Running Job 1 of 1 AVTZ/CBD_sf_adc2_avtz.inp qchem AVTZ/CBD_sf_adc2_avtz.inp_30436.0 /mnt/beegfs/tmpdir/qchem30436/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc2_avtz.inp_30436.0 /mnt/beegfs/tmpdir/qchem30436/ 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 Thu Jan 28 10:29:19 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem30436// 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 -0.78248546 -0.67208001 0.00000000 C 0.78248546 -0.67208001 0.00000000 C -0.78248546 0.67208001 0.00000000 C 0.78248546 0.67208001 0.00000000 H -1.54227765 -1.43404123 -0.00000000 H 1.54227765 -1.43404123 0.00000000 H -1.54227765 1.43404123 0.00000000 H 1.54227765 1.43404123 -0.00000000 $end $rem JOBTYPE = sp METHOD = ADC(2) BASIS = aug-cc-pVTZ MEM_TOTAL = 4000 MEM_STATIC = 100 SF_STATES = [2,2,0,0,0,0,0,0] SPIN_FLIP = TRUE UNRESTRICTED = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 0.7824854600 0.6720800100 -0.0000000000 2 C -0.7824854600 0.6720800100 0.0000000000 3 C 0.7824854600 -0.6720800100 -0.0000000000 4 C -0.7824854600 -0.6720800100 0.0000000000 5 H 1.5422776500 1.4340412300 -0.0000000000 6 H -1.5422776500 1.4340412300 0.0000000000 7 H 1.5422776500 -1.4340412300 -0.0000000000 8 H -1.5422776500 -1.4340412300 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 98.83857161 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVTZ There are 92 shells and 276 basis functions Total memory of 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) 1.564971 C ( 3) 1.344160 2.062983 C ( 4) 2.062983 1.344160 1.564971 H ( 5) 1.076043 2.446448 2.238980 3.136920 H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 H ( 7) H ( 8) 3.084555 A cutoff of 1.0D-11 yielded 4260 shell pairs There are 38516 function pairs ( 51904 Cartesian) Smallest overlap matrix eigenvalue = 3.19E-06 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000022 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons 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 -155.1267750153 2.56E-02 2 -153.6210268922 1.66E-03 3 -153.6648050807 4.22E-04 4 -153.6686470796 1.28E-04 5 -153.6689108919 1.98E-05 6 -153.6689525176 4.59E-06 7 -153.6689642905 1.66E-06 8 -153.6689690780 6.55E-07 9 -153.6689701375 1.53E-07 10 -153.6689702010 3.44E-08 11 -153.6689701919 1.03E-08 12 -153.6689701680 4.63E-09 Convergence criterion met --------------------------------------- = 2.0192 SCF time: CPU 74.30 s wall 75.56 s SCF energy in the final basis set = -153.66897017 Total energy in the final basis set = -153.66897017 ================================================================================ | | | 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 -- -11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u 0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141 2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag 0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u 0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341 8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u 0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421 4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u 0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500 11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u 0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579 5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g 0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731 5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g 0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885 15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u 0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950 8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u 0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u 1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173 17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u 1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u 1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag 1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g 1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803 11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u 1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951 12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u 1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u 2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u 2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g 2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u 3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g 3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u 3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u 3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u 4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag 4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au 4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636 36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u 4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g 5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g 5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag 6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g 7.705 14.797 17.069 17.531 17.566 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u Beta MOs, Unrestricted -- Occupied -- -11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.692 -0.556 -0.535 -0.452 -0.382 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- 0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag 0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141 5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u 0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343 8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414 3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g 0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499 10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g 0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576 12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g 0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725 6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag 0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844 14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944 6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g 0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055 18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146 18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au 1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260 22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u 1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419 10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755 12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924 11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g 1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068 14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286 12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757 13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160 15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337 17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g 3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927 18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134 17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351 37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au 4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630 38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g 4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022 40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag 5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770 43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 6.958 6.983 7.707 14.806 17.076 17.539 17.575 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u -------------------------------------------------------------------------------- HF Summary -------------------------------------------------------------------------------- Energy: -153.6689701680 a.u. Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 101.840003, 84.995848, 20.777626] Total [a.u.]: 207.613477 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- MP(2) Summary -------------------------------------------------------------------------------- MP energy contribution: -0.6925097413 a.u. Total energy: -154.3614799093 a.u. Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 101.883653, 84.871923, 20.444900] Total [a.u.]: 207.200476 -------------------------------------------------------------------------------- Starting Davidson for excited states of irrep Ag ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.528e-01 5.134e-01 0.1840 n n Guess. 1 4 0 2.245e-01 3.880e-01 0.0395 n n 2 6 0 4.369e-02 6.451e-02 0.0126 n n 3 8 0 1.972e-02 3.212e-02 0.0087 n n 4 10 0 2.882e-03 4.552e-03 0.0084 n n 5 4 0 7.106e-04 1.069e-03 0.0084 n n Subspace collapsed. 6 6 0 2.569e-04 3.921e-04 0.0084 n n 7 8 0 8.224e-05 1.404e-04 0.0084 n n 8 10 0 3.570e-05 6.342e-05 0.0084 n n 9 4 0 1.417e-05 2.608e-05 0.0084 n n Subspace collapsed. 10 6 0 6.375e-06 1.183e-05 0.0084 n n 11 8 1 1.948e-06 3.778e-06 0.0084 y n 12 10 1 7.677e-07 1.495e-06 0.0084 y n 13 4 2 2.001e-07 3.864e-07 0.0084 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.0084 a.u. (converged) State 1: excitation energy = 0.0661 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B1g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.487e-01 5.889e-01 0.0941 n n Guess. 