/mnt/lustre/scratch/nvme/SLURM/4661474/usccqtle.F9W37Jw8fu OMP_STACKSIZE=0m GAUSS_PDEF=16 GAUSS_MDEF=14336MB GAUSS_RDEF=SCF=Direct Entering Gaussian System, Link 0=g16.exe Initial command: /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/4661474/usccqtle.F9W37Jw8fu/Gau-1885812.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/4661474/usccqtle.F9W37Jw8fu/" Default is to use a total of 16 processors: 16 via shared-memory 1 via Linda Entering Link 1 = /opt/cesga/2020/software/Core/g16/c1/l1.exe PID= 1885838. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Oct-2023 ****************************************** Default route: SCF=Direct ---------------------------------------------------------------------- #p M06/gen integral=grid=ultrafine pseudo=read scf=(intrep,xqc,maxconv entionalcycles=150) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-54,75=-5/1,2,3; 4//1; 5/5=2,8=3,13=1,17=20,38=5,85=150/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Oct 24 11:29:18 2023, MaxMem= 0 cpu: 0.1 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Zr 0 0.04361 1.3253 -1.17765 Zr 0 -0.39288 -3.36928 0.26373 Zr 0 -0.36883 -1.7211 -2.88601 Zr 0 -2.70525 -0.72809 -0.37538 Zr 0 2.2537 -1.107 -0.5171 Zr 0 -0.00701 -0.22766 1.85323 O 0 -1.57981 0.07944 -2.17364 O 0 0.01785 1.83089 -3.41358 O 0 -3.54613 1.28399 -0.8682 O 0 -0.23274 -0.14431 -4.46398 O 0 0.85167 -0.38217 -1.88561 O 0 -1.80993 2.64161 -1.30201 O 0 -1.15977 0.4677 0.27315 O 0 1.29579 0.63864 0.38111 O 0 1.9969 2.29728 -1.6391 O 0 3.4426 0.64092 -1.21441 O 0 1.55418 -2.13437 -3.9467 O 0 -3.60704 -0.03394 1.52674 O 0 -0.63867 -3.89656 -3.29571 O 0 -0.6517 -4.94263 -1.30737 O 0 -1.61662 -1.76826 1.31808 O 0 -2.41481 -1.89973 -3.77572 O 0 -1.37997 -2.16008 -1.12206 O 0 0.98951 -2.82911 -1.44547 O 0 -3.91078 -2.54139 0.1731 O 0 -3.88991 -1.25607 -2.2055 O 0 -2.44846 -4.20126 0.57297 O 0 3.19082 -3.09176 0.05897 O 0 3.21342 -1.74196 -2.47477 O 0 -1.91387 0.33395 2.9522 O 0 -0.05662 -1.81524 3.48697 O 0 -0.30557 -3.79644 2.45044 O 0 0.82128 -1.79157 0.81967 O 0 1.50954 -4.50437 0.55405 O 0 3.43725 -0.73383 1.32851 O 0 1.96323 -0.12869 2.8988 C 0 -4.00191 3.54127 -1.32216 C 0 -3.61476 4.70836 -1.98921 C 0 -5.31238 3.42438 -0.84558 C -1 -5.82897 5.62703 -1.6886 C 0 -0.03212 1.09454 -4.42444 C 0 -3.04279 2.40678 -1.14324 C 0 -4.52698 5.74376 -2.17641 C 0 -6.21767 4.46641 -1.01986 C 0 6.7082 3.04424 -2.06062 C 0 4.11533 4.0656 -2.1804 C 0 4.31918 2.72359 -1.84725 C 0 5.20282 4.89319 -2.44564 C 0 3.16683 1.82485 -1.54093 C -1 6.5005 4.3837 -2.38577 C 0 5.62221 2.21737 -1.79352 C 0 -0.74946 -4.90193 -2.55498 C 0 2.75784 -2.01027 -3.60816 C 0 -5.49767 0.63876 3.42124 C 0 -4.12826 0.67613 3.70642 C 0 -3.1372 0.31067 2.64966 C 0 -3.57 -1.70845 -3.3294 C 0 -3.59977 -3.72447 0.44428 C 0 -3.69819 1.01975 4.99208 C 0 2.71831 -4.17323 0.47344 C 0 5.03074 0.16154 5.73416 C 0 4.23704 -0.34917 3.50853 C 0 5.53967 -0.69079 3.12939 C 0 6.58153 -0.60191 4.04681 C 0 -0.11531 -3.06374 3.45309 C 0 3.98612 0.07075 4.81848 C 0 3.1287 -0.41277 2.50849 C -1 6.32989 -0.17182 5.3496 C -1 -5.99388 1.27312 5.6942 C 0 -6.42677 0.93703 4.41218 C 0 -4.6296 1.31746 5.98208 H 0 -5.60561 2.50269 -0.33628 H 0 -7.23762 4.37071 -0.6369 H 0 -2.59591 4.77979 -2.38106 H 0 -2.11122 0.53364 -2.8361 H 0 -4.22242 6.64763 -2.71193 H 0 7.72418 2.64169 -2.01765 H 0 5.03962 5.94272 -2.70726 H 0 3.09092 4.44496 -2.23553 H 0 5.76452 1.16404 -1.53838 H 0 2.57201 1.80216 0.99173 H 0 -5.81685 0.36276 2.41306 H 0 1.50773 -3.54991 -1.81895 H 0 -2.15903 -2.07224 2.05356 H 0 -2.62496 1.03849 5.19978 H 0 5.71788 -1.02113 2.10246 H 0 2.96136 0.32718 5.10055 H 0 4.83159 0.49378 6.7571 H 0 7.59828 -0.86914 3.74497 H 0 -7.49634 0.90233 4.18635 H 0 -4.29116 1.58088 6.98826 H 0 7.35352 5.03539 -2.59689 H 0 -6.54361 6.44233 -1.83401 H 0 7.14957 -0.09907 6.07053 H 0 -6.72453 1.50276 6.47553 H 0 0.1008 1.59629 -5.41078 H 0 -0.00165 -3.59308 4.4271 H 0 3.45574 -4.94391 0.79618 H 0 -4.44544 -4.43263 0.60039 H 0 3.50785 -2.17608 -4.4157 H 0 -4.41006 -1.95927 -4.01656 H 0 -0.94695 -5.87092 -3.06709 O 0 0.29685 3.25744 0.54425 O 0 0.12613 2.05329 2.43034 O 0 3.01852 2.651 1.21435 C 0 0.85671 4.56697 0.15425 C 0 0.17532 5.06644 -1.08261 C 0 0.65694 5.40182 1.40806 C 0 0.79319 4.3793 2.52059 C 0 0.37636 3.09793 1.87121 C 0 4.35082 2.46338 1.59701 H 0 1.92761 4.35983 -0.01796 H 0 0.59223 6.05406 -1.33716 H 0 0.34189 4.40041 -1.94512 H 0 -0.90845 5.17051 -0.91833 H 0 1.38509 6.22336 1.46674 H 0 -0.35443 5.84561 1.4004 H 0 1.84128 4.22298 2.82525 H 0 0.19768 4.56162 3.42602 H 0 4.818 1.60542 1.07882 H 0 4.93241 3.36533 1.33692 H 0 4.46209 2.29458 2.68711 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 ITRead= 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -2 -2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 NAtoms= 122 NQM= 118 NQMF= 4 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 90 90 90 90 90 90 16 16 16 16 AtmWgt= 89.9043000 89.9043000 89.9043000 89.9043000 89.9043000 89.9043000 15.9949146 15.9949146 15.9949146 15.9949146 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 40.0000000 40.0000000 40.0000000 40.0000000 40.0000000 40.0000000 8.0000000 8.0000000 8.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 16 16 16 16 16 16 16 16 AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 16 16 16 16 16 16 16 16 16 16 AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 16 16 16 16 16 16 12 12 12 12 AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 1 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 1 16 16 16 12 12 12 12 12 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 111 112 113 114 115 116 117 118 119 120 IAtWgt= 12 1 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 121 122 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 Leave Link 101 at Tue Oct 24 11:29:18 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l202.exe) Stoichiometry C41H42O33Zr6 Framework group C1[X(C41H42O33Zr6)] Deg. of freedom 360 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 40 0 0.043613 1.325302 -1.177653 2 40 0 -0.392876 -3.369284 0.263732 3 40 0 -0.368831 -1.721097 -2.886011 4 40 0 -2.705252 -0.728092 -0.375375 5 40 0 2.253703 -1.106997 -0.517102 6 40 0 -0.007010 -0.227655 1.853234 7 8 0 -1.579808 0.079441 -2.173642 8 8 0 0.017846 1.830887 -3.413577 9 8 0 -3.546132 1.283993 -0.868197 10 8 0 -0.232735 -0.144305 -4.463983 11 8 0 0.851674 -0.382170 -1.885611 12 8 0 -1.809932 2.641607 -1.302008 13 8 0 -1.159773 0.467698 0.273154 14 8 0 1.295785 0.638635 0.381114 15 8 0 1.996895 2.297276 -1.639102 16 8 0 3.442597 0.640919 -1.214407 17 8 0 1.554179 -2.134375 -3.946702 18 8 0 -3.607035 -0.033941 1.526743 19 8 0 -0.638665 -3.896556 -3.295712 20 8 0 -0.651696 -4.942629 -1.307368 21 8 0 -1.616623 -1.768263 1.318084 22 8 0 -2.414808 -1.899726 -3.775716 23 8 0 -1.379967 -2.160082 -1.122060 24 8 0 0.989513 -2.829108 -1.445471 25 8 0 -3.910775 -2.541388 0.173104 26 8 0 -3.889914 -1.256074 -2.205496 27 8 0 -2.448464 -4.201257 0.572974 28 8 0 3.190818 -3.091762 0.058965 29 8 0 3.213417 -1.741956 -2.474770 30 8 0 -1.913870 0.333946 2.952195 31 8 0 -0.056624 -1.815244 3.486970 32 8 0 -0.305568 -3.796437 2.450439 33 8 0 0.821282 -1.791570 0.819669 34 8 0 1.509541 -4.504372 0.554049 35 8 0 3.437254 -0.733830 1.328509 36 8 0 1.963231 -0.128693 2.898800 37 6 0 -4.001906 3.541272 -1.322157 38 6 0 -3.614763 4.708362 -1.989206 39 6 0 -5.312378 3.424375 -0.845581 40 6 0 -5.828970 5.627030 -1.688603 41 6 0 -0.032122 1.094541 -4.424442 42 6 0 -3.042794 2.406778 -1.143244 43 6 0 -4.526975 5.743758 -2.176408 44 6 0 -6.217669 4.466414 -1.019861 45 6 0 6.708203 3.044244 -2.060624 46 6 0 4.115334 4.065599 -2.180400 47 6 0 4.319176 2.723588 -1.847249 48 6 0 5.202816 4.893186 -2.445637 49 6 0 3.166834 1.824846 -1.540927 50 6 0 6.500503 4.383695 -2.385768 51 6 0 5.622206 2.217365 -1.793522 52 6 0 -0.749456 -4.901935 -2.554975 53 6 0 2.757836 -2.010271 -3.608164 54 6 0 -5.497669 0.638757 3.421235 55 6 0 -4.128257 0.676126 3.706420 56 6 0 -3.137202 0.310666 2.649663 57 6 0 -3.569999 -1.708452 -3.329399 58 6 0 -3.599768 -3.724471 0.444280 59 6 0 -3.698188 1.019749 4.992078 60 6 0 2.718313 -4.173225 0.473440 61 6 0 5.030740 0.161543 5.734156 62 6 0 4.237041 -0.349171 3.508530 63 6 0 5.539675 -0.690791 3.129390 64 6 0 6.581530 -0.601911 4.046810 65 6 0 -0.115312 -3.063742 3.453089 66 6 0 3.986121 0.070746 4.818482 67 6 0 3.128699 -0.412770 2.508489 68 6 0 6.329888 -0.171821 5.349600 69 6 0 -5.993877 1.273123 5.694199 70 6 0 -6.426765 0.937026 4.412180 71 6 0 -4.629605 1.317464 5.982076 72 1 0 -5.605613 2.502694 -0.336282 73 1 0 -7.237623 4.370707 -0.636897 74 1 0 -2.595907 4.779794 -2.381062 75 1 0 -2.111223 0.533640 -2.836099 76 1 0 -4.222423 6.647627 -2.711928 77 1 0 7.724181 2.641686 -2.017653 78 1 0 5.039618 5.942717 -2.707257 79 1 0 3.090922 4.444959 -2.235531 80 1 0 5.764515 1.164036 -1.538381 81 1 0 2.572012 1.802162 0.991726 82 1 0 -5.816846 0.362763 2.413056 83 1 0 1.507733 -3.549905 -1.818952 84 1 0 -2.159026 -2.072238 2.053563 85 1 0 -2.624963 1.038487 5.199783 86 1 0 5.717883 -1.021125 2.102463 87 1 0 2.961358 0.327183 5.100545 88 1 0 4.831589 0.493784 6.757103 89 1 0 7.598279 -0.869139 3.744974 90 1 0 -7.496341 0.902332 4.186349 91 1 0 -4.291162 1.580882 6.988257 92 1 0 7.353516 5.035391 -2.596888 93 1 0 -6.543608 6.442326 -1.834011 94 1 0 7.149573 -0.099070 6.070534 95 1 0 -6.724527 1.502761 6.475526 96 1 0 0.100799 1.596287 -5.410775 97 1 0 -0.001652 -3.593084 4.427101 98 1 0 3.455741 -4.943906 0.796182 99 1 0 -4.445443 -4.432627 0.600392 100 1 0 3.507845 -2.176084 -4.415701 101 1 0 -4.410061 -1.959269 -4.016562 102 1 0 -0.946954 -5.870920 -3.067093 103 8 0 0.296851 3.257435 0.544249 104 8 0 0.126131 2.053295 2.430344 105 8 0 3.018516 2.650996 1.214348 106 6 0 0.856714 4.566969 0.154247 107 6 0 0.175315 5.066444 -1.082609 108 6 0 0.656937 5.401820 1.408056 109 6 0 0.793192 4.379296 2.520589 110 6 0 0.376359 3.097928 1.871214 111 6 0 4.350817 2.463384 1.597008 112 1 0 1.927611 4.359834 -0.017955 113 1 0 0.592225 6.054057 -1.337161 114 1 0 0.341889 4.400412 -1.945116 115 1 0 -0.908453 5.170505 -0.918332 116 1 0 1.385090 6.223358 1.466737 117 1 0 -0.354429 5.845608 1.400396 118 1 0 1.841279 4.222976 2.825250 119 1 0 0.197680 4.561619 3.426024 120 1 0 4.817995 1.605423 1.078820 121 1 0 4.932414 3.365335 1.336916 122 1 0 4.462088 2.294584 2.687114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0265845 0.0224032 0.0213138 Leave Link 202 at Tue Oct 24 11:29:18 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 3 4 5 6 Def2TZVP **** Centers: 7 8 9 10 11 12 13 14 15 16 Centers: 17 18 19 20 21 22 23 24 25 26 Centers: 27 28 29 30 31 32 33 34 35 36 Centers: 103 104 105 37 38 39 40 41 42 43 Centers: 44 45 46 47 48 49 50 51 52 53 Centers: 54 55 56 57 58 59 60 61 62 63 Centers: 64 65 66 67 68 69 70 71 106 107 Centers: 108 109 110 111 72 73 74 75 76 77 Centers: 78 79 80 81 82 83 84 85 86 87 Centers: 88 89 90 91 92 93 94 95 96 97 Centers: 98 99 100 101 102 112 113 114 115 116 Centers: 117 118 119 120 121 122 Def2TZVP **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 2 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 3 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 4 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 5 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 6 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 8 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 8 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 8 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 8 No pseudopotential on this center. 34 8 No pseudopotential on this center. 35 8 No pseudopotential on this center. 36 8 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 1 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 1 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 1 No pseudopotential on this center. 92 1 No pseudopotential on this center. 93 1 No pseudopotential on this center. 94 1 No pseudopotential on this center. 95 1 No pseudopotential on this center. 96 1 No pseudopotential on this center. 97 1 No pseudopotential on this center. 98 1 No pseudopotential on this center. 99 1 No pseudopotential on this center. 100 1 No pseudopotential on this center. 101 1 No pseudopotential on this center. 102 1 No pseudopotential on this center. 103 8 No pseudopotential on this center. 104 8 No pseudopotential on this center. 105 8 No pseudopotential on this center. 106 6 No pseudopotential on this center. 107 6 No pseudopotential on this center. 108 6 No pseudopotential on this center. 109 6 No pseudopotential on this center. 110 6 No pseudopotential on this center. 111 6 No pseudopotential on this center. 112 1 No pseudopotential on this center. 113 1 No pseudopotential on this center. 114 1 No pseudopotential on this center. 115 1 No pseudopotential on this center. 116 1 No pseudopotential on this center. 117 1 No pseudopotential on this center. 118 1 No pseudopotential on this center. 119 1 No pseudopotential on this center. 120 1 No pseudopotential on this center. 121 1 No pseudopotential on this center. 122 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 3192 symmetry adapted cartesian basis functions of A symmetry. There are 2786 symmetry adapted basis functions of A symmetry. 2786 basis functions, 4518 primitive gaussians, 3192 cartesian basis functions 312 alpha electrons 312 beta electrons nuclear repulsion energy 19061.1593146164 Hartrees. IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 122 NActive= 122 NUniq= 122 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Oct 24 11:29:18 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 568711 NPrTT= 1717692 LenC2= 375839 LenP2D= 711290. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 13 by ecpmxn. NBasis= 2786 RedAO= T EigKep= 6.75D-06 NBF= 2786 NBsUse= 2786 1.00D-06 EigRej= -1.00D+00 NBFU= 2786 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 40. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2698 2672 2688 2695 2698 MxSgAt= 122 MxSgA2= 122. Leave Link 302 at Tue Oct 24 11:29:37 2023, MaxMem= 1879048192 cpu: 91.0 elap: 19.1 (Enter /opt/cesga/2020/software/Core/g16/c1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 24 11:29:38 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.9 (Enter /opt/cesga/2020/software/Core/g16/c1/l401.exe) ExpMin= 2.90D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 40. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4353.38758693236 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Oct 24 11:30:12 2023, MaxMem= 1879048192 cpu: 433.4 elap: 33.5 (Enter /opt/cesga/2020/software/Core/g16/c1/l502.exe) Two-electron integrals replicated using symmetry. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1879048192 LenX= 1858588170 LenY= 1848396114 Requested convergence on RMS density matrix=1.00D-08 within 150 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. E= -4350.42085222978 DIIS: error= 1.76D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4350.42085222978 IErMin= 1 ErrMin= 1.76D-02 ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D+00 BMatP= 4.38D+00 IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 GapD= 0.199 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.94D-01 MaxDP=4.81D+02 OVMax= 9.77D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 9.82D-02 CP: 2.73D+00 E= -4350.09897363683 Delta-E= 0.321878592946 Rises=F Damp=T DIIS: error= 7.51D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4350.42085222978 IErMin= 2 ErrMin= 7.51D-03 ErrMax= 7.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-01 BMatP= 4.38D+00 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.51D-02 Coeff-Com: -0.439D-01 0.104D+01 Coeff-En: 0.559D+00 0.441D+00 Coeff: 0.139D-02 0.999D+00 Gap= -0.117 Goal= None Shift= 0.000 RMSDP=9.81D-02 MaxDP=1.19D+02 DE= 3.22D-01 OVMax= 9.44D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.40D-03 CP: 1.05D+00 4.22D-03 E= -4314.97285020923 Delta-E= 35.126123427606 Rises=F Damp=F DIIS: error= 5.02D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -4350.42085222978 IErMin= 2 ErrMin= 7.51D-03 ErrMax= 5.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D+01 BMatP= 7.36D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.537D+00 0.452D+00 0.113D-01 Coeff: 0.537D+00 0.452D+00 0.113D-01 Gap= -0.027 Goal= None Shift= 0.000 RMSDP=2.41D-03 MaxDP=7.20D-01 DE= 3.51D+01 OVMax= 9.94D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.26D-03 CP: 9.72D-01 1.50D-03 1.65D-01 E= -4350.83583717988 Delta-E= -35.862986970653 Rises=F Damp=F DIIS: error= 1.71D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4350.83583717988 IErMin= 2 ErrMin= 7.51D-03 ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D+00 BMatP= 7.36D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.468D+00 0.663D-02 0.000D+00 0.525D+00 Coeff: 0.468D+00 0.663D-02 0.000D+00 0.525D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=8.56D-04 MaxDP=1.56D-01 DE=-3.59D+01 OVMax= 1.41D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 6.73D-04 CP: 9.33D-01 4.35D-04 -3.88D-03 7.74D-01 E= -4353.43595570407 Delta-E= -2.600118524191 Rises=F Damp=F DIIS: error= 5.37D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4353.43595570407 IErMin= 5 ErrMin= 5.37D-03 ErrMax= 5.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-01 BMatP= 7.36D-01 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02 Coeff-Com: 0.281D+00-0.151D+00 0.122D-02 0.299D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.266D+00-0.143D+00 0.115D-02 0.283D+00 0.593D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=3.66D-04 MaxDP=4.65D-02 DE=-2.60D+00 OVMax= 7.28D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.52D-04 CP: 9.50D-01 4.92D-04 3.45D-02 7.35D-01 6.52D-01 E= -4353.65754557749 Delta-E= -0.221589873421 Rises=F Damp=F DIIS: error= 1.81D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4353.65754557749 IErMin= 6 ErrMin= 1.81D-03 ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-02 BMatP= 2.99D-01 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: 0.143D+00-0.161D+00 0.403D-02 0.119D+00 0.373D+00 0.522D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.140D+00-0.159D+00 0.395D-02 0.117D+00 0.367D+00 0.530D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=2.12D-02 DE=-2.22D-01 OVMax= 5.92D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-04 CP: 9.51D-01 5.02D-04 3.33D-02 7.33D-01 7.17D-01 CP: 7.44D-01 E= -4353.66716886066 Delta-E= -0.009623283167 Rises=F Damp=F DIIS: error= 1.85D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4353.66716886066 IErMin= 6 ErrMin= 1.81D-03 ErrMax= 1.