n n + 19 8 1 3.264e-04 6.528e-04 0.2351 y n + 20 10 1 2.547e-04 5.095e-04 0.2351 y n + 21 4 1 1.980e-04 3.959e-04 0.2351 y n Subspace collapsed. + 22 6 1 3.579e-04 7.158e-04 0.2351 y n + 23 8 1 3.045e-04 6.090e-04 0.2351 y n + 24 10 1 2.727e-04 5.454e-04 0.2351 y n + 25 4 1 1.162e-04 2.325e-04 0.2351 y n Subspace collapsed. + 26 6 1 9.380e-05 1.876e-04 0.2351 y n + 27 8 1 3.270e-05 6.540e-05 0.2351 y n + 28 10 1 3.546e-05 7.092e-05 0.2351 y n + 29 4 1 2.418e-05 4.837e-05 0.2351 y n Subspace collapsed. + 30 6 1 5.623e-05 1.125e-04 0.2351 y n + 31 8 1 3.313e-05 6.626e-05 0.2351 y n + 32 10 1 3.900e-05 7.801e-05 0.2351 y n + 33 4 1 1.426e-05 2.852e-05 0.2351 y n Subspace collapsed. + 34 6 1 1.398e-05 2.797e-05 0.2351 y n + 35 8 1 4.449e-06 8.897e-06 0.2351 y n + 36 10 1 5.539e-06 1.108e-05 0.2351 y n + 37 4 1 3.743e-06 7.485e-06 0.2351 y n Subspace collapsed. + 38 6 1 7.616e-06 1.523e-05 0.2351 y n + 39 8 1 6.290e-06 1.258e-05 0.2351 y n + 40 10 1 4.905e-06 9.809e-06 0.2351 y n + 41 4 1 2.002e-06 4.004e-06 0.2351 y n Subspace collapsed. + 42 6 1 1.358e-06 2.716e-06 0.2351 y n + 43 8 1 6.338e-07 1.268e-06 0.2351 y n + 44 10 1 5.367e-07 1.073e-06 0.2351 y n + 45 3 2 2.860e-07 5.720e-07 0.2351 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2351 a.u. (converged) + State 1: excitation energy = 0.2641 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep Au ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.186e-01 4.506e-01 0.3801 n n Guess. + 1 4 0 1.207e-01 1.733e-01 0.2682 n n + 2 6 0 3.089e-02 4.630e-02 0.2559 n n + 3 8 0 2.236e-02 3.459e-02 0.2535 n n + 4 10 0 1.183e-02 1.913e-02 0.2527 n n + 5 4 0 1.192e-02 2.207e-02 0.2523 n n Subspace collapsed. + 6 6 0 9.685e-03 1.885e-02 0.2518 n n + 7 8 0 1.653e-02 3.251e-02 0.2510 n n + 8 10 0 1.415e-02 2.800e-02 0.2485 n n + 9 4 0 1.250e-02 2.438e-02 0.2478 n n Subspace collapsed. + 10 6 0 7.233e-03 1.296e-02 0.2473 n n + 11 8 0 6.922e-03 1.037e-02 0.2472 n n + 12 10 0 9.986e-03 1.891e-02 0.2471 n n + 13 4 0 7.168e-03 1.277e-02 0.2471 n n Subspace collapsed. + 14 6 0 6.134e-03 8.986e-03 0.2470 n n + 15 8 0 5.439e-03 8.015e-03 0.2469 n n + 16 10 0 4.119e-03 6.028e-03 0.2468 n n + 17 4 0 4.539e-03 8.019e-03 0.2468 n n Subspace collapsed. + 18 6 0 5.152e-03 1.002e-02 0.2468 n n + 19 8 0 6.921e-03 1.376e-02 0.2468 n n + 20 10 0 1.026e-02 2.049e-02 0.2468 n n + 21 4 0 7.134e-03 1.422e-02 0.2468 n n Subspace collapsed. + 22 6 0 4.994e-03 9.891e-03 0.2468 n n + 23 8 0 3.989e-03 7.894e-03 0.2468 n n + 24 10 0 3.085e-03 6.051e-03 0.2468 n n + 25 4 0 3.998e-03 7.971e-03 0.2468 n n Subspace collapsed. + 26 6 0 4.893e-03 9.777e-03 0.2468 n n + 27 8 0 5.970e-03 1.194e-02 0.2468 n n + 28 10 0 7.674e-03 1.534e-02 0.2468 n n + 29 4 0 5.284e-03 1.057e-02 0.2468 n n Subspace collapsed. + 30 6 0 3.706e-03 7.408e-03 0.2468 n n + 31 8 0 2.714e-03 5.425e-03 0.2468 n n + 32 10 0 2.064e-03 4.119e-03 0.2468 n n + 33 4 0 2.691e-03 5.380e-03 0.2468 n n Subspace collapsed. + 34 6 0 3.308e-03 6.615e-03 0.2468 n n + 35 8 0 3.696e-03 7.393e-03 0.2468 n n + 36 10 0 4.430e-03 8.859e-03 0.2468 n n + 37 4 0 3.048e-03 6.095e-03 0.2468 n n Subspace collapsed. + 38 6 0 2.159e-03 4.318e-03 0.2468 n n + 39 8 0 1.506e-03 3.012e-03 0.2468 n n + 40 10 0 1.125e-03 2.250e-03 0.2468 n n + 41 4 0 1.474e-03 2.949e-03 0.2468 n n Subspace collapsed. + 42 6 0 1.828e-03 3.655e-03 0.2468 n n + 43 8 0 1.965e-03 3.930e-03 0.2468 n n + 44 10 0 2.295e-03 4.590e-03 0.2468 n n + 45 