Running Job 1 of 1 qchem_0.in qchem qchem_0.in_1962.0 /tmp/qchem1962/ 0 /gpfsnyu/packages/qchem/5.2.0/exe/qcprog.exe_s qchem_0.in_1962.0 /tmp/qchem1962/ 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. Alam, B. Albrecht, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, K. Carter-Fenk, 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, 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, Kuan-Yu Liu, E. Livshits, M. Loipersberger, 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, S. K. Paul, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, B. Rana, D. R. Rehn, F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, T. Stauch, C. J. Stein, T. Stein, Yu-Chuan Su, S. P. Veccham, 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 5.2.2 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 20 14:49:11 2022 Host: x86_64-conda_cos6-linux-gnu 0 Scratch files written to /tmp/qchem1962// Nov2519 |scratch|qcdevops|jenkins|workspace|build_RNUM 0 Processing $rem in /gpfsnyu/packages/qchem/5.2.0/config/preferences: MEM_TOTAL 8000 NAlpha2: 400 NElect 400 Mult 1 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule 0 1 C 0.08019940 0.00218766 6.94120425 C 0.14226504 0.00705625 8.34008844 C 0.18792640 -1.17080638 9.07179209 C 0.15187943 -2.41719423 8.37539133 C 0.08871944 -2.41712475 6.95471555 C 0.06220358 -1.18844449 6.24982268 C 0.03357677 -1.17174218 4.76974119 N 0.02193732 -2.41699029 4.15967319 C 0.03210806 -3.66232024 4.76965125 C 0.06122097 -3.64575655 6.24975915 C 0.07845859 -4.83640222 6.94111956 C 0.14101744 -4.84163436 8.33998815 C 0.18772545 -3.66373189 9.07156601 C 0.28259277 -3.66382703 10.54291921 C 0.32649859 -2.41741334 11.23742728 C 0.28178563 -1.17087680 10.54321639 C 0.34353566 0.00646797 11.27315701 C 0.44382131 0.00204757 12.67027620 C 0.48580410 -1.18896822 13.35869200 C 0.42957488 -2.41753422 12.65530545 C 0.48737944 -3.64625522 13.35827853 C 0.44681317 -4.83715152 12.66957460 C 0.34605164 -4.84131894 11.27248501 H 0.32937195 -5.80454080 10.76697579 H 0.50078082 -5.77077301 13.23008547 C 0.60730436 -3.66273813 14.83557977 N 0.63837656 -2.41782122 15.44481422 C 0.60540843 -1.17272401 14.83603785 O 0.68009170 -0.15618685 15.49794635 H 0.73167711 -2.41792807 16.45512501 O 0.68377993 -4.67938835 15.49710993 H 0.49637842 0.93558744 13.23105421 H 0.32573516 0.96981688 10.76793886 H 0.16272650 -5.80440249 8.84632959 H 0.05169882 -5.77009731 6.37852815 O 0.02615317 -4.67874599 4.10154920 H 0.00354128 -2.41696114 3.14508379 O 0.02928999 -0.15524938 4.10172357 H 0.16448831 0.96977567 8.84648583 H 0.05436008 0.93597657 6.37870709 C 3.55132984 0.00017192 1.06500743 C 3.65228182 0.00417805 2.46208636 C 3.71673940 -1.17311148 3.19186009 C 3.67349782 -2.41946651 2.49725136 C 3.57042142 -2.41944066 1.07934755 C 3.51164841 -1.19077736 0.37634282 C 3.39157351 -1.17441397 -1.10094947 N 3.36164211 -2.41938303 -1.71011581 C 3.39577471 -3.66443923 -1.10131819 C 3.51519790 -3.64810511 0.37605040 C 3.55805259 -4.83904792 1.06450884 C 3.65812131 -4.84329740 2.46165549 C 3.71886859 -3.66590346 