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-02 BMatP= 4.94D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: 0.834D-01-0.129D+00 0.278D-02 0.292D-01 0.748D-01 0.374D+00 Coeff-Com: 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.414D+00 Coeff-En: 0.586D+00 Coeff: 0.819D-01-0.126D+00 0.273D-02 0.287D-01 0.734D-01 0.375D+00 Coeff: 0.565D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.70D-05 MaxDP=1.12D-02 DE=-9.62D-03 OVMax= 2.34D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 4.54D-05 CP: 9.51D-01 4.38D-04 3.87D-02 7.35D-01 6.97D-01 CP: 8.07D-01 7.80D-01 E= -4353.68629911253 Delta-E= -0.019130251876 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4353.68629911253 IErMin= 8 ErrMin= 1.20D-03 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-02 BMatP= 3.57D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.552D-01-0.856D-01 0.952D-03 0.478D-03-0.770D-01 0.852D-01 Coeff-Com: 0.212D+00 0.808D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.546D-01-0.846D-01 0.941D-03 0.472D-03-0.761D-01 0.842D-01 Coeff: 0.210D+00 0.811D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.39D-05 MaxDP=1.07D-02 DE=-1.91D-02 OVMax= 5.19D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.17D-05 CP: 9.52D-01 3.72D-04 4.45D-02 7.23D-01 6.68D-01 CP: 8.19D-01 8.34D-01 1.13D+00 E= -4353.69340090505 Delta-E= -0.007101792518 Rises=F Damp=F DIIS: error= 8.01D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4353.69340090505 IErMin= 9 ErrMin= 8.01D-04 ErrMax= 8.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-03 BMatP= 1.32D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.01D-03 Coeff-Com: 0.306D-01-0.429D-01 0.596D-03-0.334D-02-0.798D-01-0.636D-01 Coeff-Com: -0.115D+00 0.413D+00 0.860D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.304D-01-0.425D-01 0.591D-03-0.332D-02-0.791D-01-0.631D-01 Coeff: -0.114D+00 0.410D+00 0.861D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=1.23D-02 DE=-7.10D-03 OVMax= 6.73D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 9.53D-01 2.97D-04 4.92D-02 7.12D-01 6.42D-01 CP: 8.16D-01 8.62D-01 1.48D+00 1.48D+00 E= -4353.69685137276 Delta-E= -0.003450467706 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4353.69685137276 IErMin=10 ErrMin= 4.02D-04 ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-03 BMatP= 5.48D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 Coeff-Com: 0.118D-01-0.133D-01 0.302D-03-0.165D-03-0.365D-01-0.867D-01 Coeff-Com: -0.206D+00-0.327D-01 0.688D+00 0.675D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.117D-01-0.133D-01 0.301D-03-0.164D-03-0.364D-01-0.864D-01 Coeff: -0.205D+00-0.325D-01 0.685D+00 0.676D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=7.22D-03 DE=-3.45D-03 OVMax= 3.31D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 7.58D-06 CP: 9.54D-01 2.53D-04 5.25D-02 7.06D-01 6.24D-01 CP: 8.10D-01 8.67D-01 1.69D+00 1.88D+00 1.04D+00 E= -4353.69822340577 Delta-E= -0.001372033013 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4353.69822340577 IErMin=11 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-04 BMatP= 1.72D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.325D-02-0.353D-02 0.134D-03 0.122D-02-0.529D-02-0.329D-01 Coeff-Com: -0.935D-01-0.108D+00 0.186D+00 0.352D+00 0.701D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.324D-02-0.353D-02 0.134D-03 0.122D-02-0.528D-02-0.328D-01 Coeff: -0.934D-01-0.108D+00 0.186D+00 0.351D+00 0.702D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=8.50D-06 MaxDP=1.82D-03 DE=-1.37D-03 OVMax= 1.44D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 3.47D-06 CP: 9.54D-01 2.42D-04 5.37D-02 7.04D-01 6.18D-01 CP: 8.08D-01 8.66D-01 1.76D+00 1.98D+00 1.15D+00 CP: 9.32D-01 E= -4353.69838363513 Delta-E= -0.000160229360 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4353.69838363513 IErMin=12 ErrMin= 3.81D-05 ErrMax= 3.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-05 BMatP= 2.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-03-0.601D-03 0.364D-04 0.963D-03 0.330D-02-0.285D-02 Coeff-Com: -0.190D-01-0.621D-01-0.241D-01 0.779D-01 0.467D+00 0.559D+00 Coeff: 0.435D-03-0.601D-03 0.364D-04 0.963D-03 0.330D-02-0.285D-02 Coeff: -0.190D-01-0.621D-01-0.241D-01 0.779D-01 0.467D+00 0.559D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=7.75D-04 DE=-1.60D-04 OVMax= 4.48D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 9.54D-01 2.38D-04 5.42D-02 7.03D-01 6.15D-01 CP: 8.07D-01 8.69D-01 1.77D+00 2.02D+00 1.16D+00 CP: 1.02D+00 8.89D-01 E= -4353.69840548650 Delta-E= -0.000021851363 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4353.69840548650 IErMin=13 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 2.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-04-0.174D-03 0.424D-05 0.474D-03 0.228D-02 0.107D-02 Coeff-Com: -0.319D-02-0.255D-01-0.286D-01 0.101D-01 0.197D+00 0.322D+00 Coeff-Com: 0.525D+00 Coeff: 0.721D-04-0.174D-03 0.424D-05 0.474D-03 0.228D-02 0.107D-02 Coeff: -0.319D-02-0.255D-01-0.286D-01 0.101D-01 0.197D+00 0.322D+00 Coeff: 0.525D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=8.02D-07 MaxDP=2.29D-04 DE=-2.19D-05 OVMax= 2.08D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 6.26D-07 CP: 9.54D-01 2.37D-04 5.42D-02 7.03D-01 6.15D-01 CP: 8.07D-01 8.68D-01 1.78D+00 2.02D+00 1.17D+00 CP: 1.03D+00 9.28D-01 9.37D-01 E= -4353.69840698149 Delta-E= -0.000001494995 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4353.69840698149 IErMin=14 ErrMin= 4.14D-06 ErrMax= 4.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 1.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-04-0.166D-04-0.467D-05 0.133D-03 0.852D-03 0.876D-03 Coeff-Com: 0.599D-03-0.582D-02-0.120D-01-0.625D-02 0.417D-01 0.997D-01 Coeff-Com: 0.299D+00 0.582D+00 Coeff: -0.135D-04-0.166D-04-0.467D-05 0.133D-03 0.852D-03 0.876D-03 Coeff: 0.599D-03-0.582D-02-0.120D-01-0.625D-02 0.417D-01 0.997D-01 Coeff: 0.299D+00 0.582D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=2.86D-05 DE=-1.49D-06 OVMax= 4.17D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 9.54D-01 2.37D-04 5.42D-02 7.03D-01 6.14D-01 CP: 8.07D-01 8.67D-01 1.78D+00 2.03D+00 1.17D+00 CP: 1.03D+00 9.35D-01 9.94D-01 9.16D-01 E= -4353.69840714198 Delta-E= -0.000000160493 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4353.69840714198 IErMin=15 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 2.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.923D-05 0.450D-05-0.110D-05 0.150D-04 0.222D-03 0.382D-03 Coeff-Com: 0.682D-03-0.218D-03-0.321D-02-0.476D-02 0.332D-03 0.192D-01 Coeff-Com: 0.108D+00 0.335D+00 0.545D+00 Coeff: -0.923D-05 0.450D-05-0.110D-05 0.150D-04 0.222D-03 0.382D-03 Coeff: 0.682D-03-0.218D-03-0.321D-02-0.476D-02 0.332D-03 0.192D-01 Coeff: 0.108D+00 0.335D+00 0.545D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=8.71D-08 MaxDP=9.58D-06 DE=-1.60D-07 OVMax= 1.57D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 6.79D-08 CP: 9.54D-01 2.37D-04 5.42D-02 7.03D-01 6.14D-01 CP: 8.07D-01 8.67D-01 1.78D+00 2.02D+00 1.17D+00 CP: 1.03D+00 9.44D-01 1.01D+00 9.50D-01 8.90D-01 E= -4353.69840715975 Delta-E= -0.000000017764 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4353.69840715975 IErMin=16 ErrMin= 3.69D-07 ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 2.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-05 0.156D-05 0.129D-06-0.566D-05 0.347D-04 0.117D-03 Coeff-Com: 0.284D-03 0.587D-03-0.375D-03-0.189D-02-0.438D-02-0.333D-03 Coeff-Com: 0.248D-01 0.116D+00 0.305D+00 0.561D+00 Coeff: -0.108D-05 0.156D-05 0.129D-06-0.566D-05 0.347D-04 0.117D-03 Coeff: 0.284D-03 0.587D-03-0.375D-03-0.189D-02-0.438D-02-0.333D-03 Coeff: 0.248D-01 0.116D+00 0.305D+00 0.561D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=4.65D-06 DE=-1.78D-08 OVMax= 6.51D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.65D-08 CP: 9.54D-01 2.37D-04 5.42D-02 7.03D-01 6.14D-01 CP: 8.07D-01 8.67D-01 1.78D+00 2.02D+00 1.17D+00 CP: 1.03D+00 9.45D-01 1.01D+00 9.58D-01 9.33D-01 CP: 9.13D-01 E= -4353.69840716197 Delta-E= -0.000000002226 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4353.69840716197 IErMin=17 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-10 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-06-0.652D-06 0.869D-07-0.622D-05-0.129D-04 0.118D-04 Coeff-Com: 0.736D-04 0.474D-03 0.314D-03-0.494D-03-0.325D-02-0.384D-02 Coeff-Com: -0.283D-02 0.181D-01 0.109D+00 0.361D+00 0.521D+00 Coeff: 0.506D-06-0.652D-06 0.869D-07-0.622D-05-0.129D-04 0.118D-04 Coeff: 0.736D-04 0.474D-03 0.314D-03-0.494D-03-0.325D-02-0.384D-02 Coeff: -0.283D-02 0.181D-01 0.109D+00 0.361D+00 0.521D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=2.32D-06 DE=-2.23D-09 OVMax= 2.48D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 9.99D-09 CP: 9.54D-01 2.37D-04 5.42D-02 7.03D-01 6.14D-01 CP: 8.07D-01 8.67D-01 1.78D+00 2.02D+00 1.17D+00 CP: 1.03D+00 9.45D-01 1.02D+00 9.63D-01 9.45D-01 CP: 9.99D-01 9.09D-01 E= -4353.69840716258 Delta-E= -0.000000000608 Rises=F Damp=F DIIS: error= 5.47D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4353.69840716258 IErMin=18 ErrMin= 5.47D-08 ErrMax= 5.