4 0 1.580e-03 3.161e-03 0.2468 n n Subspace collapsed. + 46 6 0 1.127e-03 2.254e-03 0.2468 n n + 47 8 0 7.726e-04 1.545e-03 0.2468 n n + 48 10 0 5.668e-04 1.134e-03 0.2468 n n + 49 4 0 7.501e-04 1.500e-03 0.2468 n n Subspace collapsed. + 50 6 0 9.344e-04 1.869e-03 0.2468 n n + 51 8 0 9.915e-04 1.983e-03 0.2468 n n + 52 10 0 1.148e-03 2.295e-03 0.2468 n n + 53 4 0 7.906e-04 1.581e-03 0.2468 n n Subspace collapsed. + 54 6 0 5.657e-04 1.131e-03 0.2468 n n + 55 8 0 3.868e-04 7.737e-04 0.2468 n n + 56 10 0 2.787e-04 5.574e-04 0.2468 n n + 57 4 0 3.732e-04 7.464e-04 0.2468 n n Subspace collapsed. + 58 6 1 4.654e-04 9.307e-04 0.2468 y n + 59 8 1 4.919e-04 9.838e-04 0.2468 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2468 a.u. (converged) + State 1: excitation energy = 0.2492 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.093e-01 4.379e-01 0.3584 n n Guess. + 1 4 0 8.348e-02 1.237e-01 0.2525 n n + 2 6 0 2.674e-02 3.957e-02 0.2463 n n + 3 8 0 2.225e-02 3.289e-02 0.2443 n n + 4 10 0 9.544e-03 1.368e-02 0.2438 n n + 5 4 0 6.659e-03 1.028e-02 0.2437 n n Subspace collapsed. + 6 6 0 5.246e-03 8.879e-03 0.2436 n n + 7 8 0 3.949e-03 7.188e-03 0.2435 n n + 8 10 0 7.398e-03 1.438e-02 0.2432 n n + 9 4 0 7.209e-03 1.387e-02 0.2430 n n Subspace collapsed. + 10 6 0 1.178e-02 1.902e-02 0.2427 n n + 11 8 0 3.316e-02 6.353e-02 0.2399 n n + 12 10 0 4.098e-02 6.426e-02 0.2353 n n + 13 4 0 2.059e-02 2.975e-02 0.2335 n n Subspace collapsed. + 14 6 0 2.068e-02 3.480e-02 0.2325 n n + 15 8 0 1.381e-02 2.547e-02 0.2321 n n + 16 10 0 1.305e-02 2.600e-02 0.2321 n n + 17 4 0 1.144e-02 2.287e-02 0.2321 n n Subspace collapsed. + 18 6 0 1.497e-02 2.994e-02 0.2321 n n + 19 8 0 1.024e-02 2.048e-02 0.2321 n n + 20 10 0 1.410e-02 2.820e-02 0.2321 n n + 21 4 0 8.429e-03 1.686e-02 0.2321 n n Subspace collapsed. + 22 6 0 8.298e-03 1.659e-02 0.2321 n n + 23 8 0 5.311e-03 1.062e-02 0.2321 n n + 24 10 0 4.056e-03 8.110e-03 0.2321 n n + 25 4 0 4.461e-03 8.922e-03 0.2321 n n Subspace collapsed. + 26 6 0 4.607e-03 9.213e-03 0.2321 n n + 27 8 0 3.315e-03 6.629e-03 0.2321 n n + 28 10 0 3.681e-03 7.360e-03 0.2321 n n + 29 4 0 2.388e-03 4.775e-03 0.2320 n n Subspace collapsed. + 30 6 0 2.120e-03 4.239e-03 0.2320 n n + 31 8 0 1.404e-03 2.808e-03 0.2320 n n + 32 10 0 1.005e-03 2.009e-03 0.2320 n n + 33 4 0 1.158e-03 2.316e-03 0.2320 n n Subspace collapsed. + 34 6 0 1.140e-03 2.279e-03 0.2320 n n + 35 8 0 8.482e-04 1.696e-03 0.2320 n n + 36 10 0 9.103e-04 1.820e-03 0.2320 n n + 37 4 0 5.967e-04 1.193e-03 0.2320 n n Subspace collapsed. + 38 6 0 5.199e-04 1.040e-03 0.2320 n n + 39 8 0 3.493e-04 6.986e-04 0.2320 n n + 40 10 0 2.470e-04 4.939e-04 0.2320 n n + 41 4 0 2.871e-04 5.741e-04 0.2320 n n Subspace collapsed. + 42 6 0 2.803e-04 5.605e-04 0.2320 n n + 43 8 0 2.106e-04 4.212e-04 0.2320 n n + 44 10 0 2.244e-04 4.487e-04 0.2320 n n + 45 4 0 1.471e-04 2.942e-04 0.2320 n n Subspace collapsed. + 46 6 0 1.280e-04 2.559e-04 0.2320 n n + 47 8 0 8.620e-05 1.724e-04 0.2320 n n + 48 10 0 6.085e-05 1.217e-04 0.2320 n n + 49 4 0 7.073e-05 1.415e-04 0.2320 n n Subspace collapsed. + 50 6 0 6.909e-05 1.382e-04 0.2320 n n + 51 8 0 5.200e-05 1.040e-04 0.2320 n n + 52 10 0 5.530e-05 1.106e-04 0.2320 n n + 53 4 1 3.620e-05 7.240e-05 0.2320 n y Subspace collapsed. + 54 6 1 3.156e-05 6.312e-05 0.2320 n y + 55 8 1 2.123e-05 4.247e-05 0.2320 n y + 56 10 1 1.501e-05 3.000e-05 0.2320 n y + 57 4 1 1.741e-05 3.481e-05 0.2320 n y Subspace