3.19159749 C 3.81233298 -3.66604815 4.66304431 C 3.84811516 -2.41955324 5.35930914 C 3.81201825 -1.17300927 4.66318863 C 3.85884001 0.00490680 5.39474075 C 3.92158038 -0.00035179 6.79359428 C 3.93881198 -1.19100229 7.48497437 C 3.91126307 -2.41959004 6.77995308 C 3.93772639 -3.64826670 7.48483310 C 3.91973490 -4.83888975 6.79343311 C 3.85786956 -4.84405883 5.39454328 H 3.83568647 -5.80680488 4.88817288 H 3.94546764 -5.77263471 7.35600296 C 3.96624454 -3.66495717 8.96491542 N 3.97803254 -2.41972754 9.57504361 C 3.96802465 -1.17439377 8.96506820 O 3.97418313 -0.15795119 9.63314236 H 3.99642943 -2.41979361 10.58963289 O 3.97032645 -4.68147128 9.63289902 H 3.94844668 0.93335171 7.35616408 H 3.83710002 0.96768909 4.88843442 H 3.67660843 -5.80659806 2.96694732 H 3.50632421 -5.77264717 0.50375676 O 3.32219447 -4.68103416 -1.76325470 H 3.26836623 -2.41941565 -2.72042645 O 3.31405047 -0.15785709 -1.76251131 H 3.66825826 0.96739895 2.96758372 H 3.49655257 0.93378459 0.50454994 $end $rem METHOD lrc-wpbeh omega 130 #n/1000 BASIS 6-31g* CIS_N_ROOTS 24 CIS_SINGLETS true CIS_TRIPLETS false ER_CIS_NUMSTATE 24 LOC_CIS_OV_SEPARATE false CIS_CONVERGENCE 6 MAX_CIS_CYCLES 1000 MAX_CIS_SUBSPACE 240 print_orbitals 10 molden_format true make_cube_files true plots true $end $localized_diabatization On the next line, list which excited adiabatic states we want to mix. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 $end $plots grid_range (-9,9) (-9,9) (-9,9) grid_points 90 90 90 attachment_detachment_density 1-24 $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C -0.4477627245 -2.4245583063 1.8632242799 2 C -1.8075876234 -2.4284961711 1.5291381211 3 C -2.5160958237 -1.2501221516 1.3439723392 4 C -1.8399477669 -0.0042111456 1.5180000542 5 C -0.4589654355 -0.0052261015 1.8574048731 6 C 0.2269793851 -1.2343626821 2.0184489657 7 C 1.6729652421 -1.2519731277 2.3355521854 8 N 2.2692097423 -0.0071018878 2.4687790177 9 C 1.6731623397 1.2385961150 2.3423379572 10 C 0.2272402324 1.2229416570 2.0246816797 11 C -0.4472508372 2.4140167950 1.8752986944 12 C -1.8069625061 2.4201806475 1.5407534784 13 C -2.5155172372 1.2427970780 1.3495463772 14 C -3.9400085423 1.2439323008 0.9691475212 15 C -4.6127655024 -0.0019893870 0.7877819034 16 C -3.9408537467 -1.2490136916 0.9645482192 17 C -4.6448649233 -2.4258094104 0.7589097461 18 C -5.9954928455 -2.4203803202 0.3877042461 19 C -6.6622631406 -1.2288856052 0.2146285456 20 C -5.9832083093 -0.0008421310 0.4097760329 21 C -6.6611595203 1.2283987604 0.2184208644 22 C -5.9934515258 2.4188134180 0.3952589255 23 C -4.6429442099 2.4219711614 0.7669437304 24 H -4.1502741779 3.3848663592 0.8840898470 25 H -6.5324801851 3.3528658285 0.2348587132 26 C -8.0865878905 1.2459769202 -0.1876796110 27 N -8.6782195620 0.0014765679 -0.3398014301 28 C -8.0878030741 -1.2440351271 -0.1912362356 29 O -8.7225407779 -2.2600358981 -0.3959280319 30 H -9.6508527885 0.0023557993 -0.6286209759 31 O -8.7202814407 2.2631623391 -0.3897059544 32 H -6.5353556607 -3.3534877363 0.2246410496 33 H -4.1530053708 -3.3894826999 