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-11 BMatP= 6.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-06-0.153D-05-0.685D-07-0.228D-05-0.106D-04-0.801D-05 Coeff-Com: 0.524D-05 0.196D-03 0.209D-03-0.581D-04-0.127D-02-0.207D-02 Coeff-Com: -0.483D-02-0.532D-02 0.222D-01 0.128D+00 0.287D+00 0.576D+00 Coeff: 0.787D-06-0.153D-05-0.685D-07-0.228D-05-0.106D-04-0.801D-05 Coeff: 0.524D-05 0.196D-03 0.209D-03-0.581D-04-0.127D-02-0.207D-02 Coeff: -0.483D-02-0.532D-02 0.222D-01 0.128D+00 0.287D+00 0.576D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=6.90D-07 DE=-6.08D-10 OVMax= 7.96D-07 SCF Done: E(RM06) = -4353.69840716 A.U. after 18 cycles NFock= 18 Conv=0.57D-08 -V/T= 2.0505 KE= 4.144342141301D+03 PE=-4.825420640807D+04 EE= 2.069500654499D+04 Leave Link 502 at Tue Oct 24 15:12:20 2023, MaxMem= 1879048192 cpu: 209936.9 elap: 13327.6 (Enter /opt/cesga/2020/software/Core/g16/c1/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Oct 24 15:12:20 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30089 -19.24382 -19.20669 -19.20643 -19.20640 Alpha occ. eigenvalues -- -19.20629 -19.20575 -19.20512 -19.20503 -19.20444 Alpha occ. eigenvalues -- -19.20385 -19.20285 -19.20217 -19.20196 -19.20172 Alpha occ. eigenvalues -- -19.20167 -19.20160 -19.20070 -19.20062 -19.20059 Alpha occ. eigenvalues -- -19.20055 -19.19946 -19.19896 -19.19871 -19.19827 Alpha occ. eigenvalues -- -19.19762 -19.19574 -19.19458 -19.17231 -19.16851 Alpha occ. eigenvalues -- -19.16822 -19.16764 -19.14784 -10.41517 -10.37565 Alpha occ. eigenvalues -- -10.37133 -10.37071 -10.36803 -10.36624 -10.36613 Alpha occ. eigenvalues -- -10.36487 -10.36323 -10.36133 -10.36127 -10.36099 Alpha occ. eigenvalues -- -10.32896 -10.27751 -10.27456 -10.26815 -10.25823 Alpha occ. eigenvalues -- -10.25698 -10.25556 -10.25400 -10.25370 -10.25347 Alpha occ. eigenvalues -- -10.25341 -10.25300 -10.25297 -10.25284 -10.25224 Alpha occ. eigenvalues -- -10.25221 -10.25127 -10.25078 -10.25049 -10.24943 Alpha occ. eigenvalues -- -10.24923 -10.24899 -10.24854 -10.24840 -10.24806 Alpha occ. eigenvalues -- -10.24741 -10.24683 -10.24675 -10.24620 -2.13674 Alpha occ. eigenvalues -- -2.13563 -2.13500 -2.13156 -2.13077 -2.12988 Alpha occ. eigenvalues -- -1.29920 -1.29456 -1.29318 -1.29300 -1.28780 Alpha occ. eigenvalues -- -1.28737 -1.28645 -1.28099 -1.28054 -1.28013 Alpha occ. eigenvalues -- -1.28000 -1.27912 -1.27820 -1.27748 -1.27696 Alpha occ. eigenvalues -- -1.27441 -1.27221 -1.27165 -1.17304 -1.10411 Alpha occ. eigenvalues -- -1.10133 -1.10001 -1.09884 -1.09854 -1.09822 Alpha occ. eigenvalues -- -1.09635 -1.09613 -1.09535 -1.09435 -1.09395 Alpha occ. eigenvalues -- -1.09346 -1.03467 -1.02168 -1.02116 -1.01907 Alpha occ. eigenvalues -- -1.01773 -1.01685 -1.01659 -1.01569 -1.01444 Alpha occ. eigenvalues -- -1.01360 -1.01295 -1.01106 -1.00320 -0.99909 Alpha occ. eigenvalues -- -0.99603 -0.92344 -0.91963 -0.91773 -0.91729 Alpha occ. eigenvalues -- -0.89915 -0.87978 -0.87658 -0.87543 -0.87340 Alpha occ. eigenvalues -- -0.85442 -0.80916 -0.78014 -0.77679 -0.77579 Alpha occ. eigenvalues -- -0.77393 -0.76761 -0.76450 -0.76318 -0.76106 Alpha occ. eigenvalues -- -0.70166 -0.68023 -0.66267 -0.65646 -0.65303 Alpha occ. eigenvalues -- -0.65226 -0.65006 -0.62549 -0.62231 -0.62078 Alpha occ. eigenvalues -- -0.61876 -0.61762 -0.61315 -0.61284 -0.61191 Alpha occ. eigenvalues -- -0.60954 -0.60882 -0.60805 -0.60573 -0.58019 Alpha occ. eigenvalues -- -0.57722 -0.57610 -0.57347 -0.56853 -0.55752 Alpha occ. eigenvalues -- -0.54207 -0.53956 -0.53770 -0.53486 -0.52638 Alpha occ. eigenvalues -- -0.52578 -0.52373 -0.52056 -0.51984 -0.51832 Alpha occ. eigenvalues -- -0.51572 -0.51524 -0.51389 -0.51225 -0.51157 Alpha occ. eigenvalues -- -0.51045 -0.50816 -0.50529 -0.50414 -0.50404 Alpha occ. eigenvalues -- -0.50265 -0.50212 -0.49985 -0.49946 -0.49634 Alpha occ. eigenvalues -- -0.49593 -0.49424 -0.49147 -0.48714 -0.48588 Alpha occ. eigenvalues -- -0.48337 -0.48172 -0.47624 -0.47139 -0.47090 Alpha occ. eigenvalues -- -0.46960 -0.46801 -0.46552 -0.46394 -0.46320 Alpha occ. eigenvalues -- -0.46194 -0.46135 -0.46029 -0.45875 -0.45825 Alpha occ. eigenvalues -- -0.45702 -0.45597 -0.45407 -0.45368 -0.45118 Alpha occ. eigenvalues -- -0.45055 -0.44765 -0.44614 -0.44140 -0.43893 Alpha occ. eigenvalues -- -0.43669 -0.43604 -0.43479 -0.43431 -0.43209 Alpha occ. eigenvalues -- -0.43086 -0.41783 -0.41604 -0.41221 -0.41045 Alpha occ. eigenvalues -- -0.40790 -0.40636 -0.40486 -0.39498 -0.39352 Alpha occ. eigenvalues -- -0.39009 -0.38852 -0.38740 -0.38592 -0.38523 Alpha occ. eigenvalues -- -0.38394 -0.38360 -0.38270 -0.38036 -0.37832 Alpha occ. eigenvalues -- -0.37737 -0.36869 -0.36716 -0.36602 -0.36332 Alpha occ. eigenvalues -- -0.36229 -0.36154 -0.35968 -0.35797 -0.35624 Alpha occ. eigenvalues -- -0.35531 -0.34935 -0.34537 -0.34131 -0.33973 Alpha occ. eigenvalues -- -0.33957 -0.33657 -0.33610 -0.33350 -0.33322 Alpha occ. eigenvalues -- -0.33222 -0.33066 -0.32960 -0.32709 -0.32461 Alpha occ. eigenvalues -- -0.32399 -0.32234 -0.32138 -0.32052 -0.32012 Alpha occ. eigenvalues -- -0.31917 -0.31899 -0.31774 -0.31683 -0.31614 Alpha occ. eigenvalues -- -0.31594 -0.31477 -0.31437 -0.31302 -0.31218 Alpha occ. eigenvalues -- -0.31167 -0.31067 -0.30890 -0.30513 -0.30430 Alpha occ. eigenvalues -- -0.30222 -0.30000 -0.29712 -0.29617 -0.28708 Alpha occ. eigenvalues -- -0.28574 -0.28052 -0.27962 -0.27822 -0.27762 Alpha occ. eigenvalues -- -0.27585 -0.27421 -0.27396 -0.27292 -0.27176 Alpha occ. eigenvalues -- -0.27094 -0.26913 Alpha virt. eigenvalues -- -0.05665 -0.05076 -0.04642 -0.04474 -0.03314 Alpha virt. eigenvalues -- -0.03239 -0.02999 -0.02688 -0.02136 -0.02093 Alpha virt. eigenvalues -- -0.01918 -0.01753 -0.01620 -0.01519 -0.01468 Alpha virt. eigenvalues -- -0.01320 -0.01272 -0.01199 -0.00942 -0.00391 Alpha virt. eigenvalues -- -0.00374 -0.00177 0.00029 0.00347 0.00602 Alpha virt. eigenvalues -- 0.00744 0.00861 0.01166 0.01631 0.01751 Alpha virt. eigenvalues -- 0.01905 0.01928 0.02082 0.02302 0.02655 Alpha virt. eigenvalues -- 0.02736 0.02986 0.03140 0.03216 0.03410 Alpha virt. eigenvalues -- 0.03741 0.03799 0.03865 0.03964 0.04041 Alpha virt. eigenvalues -- 0.04158 0.04277 0.04399 0.04585 0.04643 Alpha virt. eigenvalues -- 0.04753 0.04882 0.04923 0.05107 0.05173 Alpha virt. eigenvalues -- 0.05346 0.05468 0.05544 0.05617 0.05750 Alpha virt. eigenvalues -- 0.06007 0.06205 0.06363 0.06455 0.06607 Alpha virt. eigenvalues -- 0.06841 0.07032 0.07193 0.07243 0.07535 Alpha virt. eigenvalues -- 0.07664 0.07936 0.07953 0.08143 0.08240 Alpha virt. eigenvalues -- 0.08352 0.08561 0.08680 0.08830 0.08836 Alpha virt. eigenvalues -- 0.08975 0.09215 0.09380 0.09443 0.09649 Alpha virt. eigenvalues -- 0.09723 0.10440 0.10811 0.10896 0.11093 Alpha virt. eigenvalues -- 0.11171 0.11351 0.11446 0.11534 0.11984 Alpha virt. eigenvalues -- 0.12123 0.12301 0.12641 0.12704 0.12907 Alpha virt. eigenvalues -- 0.13008 0.13159 0.13465 0.13701 0.13901 Alpha virt. eigenvalues -- 0.13978 0.14386 0.14512 0.14847 0.15081 Alpha virt. eigenvalues -- 0.15262 0.15667 0.15722 0.15943 0.16314 Alpha virt. eigenvalues -- 0.16324 0.16408 0.16664 0.16830 0.17099 Alpha virt. eigenvalues -- 0.17357 0.17553 0.17673 0.17775 0.17923 Alpha virt. eigenvalues -- 0.18182 0.18296 0.18447 0.18810 0.19333 Alpha virt. eigenvalues -- 0.19445 0.19779 0.19855 0.20054 0.20279 Alpha virt. eigenvalues -- 0.20431 0.20516 0.20728 0.20879 0.21084 Alpha virt. eigenvalues -- 0.21118 0.21408 0.21542 0.21697 0.21799 Alpha virt. eigenvalues -- 0.21944 0.22069 0.22334 0.22396 0.22490 Alpha virt. eigenvalues -- 0.22587 0.22957 0.23052 0.23157 0.23294 Alpha virt. eigenvalues -- 0.23379 0.23489 0.23609 0.23833 0.23922 Alpha virt. eigenvalues -- 0.24052 0.24372 0.24454 0.24573 0.24754 Alpha virt. eigenvalues -- 0.24831 0.24972 0.25100 0.25355 0.25454 Alpha virt. eigenvalues -- 0.25604 0.25867 0.25980 0.26195 0.26233 Alpha virt. eigenvalues -- 0.26270 0.26351 0.26586 0.26718 0.26813 Alpha virt. eigenvalues -- 0.26996 0.27107 0.27217 0.27395 0.27638 Alpha virt. eigenvalues -- 0.27713 0.27854 0.27903 0.28042 0.28128 Alpha virt. eigenvalues -- 0.28392 0.28532 0.28671 0.28895 0.28955 Alpha virt. eigenvalues -- 0.28998 0.29241 0.29437 0.29526 0.29573 Alpha virt. eigenvalues -- 0.29711 0.29857 0.30127 0.30132 0.30246 Alpha virt. eigenvalues -- 0.30560 0.30816 0.30981 0.31136 0.31337 Alpha virt. eigenvalues -- 0.31460 0.31474 0.31662 0.31918 0.32142 Alpha virt. eigenvalues -- 0.32176 0.32237 0.32450 0.32528 0.32794 Alpha