collapsed. + 58 6 1 1.706e-05 3.411e-05 0.2320 n y + 59 8 1 1.282e-05 2.563e-05 0.2320 n y +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2320 a.u. (not converged) + State 1: excitation energy = 0.2321 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.045e-01 6.138e-01 0.3461 n n Guess. + 1 4 0 8.313e-02 1.321e-01 0.2153 n n + 2 6 0 3.377e-02 5.215e-02 0.2070 n n + 3 8 0 8.543e-03 1.427e-02 0.2059 n n + 4 10 0 2.327e-03 3.928e-03 0.2059 n n + 5 4 0 8.361e-04 1.367e-03 0.2059 n n Subspace collapsed. + 6 6 0 4.516e-04 7.673e-04 0.2059 n n + 7 8 0 2.147e-04 3.816e-04 0.2059 n n + 8 10 0 9.646e-05 1.807e-04 0.2059 n n + 9 4 0 4.494e-05 8.666e-05 0.2059 n n Subspace collapsed. + 10 6 0 2.696e-05 5.165e-05 0.2059 n n + 11 8 0 1.030e-05 2.015e-05 0.2059 n n + 12 10 0 8.033e-06 1.594e-05 0.2059 n n + 13 4 1 2.255e-06 4.449e-06 0.2059 y n Subspace collapsed. + 14 6 1 1.652e-06 3.288e-06 0.2059 y n + 15 8 1 8.887e-07 1.772e-06 0.2059 y n + 16 10 2 4.430e-07 8.845e-07 0.2059 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2059 a.u. (converged) + State 1: excitation energy = 0.2872 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 4.045e-01 6.138e-01 0.3461 n n Guess. + 1 4 0 8.313e-02 1.321e-01 0.2153 n n + 2 6 0 3.377e-02 5.215e-02 0.2070 n n + 3 8 0 8.543e-03 1.427e-02 0.2059 n n + 4 10 0 2.327e-03 3.928e-03 0.2059 n n + 5 4 0 8.361e-04 1.367e-03 0.2059 n n Subspace collapsed. + 6 6 0 4.516e-04 7.673e-04 0.2059 n n + 7 8 0 2.147e-04 3.816e-04 0.2059 n n + 8 10 0 9.646e-05 1.807e-04 0.2059 n n + 9 4 0 4.494e-05 8.666e-05 0.2059 n n Subspace collapsed. + 10 6 0 2.696e-05 5.165e-05 0.2059 n n + 11 8 0 1.030e-05 2.015e-05 0.2059 n n + 12 10 0 8.033e-06 1.594e-05 0.2059 n n + 13 4 1 2.255e-06 4.449e-06 0.2059 y n Subspace collapsed. + 14 6 1 1.652e-06 3.288e-06 0.2059 y n + 15 8 1 8.887e-07 1.772e-06 0.2059 y n + 16 10 2 4.430e-07 8.845e-07 0.2059 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.2059 a.u. (converged) + State 1: excitation energy = 0.2872 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 3.86692e-07 + + Total energy: -154.3751157645 a.u. + Excitation energy: -0.044467 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9642, V2^2 = 0.0358 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B3g) B 0.6713 + 1 (B2g) A 1 (B2g) B 0.6713 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 1.24645e-07 + + Total energy: -154.3653443211 a.u. + Excitation energy: 0.221427 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9562, V2^2 = 0.0438 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6770 + 1 (B3g) A 1 (B3g) B -0.6770 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 3.16738e-07 + + Total energy: -154.3139607340 a.u. + Excitation energy: 1.619646 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9240, V2^2 = 0.0760 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B 0.6710 + 1 (B3g) A 1 (B2g) B 0.6710 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 1.79291e-07 + + Total energy: -154.3048974889 a.u. + Excitation energy: 1.866269 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9443, V2^2 = 0.0557 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B 0.6788 + 1 (B2g) A 1 (B3g) B -0.6788 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 5.05486e-08 + + Total energy: -154.1675830297 a.u. + Excitation energy: 5.602786 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9474, V2^2 = 0.0526 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 