1 4 0 1.120e-01 1.828e-01 -0.0396 n n 2 6 0 4.262e-02 7.593e-02 -0.0467 n n 3 8 0 7.252e-02 1.447e-01 -0.0478 n n 4 10 0 2.110e-02 4.211e-02 -0.0478 n n 5 4 0 1.096e-02 2.188e-02 -0.0478 n n Subspace collapsed. 6 6 0 6.964e-03 1.392e-02 -0.0478 n n 7 8 0 2.199e-03 4.397e-03 -0.0478 n n 8 10 0 6.893e-04 1.378e-03 -0.0478 n n 9 4 0 3.761e-04 7.523e-04 -0.0478 n n Subspace collapsed. 10 6 0 1.870e-04 3.739e-04 -0.0478 n n 11 8 1 1.380e-04 2.761e-04 -0.0478 y n 12 10 1 5.892e-05 1.178e-04 -0.0478 y n 13 4 1 2.075e-05 4.149e-05 -0.0478 y n Subspace collapsed. 14 6 1 1.562e-05 3.124e-05 -0.0478 y n 15 8 1 7.415e-06 1.483e-05 -0.0478 y n 16 10 1 3.754e-06 7.508e-06 -0.0478 y n 17 4 1 1.732e-06 3.465e-06 -0.0478 y n Subspace collapsed. 18 6 1 1.075e-06 2.151e-06 -0.0478 y n 19 8 1 6.986e-07 1.397e-06 -0.0478 y n 20 10 2 3.346e-07 6.692e-07 -0.0478 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0478 a.u. (converged) State 1: excitation energy = 0.1040 a.u. (converged) ------------------------------------------------------------ -------------------------------------------------------------------------------- Excited State Summary -------------------------------------------------------------------------------- Performing a spin-flip ADC calculation -------------------------------------------------------------------------------- Excited state 1 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Ag R^2 = 4.40731e-11 Total energy: -154.4092987964 a.u. Excitation energy: -1.301218 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 = 0.9553, V2^2 = 0.0447 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (B2g) B 0.8692 1 (B3g) A 2 (B2g) B 0.3514 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 2 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1g R^2 = 1.03893e-07 Total energy: -154.3530483805 a.u. Excitation energy: 0.229434 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 = 0.9537, V2^2 = 0.0463 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B2g) B 0.6243 1 (B3g) A 1 (B3g) B -0.4804 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 3 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1g R^2 = 3.86424e-07 Total energy: -154.2954249623 a.u. Excitation energy: 1.797447 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 = 0.9416, V2^2 = 0.0584 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B2g) B -0.6349 1 (B3g) A 1 (B3g) B -0.5151 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 4 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) Ag R^2 = 6.69240e-07 Total energy: -154.2574978322 a.u. Excitation energy: 2.829496 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 = 0.9276, V2^2 = 0.0724 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B3g) B 0.6658 1 (B2g) A 2 (B3g) B -0.6291 ------------------------------------------------------------- ---------------------------------------------------------------------------- -------------------------------------------------------------------------------- Time of ADC calculation: CPU 3562.98 s wall 56127.77 s ================================================================================ -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u 0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141 2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag 0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u 0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341 8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u 0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421 4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u 0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500 11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u 0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579 5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g 0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731 5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g 0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885 15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u 0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950 8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u 0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u 1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173 17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u 1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u 1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag 1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g 1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803 11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u 1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951 12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u 1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u 2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u 2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g 2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u 3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g 3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u 3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u 3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u 4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag 4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au 4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636 36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u 4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g 5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g 5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag 6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g 7.705 14.797 17.069 17.531 17.566 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u Beta MOs, Unrestricted -- Occupied -- -11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.692 -0.556 -0.535 -0.452 -0.382 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- 0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag 0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141 5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u 0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343 8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414 3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g 0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499 10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g 0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576 12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g 0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725 6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag 0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844 14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944 6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g 0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055 18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146 18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au 1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260 22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u 1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419 10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755 12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924 11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g 1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068 14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286 12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757 13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160 15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337 17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g 3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927 18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134 17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351 37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au 4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630 38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g 4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022 40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag 5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770 43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 6.958 6.983 7.707 14.806 17.076 17.539 17.575 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.560237 0.559616 2 C -0.560237 0.559616 3 C -0.560237 0.559616 4 C -0.560237 0.559616 5 H 0.560237 -0.059616 6 H 0.560237 -0.059616 7 H 0.560237 -0.059616 8 H 0.560237 -0.059616 -------------------------------------------------------- Sum of atomic charges = -0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -0.0000 Dipole Moment (Debye) X -0.0000 Y -0.0000 Z -0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -20.6961 XY -0.0000 YY -22.7421 XZ 0.0000 YZ -0.0000 ZZ -27.9466 Octopole Moments (Debye-Ang^2) XXX -0.0000 XXY 0.0000 XYY -0.0000 YYY 0.0000 XXZ -0.0000 XYZ -0.0000 YYZ -0.0000 XZZ -0.0000 YZZ 0.0000 ZZZ -0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -133.4626 XXXY -0.0000 XXYY -32.2192 XYYY -0.0000 YYYY -116.4148 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -33.0532 XYZZ -0.0000 YYZZ -30.5991 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.0856 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriJan2902:06:052021FriJan2902:06:052021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.66897\\@ Total job time: 56205.23s(wall), 3638.77s(cpu) Fri Jan 29 02:06:05 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************