0.8729769679 34 H -2.2991604554 3.3832818814 1.4226323490 35 H 0.0994287844 3.3473317123 2.0134158820 36 O 2.3273971771 2.2546239816 2.4808344083 37 H 3.2606682865 -0.0077510499 2.6849724481 38 O 2.3271200478 -2.2688556377 2.4680473948 39 H -2.3000459633 -3.3908769623 1.4063828028 40 H 0.0987075003 -3.3587211360 1.9964254621 41 C 5.9931987387 -2.4187386244 -0.3934150849 42 C 4.6427390986 -2.4217346906 -0.7652842449 43 C 3.9397945242 -1.2438960260 -0.9685085535 44 C 4.6127799248 0.0019683172 -0.7877748493 45 C 5.9832478715 0.0009160760 -0.4097636601 46 C 6.6610409909 -1.2282691354 -0.2174523884 47 C 8.0864313108 -1.2457280804 0.1887936862 48 N 8.6782189941 -0.0011731811 0.3397834858 49 C 8.0880090836 1.2442999231 0.1900720102 50 C 6.6624114565 1.2290601300 -0.2156197532 51 C 5.9957696158 2.4204836918 -0.3895590453 52 C 4.6450723681 2.4257414298 -0.7605575219 53 C 3.9408639899 1.2488944692 -0.9652129319 54 C 2.5160068789 1.2500763959 -1.3442540555 55 C 1.8399404032 0.0040577048 -1.5179957618 56 C 2.5154077460 -1.2429573162 -1.3493066198 57 C 1.8069004728 -2.4203542653 -1.5406202822 58 C 0.4472390295 -2.4141635964 -1.8753405244 59 C -0.2272725161 -1.2230836296 -2.0247214389 60 C 0.4589869341 0.0050399376 -1.8573825848 61 C -0.2269555457 1.2341728022 -2.0183726473 62 C 0.4478054734 2.4243593248 -1.8631486301 63 C 1.8076750707 2.4285980897 -1.5292571694 64 H 2.3001147918 3.3910056094 -1.4065464715 65 H -0.0987568640 3.3584780260 -1.9962595756 66 C -1.6729634402 1.2517711837 -2.3353694872 67 N -2.2692379561 0.0069187653 -2.4687537243 68 C -1.6731613480 -1.2387827193 -2.3424729031 69 O -2.3273290734 -2.2548270110 -2.4811636122 70 H -3.2606962108 0.0076048490 -2.6849478858 71 O -2.3271248895 2.2686745607 -2.4676570825 72 H -0.0993985939 -3.3474867158 -2.0135579878 73 H 2.2990579452 -3.3834697030 -1.4224757059 74 H 4.1532746458 3.3893679309 -0.8753126329 75 H 6.5357688633 3.3536522156 -0.2273135552 76 O 8.7229896924 2.2603607278 0.3936876140 77 H 9.6508569138 -0.0019128918 0.6285791057 78 O 8.7199513715 -2.2628223427 0.3918537129 79 H 4.1499433514 -3.3846303888 -0.8817383373 80 H 6.5320169260 -3.3527838577 -0.2322312517 ---------------------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 8224.87706349 hartrees There are 200 alpha and 200 beta electrons Requested basis set is 6-31G(d) There are 280 shells and 940 basis functions Total QAlloc Memory Limit 8000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB A cutoff of 1.0D-11 yielded 15427 shell pairs There are 188661 function pairs Smallest overlap matrix eigenvalue = 9.60E-05 Scale SEOQF with 1.000000e-02/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000342 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 400.000001 electrons ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: 0.2000 Hartree-Fock + 0.8000 wPBE + LR-HF Correlation: 1.0000 PBE Using SG-1 standard quadrature grid A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -2678.6246270157 2.73e-02 2 -2658.6157040600 2.99e-03 3 -2657.1692438360 5.32e-03 4 -2659.4282912395 5.44e-04 5 -2659.4540330513 2.34e-04 6 -2659.4588899036 7.16e-05 7 -2659.4593902136 2.59e-05 8 -2659.4594558941 1.07e-05 9 -2659.4594690931 3.54e-06 10 -2659.4594710878 1.61e-06 11 -2659.4594715690 6.98e-07 12 -2659.4594716582 2.15e-07 13 -2659.4594716698 1.23e-07 14 -2659.4594716724 2.58e-08 15 -2659.4594716725 9.96e-09 Convergence criterion met --------------------------------------- SCF time: CPU 4715.11s wall 4715.00s SCF energy in the final basis set = -2659.4594716725 Total energy in the final basis set = -2659.4594716725 Direct TDDFT/TDA calculation will be performed Exchange: 0.2000 Hartree-Fock + 0.8000 wPBE + LR-HF Correlation: 1.0000 PBE Using SG-1 standard quadrature grid Singlet excitation energies requested CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 24 0.002653 0.000306 2 0 24 0.000976 0.000077 3 0 24 0.000840 0.000110 4 0 24 0.000453 0.000070 5 2 22 0.000445 0.000110 6 10 14 0.000448 0.000098 7 12 12 0.000241 0.000051 8 12 12 0.000192 0.000077 9 15 9 0.000127 0.000062 10 16 8 0.000081 0.000031 11 17 7 0.000212 0.000094 12 18 6 0.000141 0.000066 13 19 5 0.000086 0.000049 14 19 5 0.000037 0.000019 15 21 3 0.000019 0.000008 16 23 1 0.000016 0.000007 17 22 2 0.000020 0.000010 18 21 3 0.000083 0.000055 19 21 3 0.000055 0.000024 20 22 2 0.000030 0.000014 21 22 2 0.000016 0.000005 22 22 2 0.000011 0.000002 23 24 0 0.000009 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 2.7640 Total energy for state 1: -2659.35789669 au Multiplicity: Singlet Trans. Mom.: 0.0001 X -0.0001 Y 0.0000 Z Strength : 0.0000000004 D( 200) --> V( 1) amplitude = 0.9586 Excited state 2: excitation energy (eV) = 2.9011 Total energy for state 2: -2659.35285748 au Multiplicity: Singlet Trans. Mom.: 4.9282 X -0.0032 Y 1.2075 Z Strength : 1.8298887560 D( 199) --> V( 1) amplitude = 0.8309 D( 200) --> V( 2) amplitude = 0.5084 Excited state 3: excitation energy (eV) = 2.9488 Total energy for state 3: -2659.35110531 au Multiplicity: Singlet Trans. Mom.: 1.3584 X -0.0005 Y 0.1792 Z Strength : 0.1356246361 D( 199) --> V( 1) amplitude = -0.5053 D( 200) --> V( 2) amplitude = 0.8263 Excited state 4: excitation energy (eV) = 3.0314 Total energy for state 4: -2659.34807045 au Multiplicity: Singlet Trans. Mom.: -0.0000 X -0.0001 Y -0.0000 Z Strength : 0.0000000004 D( 199) --> V( 2) amplitude = 0.9547 Excited state 5: excitation energy (eV) = 3.6409 Total energy for state 5: -2659.32567212 au Multiplicity: Singlet Trans. Mom.: 0.0318 X -0.0001 Y -0.0624 Z Strength : 0.0004376257 D( 197) --> V( 1) amplitude = -0.2550 D( 197) --> V( 2) amplitude = 0.6285 D( 197) --> V( 4) amplitude = -0.2609 D( 198) --> V( 1) amplitude = 0.5721 D( 198) --> V( 3) amplitude = -0.2737 Excited state 6: excitation energy (eV) = 3.6409 Total energy for state 6: -2659.32567161 au Multiplicity: Singlet Trans. Mom.: 0.0079 X 0.0000 Y -0.0155 Z Strength : 0.0000268866 D( 197) --> V( 1) amplitude = 0.5721 D( 197) --> V( 3) amplitude = -0.2737 D( 198) --> V( 1) amplitude = 0.2551 D( 198) --> V( 2) amplitude = 0.6285 D( 198) --> V( 4) amplitude = -0.2608 Excited state 7: excitation energy (eV) = 3.6747 Total energy for state 7: -2659.32442806 au Multiplicity: Singlet Trans. Mom.: -0.0237 X 0.0001 Y -0.0570 Z Strength : 0.0003430483 D( 194) --> V( 1) amplitude = 0.6144 D( 194) --> V( 2) amplitude = 0.2962 D( 195) --> V( 1) amplitude = -0.4795 D( 195) --> V( 2) amplitude = -0.3354 Excited state 8: excitation energy (eV) = 3.6747 Total energy for state 8: -2659.32442737 au Multiplicity: Singlet Trans. Mom.: 0.0285 X -0.0002 Y 0.0686 Z Strength : 0.0004976423 D( 194) --> V( 1) amplitude = 0.4797 D( 194) --> V( 2) amplitude = -0.3356 D( 195) --> V( 1) amplitude = 0.6142 D( 195) --> V( 2) amplitude = -0.2961 Excited state 9: excitation energy (eV) = 3.7125 Total energy for state 9: -2659.32304137 au Multiplicity: Singlet Trans. Mom.: -0.0004 X -0.0003 Y 0.0001 Z Strength : 0.0000000224 D( 190) --> V( 2) amplitude = 0.2543 D( 193) --> V( 2) amplitude = -0.4171 D( 196) --> V( 1) amplitude = 0.7180 D( 199) --> V( 8) amplitude = 0.2506 D( 200) --> V( 7) amplitude = 0.2717 Excited state 10: excitation energy (eV) = 3.7431 Total energy for state 10: -2659.32191604 au Multiplicity: Singlet Trans. Mom.: 0.0002 X 0.1241 Y -0.0004 Z Strength : 0.0014125676 D( 187) --> V( 2) amplitude = 0.2126 D( 190) --> V( 1) amplitude = 0.2975 D( 193) --> V( 1) amplitude = -0.5338 D( 196) --> V( 2) amplitude = 0.5769 D( 199) --> V( 7) amplitude = 0.2577 D( 200) --> V( 8) amplitude = 0.2762 Excited state 11: excitation energy (eV) = 3.9171 Total energy for state 11: -2659.31551957 au Multiplicity: Singlet Trans. Mom.: 0.0001 X 0.0000 Y -0.0002 Z Strength : 0.0000000048 D( 190) --> V( 2) amplitude = 0.2467 D( 192) --> V( 1) amplitude = 0.6878 D( 193) --> V( 2) amplitude = 0.4029 D( 199) --> V( 10) amplitude = -0.2516 D( 200) --> V( 9) amplitude = -0.2709 Excited state 12: excitation energy (eV) = 3.9642 Total energy for state 12: -2659.31379076 au Multiplicity: Singlet Trans. Mom.: -0.0007 X -0.9363 Y -0.0015 Z Strength : 0.0851497883 D( 190) --> V( 1) amplitude = 0.4763 D( 192) --> V( 2) amplitude = 0.5803 D( 193) --> V( 1) amplitude = 0.3313 D( 199) --> V( 9) amplitude = -0.2766 D( 200) --> V( 10) amplitude = -0.2932 Excited state 13: excitation energy (eV) = 4.0121 Total energy for state 13: -2659.31202966 au Multiplicity: Singlet Trans. Mom.: -0.0005 X -0.0806 Y 0.0001 Z Strength : 0.0006384652 D( 187) --> V( 2) amplitude = 0.5101 D( 189) --> V( 1) amplitude = 0.6807 D( 199) --> V( 7) amplitude = -0.2593 D( 200) --> V( 8) amplitude = -0.2786 Excited state 14: excitation energy (eV) = 4.0255 Total energy for state 14: -2659.31153889 au Multiplicity: Singlet Trans. Mom.: 0.0002 X 0.0005 Y 0.0002 Z Strength : 0.0000000280 D( 187) --> V( 1) amplitude = -0.6285 D( 189) --> V( 2) amplitude = -0.5696 D( 190) --> V( 2) amplitude = -0.2329 D( 199) --> V( 8) amplitude = 0.2313 D( 200) --> V( 7) amplitude = 0.2539 Excited state 15: excitation energy (eV) = 4.1059 Total energy for state 15: -2659.30858186 au Multiplicity: Singlet Trans. Mom.: 0.0023 X 0.0001 Y 0.0009 Z Strength : 0.0000006184 D( 194) --> V( 1) amplitude = 0.5325 D( 195) --> V( 2) amplitude = 0.8238 Excited state 16: excitation energy (eV) = 4.1061 Total energy for state 16: -2659.30857421 au Multiplicity: Singlet Trans. Mom.: 0.0013 X -0.0001 Y 0.0006 Z Strength : 0.0000002187 D( 199) --> V( 6) amplitude = -0.5794 D( 200) --> V( 5) amplitude = -0.7093 Excited state 17: excitation energy (eV) = 4.1065 Total energy for state 17: -2659.30856068 au Multiplicity: Singlet Trans. Mom.: 0.0705 X -0.0009 Y 0.0287 Z Strength : 0.0005825116 D( 194) --> V( 2) amplitude = 0.8293 D( 195) --> V( 1) amplitude = 0.5363 Excited state 18: excitation energy (eV) = 4.1121 Total energy for state 18: -2659.30835606 au Multiplicity: Singlet Trans. Mom.: -0.0000 X 0.0297 Y -0.0001 Z Strength : 0.0000891513 D( 199) --> V( 5) amplitude = -0.6202 D( 200) --> V( 6) amplitude = -0.6866 Excited state 19: excitation energy (eV) = 4.1653 Total energy for state 19: -2659.30639871 au Multiplicity: Singlet Trans. Mom.: 0.0004 X 0.0003 Y 0.0001 Z Strength : 0.0000000343 D( 183) --> V( 2) amplitude = -0.5463 D( 184) --> V( 1) amplitude = 0.5487 D( 184) --> V( 3) amplitude = -0.2415 D( 185) --> V( 2) amplitude = 0.2361 D( 186) --> V( 1) amplitude = -0.2490 Excited state 20: excitation energy (eV) = 4.1656 Total energy for state 20: -2659.30638844 au Multiplicity: Singlet Trans. Mom.: -0.0003 X -0.0368 Y -0.0003 Z Strength : 0.0001380361 D( 183) --> V( 1) amplitude = -0.5540 D( 183) --> V( 3) amplitude = 0.2425 D( 184) --> V( 2) amplitude = 0.5454 D( 185) --> V( 1) amplitude = 0.2370 D( 186) --> V( 2) amplitude = -0.2462 Excited state 21: excitation energy (eV) = 4.2068 Total energy for state 21: -2659.30487413 au Multiplicity: Singlet Trans. Mom.: -0.0001 X 0.0002 Y -0.0000 Z Strength : 0.0000000033 D( 180) --> V( 2) amplitude = -0.4403 D( 180) --> V( 4) amplitude = -0.2265 D( 181) --> V( 1) amplitude = -0.7147 D( 181) --> V( 3) amplitude = -0.2345 Excited state 22: excitation energy (eV) = 4.2076 Total energy for state 22: -2659.30484563 au Multiplicity: Singlet Trans. Mom.: -0.0001 X 0.0092 Y -0.0000 Z Strength : 0.0000088078 D( 180) --> V( 1) amplitude = -0.6982 D( 180) --> V( 3) amplitude = -0.2315 D( 181) --> V( 2) amplitude = -0.4534 D( 181) --> V( 4) amplitude = -0.2323 Excited state 23: excitation energy (eV) = 4.2279 Total energy for state 23: -2659.30409940 au Multiplicity: Singlet Trans. Mom.: -0.0000 X 0.0000 Y -0.0000 Z Strength : 0.0000000005 D( 188) --> V( 1) amplitude = 0.2961 D( 191) --> V( 2) amplitude = 0.2319 D( 199) --> V( 4) amplitude = 0.5108 D( 200) --> V( 3) amplitude = 0.7413 Excited state 24: excitation energy (eV) = 4.2371 Total energy for state 24: -2659.30375946 au Multiplicity: Singlet Trans. Mom.: -0.0483 X 0.0001 Y -0.0426 Z Strength : 0.0004307171 D( 188) --> V( 2) amplitude = 0.3146 D( 191) --> V( 1) amplitude = 0.5307 D( 199) --> V( 3) amplitude = 0.5463 D( 200) --> V( 4) amplitude = 0.5331 --------------------------------------------------- SETman timing summary (seconds) CPU time 20379.45s System time 0.01s Wall time 20383.02s