2 (B1u) B 0.7064 + 1 (B1u) A 1 (B2g) B -0.5967 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 6 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 5.05486e-08 + + Total energy: -154.1675830297 a.u. + Excitation energy: 5.602786 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9474, V2^2 = 0.0526 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 2 (B1u) B 0.7064 + 1 (B1u) A 1 (B3g) B -0.5967 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 7 (B1u) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 2.56346e-05 + + Total energy: -154.1415297639 a.u. + Excitation energy: 6.311731 eV + + + + V1^2 = 0.9352, V2^2 = 0.0648 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B3u) A 1 (B2g) B -0.6618 + 3 (B2u) A 1 (B3g) B 0.6618 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 8 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Au R^2 = 3.22333e-07 + + Total energy: -154.1414166839 a.u. + Excitation energy: 6.314808 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9406, V2^2 = 0.0594 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B3g) B 0.6679 + 3 (B3u) A 1 (B2g) B 0.6679 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 9 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2g R^2 = 4.65259e-13 + + Total energy: -154.1383544585 a.u. + Excitation energy: 6.398136 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9400, V2^2 = 0.0600 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 6 (Ag ) B 0.9075 + 1 (B3g) A 7 (Ag ) B -0.2582 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 10 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 4.65344e-13 + + Total energy: -154.1383544585 a.u. + Excitation energy: 6.398136 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9400, V2^2 = 0.0600 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 6 (Ag ) B 0.9075 + 1 (B2g) A 7 (Ag ) B 0.2582 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 11 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 4.78237e-07 + + Total energy: -154.1267079532 a.u. + Excitation energy: 6.715053 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9311, V2^2 = 0.0689 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B3u) A 1 (B3g) B -0.5248 + 3 (B2u) A 1 (B2g) B 0.5248 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 12 (Au) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 9.83807e-04 + + Total energy: -154.1242376050 a.u. + Excitation energy: 6.782275 eV + + + + V1^2 = 0.9255, V2^2 = 0.0745 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B2g) B 0.6297 + 3 (B3u) A 1 (B3g) B 0.6297 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 13 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 5.71684e-07 + + Total energy: -154.1093668361 a.u. + Excitation energy: 7.186929 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9341, V2^2 = 0.0659 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B1g) A 1 (B3g) B 0.9261 + 1 (B1g) A 2 (B3g) B -0.1694 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 14 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2g R^2 = 5.72011e-07 + + Total energy: -154.1093668361 a.u. + Excitation energy: 7.186929 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9341, V2^2 = 0.0659 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B1g) A 1 (B2g) B -0.9261 + 1 (B1g) A 2 (B2g) B -0.1694 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 15 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3u