virt. eigenvalues -- 0.33022 0.33109 0.33285 0.33541 0.33740 Alpha virt. eigenvalues -- 0.33931 0.34018 0.34100 0.34229 0.34440 Alpha virt. eigenvalues -- 0.34671 0.34770 0.34831 0.35149 0.35252 Alpha virt. eigenvalues -- 0.35405 0.35492 0.35618 0.35678 0.35813 Alpha virt. eigenvalues -- 0.35860 0.36107 0.36168 0.36341 0.36433 Alpha virt. eigenvalues -- 0.36565 0.36709 0.36781 0.36870 0.37137 Alpha virt. eigenvalues -- 0.37263 0.37364 0.37429 0.37459 0.37631 Alpha virt. eigenvalues -- 0.37741 0.37817 0.37886 0.37959 0.38051 Alpha virt. eigenvalues -- 0.38112 0.38298 0.38410 0.38512 0.38642 Alpha virt. eigenvalues -- 0.38787 0.38921 0.38934 0.39046 0.39180 Alpha virt. eigenvalues -- 0.39284 0.39433 0.39606 0.39658 0.39774 Alpha virt. eigenvalues -- 0.39942 0.39965 0.40059 0.40252 0.40398 Alpha virt. eigenvalues -- 0.40482 0.40637 0.40732 0.40877 0.41220 Alpha virt. eigenvalues -- 0.41274 0.41434 0.41475 0.41647 0.41841 Alpha virt. eigenvalues -- 0.41931 0.42063 0.42101 0.42415 0.42516 Alpha virt. eigenvalues -- 0.42604 0.42803 0.42866 0.42951 0.43147 Alpha virt. eigenvalues -- 0.43294 0.43596 0.43665 0.43744 0.43903 Alpha virt. eigenvalues -- 0.44114 0.44239 0.44364 0.44438 0.44625 Alpha virt. eigenvalues -- 0.44797 0.44945 0.45078 0.45260 0.45395 Alpha virt. eigenvalues -- 0.45406 0.45664 0.45735 0.45995 0.46077 Alpha virt. eigenvalues -- 0.46232 0.46548 0.46632 0.46747 0.46940 Alpha virt. eigenvalues -- 0.46996 0.47094 0.47297 0.47306 0.47388 Alpha virt. eigenvalues -- 0.47555 0.47892 0.47965 0.48086 0.48260 Alpha virt. eigenvalues -- 0.48354 0.48451 0.48582 0.48654 0.48817 Alpha virt. eigenvalues -- 0.48943 0.49067 0.49285 0.49349 0.49510 Alpha virt. eigenvalues -- 0.49597 0.49618 0.49816 0.50173 0.50367 Alpha virt. eigenvalues -- 0.50423 0.50657 0.50820 0.51027 0.51205 Alpha virt. eigenvalues -- 0.51369 0.51415 0.51762 0.51794 0.51924 Alpha virt. eigenvalues -- 0.52273 0.52480 0.52627 0.52900 0.53024 Alpha virt. eigenvalues -- 0.53400 0.53664 0.53675 0.54043 0.54098 Alpha virt. eigenvalues -- 0.54180 0.54422 0.54495 0.54810 0.54987 Alpha virt. eigenvalues -- 0.55126 0.55303 0.55578 0.55654 0.55829 Alpha virt. eigenvalues -- 0.56263 0.56294 0.56460 0.56549 0.56709 Alpha virt. eigenvalues -- 0.57239 0.57327 0.57384 0.57555 0.57889 Alpha virt. eigenvalues -- 0.58023 0.58105 0.58314 0.58502 0.58697 Alpha virt. eigenvalues -- 0.58850 0.58951 0.59061 0.59510 0.59637 Alpha virt. eigenvalues -- 0.59705 0.59947 0.60200 0.60580 0.60867 Alpha virt. eigenvalues -- 0.61047 0.61159 0.61375 0.61592 0.61793 Alpha virt. eigenvalues -- 0.61978 0.62027 0.62194 0.62329 0.62526 Alpha virt. eigenvalues -- 0.62742 0.62786 0.63047 0.63122 0.63428 Alpha virt. eigenvalues -- 0.63646 0.63734 0.63979 0.64224 0.64387 Alpha virt. eigenvalues -- 0.64563 0.64739 0.65133 0.65293 0.65413 Alpha virt. eigenvalues -- 0.65601 0.65883 0.65985 0.66231 0.66489 Alpha virt. eigenvalues -- 0.66560 0.66764 0.66948 0.67209 0.67407 Alpha virt. eigenvalues -- 0.67495 0.67625 0.67646 0.67863 0.67958 Alpha virt. eigenvalues -- 0.68154 0.68301 0.68451 0.68559 0.68649 Alpha virt. eigenvalues -- 0.69004 0.69133 0.69287 0.69529 0.69628 Alpha virt. eigenvalues -- 0.69990 0.70172 0.70290 0.70421 0.70709 Alpha virt. eigenvalues -- 0.70887 0.71089 0.71233 0.71327 0.71452 Alpha virt. eigenvalues -- 0.71560 0.71695 0.71746 0.72241 0.72399 Alpha virt. eigenvalues -- 0.72607 0.72679 0.72916 0.73113 0.73208 Alpha virt. eigenvalues -- 0.73333 0.73579 0.73878 0.73984 0.74221 Alpha virt. eigenvalues -- 0.74413 0.74629 0.74707 0.74865 0.75008 Alpha virt. eigenvalues -- 0.75206 0.75413 0.75847 0.75927 0.76017 Alpha virt. eigenvalues -- 0.76137 0.76426 0.76587 0.76803 0.77002 Alpha virt. eigenvalues -- 0.77224 0.77472 0.77595 0.77814 0.77891 Alpha virt. eigenvalues -- 0.78105 0.78310 0.78538 0.78987 0.79116 Alpha virt. eigenvalues -- 0.79302 0.79556 0.79637 0.79747 0.80186 Alpha virt. eigenvalues -- 0.80295 0.80489 0.80779 0.81020 0.81233 Alpha virt. eigenvalues -- 0.81390 0.81564 0.81781 0.81926 0.82072 Alpha virt. eigenvalues -- 0.82276 0.82394 0.82540 0.82662 0.83053 Alpha virt. eigenvalues -- 0.83203 0.83541 0.83803 0.84006 0.84213 Alpha virt. eigenvalues -- 0.84305 0.84421 0.84526 0.84896 0.85158 Alpha virt. eigenvalues -- 0.85193 0.85375 0.85512 0.85843 0.85949 Alpha virt. eigenvalues -- 0.86096 0.86346 0.86446 0.86586 0.86892 Alpha virt. eigenvalues -- 0.87133 0.87286 0.87317 0.87431 0.87646 Alpha virt. eigenvalues -- 0.87895 0.88017 0.88199 0.88284 0.88474 Alpha virt. eigenvalues -- 0.88684 0.88944 0.89189 0.89337 0.89592 Alpha virt. eigenvalues -- 0.89984 0.90076 0.90282 0.90345 0.90448 Alpha virt. eigenvalues -- 0.90865 0.91051 0.91159 0.91461 0.91577 Alpha virt. eigenvalues -- 0.91853 0.92059 0.92169 0.92293 0.92533 Alpha virt. eigenvalues -- 0.92670 0.92813 0.92997 0.93548 0.93657 Alpha virt. eigenvalues -- 0.93855 0.94026 0.94225 0.94363 0.94459 Alpha virt. eigenvalues -- 0.94707 0.94755 0.95083 0.95263 0.95547 Alpha virt. eigenvalues -- 0.95692 0.95820 0.96208 0.96328 0.96540 Alpha virt. eigenvalues -- 0.96755 0.96907 0.97383 0.97485 0.97568 Alpha virt. eigenvalues -- 0.97995 0.98021 0.98176 0.98569 0.98729 Alpha virt. eigenvalues -- 0.98845 0.99338 0.99509 0.99645 0.99921 Alpha virt. eigenvalues -- 1.00067 1.00260 1.00439 1.00747 1.00876 Alpha virt. eigenvalues -- 1.00975 1.01118 1.01364 1.01595 1.01709 Alpha virt. eigenvalues -- 1.01840 1.02178 1.02271 1.02539 1.02785 Alpha virt. eigenvalues -- 1.02826 1.03138 1.03430 1.03565 1.03741 Alpha virt. eigenvalues -- 1.04083 1.04209 1.04318 1.04392 1.04686 Alpha virt. eigenvalues -- 1.04722 1.05004 1.05235 1.05501 1.05655 Alpha virt. eigenvalues -- 1.05841 1.05897 1.06120 1.06250 1.06304 Alpha virt. eigenvalues -- 1.06406 1.06689 1.06912 1.07065 1.07216 Alpha virt. eigenvalues -- 1.07519 1.07669 1.07793 1.07948 1.08155 Alpha virt. eigenvalues -- 1.08369 1.08555 1.08595 1.08905 1.09150 Alpha virt. eigenvalues -- 1.09263 1.09720 1.09887 1.09987 1.10085 Alpha virt. eigenvalues -- 1.10239 1.10474 1.10705 1.10860 1.10992 Alpha virt. eigenvalues -- 1.11255 1.11382 1.11630 1.11872 1.12113 Alpha virt. eigenvalues -- 1.12195 1.12367 1.12567 1.12721 1.12977 Alpha virt. eigenvalues -- 1.13077 1.13584 1.13713 1.13859 1.13986 Alpha virt. eigenvalues -- 1.14440 1.14536 1.14692 1.14890 1.14942 Alpha virt. eigenvalues -- 1.15341 1.15640 1.15792 1.15934 1.15987 Alpha virt. eigenvalues -- 1.16334 1.16761 1.16968 1.17196 1.17414 Alpha virt. eigenvalues -- 1.17519 1.17698 1.17961 1.18012 1.18144 Alpha virt. eigenvalues -- 1.18433 1.18754 1.18955 1.19095 1.19354 Alpha virt. eigenvalues -- 1.19431 1.19682 1.19915 1.19959 1.20114 Alpha virt. eigenvalues -- 1.20363 1.20550 1.20626 1.20795 1.21022 Alpha virt. eigenvalues -- 1.21157 1.21196 1.21498 1.21665 1.21823 Alpha virt. eigenvalues -- 1.22185 1.22379 1.22508 1.22720 1.23053 Alpha virt. eigenvalues -- 1.23210 1.23557 1.23879 1.24017 1.24286 Alpha virt. eigenvalues -- 1.24418 1.24699 1.24953 1.25100 1.25401 Alpha virt. eigenvalues -- 1.25522 1.25593 1.25958 1.26044 1.26234 Alpha virt. eigenvalues -- 1.26348 1.26453 1.26783 1.26863 1.26916 Alpha virt. eigenvalues -- 1.27248 1.27498 1.27769 1.28071 1.28097 Alpha virt. eigenvalues -- 1.28133 1.28382 1.28773 1.28834 1.29074 Alpha virt. eigenvalues -- 1.29368 1.29599 1.29647 1.29863 1.30061 Alpha virt. eigenvalues -- 1.30409 1.30712 1.30800 1.31009 1.31190 Alpha virt. eigenvalues -- 1.31510 1.31849 1.32318 1.32501 1.32572 Alpha virt. eigenvalues -- 1.33102 1.33446 1.33475 1.33623 1.34165 Alpha virt. eigenvalues -- 1.34259 1.34531 1.34714 1.34806 1.35037 Alpha virt. eigenvalues -- 1.35226 1.35422 1.35793 1.36009 1.36093 Alpha virt. eigenvalues -- 1.36598 1.36775 1.37037 1.37265 1.37408 Alpha virt. eigenvalues -- 1.37712 1.37849 1.37935 1.38218 1.38419 Alpha virt. eigenvalues -- 1.38568 1.38808 1.39148 1.39497 1.39927 Alpha virt. eigenvalues -- 1.40067 1.40401 1.40434 1.40808 1.41070 Alpha virt. eigenvalues -- 1.41448 1.41579 1.41935 1.42353 1.42564 Alpha virt. eigenvalues -- 1.42894 1.43162 1.43221 1.43464 1.43577 Alpha virt. eigenvalues -- 1.43662 1.44024 1.44195 1.44464 1.44783 Alpha virt. eigenvalues -- 1.44843 1.45236 1.45347 1.45839 1.45882 Alpha virt. eigenvalues -- 1.46307 1.46343 1.46531 1.46799 1.46912 Alpha virt. eigenvalues -- 1.47222 1.47338 1.47614 1.47787 1.48193 Alpha virt. eigenvalues -- 1.48561 1.48735 1.48963 1.49289 1.49432 Alpha virt. eigenvalues -- 1.49608 1.49902 1.50142 1.50310 1.50385 Alpha virt. eigenvalues -- 1.50705 1.50773 1.51051 1.51137 1.51241 Alpha virt. eigenvalues -- 1.51628 1.51943 1.52011 1.52290 1.52446 Alpha virt. eigenvalues -- 1.52516 1.52792 1.52962 1.53243 1.53316 Alpha virt. eigenvalues -- 1.53565 1.53801 1.53919 1.54226 1.54480 Alpha virt. eigenvalues -- 1.54717 1.54870 1.55113 1.55425 1.55583 Alpha virt. eigenvalues -- 1.55879 1.56204 1.56446 1.56757 1.57065 Alpha virt. eigenvalues -- 1.57557 1.57816 1.57871 1.58099 1.58449 Alpha virt. eigenvalues -- 1.58483 1.58692 1.58802 1.59072 1.59133 Alpha virt. eigenvalues -- 1.59223 1.59666 1.59858 1.60012 1.60354 Alpha virt. eigenvalues -- 1.60801 1.60864 1.61138 1.61415 1.61662 Alpha virt. eigenvalues -- 1.61800 1.62130 1.62184 1.62420 1.62501 Alpha virt. eigenvalues -- 1.62876 1.62943 1.63263 1.63445 1.63639 Alpha virt. eigenvalues -- 1.63975 1.64135 1.64292 1.64579 1.64860 Alpha virt. eigenvalues -- 1.65109 1.65213 1.65415 1.65485 1.65853 Alpha virt. eigenvalues -- 1.66095 1.66342 1.66354 1.66733 1.66934 Alpha virt. eigenvalues -- 1.67115 1.67443 1.67472 1.67555 1.67688 Alpha virt. eigenvalues -- 1.67809 1.68075 1.68113 1.68319 1.68415 Alpha virt. eigenvalues -- 1.68533 1.68758 1.68934 1.69054 1.69162 Alpha virt. eigenvalues -- 1.69305 1.69641 1.69668 1.69847 1.70103 Alpha virt. eigenvalues -- 1.70407 1.70625 1.70896 1.71258 1.71341 Alpha virt. eigenvalues -- 1.71557 1.71747 1.71929 1.72220 1.72469 Alpha virt. eigenvalues -- 1.72847 1.73023 1.73320 1.73446 1.73713 Alpha virt. eigenvalues -- 1.74140 1.74433 1.74880 1.75279 1.75363 Alpha virt. eigenvalues -- 1.75812 1.76085 1.76711 1.77191 1.77292 Alpha virt. eigenvalues -- 1.77499 1.78202 1.78650 1.79074 1.79519 Alpha virt. eigenvalues -- 1.79852 1.80147 1.80337 1.80993 1.81097 Alpha virt. eigenvalues -- 1.81353 1.81805 1.82147 1.82555 1.82685 Alpha virt. eigenvalues -- 1.82946 1.83164 1.83504 1.83567 1.83785 Alpha virt. eigenvalues -- 1.84273 1.84481 1.84739 1.84856 1.85497 Alpha virt. eigenvalues -- 1.85553 1.85864 1.86090 1.86452 1.86741 Alpha virt. eigenvalues -- 1.87276 1.87523 1.87646 1.87761 1.88156 Alpha virt. eigenvalues -- 1.88325 1.88679 1.88738 1.89109 1.89299 Alpha virt. eigenvalues -- 1.89379 1.89768 1.90017 1.90209 1.90522 Alpha virt. eigenvalues -- 1.90779 1.90888 1.91122 1.91513 1.91888 Alpha virt. eigenvalues -- 1.92104 1.92264 1.92543 1.92738 1.92817 Alpha virt. eigenvalues -- 1.93132 1.93276 1.93421 1.93510 1.93956 Alpha virt. eigenvalues -- 1.94567 1.94874 1.95222 1.95338 1.95570 Alpha virt. eigenvalues -- 1.95759 1.96157 1.96400 1.96426 1.96675 Alpha virt. eigenvalues -- 1.96836 1.97142 1.97497 1.97544 1.97936 Alpha virt. eigenvalues -- 1.98065 1.98231 1.98774 1.99017 1.99162 Alpha virt. eigenvalues -- 1.99355 1.99587 1.99683 1.99778 2.00045 Alpha virt. eigenvalues -- 2.00353 2.00449 2.00894 2.01053 2.01085 Alpha virt. eigenvalues -- 2.01383 2.01988 2.02053 2.02374 2.02672 Alpha virt. eigenvalues -- 2.02769 2.03117 2.03346 2.03705 2.04134 Alpha virt. eigenvalues -- 2.04522 2.04717 2.04935 2.05195 2.05502 Alpha virt. eigenvalues -- 2.05575 2.05719 2.05934 2.06120 2.06504 Alpha virt. eigenvalues -- 2.06602 2.06933 2.07036 2.07536 2.07652 Alpha virt. eigenvalues -- 2.07908 2.08070 2.08483 2.08790 2.08896 Alpha virt. eigenvalues -- 2.09203 2.09334 2.09484 2.09570 2.09793 Alpha virt. eigenvalues -- 2.10017 2.10306 2.10699 2.10788 2.10973 Alpha virt. eigenvalues -- 2.11229 2.11446 2.11591 2.11804 2.12102 Alpha virt. eigenvalues -- 2.12203 2.12456 2.12790 2.12935 2.13176 Alpha virt. eigenvalues -- 2.13465 2.13572 2.13742 2.14123 2.14315 Alpha virt. eigenvalues -- 2.14543 2.14588 2.14901 2.15163 2.15480 Alpha virt. eigenvalues -- 2.15807 2.15974 2.16045 2.16384 2.16504 Alpha virt. eigenvalues -- 2.16640 2.17041 2.17212 2.17390 2.17452 Alpha virt. eigenvalues -- 2.17701 2.17983 2.18000 2.18084 2.18330 Alpha virt. eigenvalues -- 2.18476 2.18829 2.18920 2.19244 2.19691 Alpha virt. eigenvalues -- 2.19921 2.20312 2.20376 2.20610 2.20920 Alpha virt. eigenvalues -- 2.21058 2.21527 2.21981 2.22194 2.22232 Alpha virt. eigenvalues -- 2.22578 2.22994 2.23181 2.23357 2.23764 Alpha virt. eigenvalues -- 2.23924 2.23994 2.24090 2.24698 2.24873 Alpha virt. eigenvalues -- 2.24976 2.25175 2.25351 2.25578 2.25748 Alpha virt. eigenvalues -- 2.25895 2.26065 2.26451 2.26500 2.26706 Alpha virt. eigenvalues -- 2.26874 2.27160 2.27241 2.27655 2.27974 Alpha virt. eigenvalues -- 2.28014 2.28297 2.28592 2.28860 2.29199 Alpha virt. eigenvalues -- 2.29342 2.29582 2.30001 2.30201 2.30404 Alpha virt. eigenvalues -- 2.31165 2.31315 2.31585 2.31865 2.32443 Alpha virt. eigenvalues -- 2.33031 2.33254 2.33583 2.33745 2.34383 Alpha virt. eigenvalues -- 2.34581 2.34695 2.34947 2.35390 2.35414 Alpha virt. eigenvalues -- 2.35940 2.36375 2.36849 2.37147 2.37154 Alpha virt. eigenvalues -- 2.37568 2.37853 2.37916 2.38246 2.38653 Alpha virt. eigenvalues -- 2.39084 2.39529 2.39823 2.40200 2.40476 Alpha virt. eigenvalues -- 2.40997 2.41453 2.41679 2.41879 2.42657 Alpha virt. eigenvalues -- 2.42718 2.43067 2.43188 2.43617 2.43894 Alpha virt. eigenvalues -- 2.44087 2.44254 2.44563 2.44935 2.45092 Alpha virt. eigenvalues -- 2.45722 2.45887 2.46175 2.46356 2.46519 Alpha virt. eigenvalues -- 2.46828 2.46890 2.47477 2.47634 2.48065 Alpha virt. eigenvalues -- 2.48767 2.48993 2.49406 2.49742 2.49949 Alpha virt. eigenvalues -- 2.50256 2.50305 2.50532 2.50837 2.51158 Alpha virt. eigenvalues -- 2.51447 2.51808 2.51888 2.52446 2.52579 Alpha virt. eigenvalues -- 2.53002 2.53461 2.53744 2.53778 2.54129 Alpha virt. eigenvalues -- 2.54216 2.54446 2.54632 2.54999 2.55560 Alpha virt. eigenvalues -- 2.55805 2.55993 2.56347 2.56581 2.56635 Alpha virt. eigenvalues -- 2.57147 2.57246 2.57582 2.57952 2.58061 Alpha virt. eigenvalues -- 2.58183 2.58328 2.58562 2.58883 2.59193 Alpha virt. eigenvalues -- 2.59281 2.59416 2.59789 2.59870 2.60021 Alpha virt. eigenvalues -- 2.60141 2.60336 2.60446 2.60679 2.61057 Alpha virt. eigenvalues -- 2.61291 2.61324 2.61534 2.61961 2.62181 Alpha virt. eigenvalues -- 2.62465 2.62557 2.62728 2.63120 2.63313 Alpha virt. eigenvalues -- 2.63464 2.63647 2.63789 2.63908 2.64058 Alpha virt. eigenvalues -- 2.64231 2.64547 2.64691 2.64767 2.64943 Alpha virt. eigenvalues -- 2.65097 2.65132 2.65637 2.65744 2.66023 Alpha virt. eigenvalues -- 2.66223 2.66447 2.66564 2.66800 2.67121 Alpha virt. eigenvalues -- 2.67407 2.67491 2.67764 2.68049 2.68302 Alpha virt. eigenvalues -- 2.68520 2.69120 2.69259 2.69379 2.69441 Alpha virt. eigenvalues -- 2.69731 2.69914 2.69969 2.70082 2.70285 Alpha virt. eigenvalues -- 2.70324 2.70823 2.71192 2.71346 2.71444 Alpha virt. eigenvalues -- 2.71674 2.71777 2.72151 2.72366 2.72511 Alpha virt. eigenvalues -- 2.73004 2.73173 2.73375 2.73475 2.73801 Alpha virt. eigenvalues -- 2.74147 2.74255 2.74410 2.74637 2.74769 Alpha virt. eigenvalues -- 2.75176 2.75306 2.75472 2.75782 2.76082 Alpha virt. eigenvalues -- 2.76237 2.76615 2.76973 2.77590 2.77709 Alpha virt. eigenvalues -- 2.77963 2.78242 2.78346 2.78724 2.78842 Alpha virt. eigenvalues -- 2.79123 2.79379 2.79532 2.79981 2.80409 Alpha virt. eigenvalues -- 2.80637 2.80811 2.80921 2.80997 2.81478 Alpha virt. eigenvalues -- 2.81737 2.82055 2.82387 2.82615 2.82916 Alpha virt. eigenvalues -- 2.83203 2.83478 2.84133 2.84840 2.85096 Alpha virt. eigenvalues -- 2.85638 2.85733 2.85933 2.86167 2.86387 Alpha virt. eigenvalues -- 2.86677 2.86974 2.87170 2.87593 2.87785 Alpha virt. eigenvalues -- 2.87953 2.88178 2.88570 2.88835 2.88964 Alpha virt. eigenvalues -- 2.89349 2.89535 2.90042 2.90118 2.90570 Alpha virt. eigenvalues -- 2.91097 2.91128 2.91538 2.91876 2.92077 Alpha virt. eigenvalues -- 2.92422 2.92905 2.92954 2.93435 2.93960 Alpha virt. eigenvalues -- 2.94170 2.94524 2.94718 2.95016 2.95452 Alpha virt. eigenvalues -- 2.95730 2.96033 2.96286 2.97079 2.97281 Alpha virt. eigenvalues -- 2.97479 2.97591 2.97790 2.98043 2.98092 Alpha virt. eigenvalues -- 2.98702 2.99187 2.99558 2.99667 2.99852 Alpha virt. eigenvalues -- 3.00259 3.00433 3.00621 3.00745 3.00902 Alpha virt. eigenvalues -- 3.01054 3.01671 3.01768 3.02256 3.02608 Alpha virt. eigenvalues -- 3.03038 3.03241 3.03683 3.03806 3.03976 Alpha virt. eigenvalues -- 3.04181 3.04723 3.04866 3.04986 3.05064 Alpha virt. eigenvalues -- 3.05372 3.05580 3.05770 3.05924 3.06001 Alpha virt. eigenvalues -- 3.06336 3.06591 3.06631 3.06858 3.06953 Alpha virt. eigenvalues -- 3.07265 3.07306 3.07516 3.07643 3.07899 Alpha virt. eigenvalues -- 3.07992 3.08205 3.08474 3.08510 3.08682 Alpha virt. eigenvalues -- 3.08871 3.09024 3.09273 3.09340 3.09495 Alpha virt. eigenvalues -- 3.09596 3.10057 3.10149 3.10313 3.10501 Alpha virt. eigenvalues -- 3.10530 3.10589 3.10971 3.11153 3.11307 Alpha virt. eigenvalues -- 3.11524 3.11541 3.11828 3.11887 3.12107 Alpha virt. eigenvalues -- 3.12377 3.12558 3.12631 3.12968 3.13004 Alpha virt. eigenvalues -- 3.13465 3.13609 3.13631 3.13953 3.14240 Alpha virt. eigenvalues -- 3.14384 3.14663 3.14775 3.14943 3.15260 Alpha virt. eigenvalues -- 3.15398 3.15559 3.15722 3.15931 3.16118 Alpha virt. eigenvalues -- 3.16246 3.16577 3.16613 3.17046 3.17112 Alpha virt. eigenvalues -- 3.17242 3.17599 3.17616 3.17797 3.18155 Alpha virt. eigenvalues -- 3.18315 3.18611 3.19010 3.19450 3.19633 Alpha virt. eigenvalues -- 3.19721 3.20018 3.20244 3.20476 3.20691 Alpha virt. eigenvalues -- 3.20919 3.21071 3.21410 3.21488 3.21721 Alpha virt. eigenvalues -- 3.21894 3.22110 3.22337 3.22436 3.22500 Alpha virt. eigenvalues -- 3.22886 3.22966 3.23088 3.23357 3.23459 Alpha virt. eigenvalues -- 3.23505 3.23606 3.23816 3.23884 3.24215 Alpha virt. eigenvalues -- 3.24541 3.24620 3.25015 3.25065 3.25449 Alpha virt. eigenvalues -- 3.25631 3.25998 3.26232 3.26712 3.27165 Alpha virt. eigenvalues -- 3.27378 3.27451 3.27803 3.28226 3.28366 Alpha virt. eigenvalues -- 3.28602 3.28809 3.29059 3.29386 3.29458 Alpha virt. eigenvalues -- 3.29820 3.29900 3.30379 3.30626 3.30712 Alpha virt. eigenvalues -- 3.30845 3.31124 3.31307 3.31417 3.31820 Alpha virt. eigenvalues -- 3.31919 3.32060 3.32284 3.32442 3.32721 Alpha virt. eigenvalues -- 3.32902 3.33080 3.33423 3.33685 3.33750 Alpha virt. eigenvalues -- 3.34098 3.34228 3.34428 3.34548 3.34673 Alpha virt. eigenvalues -- 3.34792 3.34999 3.35025 3.35210 3.35328 Alpha virt. eigenvalues -- 3.35709 3.35796 3.36034 3.36414 3.36697 Alpha virt. eigenvalues -- 3.36731 3.36899 3.37295 3.37379 3.37590 Alpha virt. eigenvalues -- 3.37937 3.38086 3.38180 3.38529 3.38639 Alpha virt. eigenvalues -- 3.38903 3.39123 3.39276 3.39634 3.39863 Alpha virt. eigenvalues -- 3.40210 3.40518 3.40530 3.40782 3.40952 Alpha virt. eigenvalues -- 3.41125 3.41233 3.41396 3.41583 3.41679 Alpha virt. eigenvalues -- 3.41963 3.42167 3.42326 3.42388 3.43028 Alpha virt. eigenvalues -- 3.43269 3.43333 3.43571 3.43779 3.44082 Alpha virt. eigenvalues -- 3.44447 3.44549 3.44768 3.44890 3.44965 Alpha virt. eigenvalues -- 3.45060 3.45396 3.45577 3.45991 3.46232 Alpha virt. eigenvalues -- 3.46403 3.46642 3.46709 3.47027 3.47226 Alpha virt. eigenvalues -- 3.47369 3.47583 3.47921 3.48072 3.48132 Alpha virt. eigenvalues -- 3.48248 3.48617 3.49224 3.49332 3.49411 Alpha virt. eigenvalues -- 3.49555 3.49907 3.49992 3.50062 3.50561 Alpha virt. eigenvalues -- 3.50625 3.50970 3.51115 3.51607 3.51696 Alpha virt. eigenvalues -- 3.51862 3.51973 3.52603 3.52799 3.52918 Alpha virt. eigenvalues -- 3.53038 3.53543 3.54069 3.54553 3.54862 Alpha virt. eigenvalues -- 3.55014 3.55164 3.55640 3.55848 3.56011 Alpha virt. eigenvalues -- 3.56066 3.56120 3.56303 3.56767 3.56960 Alpha virt. eigenvalues -- 3.57334 3.57477 3.57613 3.57794 3.57971 Alpha virt. eigenvalues -- 3.58217 3.58273 3.58487 3.58734 3.59138 Alpha virt. eigenvalues -- 3.59199 3.59287 3.59741 3.59868 3.60022 Alpha virt. eigenvalues -- 3.60419 3.60654 3.60836 3.61102 3.61386 Alpha virt. eigenvalues -- 3.61558 3.61995 3.62303 3.62605 3.62845 Alpha virt. eigenvalues -- 3.63389 3.63920 3.64201 3.64490 3.64625 Alpha virt. eigenvalues -- 3.64720 3.64863 3.65081 3.65792 3.65987 Alpha virt. eigenvalues -- 3.66282 3.66711 3.67418 3.67781 3.67996 Alpha virt. eigenvalues -- 3.68207 3.68605 3.68869 3.69297 3.69713 Alpha virt. eigenvalues -- 3.70446 3.71186 3.71266 3.72112 3.72203 Alpha virt. eigenvalues -- 3.72477 3.72746 3.73038 3.73348 3.73808 Alpha virt. eigenvalues -- 3.73959 3.74179 3.75251 3.75429 3.75609 Alpha virt. eigenvalues -- 3.75956 3.76022 3.76678 3.77026 3.77096 Alpha virt. eigenvalues -- 3.77576 3.77926 3.78168 3.78462 3.79306 Alpha virt. eigenvalues -- 3.80022 3.81295 3.81544 3.82294 3.82519 Alpha virt. eigenvalues -- 3.82708 3.82985 3.83201 3.83500 3.83864 Alpha virt. eigenvalues -- 3.84078 3.84464 3.84903 3.85105 3.85304 Alpha virt. eigenvalues -- 3.85357 3.85683 3.85892 3.86201 3.86745 Alpha virt. eigenvalues -- 3.87590 3.88223 3.89335 3.89771 3.89876 Alpha virt. eigenvalues -- 3.90670 3.91318 3.92105 3.92867 3.93166 Alpha virt. eigenvalues -- 3.93487 3.94045 3.94387 3.95614 3.96190 Alpha virt. eigenvalues -- 3.96487 3.96976 3.97096 3.97408 3.98040 Alpha virt. eigenvalues -- 3.98425 3.98841 3.99089 3.99680 3.99921 Alpha virt. eigenvalues -- 4.00165 4.00347 4.01006 4.01204 4.01692 Alpha virt. eigenvalues -- 4.01924 4.02180 4.03544 4.04614 4.06054 Alpha virt. eigenvalues -- 4.07157 4.08535 4.08732 4.08894 4.09519 Alpha virt. eigenvalues -- 4.09962 4.10421 4.11466 4.11720 4.11811 Alpha virt. eigenvalues -- 4.11959 4.12511 4.13323 4.13423 4.13596 Alpha virt. eigenvalues -- 4.13785 4.14234 4.14567 4.14758 4.14832 Alpha virt. eigenvalues -- 4.15126 4.15178 4.15395 4.15638 4.15733 Alpha virt. eigenvalues -- 4.15781 4.15973 4.16094 4.16240 4.16411 Alpha virt. eigenvalues -- 4.16659 4.16774 4.16996 4.17619 4.17666 Alpha virt. eigenvalues -- 4.17930 4.18056 4.18234 4.18321 4.18546 Alpha virt. eigenvalues -- 4.19047 4.19229 4.19655 4.19969 4.20621 Alpha virt. eigenvalues -- 4.21811 4.22716 4.23765 4.24377 4.25251 Alpha virt. eigenvalues -- 4.26158 4.26459 4.26802 4.26825 4.27426 Alpha virt. eigenvalues -- 4.28000 4.28094 4.29876 4.32319 4.32502 Alpha virt. eigenvalues -- 4.33649 4.33912 4.34213 4.34625 4.35623 Alpha virt. eigenvalues -- 4.37448 4.38955 4.39596 4.39877 4.40168 Alpha virt. eigenvalues -- 4.41414 4.41952 4.43195 4.44150 4.44766 Alpha virt. eigenvalues -- 4.45037 4.45611 4.46051 4.46336 4.46523 Alpha virt. eigenvalues -- 4.47039 4.47730 4.48047 4.48441 4.49531 Alpha virt. eigenvalues -- 4.49641 4.49775 4.50664 4.51473 4.52856 Alpha virt. eigenvalues -- 4.53434 4.54917 4.55386 4.56113 4.57008 Alpha virt. eigenvalues -- 4.57236 4.57494 4.57709 4.58776 4.58909 Alpha virt. eigenvalues -- 4.59109 4.59236 4.60807 4.63784 4.65782 Alpha virt. eigenvalues -- 4.66915 4.67249 4.67339 4.68664 4.68961 Alpha virt. eigenvalues -- 4.69274 4.69650 4.70050 4.70224 4.71829 Alpha virt. eigenvalues -- 4.73332 4.74576 4.76562 4.79478 4.80237 Alpha virt. eigenvalues -- 4.80730 4.82347 4.83038 4.83497 4.84148 Alpha virt. eigenvalues -- 4.84823 4.85409 4.86591 4.91584 4.93140 Alpha virt. eigenvalues -- 4.94137 4.94502 4.94947 4.95271 4.96034 Alpha virt. eigenvalues -- 4.96852 4.97416 5.01446 5.06984 5.07928 Alpha virt. eigenvalues -- 5.08203 5.08341 5.08690 5.10267 5.10446 Alpha virt. eigenvalues -- 5.10521 5.15378 5.15553 5.15649 5.15808 Alpha virt. eigenvalues -- 5.15818 5.15902 5.16127 5.16196 5.16293 Alpha virt. eigenvalues -- 5.16346 5.16514 5.16536 5.16642 5.16800 Alpha virt. eigenvalues -- 5.16867 5.17040 5.17130 5.17315 5.17467 Alpha virt. eigenvalues -- 5.17745 5.18541 5.18611 5.18658 5.18877 Alpha virt. eigenvalues -- 5.18925 5.19237 5.19366 5.19822 5.19857 Alpha virt. eigenvalues -- 5.20173 5.20404 5.20538 5.20626 5.20706 Alpha virt. eigenvalues -- 5.20740 5.21186 5.21271 5.21656 5.21863 Alpha virt. eigenvalues -- 5.22121 5.22259 5.22558 5.22646 5.22959 Alpha virt. eigenvalues -- 5.23198 5.23329 5.23607 5.23708 5.23932 Alpha virt. eigenvalues -- 5.24167 5.24264 5.24338 5.24457 5.24712 Alpha virt. eigenvalues -- 5.24879 5.25209 5.25422 5.25691 5.25912 Alpha virt. eigenvalues -- 5.26609 5.26779 5.26976 5.27223 5.27645 Alpha virt. eigenvalues -- 5.27789 5.28136 5.28601 5.29340 5.29778 Alpha virt. eigenvalues -- 5.30061 5.30428 5.30547 5.30876 5.30993 Alpha virt. eigenvalues -- 5.31168 5.31590 5.31620 5.31720 5.32021 Alpha virt. eigenvalues -- 5.32132 5.32662 5.32701 5.32989 5.33117 Alpha virt. eigenvalues -- 5.33323 5.33558 5.33873 5.34072 5.34295 Alpha virt. eigenvalues -- 5.34508 5.34539 5.34965 5.35060 5.35728 Alpha virt. eigenvalues -- 5.36100 5.36192 5.36568 5.36610 5.36864 Alpha virt. eigenvalues -- 5.37346 5.37660 5.37855 5.37905 5.38405 Alpha virt. eigenvalues -- 5.38783 5.39221 5.39690 5.39983 5.40228 Alpha virt. eigenvalues -- 5.40396 5.40804 5.44219 5.45056 5.45799 Alpha virt. eigenvalues -- 5.46983 5.47835 5.48253 5.48635 5.48738 Alpha virt. eigenvalues -- 5.48849 5.48980 5.49253 5.49312 5.49417 Alpha virt. eigenvalues -- 5.49555 5.49826 5.49886 5.50100 5.50147 Alpha virt. eigenvalues -- 5.50284 5.50339 5.50362 5.50515 5.50747 Alpha virt. eigenvalues -- 5.50960 5.51774 5.51988 5.52184 5.52317 Alpha virt. eigenvalues -- 5.52625 5.52722 5.52831 5.53195 5.53313 Alpha virt. eigenvalues -- 5.53624 5.53939 5.54074 5.54626 5.55879 Alpha virt. eigenvalues -- 5.56937 5.60123 5.60364 5.60512 5.60657 Alpha virt. eigenvalues -- 5.60775 5.60849 5.61011 5.61149 5.65258 Alpha virt. eigenvalues -- 5.66308 5.67279 5.67716 5.69583 5.70555 Alpha virt. eigenvalues -- 5.71144 5.71705 5.72244 5.79065 5.80019 Alpha virt. eigenvalues -- 5.80887 5.81242 5.82616 5.83031 5.84095 Alpha virt. eigenvalues -- 5.85448 5.85628 5.88047 5.90466 5.92112 Alpha virt. eigenvalues -- 5.93213 5.93388 5.94104 5.94357 5.96133 Alpha virt. eigenvalues -- 5.96548 5.96816 5.97532 5.97624 5.98249 Alpha virt. eigenvalues -- 5.98592 6.00496 6.06558 6.06837 6.07045 Alpha virt. eigenvalues -- 6.07463 6.08048 6.08150 6.08182 6.08576 Alpha virt. eigenvalues -- 6.08945 6.09041 6.09237 6.09409 6.10141 Alpha virt. eigenvalues -- 6.10376 6.10946 6.11497 6.11509 6.12205 Alpha virt. eigenvalues -- 6.12324 6.12535 6.12705 6.13062 6.15048 Alpha virt. eigenvalues -- 6.16788 6.17571 6.18213 6.19232 6.21921 Alpha virt. eigenvalues -- 6.25204 6.25327 6.26978 6.29409 6.37240 Alpha virt. eigenvalues -- 6.37671 6.38413 6.38522 6.39493 6.39811 Alpha virt. eigenvalues -- 6.40190 6.40643 6.40748 6.40995 6.41131 Alpha virt. eigenvalues -- 6.41929 6.42147 6.42509 6.43028 6.44141 Alpha virt. eigenvalues -- 6.45768 6.46496 6.47634 6.48101 6.48859 Alpha virt. eigenvalues -- 6.50301 6.51285 6.51572 6.51836 6.52012 Alpha virt. eigenvalues -- 6.52590 6.52779 6.53006 6.53207 6.53624 Alpha virt. eigenvalues -- 6.54199 6.55022 6.55662 6.56606 6.57176 Alpha virt. eigenvalues -- 6.57356 6.57581 6.57631 6.58217 6.58901 Alpha virt. eigenvalues -- 6.59359 6.60077 6.60331 6.60923 6.61015 Alpha virt. eigenvalues -- 6.61862 6.62349 6.63141 6.63723 6.64537 Alpha virt. eigenvalues -- 6.65238 6.65587 6.65795 6.66656 6.66971 Alpha virt. eigenvalues -- 6.67417 6.68141 6.68622 6.69203 6.69662 Alpha virt. eigenvalues -- 6.71206 6.71536 6.71800 6.72767 6.73105 Alpha virt. eigenvalues -- 6.73250 6.73272 6.74036 6.74533 6.75190 Alpha virt. eigenvalues -- 6.75802 6.76274 6.76592 6.76758 6.77330 Alpha virt. eigenvalues -- 6.78832 6.79396 6.79737 6.79900 6.80751 Alpha virt. eigenvalues -- 6.81087 6.81572 6.82018 6.82113 6.82473 Alpha virt. eigenvalues -- 6.82802 6.83036 6.83411 6.83634 6.83819 Alpha virt. eigenvalues -- 6.84101 6.84370 6.84701 6.84945 6.85612 Alpha virt. eigenvalues -- 6.85778 6.86029 6.86530 6.86815 6.86901 Alpha virt. eigenvalues -- 6.87226 6.87341 6.87679 6.88274 6.88578 Alpha virt. eigenvalues -- 6.88839 6.89310 6.90328 6.90503 6.91341 Alpha virt. eigenvalues -- 6.92441 6.93007 6.93678 6.93870 6.94561 Alpha virt. eigenvalues -- 6.94741 6.95775 6.96275 6.96772 6.97989 Alpha virt. eigenvalues -- 6.98546 6.98943 6.99340 7.00195 7.01040 Alpha virt. eigenvalues -- 7.01414 7.01843 7.02165 7.02416 7.02848 Alpha virt. eigenvalues -- 7.03245 7.04145 7.04537 7.04841 7.06104 Alpha virt. eigenvalues -- 7.06850 7.07113 7.07490 7.08002 7.08534 Alpha virt. eigenvalues -- 7.09104 7.12620 7.13670 7.14049 7.15314 Alpha virt. eigenvalues -- 7.15325 7.15928 7.16459 7.16663 7.16999 Alpha virt. eigenvalues -- 7.19316 7.20242 7.20456 7.20822 7.21111 Alpha virt. eigenvalues -- 7.22037 7.22134 7.22342 7.22786 7.23313 Alpha virt. eigenvalues -- 7.23580 7.24022 7.24138 7.24583 7.25160 Alpha virt. eigenvalues -- 7.25456 7.27380 7.28377 7.29479 7.29662 Alpha virt. eigenvalues -- 7.29820 7.30120 7.30563 7.31275 7.31906 Alpha virt. eigenvalues -- 7.32131 7.32496 7.33637 7.34625 7.35562 Alpha virt. eigenvalues -- 7.36242 7.36323 7.37222 7.37438 7.37856 Alpha virt. eigenvalues -- 7.38554 7.39135 7.49850 20.66523 20.82683 Alpha virt. eigenvalues -- 20.85264 20.86113 21.01501 21.03207 22.08911 Alpha virt. eigenvalues -- 22.11305 22.14666 22.16489 22.41005 22.43671 Alpha virt. eigenvalues -- 22.45075 22.51477 22.52738 22.53172 22.54318 Alpha virt. eigenvalues -- 22.55087 22.55214 22.55812 22.56007 22.56170 Alpha virt. eigenvalues -- 22.61778 22.71888 22.74272 22.75709 22.76596 Alpha virt. eigenvalues -- 22.76740 22.77772 22.78722 22.79044 23.13232 Alpha virt. eigenvalues -- 23.13501 23.14448 23.15158 23.15650 23.16023 Alpha virt. eigenvalues -- 23.16691 23.17452 23.17882 23.18929 23.19466 Alpha virt. eigenvalues -- 23.39763 23.56784 23.57352 23.60882 23.62576 Alpha virt. eigenvalues -- 43.86953 43.87542 43.90087 43.94745 43.95654 Alpha virt. eigenvalues -- 43.96106 43.98607 43.99538 44.00746 44.01965 Alpha virt. eigenvalues -- 44.02871 44.03679 44.06638 44.07213 44.09320 Alpha virt. eigenvalues -- 44.11673 44.14920 44.15702 44.17030 44.17597 Alpha virt. eigenvalues -- 44.20066 44.20352 44.22160 44.26852 44.27563 Alpha virt. eigenvalues -- 44.33287 44.34480 44.35712 44.40616 44.43254 Alpha virt. eigenvalues -- 44.47174 44.49457 44.68030 72.10696 72.16584 Alpha virt. eigenvalues -- 72.17572 72.17964 72.23542 72.24191 Condensed to atoms (all electrons): Mulliken charges: 1 1 Zr 1.782812 2 Zr 1.544629 3 Zr 1.505562 4 Zr 1.528602 5 Zr 1.560475 6 Zr 1.631185 7 O -0.738840 8 O -0.474784 9 O -0.510127 10 O -0.467431 11 O -0.721853 12 O -0.527148 13 O -0.747201 14 O -0.914326 15 O -0.511347 16 O -0.489424 17 O -0.470663 18 O -0.515249 19 O -0.467258 20 O -0.464420 21 O -0.736985 22 O -0.466929 23 O -0.722790 24 O -0.728814 25 O -0.469468 26 O -0.471985 27 O -0.466336 28 O -0.465930 29 O -0.466043 30 O -0.529439 31 O -0.468888 32 O -0.468388 33 O -0.725374 34 O -0.468974 35 O -0.489626 36 O -0.500077 37 C -0.027415 38 C -0.235807 39 C -0.145792 40 C -0.082315 41 C 0.419428 42 C 0.615594 43 C -0.083311 44 C -0.087204 45 C -0.055188 46 C -0.215461 47 C 0.023589 48 C -0.091532 49 C 0.546596 50 C -0.083944 51 C -0.198053 52 C 0.420261 53 C 0.417635 54 C -0.153794 55 C -0.106162 56 C 0.648564 57 C 0.418298 58 C 0.418742 59 C -0.153336 60 C 0.417136 61 C -0.075505 62 C -0.153220 63 C -0.149334 64 C -0.073401 65 C 0.415134 66 C -0.149571 67 C 0.613286 68 C -0.074943 69 C -0.079232 70 C -0.081478 71 C -0.081427 72 H 0.154278 73 H 0.096490 74 H 0.188152 75 H 0.369715 76 H 0.094211 77 H 0.095555 78 H 0.089403 79 H 0.189915 80 H 0.176202 81 H 0.335989 82 H 0.157546 83 H 0.364334 84 H 0.365673 85 H 0.162773 86 H 0.173769 87 H 0.162575 88 H 0.093703 89 H 0.094887 90 H 0.095014 91 H 0.094266 92 H 0.095675 93 H 0.098330 94 H 0.096348 95 H 0.097247 96 H 0.075485 97 H 0.077142 98 H 0.077565 99 H 0.080466 100 H 0.077326 101 H 0.081252 102 H 0.084105 103 O -0.311138 104 O -0.433546 105 O -0.488425 106 C 0.040194 107 C -0.387073 108 C -0.188055 109 C -0.161954 110 C 0.479115 111 C -0.123370 112 H 0.180798 113 H 0.134975 114 H 0.171119 115 H 0.134312 116 H 0.115338 117 H 0.117901 118 H 0.153064 119 H 0.133476 120 H 0.112795 121 H 0.097484 122 H 0.103610 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Zr 1.782812 2 Zr 1.544629 3 Zr 1.505562 4 Zr 1.528602 5 Zr 1.560475 6 Zr 1.631185 7 O -0.369124 8 O -0.474784 9 O -0.510127 10 O -0.467431 11 O -0.721853 12 O -0.527148 13 O -0.747201 14 O -0.914326 15 O -0.511347 16 O -0.489424 17 O -0.470663 18 O -0.515249 19 O -0.467258 20 O -0.464420 21 O -0.371312 22 O -0.466929 23 O -0.722790 24 O -0.364480 25 O -0.469468 26 O -0.471985 27 O -0.466336 28 O -0.465930 29 O -0.466043 30 O -0.529439 31 O -0.468888 32 O -0.468388 33 O -0.725374 34 O -0.468974 35 O -0.489626 36 O -0.500077 37 C -0.027415 38 C -0.047654 39 C 0.008486 40 C 0.016014 41 C 0.494913 42 C 0.615594 43 C 0.010900 44 C 0.009287 45 C 0.040367 46 C -0.025546 47 C 0.023589 48 C -0.002129 49 C 0.546596 50 C 0.011730 51 C -0.021851 52 C 0.504366 53 C 0.494961 54 C 0.003753 55 C -0.106162 56 C 0.648564 57 C 0.499550 58 C 0.499209 59 C 0.009436 60 C 0.494701 61 C 0.018198 62 C -0.153220 63 C 0.024435 64 C 0.021486 65 C 0.492276 66 C 0.013004 67 C 0.613286 68 C 0.021405 69 C 0.018015 70 C 0.013535 71 C 0.012838 103 O -0.311138 104 O -0.433546 105 O -0.152436 106 C 0.220992 107 C 0.053334 108 C 0.045183 109 C 0.124586 110 C 0.479115 111 C 0.190519 Electronic spatial extent (au): = 57573.1067 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3392 Y= 8.5967 Z= 2.8680 Tot= 9.0688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -502.5469 YY= -503.5910 ZZ= -528.7910 XY= -1.3935 XZ= -0.9684 YZ= 3.5985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0961 YY= 8.0520 ZZ= -17.1480 XY= -1.3935 XZ= -0.9684 YZ= 3.5985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.9826 YYY= -54.0784 ZZZ= 22.5430 XYY= -11.9901 XXY= -23.5613 XXZ= 18.5359 XZZ= -19.8899 YZZ= -45.5500 YYZ= -113.9620 XYZ= -6.1725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31186.6999 YYYY= -22392.4484 ZZZZ= -20624.1465 XXXY= -62.8134 XXXZ= -121.6400 YYYX= 129.1859 YYYZ= 201.9086 ZZZX= 61.1244 ZZZY= 357.4363 XXYY= -8960.2694 XXZZ= -8460.2108 YYZZ= -7351.0613 XXYZ= -51.6329 YYXZ= 52.6386 ZZXY= -23.2504 N-N= 1.906115931462D+04 E-N=-4.825420637797D+04 KE= 4.144342141301D+03 Leave Link 601 at Tue Oct 24 15:12:21 2023, MaxMem= 1879048192 cpu: 5.5 elap: 1.7 (Enter /opt/cesga/2020/software/Core/g16/c1/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-C203-27\SP\RM06\Gen\C41H42O33Zr6\USCCQTLE\24-Oct-2023\0\\#p M 06/gen integral=grid=ultrafine pseudo=read scf=(intrep,xqc,maxconventi onalcycles=150)\\Title Card Required\\0,1\Zr,0,0.043613,1.325302,-1.17 7653\Zr,0,-0.392876,-3.369284,0.263732\Zr,0,-0.368831,-1.721097,-2.886 011\Zr,0,-2.705252,-0.728092,-0.375375\Zr,0,2.253703,-1.106997,-0.5171 02\Zr,0,-0.00701,-0.227655,1.853234\O,0,-1.579808,0.079441,-2.173642\O ,0,0.017846,1.830887,-3.413577\O,0,-3.546132,1.283993,-0.868197\O,0,-0 .232735,-0.144305,-4.463983\O,0,0.851674,-0.38217,-1.885611\O,0,-1.809 932,2.641607,-1.302008\O,0,-1.159773,0.467698,0.273154\O,0,1.295785,0. 638635,0.381114\O,0,1.996895,2.297276,-1.639102\O,0,3.442597,0.640919, -1.214407\O,0,1.554179,-2.134375,-3.946702\O,0,-3.607035,-0.033941,1.5 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59,3.097928,1.871214\C,0,4.350817,2.463384,1.597008\H,0,1.927611,4.359 834,-0.017955\H,0,0.592225,6.054057,-1.337161\H,0,0.341889,4.400412,-1 .945116\H,0,-0.908453,5.170505,-0.918332\H,0,1.38509,6.223358,1.466737 \H,0,-0.354429,5.845608,1.400396\H,0,1.841279,4.222976,2.82525\H,0,0.1 9768,4.561619,3.426024\H,0,4.817995,1.605423,1.07882\H,0,4.932414,3.36 5335,1.336916\H,0,4.462088,2.294584,2.687114\\Version=ES64L-G16RevC.01 \State=1-A\HF=-4353.6984072\RMSD=5.731e-09\Dipole=0.1334412,3.3821876, 1.1283437\Quadrupole=6.7627063,5.9864338,-12.74914,-1.0360645,-0.72001 6,2.6753617\PG=C01 [X(C41H42O33Zr6)]\\@ The archive entry for this job was punched. OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 2 days 10 hours 27 minutes 48.6 seconds. Elapsed time: 0 days 3 hours 43 minutes 3.2 seconds. File lengths (MBytes): RWF= 3979 Int= 0 D2E= 0 Chk= 446 Scr= 1 Normal termination of Gaussian 16 at Tue Oct 24 15:12:22 2023.