R^2 = 8.84518e-07 + + Total energy: -154.0863160418 a.u. + Excitation energy: 7.814173 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8992, V2^2 = 0.1008 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B1u) A 1 (B3g) B -0.7254 + 1 (B3g) A 2 (B1u) B -0.5802 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 16 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 8.84518e-07 + + Total energy: -154.0863160418 a.u. + Excitation energy: 7.814173 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8992, V2^2 = 0.1008 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B1u) A 1 (B2g) B -0.7254 + 1 (B2g) A 2 (B1u) B -0.5802 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 4539.59 s wall 35575.59 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.246 -11.246 -11.246 -11.245 -1.189 -0.895 -0.895 -0.715 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.705 -0.564 -0.550 -0.515 -0.515 -0.289 -0.289 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.164 0.170 0.176 0.176 0.181 0.298 0.298 0.357 + 6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 5 B3u 5 B2u 8 Ag + 0.379 0.408 0.427 0.481 0.481 0.490 0.491 0.491 + 2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u + 0.559 0.572 0.609 0.616 0.616 0.635 0.648 0.648 + 10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u + 0.721 0.728 0.760 0.872 0.872 0.892 0.892 0.962 + 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag + 1.066 1.108 1.111 1.170 1.170 1.173 1.198 1.198 + 14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u 4 B2g 4 B3g + 1.204 1.256 1.327 1.327 1.375 1.384 1.425 1.425 + 7 B1u 16 Ag 11 B2u 11 B3u 6 B1g 7 B1g 12 B3u 12 B2u + 1.459 1.523 1.523 1.533 1.608 1.608 1.673 1.816 + 2 Au 5 B2g 5 B3g 17 Ag 13 B3u 13 B2u 8 B1u 8 B1g + 1.820 1.825 1.957 2.021 2.021 2.241 2.309 2.427 + 18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag 9 B1u 6 B2g + 2.427 2.441 2.490 2.663 2.672 2.705 2.705 2.752 + 6 B3g 9 B1g 22 Ag 3 Au 10 B1u 15 B3u 15 B2u 11 B1u + 2.804 2.820 2.851 2.851 2.925 2.935 2.935 3.034 + 10 B1g 12 B1u 16 B3u 16 B2u 23 Ag 7 B3g 7 B2g 17 B3u + 3.034 3.115 3.117 3.211 3.278 3.285 3.285 3.316 + 17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u 18 B2u 8 B2g + 3.316 3.322 3.336 3.353 3.353 3.374 3.390 3.390 + 8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au 9 B2g 9 B3g + 3.451 3.461 3.477 3.477 3.486 3.486 3.584 3.586 + 14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g 27 Ag 28 Ag + 3.638 3.805 3.832 3.832 3.880 3.898 3.898 3.921 + 13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u 22 B2u 11 B3g + 3.921 3.942 3.959 3.970 4.077 4.163 4.200 4.200 + 11 B2g 30 Ag 15 B1u 14 B1g 7 Au 16 B1u 23 B3u 23 B2u + 4.204 4.283 4.284 4.284 4.338 4.357 4.357 4.424 + 15 B1g 17 B1u 12 B2g 12 B3g 31 Ag 24 B3u 24 B2u 16 B1g + 4.545 4.646 4.687 4.687 4.700 4.700 4.700 4.797 + 32 Ag 33 Ag 13 B3g 13 B2g 18 B1u 25 B2u 25 B3u 17 B1g + 4.851 4.977 4.977 4.983 5.012 5.245 5.391 5.427 + 34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag 36 Ag 27 B3u + 5.427 5.436 5.436 5.592 5.653 6.010 6.043 6.043 + 27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag 28 B2u 28 B3u + 6.071 6.499 6.499 6.707 7.302 9.596 12.437 12.437 + 20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag 30 B3u 30 B2u + 14.230 + 40 Ag + + Beta MOs, Unrestricted + -- Occupied -- +-11.236 -11.235 -11.235 -11.234 -1.142 -0.842 -0.842 -0.693 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.688 -0.533 -0.505 -0.505 -0.382 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.100 0.100 0.168 0.181 0.181 0.185 0.303 0.306 + 1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u + 0.306 0.372 0.384 0.431 0.442 0.516 0.522 0.522 + 5 B2u 8 Ag 2 B1g 3 B1g 3 B1u 9 Ag 6 B3u 6 B2u + 0.542 0.542 0.560 0.618 0.631 0.631 0.647 0.652 + 2 B2g 2 B3g 10 Ag 11 Ag 7 B3u 7 B2u 4 B1u 12 Ag + 0.658 0.658 0.731 0.765 0.826 0.878 0.878 0.920 + 8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g + 0.920 0.979 1.086 1.111 1.119 1.178 1.178 1.186 + 3 B3g 13 Ag 14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u + 1.220 1.233 1.233 1.281 1.334 1.334 1.379 1.386 + 7 B1u 4 B2g 4 B3g 16 Ag 11 B3u 11 B2u 6 B1g 7 B1g + 1.443 1.443 1.484 1.542 1.548 1.548 1.618 1.618 + 12 B3u 12 B2u 2 Au 17 Ag 5 B2g 5 B3g 13 B3u 13 B2u + 1.704 1.820 1.829 1.832 1.977 2.034 2.034 2.241 + 8 B1u 8 B1g 18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag + 2.362 2.467 2.479 2.479 2.510 2.694 2.702 2.727 + 9 B1u 9 B1g 6 B2g 6 B3g 22 Ag 3 Au 10 B1u 15 B3u + 2.727 2.770 2.814 2.853 2.853 2.861 2.933 2.961 + 15 B2u 11 B1u 10 B1g 16 B3u 16 B2u 12 B1u 23 Ag 7 B3g + 2.961 3.045 3.045 3.117 3.120 3.247 3.284 3.304 + 7 B2g 17 B3u 17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u + 3.304 3.339 3.339 3.346 3.355 3.367 3.367 3.392 + 18 B2u 8 B2g 8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au + 3.411 3.411 3.473 3.492 3.494 3.494 3.504 3.504 + 9 B2g 9 B3g 14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g + 3.587 3.589 3.660 3.809 3.838 3.838 3.884 3.899 + 27 Ag 28 Ag 13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u + 3.899 3.937 3.937 3.957 3.973 3.974 4.090 4.164 + 22 B2u 11 B3g 11 B2g 30 Ag 14 B1g 15 B1u 7 Au 16 B1u + 4.201 4.201 4.205 4.288 4.288 4.296 4.342 4.365 + 23 B3u 23 B2u 15 B1g 12 B2g 12 B3g 17 B1u 31 Ag 24 B3u + 4.365 4.424 4.552 4.662 4.701 4.701 4.704 4.704 + 24 B2u 16 B1g 32 Ag 33 Ag 25 B2u 25 B3u 13 B3g 13 B2g + 4.714 4.799 4.855 4.985 4.985 5.000 5.023 5.248 + 18 B1u 17 B1g 34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag + 5.395 5.429 5.429 5.446 5.446 5.595 5.658 6.012 + 36 Ag 27 B3u 27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag + 6.046 6.046 6.081 6.502 6.502 6.710 7.304 9.604 + 28 B2u 28 B3u 20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag + 12.447 12.447 14.241 + 30 B3u 30 B2u 40 Ag + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.177395 0.542097 + 2 C -0.177395 0.542097 + 3 C -0.177395 0.542097 + 4 C -0.177395 0.542097 + 5 H 0.177395 -0.042097 + 6 H 0.177395 -0.042097 + 7 H 0.177395 -0.042097 + 8 H 0.177395 -0.042097 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -21.5007 XY -0.0000 YY -21.5007 + XZ 0.0000 YZ 0.0000 ZZ -27.3636 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY -0.0000 XXZ -0.0000 XYZ 0.0000 + YYZ -0.0000 XZZ 0.0000 YZZ 0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -106.5499 XXXY -0.0000 XXYY -44.7104 + XYYY -0.0000 YYYY -106.5499 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -29.5932 XYZZ -0.0000 YYZZ -29.5932 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.8913 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\WedJan622:05:012021WedJan622:05:012021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\HF=-153.704688\\@ + + Total job time: 35594.42s(wall), 4557.48s(cpu) + Wed Jan 6 22:05:01 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + +