/mnt/lustre/scratch/nvme/SLURM/4663834/usccqtle.0RSpNxv5d5 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/4663834/usccqtle.0RSpNxv5d5/Gau-3990473.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/4663834/usccqtle.0RSpNxv5d5/" 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= 3990527. 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 pbe1pbe/gen empiricaldispersion=gd3 integral=grid=ultrafine pseudo= read scf=(intrep,xqc,maxconventionalcycles=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=-13,75=-5,124=31/1,2,3; 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 13:38:09 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 0.08215 -1.42409 1.27843 Zr 0 -0.16585 0.66778 -3.2291 Zr 0 -0.05909 -2.6413 -2.02176 Zr 0 2.44283 -0.3311 -1.08136 Zr 0 -2.52426 -0.39996 -0.84877 Zr 0 -0.01598 1.93056 0.08491 O 0 1.41143 -2.21268 -0.35872 O 0 0.0697 -3.65282 1.43014 O 0 3.58505 -1.10185 0.6569 O 0 -0.02857 -4.42225 -0.67882 O 0 -1.02826 -1.76827 -0.41859 O 0 2.08678 -1.82268 2.15588 O 0 1.05375 0.15927 0.37069 O 0 -1.34019 0.30165 0.96512 O 0 -1.8168 -1.97818 2.28055 O 0 -3.46708 -1.28455 0.93887 O 0 -2.02216 -3.65094 -2.30051 O 0 3.53317 1.40683 -0.28041 O 0 -0.10004 -2.78226 -4.2395 O 0 -0.16988 -0.67435 -5.01481 O 0 1.30206 1.49416 -1.73479 O 0 1.89111 -3.54273 -2.60476 O 0 0.93637 -0.87404 -2.39733 O 0 -1.51827 -1.08587 -2.76477 O 0 3.4072 0.42526 -2.94794 O 0 3.48783 -2.07825 -2.00624 O 0 1.74237 1.06866 -4.31427 O 0 -3.68358 0.44896 -2.55831 O 0 -3.59741 -2.22709 -1.56321 O 0 1.98109 2.8782 0.37826 O 0 -0.14013 3.6912 -1.28105 O 0 -0.25815 2.88724 -3.376 O 0 -1.11717 0.97849 -1.4335 O 0 -2.17214 1.13731 -4.07235 O 0 -3.59293 1.33357 -0.03338 O 0 -2.02086 2.86681 0.38513 C 0 4.37954 -2.01913 2.67419 C 0 4.10891 -2.77025 3.82382 C 0 5.69681 -1.6538 2.375 C -1 6.45916 -2.78052 4.37042 C 0 -0.02664 -4.55738 0.5665 C 0 3.26975 -1.61296 1.76329 C 0 5.14733 -3.15219 4.668 C 0 6.73266 -2.03055 3.225 C 0 -6.34547 -2.49056 3.68807 C 0 -3.63969 -3.05333 4.09168 C 0 -4.04551 -2.32968 2.96519 C 0 -4.58548 -3.49254 5.01346 C 0 -3.03494 -1.83504 1.98645 C -1 -5.93711 -3.20681 4.81406 C 0 -5.40243 -2.05536 2.76182 C 0 -0.09522 -1.91744 -5.14832 C 0 -3.19963 -3.32548 -2.01558 C 0 5.58335 3.06928 0.63453 C 0 4.24145 3.46318 0.63775 C 0 3.17307 2.50993 0.22093 C 0 3.07445 -3.1317 -2.54408 C 0 2.9446 0.85641 -4.0304 C 0 3.89512 4.76186 1.02715 C 0 -3.33597 1.00957 -3.62394 C 0 -4.87189 5.64869 1.56317 C 0 -4.263 3.44306 0.78344 C 0 -5.58836 3.02154 0.93139 C 0 -6.54878 3.90993 1.40681 C 0 -0.2744 3.80425 -2.52191 C 0 -3.90914 4.76084 1.09469 C 0 -3.2151 2.482 0.33333 C -1 -6.18951 5.22042 1.72622 C -1 6.21944 5.26364 1.41718 C 0 6.56972 3.96913 1.02874 C 0 4.8827 5.66165 1.41366 H 0 5.88535 -1.07213 1.47046 H 0 7.7603 -1.74045 2.9937 H 0 3.07667 -3.05207 4.03816 H 0 1.99388 -2.93818 -0.11251 H 0 4.93437 -3.7431 5.56196 H 0 -7.40463 -2.27181 3.53284 H 0 -4.26965 -4.06026 5.89196 H 0 -2.57728 -3.26761 4.22295 H 0 -5.69493 -1.49528 1.87147 H 0 -1.83175 0.58658 1.74355 H 0 5.8306 2.05317 0.32041 H 0 -2.10688 -1.36472 -3.47333 H 0 1.83906 2.23468 -2.03384 H 0 2.84308 5.05035 1.01178 H 0 -5.84154 1.99056 0.67604 H 0 -2.8706 5.06959 0.96544 H 0 -4.5951 6.67731 1.80608 H 0 -7.58311 3.58065 1.53145 H 0 7.6185 3.66269 1.03181 H 0 4.61114 6.67677 1.71274 H 0 -6.67874 -3.5488 5.54063 H 0 7.27446 -3.07809 5.0348 H 0 -6.94555 5.91526 2.10115 H 0 6.99716 5.96829 1.72312 H 0 -0.10602 -5.59708 0.94965 H 0 -0.40991 4.83605 -2.91078 H 0 -4.15263 1.43009 -4.24878 H 0 3.68607 1.08828 -4.8247 H 0 -3.97927 -4.09576 -2.19742 H 0 3.84493 -3.7831 -3.00922 H 0 -0.02961 -2.29944 -6.18944 C 0 -0.1819 3.25636 3.09166 H 0 0.58335 3.15084 3.889 C 0 0.00942 4.62102 2.44986 H 0 -0.72028 4.76347 1.63805 H 0 -0.1235 5.42898 3.18495 H 0 1.0167 4.6948 2.01978 C 0 -1.55594 3.11227 3.73484 H 0 -2.34484 3.25987 2.9829 H 0 -1.67722 2.10812 4.17116 H 0 -1.70303 3.85069 4.53814 O 0 0.02652 2.22616 2.15915 C 0 1.9357 0.31772 4.67181 C 0 0.51323 -0.17268 4.46753 H 0 -0.17245 0.4946 5.02418 H 0 2.06449 1.32227 4.24155 H 0 2.17513 0.3697 5.74474 H 0 2.65253 -0.35751 4.18692 C 0 0.28478 -1.59135 4.94667 H 0 -0.76326 -1.88249 4.79183 H 0 0.92448 -2.29067 4.38758 H 0 0.52443 -1.68064 6.01596 O 0 0.14188 -0.08636 3.09483 H 0 0.14138 0.90631 2.76315 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 0 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 -1 -1 -1 NAtoms= 125 NQM= 121 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 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 1 1 0 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 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 111 112 113 114 115 116 117 118 119 120 IAtWgt= 1 1 16 12 12 1 1 1 1 12 AtmWgt= 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 1 0 0 0 1 1 1 1 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 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 121 122 123 124 125 IAtWgt= 1 1 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 8.0000000 1.0000000 Leave Link 101 at Tue Oct 24 13:38:09 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l202.exe) Stoichiometry C41H46O32Zr6 Framework group C1[X(C41H46O32Zr6)] Deg. of freedom 369 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 0.082146 -1.424087 1.278431 2 40 0 -0.165845 0.667781 -3.229102 3 40 0 -0.059091 -2.641295 -2.021763 4 40 0 2.442827 -0.331095 -1.081359 5 40 0 -2.524264 -0.399956 -0.848771 6 40 0 -0.015982 1.930559 0.084911 7 8 0 1.411428 -2.212683 -0.358715 8 8 0 0.069698 -3.652825 1.430139 9 8 0 3.585051 -1.101847 0.656897 10 8 0 -0.028573 -4.422254 -0.678822 11 8 0 -1.028258 -1.768269 -0.418586 12 8 0 2.086785 -1.822675 2.155878 13 8 0 1.053753 0.159268 0.370689 14 8 0 -1.340185 0.301648 0.965117 15 8 0 -1.816804 -1.978177 2.280545 16 8 0 -3.467081 -1.284548 0.938870 17 8 0 -2.022163 -3.650936 -2.300512 18 8 0 3.533169 1.406831 -0.280414 19 8 0 -0.100037 -2.782263 -4.239502 20 8 0 -0.169879 -0.674351 -5.014815 21 8 0 1.302062 1.494160 -1.734794 22 8 0 1.891105 -3.542727 -2.604763 23 8 0 0.936372 -0.874036 -2.397333 24 8 0 -1.518270 -1.085874 -2.764768 25 8 0 3.407195 0.425256 -2.947936 26 8 0 3.487832 -2.078246 -2.006242 27 8 0 1.742371 1.068656 -4.314273 28 8 0 -3.683579 0.448961 -2.558307 29 8 0 -3.597414 -2.227092 -1.563207 30 8 0 1.981086 2.878199 0.378262 31 8 0 -0.140128 3.691196 -1.281054 32 8 0 -0.258148 2.887239 -3.376002 33 8 0 -1.117167 0.978493 -1.433497 34 8 0 -2.172138 1.137310 -4.072350 35 8 0 -3.592932 1.333572 -0.033384 36 8 0 -2.020857 2.866814 0.385130 37 6 0 4.379537 -2.019132 2.674191 38 6 0 4.108911 -2.770251 3.823820 39 6 0 5.696811 -1.653798 2.374998 40 6 0 6.459161 -2.780520 4.370424 41 6 0 -0.026644 -4.557376 0.566504 42 6 0 3.269751 -1.612955 1.763289 43 6 0 5.147331 -3.152194 4.668001 44 6 0 6.732661 -2.030548 3.224999 45 6 0 -6.345471 -2.490561 3.688065 46 6 0 -3.639687 -3.053326 4.091678 47 6 0 -4.045510 -2.329679 2.965194 48 6 0 -4.585480 -3.492538 5.013458 49 6 0 -3.034937 -1.835041 1.986452 50 6 0 -5.937114 -3.206806 4.814058 51 6 0 -5.402430 -2.055357 2.761820 52 6 0 -0.095220 -1.917438 -5.148315 53 6 0 -3.199625 -3.325484 -2.015579 54 6 0 5.583353 3.069282 0.634527 55 6 0 4.241451 3.463181 0.637747 56 6 0 3.173071 2.509933 0.220925 57 6 0 3.074448 -3.131701 -2.544085 58 6 0 2.944603 0.856412 -4.030404 59 6 0 3.895119 4.761861 1.027150 60 6 0 -3.335971 1.009571 -3.623944 61 6 0 -4.871890 5.648689 1.563173 62 6 0 -4.263003 3.443057 0.783442 63 6 0 -5.588363 3.021537 0.931388 64 6 0 -6.548784 3.909934 1.406806 65 6 0 -0.274395 3.804254 -2.521905 66 6 0 -3.909140 4.760843 1.094686 67 6 0 -3.215104 2.482002 0.333332 68 6 0 -6.189510 5.220416 1.726224 69 6 0 6.219443 5.263638 1.417180 70 6 0 6.569724 3.969134 1.028736 71 6 0 4.882703 5.661650 1.413659 72 1 0 5.885349 -1.072130 1.470461 73 1 0 7.760297 -1.740448 2.993697 74 1 0 3.076668 -3.052075 4.038163 75 1 0 1.993883 -2.938182 -0.112511 76 1 0 4.934366 -3.743097 5.561956 77 1 0 -7.404626 -2.271811 3.532843 78 1 0 -4.269650 -4.060263 5.891956 79 1 0 -2.577283 -3.267612 4.222952 80 1 0 -5.694931 -1.495280 1.871469 81 1 0 -1.831747 0.586583 1.743546 82 1 0 5.830599 2.053174 0.320414 83 1 0 -2.106883 -1.364717 -3.473330 84 1 0 1.839056 2.234679 -2.033844 85 1 0 2.843082 5.050352 1.011776 86 1 0 -5.841542 1.990560 0.676042 87 1 0 -2.870598 5.069591 0.965437 88 1 0 -4.595100 6.677305 1.806076 89 1 0 -7.583106 3.580647 1.531453 90 1 0 7.618496 3.662685 1.031807 91 1 0 4.611139 6.676773 1.712743 92 1 0 -6.678741 -3.548796 5.540631 93 1 0 7.274464 -3.078093 5.034802 94 1 0 -6.945548 5.915259 2.101149 95 1 0 6.997157 5.968289 1.723120 96 1 0 -0.106020 -5.597081 0.949652 97 1 0 -0.409914 4.836052 -2.910784 98 1 0 -4.152627 1.430086 -4.248783 99 1 0 3.686072 1.088283 -4.824695 100 1 0 -3.979269 -4.095764 -2.197418 101 1 0 3.844932 -3.783096 -3.009222 102 1 0 -0.029605 -2.299436 -6.189443 103 6 0 -0.181904 3.256360 3.091659 104 1 0 0.583345 3.150840 3.888996 105 6 0 0.009420 4.621017 2.449860 106 1 0 -0.720276 4.763465 1.638046 107 1 0 -0.123499 5.428980 3.184946 108 1 0 1.016700 4.694795 2.019780 109 6 0 -1.555943 3.112272 3.734835 110 1 0 -2.344838 3.259873 2.982895 111 1 0 -1.677216 2.108117 4.171161 112 1 0 -1.703027 3.850694 4.538141 113 8 0 0.026523 2.226161 2.159148 114 6 0 1.935698 0.317715 4.671808 115 6 0 0.513229 -0.172679 4.467530 116 1 0 -0.172451 0.494595 5.024183 117 1 0 2.064490 1.322272 4.241549 118 1 0 2.175128 0.369695 5.744738 119 1 0 2.652527 -0.357514 4.186922 120 6 0 0.284777 -1.591352 4.946665 121 1 0 -0.763260 -1.882494 4.791832 122 1 0 0.924479 -2.290672 4.387575 123 1 0 0.524432 -1.680644 6.015961 124 8 0 0.141882 -0.086358 3.094831 125 1 0 0.141380 0.906311 2.763151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0267467 0.0222262 0.0220773 Leave Link 202 at Tue Oct 24 13:38:09 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: 113 124 37 38 39 40 41 42 43 44 Centers: 45 46 47 48 49 50 51 52 53 54 Centers: 55 56 57 58 59 60 61 62 63 64 Centers: 65 66 67 68 69 70 71 103 105 109 Centers: 114 115 120 72 73 74 75 76 77 78 Centers: 79 80 81 82 83 84 85 86 87 88 Centers: 89 90 91 92 93 94 95 96 97 98 Centers: 99 100 101 102 104 106 107 108 110 111 Centers: 112 116 117 118 119 121 122 123 125 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 6 No pseudopotential on this center. 104 1 No pseudopotential on this center. 105 6 No pseudopotential on this center. 106 1 No pseudopotential on this center. 107 1 No pseudopotential on this center. 108 1 No pseudopotential on this center. 109 6 No pseudopotential on this center. 110 1 No pseudopotential on this center. 111 1 No pseudopotential on this center. 112 1 No pseudopotential on this center. 113 8 No pseudopotential on this center. 114 6 No pseudopotential on this center. 115 6 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 6 No pseudopotential on this center. 121 1 No pseudopotential on this center. 122 1 No pseudopotential on this center. 123 1 No pseudopotential on this center. 124 8 No pseudopotential on this center. 125 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 3180 symmetry adapted cartesian basis functions of A symmetry. There are 2779 symmetry adapted basis functions of A symmetry. 2779 basis functions, 4499 primitive gaussians, 3180 cartesian basis functions 310 alpha electrons 310 beta electrons nuclear repulsion energy 18836.1402827165 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 125 NActive= 125 NUniq= 125 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. R6Disp: Grimme-D3 Dispersion energy= -0.1628277236 Hartrees. Nuclear repulsion after empirical dispersion term = 18835.9774549929 Hartrees. Leave Link 301 at Tue Oct 24 13:38:10 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= 574056 NPrTT= 1725100 LenC2= 381966 LenP2D= 720189. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 13 by ecpmxn. NBasis= 2779 RedAO= T EigKep= 6.93D-06 NBF= 2779 NBsUse= 2779 1.00D-06 EigRej= -1.00D+00 NBFU= 2779 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= 2708 2687 2696 2705 2708 MxSgAt= 125 MxSgA2= 125. Leave Link 302 at Tue Oct 24 13:38:30 2023, MaxMem= 1879048192 cpu: 94.6 elap: 20.1 (Enter /opt/cesga/2020/software/Core/g16/c1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 24 13:38:31 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= -4280.79835185479 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Oct 24 13:39:08 2023, MaxMem= 1879048192 cpu: 480.3 elap: 37.0 (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= 1858741666 LenY= 1848626086 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= -4275.48672167419 DIIS: error= 2.21D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4275.48672167419 IErMin= 1 ErrMin= 2.21D-02 ErrMax= 2.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D+00 BMatP= 4.88D+00 IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 GapD= 0.198 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.66D-02 MaxDP=1.20D+01 OVMax= 8.31D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 4.16D-03 CP: 1.02D+00 E= -4276.24493617378 Delta-E= -0.758214499583 Rises=F Damp=T DIIS: error= 6.54D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4276.24493617378 IErMin= 2 ErrMin= 6.54D-03 ErrMax= 6.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-01 BMatP= 4.88D+00 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.54D-02 Coeff-Com: -0.262D+00 0.126D+01 Coeff-En: 0.273D+00 0.727D+00 Coeff: -0.227D+00 0.123D+01 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=4.12D-03 MaxDP=2.92D+00 DE=-7.58D-01 OVMax= 6.34D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 8.41D-04 CP: 1.00D+00 3.03D-02 E= -4277.20418363977 Delta-E= -0.959247465995 Rises=F Damp=F DIIS: error= 1.46D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4277.20418363977 IErMin= 2 ErrMin= 6.54D-03 ErrMax= 1.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D+00 BMatP= 7.26D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.298D+00 0.702D+00 Coeff: 0.000D+00 0.298D+00 0.702D+00 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=2.03D-03 MaxDP=2.36D-01 DE=-9.59D-01 OVMax= 9.97D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.86D-03 CP: 9.03D-01 7.35D-02 1.55D-01 E= -4242.39737255079 Delta-E= 34.806811088987 Rises=F Damp=F DIIS: error= 5.78D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4277.20418363977 IErMin= 2 ErrMin= 6.54D-03 ErrMax= 5.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D+01 BMatP= 7.26D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 1 forward-backward iterations Coeff-En: 0.309D-01 0.000D+00 0.868D+00 0.101D+00 Coeff: 0.309D-01 0.000D+00 0.868D+00 0.101D+00 Gap= -0.176 Goal= None Shift= 0.000 RMSDP=1.48D-03 MaxDP=2.84D-01 DE= 3.48D+01 OVMax= 9.78D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 8.74D-04 CP: 9.37D-01 2.18D-02 1.39D-01 3.70D-01 E= -4276.53029887816 Delta-E= -34.132926327376 Rises=F Damp=F DIIS: error= 2.34D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -4277.20418363977 IErMin= 2 ErrMin= 6.54D-03 ErrMax= 2.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D+00 BMatP= 7.26D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.560D+00 0.000D+00 0.440D+00 Coeff: 0.000D+00 0.000D+00 0.560D+00 0.000D+00 0.440D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.78D-04 MaxDP=1.02D-01 DE=-3.41D+01 OVMax= 2.32D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 5.05D-04 CP: 9.45D-01 1.80D-02 3.38D-01 2.70D-01 5.69D-01 E= -4278.73513391595 Delta-E= -2.204835037788 Rises=F Damp=F DIIS: error= 4.82D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4278.73513391595 IErMin= 6 ErrMin= 4.82D-03 ErrMax= 4.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-01 BMatP= 7.26D-01 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-02 Coeff-Com: -0.681D-01 0.225D+00 0.311D+00-0.385D-02 0.196D+00 0.340D+00 Coeff-En: 0.000D+00 0.000D+00 0.462D-01 0.000D+00 0.000D+00 0.954D+00 Coeff: -0.649D-01 0.214D+00 0.298D+00-0.366D-02 0.187D+00 0.370D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.87D-04 MaxDP=6.38D-02 DE=-2.20D+00 OVMax= 7.05D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.92D-04 CP: 9.64D-01 1.58D-02 4.59D-01 1.87D-01 4.50D-01 CP: 5.02D-01 E= -4278.99808534864 Delta-E= -0.262951432687 Rises=F Damp=F DIIS: error= 1.88D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4278.99808534864 IErMin= 7 ErrMin= 1.88D-03 ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-02 BMatP= 3.50D-01 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 Coeff-Com: -0.658D-01 0.959D-01 0.248D-01-0.103D-01 0.301D-01 0.236D+00 Coeff-Com: 0.689D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.808D-01 Coeff-En: 0.919D+00 Coeff: -0.646D-01 0.941D-01 0.243D-01-0.101D-01 0.295D-01 0.233D+00 Coeff: 0.694D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=1.83D-02 DE=-2.63D-01 OVMax= 3.40D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 8.75D-05 CP: 9.64D-01 1.58D-02 4.35D-01 2.00D-01 4.93D-01 CP: 5.75D-01 8.23D-01 E= -4279.02641145887 Delta-E= -0.028326110230 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4279.02641145887 IErMin= 8 ErrMin= 1.08D-03 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-02 BMatP= 4.92D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: -0.364D-01 0.509D-01 0.123D-02-0.727D-03-0.323D-02 0.781D-01 Coeff-Com: 0.443D+00 0.467D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.206D+00 0.794D+00 Coeff: -0.360D-01 0.503D-01 0.121D-02-0.720D-03-0.319D-02 0.772D-01 Coeff: 0.441D+00 0.470D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.23D-05 MaxDP=7.81D-03 DE=-2.83D-02 OVMax= 1.47D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 9.63D-01 1.59D-02 4.39D-01 2.01D-01 4.90D-01 CP: 5.61D-01 9.00D-01 6.44D-01 E= -4279.03430525009 Delta-E= -0.007893791222 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4279.03430525009 IErMin= 9 ErrMin= 3.61D-04 ErrMax= 3.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-04 BMatP= 1.15D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: -0.166D-01 0.211D-01-0.551D-02-0.327D-04-0.155D-02 0.241D-01 Coeff-Com: 0.168D+00 0.246D+00 0.564D+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 0.118D-01 0.988D+00 Coeff: -0.165D-01 0.210D-01-0.549D-02-0.326D-04-0.154D-02 0.241D-01 Coeff: 0.167D+00 0.245D+00 0.566D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.95D-03 DE=-7.89D-03 OVMax= 2.58D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 9.00D-06 CP: 9.63D-01 1.61D-02 4.39D-01 2.03D-01 4.93D-01 CP: 5.72D-01 9.02D-01 6.52D-01 8.32D-01 E= -4279.03496331867 Delta-E= -0.000658068584 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4279.03496331867 IErMin=10 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 9.79D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.595D-02 0.706D-02-0.366D-02 0.108D-04 0.100D-02 0.450D-02 Coeff-Com: 0.290D-01 0.748D-01 0.268D+00 0.625D+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: -0.595D-02 0.705D-02-0.365D-02 0.108D-04 0.100D-02 0.450D-02 Coeff: 0.290D-01 0.747D-01 0.268D+00 0.625D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=7.53D-04 DE=-6.58D-04 OVMax= 9.36D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.11D-06 CP: 9.62D-01 1.61D-02 4.37D-01 2.04D-01 4.96D-01 CP: 5.75D-01 9.00D-01 6.65D-01 8.52D-01 8.95D-01 E= -4279.03506472971 Delta-E= -0.000101411031 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4279.03506472971 IErMin=11 ErrMin= 4.43D-05 ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 1.55D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.252D-02-0.192D-02-0.145D-04 0.955D-03-0.122D-02 Coeff-Com: -0.720D-02 0.113D-01 0.726D-01 0.381D+00 0.544D+00 Coeff: -0.200D-02 0.252D-02-0.192D-02-0.145D-04 0.955D-03-0.122D-02 Coeff: -0.720D-02 0.113D-01 0.726D-01 0.381D+00 0.544D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.23D-04 DE=-1.01D-04 OVMax= 4.29D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 9.62D-01 1.61D-02 4.37D-01 2.04D-01 4.96D-01 CP: 5.75D-01 9.00D-01 6.70D-01 8.59D-01 9.32D-01 CP: 7.37D-01 E= -4279.03508294232 Delta-E= -0.000018212613 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4279.03508294232 IErMin=12 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 2.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-03 0.777D-03-0.745D-03-0.151D-04 0.565D-03-0.158D-02 Coeff-Com: -0.810D-02-0.354D-02 0.423D-02 0.135D+00 0.291D+00 0.583D+00 Coeff: -0.560D-03 0.777D-03-0.745D-03-0.151D-04 0.565D-03-0.158D-02 Coeff: -0.810D-02-0.354D-02 0.423D-02 0.135D+00 0.291D+00 0.583D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.22D-07 MaxDP=1.04D-04 DE=-1.82D-05 OVMax= 1.63D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 4.94D-07 CP: 9.62D-01 1.61D-02 4.37D-01 2.04D-01 4.97D-01 CP: 5.75D-01 9.01D-01 6.72D-01 8.63D-01 9.38D-01 CP: 7.88D-01 7.61D-01 E= -4279.03508499383 Delta-E= -0.000002051507 Rises=F Damp=F DIIS: error= 6.59D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4279.03508499383 IErMin=13 ErrMin= 6.59D-06 ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-07 BMatP= 3.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-04 0.978D-04-0.175D-03 0.122D-05 0.243D-03-0.101D-02 Coeff-Com: -0.417D-02-0.433D-02-0.101D-01 0.210D-01 0.853D-01 0.399D+00 Coeff-Com: 0.514D+00 Coeff: -0.464D-04 0.978D-04-0.175D-03 0.122D-05 0.243D-03-0.101D-02 Coeff: -0.417D-02-0.433D-02-0.101D-01 0.210D-01 0.853D-01 0.399D+00 Coeff: 0.514D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=2.93D-05 DE=-2.05D-06 OVMax= 5.96D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 9.62D-01 1.61D-02 4.37D-01 2.04D-01 4.97D-01 CP: 5.75D-01 9.01D-01 6.72D-01 8.64D-01 9.49D-01 CP: 7.86D-01 8.50D-01 7.49D-01 E= -4279.03508540941 Delta-E= -0.000000415588 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4279.03508540941 IErMin=14 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 5.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-06 0.102D-04-0.261D-04-0.967D-06 0.669D-04-0.283D-03 Coeff-Com: -0.897D-03-0.160D-02-0.528D-02-0.404D-02 0.602D-02 0.134D+00 Coeff-Com: 0.259D+00 0.612D+00 Coeff: 0.699D-06 0.102D-04-0.261D-04-0.967D-06 0.669D-04-0.283D-03 Coeff: -0.897D-03-0.160D-02-0.528D-02-0.404D-02 0.602D-02 0.134D+00 Coeff: 0.259D+00 0.612D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=1.77D-05 DE=-4.16D-07 OVMax= 2.70D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 6.14D-08 CP: 9.62D-01 1.61D-02 4.37D-01 2.04D-01 4.97D-01 CP: 5.75D-01 9.01D-01 6.72D-01 8.64D-01 9.50D-01 CP: 7.89D-01 8.60D-01 7.50D-01 7.46D-01 E= -4279.03508543604 Delta-E= -0.000000026630 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4279.03508543604 IErMin=15 ErrMin= 6.60D-07 ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 3.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-07 0.292D-05-0.127D-05-0.485D-06 0.150D-04-0.571D-04 Coeff-Com: -0.101D-03-0.451D-03-0.181D-02-0.330D-02-0.365D-02 0.360D-01 Coeff-Com: 0.856D-01 0.318D+00 0.569D+00 Coeff: 0.571D-07 0.292D-05-0.127D-05-0.485D-06 0.150D-04-0.571D-04 Coeff: -0.101D-03-0.451D-03-0.181D-02-0.330D-02-0.365D-02 0.360D-01 Coeff: 0.856D-01 0.318D+00 0.569D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=5.29D-06 DE=-2.66D-08 OVMax= 1.40D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 9.62D-01 1.61D-02 4.37D-01 2.04D-01 4.97D-01 CP: 5.75D-01 9.01D-01 6.72D-01 8.64D-01 9.50D-01 CP: 7.88D-01 8.63D-01 7.61D-01 7.90D-01 7.21D-01 E= -4279.03508543634 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4279.03508543634 IErMin=16 ErrMin= 3.34D-07 ErrMax= 3.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-10 BMatP= 2.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-06-0.260D-06 0.202D-05-0.119D-06 0.338D-05-0.873D-05 Coeff-Com: 0.861D-05-0.138D-03-0.608D-03-0.150D-02-0.246D-02 0.946D-02 Coeff-Com: 0.263D-01 0.137D+00 0.359D+00 0.473D+00 Coeff: 0.697D-06-0.260D-06 0.202D-05-0.119D-06 0.338D-05-0.873D-05 Coeff: 0.861D-05-0.138D-03-0.608D-03-0.150D-02-0.246D-02 0.946D-02 Coeff: 0.263D-01 0.137D+00 0.359D+00 0.473D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.25D-09 MaxDP=1.45D-06 DE=-2.91D-10 OVMax= 5.18D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 5.97D-09 CP: 9.62D-01 1.61D-02 4.37D-01 2.04D-01 4.97D-01 CP: 5.75D-01 9.01D-01 6.72D-01 8.64D-01 9.49D-01 CP: 7.88D-01 8.63D-01 7.63D-01 7.91D-01 7.68D-01 CP: 6.97D-01 E= -4279.03508543807 Delta-E= -0.000000001739 Rises=F Damp=F DIIS: error= 9.16D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4279.03508543807 IErMin=17 ErrMin= 9.16D-08 ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-11 BMatP= 5.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-06-0.827D-06 0.158D-05 0.137D-07-0.271D-06 0.307D-05 Coeff-Com: 0.154D-04-0.211D-04-0.102D-03-0.390D-03-0.788D-03 0.570D-03 Coeff-Com: 0.284D-02 0.340D-01 0.123D+00 0.258D+00 0.583D+00 Coeff: 0.640D-06-0.827D-06 0.158D-05 0.137D-07-0.271D-06 0.307D-05 Coeff: 0.154D-04-0.211D-04-0.102D-03-0.390D-03-0.788D-03 0.570D-03 Coeff: 0.284D-02 0.340D-01 0.123D+00 0.258D+00 0.583D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.25D-09 MaxDP=6.30D-07 DE=-1.74D-09 OVMax= 6.54D-07 SCF Done: E(RPBE1PBE) = -4279.03508544 A.U. after 17 cycles NFock= 17 Conv=0.32D-08 -V/T= 2.0515 KE= 4.069575326423D+03 PE=-4.762604993181D+04 EE= 2.044146206495D+04 Leave Link 502 at Tue Oct 24 17:15:16 2023, MaxMem= 1879048192 cpu: 203941.5 elap: 12967.7 (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 17:15:16 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21429 -19.20835 -19.20741 -19.20631 -19.20611 Alpha occ. eigenvalues -- -19.20594 -19.20586 -19.20577 -19.20552 -19.20536 Alpha occ. eigenvalues -- -19.20530 -19.20518 -19.20508 -19.20473 -19.20469 Alpha occ. eigenvalues -- -19.20458 -19.20436 -19.20266 -19.20196 -19.20098 Alpha occ. eigenvalues -- -19.20082 -19.20004 -19.19976 -19.19879 -19.19803 Alpha occ. eigenvalues -- -19.19797 -19.19771 -19.16807 -19.16806 -19.16705 Alpha occ. eigenvalues -- -19.16696 -19.16299 -10.35876 -10.35424 -10.35262 Alpha occ. eigenvalues -- -10.35131 -10.35079 -10.34912 -10.34866 -10.34852 Alpha occ. eigenvalues -- -10.34848 -10.34772 -10.34749 -10.28164 -10.26510 Alpha occ. eigenvalues -- -10.24616 -10.24412 -10.24226 -10.24202 -10.24100 Alpha occ. eigenvalues -- -10.24092 -10.24076 -10.24074 -10.24019 -10.23972 Alpha occ. eigenvalues -- -10.23964 -10.23961 -10.23838 -10.23729 -10.23708 Alpha occ. eigenvalues -- -10.23677 -10.23648 -10.23645 -10.23643 -10.23638 Alpha occ. eigenvalues -- -10.23575 -10.23549 -10.23548 -10.23543 -10.21358 Alpha occ. eigenvalues -- -10.20840 -10.20280 -10.20071 -2.16811 -2.16665 Alpha occ. eigenvalues -- -2.16543 -2.16442 -2.16320 -2.15974 -1.31065 Alpha occ. eigenvalues -- -1.30561 -1.30477 -1.30341 -1.29977 -1.29858 Alpha occ. eigenvalues -- -1.29760 -1.29229 -1.29166 -1.29112 -1.29070 Alpha occ. eigenvalues -- -1.29029 -1.28968 -1.28934 -1.28749 -1.28713 Alpha occ. eigenvalues -- -1.28589 -1.28436 -1.11686 -1.11352 -1.11168 Alpha occ. eigenvalues -- -1.11103 -1.11053 -1.10943 -1.10898 -1.10854 Alpha occ. eigenvalues -- -1.10790 -1.10708 -1.10679 -1.05788 -1.02687 Alpha occ. eigenvalues -- -1.02568 -1.02540 -1.02428 -1.02300 -1.02277 Alpha occ. eigenvalues -- -1.02145 -1.02035 -1.01902 -1.01848 -1.01665 Alpha occ. eigenvalues -- -1.01049 -1.00446 -1.00259 -1.00053 -0.99364 Alpha occ. eigenvalues -- -0.91958 -0.91640 -0.91531 -0.91232 -0.89454 Alpha occ. eigenvalues -- -0.89122 -0.89019 -0.89006 -0.80041 -0.79253 Alpha occ. eigenvalues -- -0.78903 -0.78792 -0.78766 -0.78049 -0.77728 Alpha occ. eigenvalues -- -0.77653 -0.77623 -0.77492 -0.71279 -0.70149 Alpha occ. eigenvalues -- -0.66573 -0.66209 -0.66097 -0.65999 -0.63481 Alpha occ. eigenvalues -- -0.63147 -0.63046 -0.63025 -0.62798 -0.62588 Alpha occ. eigenvalues -- -0.62404 -0.62228 -0.62032 -0.61990 -0.61868 Alpha occ. eigenvalues -- -0.61454 -0.58860 -0.58612 -0.58468 -0.58251 Alpha occ. eigenvalues -- -0.58161 -0.55483 -0.54810 -0.54572 -0.54468 Alpha occ. eigenvalues -- -0.54295 -0.53600 -0.53434 -0.53308 -0.52747 Alpha occ. eigenvalues -- -0.52555 -0.52468 -0.52228 -0.52182 -0.52089 Alpha occ. eigenvalues -- -0.52049 -0.51783 -0.51454 -0.51201 -0.51148 Alpha occ. eigenvalues -- -0.51065 -0.50903 -0.50668 -0.50582 -0.50518 Alpha occ. eigenvalues -- -0.50348 -0.50155 -0.49921 -0.49573 -0.49192 Alpha occ. eigenvalues -- -0.49089 -0.49041 -0.48544 -0.47861 -0.47695 Alpha occ. eigenvalues -- -0.47589 -0.47425 -0.47206 -0.46870 -0.46787 Alpha occ. eigenvalues -- -0.46696 -0.46533 -0.46493 -0.46428 -0.46359 Alpha occ. eigenvalues -- -0.46140 -0.46122 -0.46049 -0.45918 -0.45772 Alpha occ. eigenvalues -- -0.45549 -0.45286 -0.45163 -0.45058 -0.44928 Alpha occ. eigenvalues -- -0.44465 -0.44156 -0.44088 -0.44039 -0.43741 Alpha occ. eigenvalues -- -0.42385 -0.42304 -0.41612 -0.41555 -0.41376 Alpha occ. eigenvalues -- -0.40881 -0.40465 -0.40315 -0.40162 -0.40058 Alpha occ. eigenvalues -- -0.39790 -0.39306 -0.39171 -0.38984 -0.38904 Alpha occ. eigenvalues -- -0.38842 -0.38665 -0.38489 -0.38309 -0.38031 Alpha occ. eigenvalues -- -0.37898 -0.37723 -0.37448 -0.37085 -0.36913 Alpha occ. eigenvalues -- -0.36743 -0.36665 -0.36593 -0.36377 -0.36348 Alpha occ. eigenvalues -- -0.36149 -0.35983 -0.35889 -0.35399 -0.34825 Alpha occ. eigenvalues -- -0.34554 -0.34457 -0.34258 -0.33970 -0.33699 Alpha occ. eigenvalues -- -0.33522 -0.33307 -0.33198 -0.33133 -0.33129 Alpha occ. eigenvalues -- -0.32924 -0.32538 -0.32514 -0.32472 -0.32382 Alpha occ. eigenvalues -- -0.32294 -0.32246 -0.32176 -0.32118 -0.32111 Alpha occ. eigenvalues -- -0.31966 -0.31901 -0.31818 -0.31682 -0.31610 Alpha occ. eigenvalues -- -0.31554 -0.31407 -0.31349 -0.31256 -0.31218 Alpha occ. eigenvalues -- -0.30760 -0.30599 -0.30523 -0.30358 -0.30274 Alpha occ. eigenvalues -- -0.30197 -0.29649 -0.28685 -0.28222 -0.28080 Alpha occ. eigenvalues -- -0.27970 -0.27857 -0.27805 -0.27585 -0.27512 Alpha occ. eigenvalues -- -0.27443 -0.27394 -0.27363 -0.27347 -0.26446 Alpha virt. eigenvalues -- -0.05934 -0.05407 -0.04873 -0.04696 -0.02936 Alpha virt. eigenvalues -- -0.02394 -0.02102 -0.01837 -0.01533 -0.01403 Alpha virt. eigenvalues -- -0.01358 -0.01220 -0.01033 -0.00561 -0.00413 Alpha virt. eigenvalues -- -0.00226 0.00247 0.00641 0.00975 0.01619 Alpha virt. eigenvalues -- 0.01696 0.01752 0.02060 0.02173 0.02608 Alpha virt. eigenvalues -- 0.02810 0.02954 0.03049 0.03419 0.03861 Alpha virt. eigenvalues -- 0.03891 0.04090 0.04203 0.04290 0.04451 Alpha virt. eigenvalues -- 0.04657 0.04870 0.05012 0.05138 0.05164 Alpha virt. eigenvalues -- 0.05318 0.05435 0.05451 0.05592 0.05711 Alpha virt. eigenvalues -- 0.05847 0.06055 0.06294 0.06388 0.06485 Alpha virt. eigenvalues -- 0.06554 0.06611 0.06721 0.06789 0.06806 Alpha virt. eigenvalues -- 0.07038 0.07104 0.07434 0.07589 0.07652 Alpha virt. eigenvalues -- 0.07696 0.08244 0.08294 0.08533 0.08604 Alpha virt. eigenvalues -- 0.08657 0.08788 0.08831 0.09299 0.09518 Alpha virt. eigenvalues -- 0.09816 0.09857 0.10164 0.10289 0.10442 Alpha virt. eigenvalues -- 0.10505 0.10759 0.10894 0.11039 0.11136 Alpha virt. eigenvalues -- 0.11302 0.11559 0.11849 0.12114 0.12176 Alpha virt. eigenvalues -- 0.12262 0.12557 0.12751 0.12910 0.13045 Alpha virt. eigenvalues -- 0.13269 0.13412 0.13646 0.13889 0.13927 Alpha virt. eigenvalues -- 0.14131 0.14263 0.14463 0.14700 0.14919 Alpha virt. eigenvalues -- 0.14952 0.15165 0.15357 0.15681 0.16016 Alpha virt. eigenvalues -- 0.16397 0.16515 0.16756 0.16868 0.17016 Alpha virt. eigenvalues -- 0.17085 0.17290 0.17367 0.17490 0.17604 Alpha virt. eigenvalues -- 0.17857 0.17981 0.18309 0.18381 0.18562 Alpha virt. eigenvalues -- 0.18772 0.18906 0.19160 0.19375 0.19704 Alpha virt. eigenvalues -- 0.19750 0.19971 0.20128 0.20208 0.20732 Alpha virt. eigenvalues -- 0.20774 0.21069 0.21147 0.21336 0.21758 Alpha virt. eigenvalues -- 0.21869 0.22136 0.22151 0.22446 0.22596 Alpha virt. eigenvalues -- 0.22618 0.22810 0.22992 0.23030 0.23187 Alpha virt. eigenvalues -- 0.23419 0.23579 0.23810 0.23904 0.24010 Alpha virt. eigenvalues -- 0.24105 0.24218 0.24246 0.24347 0.24486 Alpha virt. eigenvalues -- 0.24614 0.24622 0.24856 0.25134 0.25308 Alpha virt. eigenvalues -- 0.25371 0.25608 0.25673 0.25996 0.26204 Alpha virt. eigenvalues -- 0.26416 0.26461 0.26674 0.26780 0.26872 Alpha virt. eigenvalues -- 0.27010 0.27124 0.27402 0.27701 0.27732 Alpha virt. eigenvalues -- 0.28040 0.28079 0.28288 0.28450 0.28469 Alpha virt. eigenvalues -- 0.28657 0.28849 0.29063 0.29216 0.29341 Alpha virt. eigenvalues -- 0.29550 0.29577 0.29751 0.29887 0.29978 Alpha virt. eigenvalues -- 0.30164 0.30275 0.30414 0.30447 0.30640 Alpha virt. eigenvalues -- 0.30743 0.30864 0.31049 0.31195 0.31290 Alpha virt. eigenvalues -- 0.31382 0.31700 0.31760 0.31989 0.32045 Alpha virt. eigenvalues -- 0.32197 0.32397 0.32764 0.32906 0.33001 Alpha virt. eigenvalues -- 0.33187 0.33278 0.33442 0.33577 0.33682 Alpha virt. eigenvalues -- 0.34124 0.34226 0.34278 0.34562 0.34639 Alpha virt. eigenvalues -- 0.34890 0.34976 0.35127 0.35242 0.35326 Alpha virt. eigenvalues -- 0.35598 0.35809 0.36051 0.36205 0.36317 Alpha virt. eigenvalues -- 0.36691 0.36835 0.37033 0.37195 0.37391 Alpha virt. eigenvalues -- 0.37487 0.37628 0.37927 0.37969 0.38297 Alpha virt. eigenvalues -- 0.38359 0.38405 0.38575 0.38705 0.38799 Alpha virt. eigenvalues -- 0.38930 0.38969 0.39138 0.39171 0.39255 Alpha virt. eigenvalues -- 0.39392 0.39482 0.39559 0.39866 0.40011 Alpha virt. eigenvalues -- 0.40069 0.40215 0.40395 0.40478 0.40620 Alpha virt. eigenvalues -- 0.40748 0.40798 0.40976 0.41253 0.41454 Alpha virt. eigenvalues -- 0.41620 0.41760 0.41850 0.41964 0.42072 Alpha virt. eigenvalues -- 0.42188 0.42307 0.42358 0.42410 0.42469 Alpha virt. eigenvalues -- 0.42593 0.42673 0.42908 0.42982 0.43061 Alpha virt. eigenvalues -- 0.43170 0.43367 0.43478 0.43684 0.43849 Alpha virt. eigenvalues -- 0.43950 0.44062 0.44143 0.44243 0.44350 Alpha virt. eigenvalues -- 0.44463 0.44730 0.44894 0.45210 0.45258 Alpha virt. eigenvalues -- 0.45383 0.45475 0.45533 0.45932 0.46037 Alpha virt. eigenvalues -- 0.46085 0.46175 0.46358 0.46467 0.46648 Alpha virt. eigenvalues -- 0.46767 0.46846 0.46909 0.47060 0.47321 Alpha virt. eigenvalues -- 0.47358 0.47446 0.47807 0.47865 0.47925 Alpha virt. eigenvalues -- 0.48122 0.48317 0.48363 0.48403 0.48466 Alpha virt. eigenvalues -- 0.48681 0.48843 0.49010 0.49123 0.49306 Alpha virt. eigenvalues -- 0.49489 0.49582 0.49629 0.49766 0.49919 Alpha virt. eigenvalues -- 0.50027 0.50454 0.50525 0.50635 0.50761 Alpha virt. eigenvalues -- 0.50857 0.50931 0.51071 0.51263 0.51351 Alpha virt. eigenvalues -- 0.51489 0.51545 0.51748 0.51783 0.51919 Alpha virt. eigenvalues -- 0.52103 0.52215 0.52293 0.52670 0.52775 Alpha virt. eigenvalues -- 0.53089 0.53144 0.53327 0.53522 0.53655 Alpha virt. eigenvalues -- 0.53744 0.54060 0.54265 0.54419 0.54605 Alpha virt. eigenvalues -- 0.54739 0.54917 0.55286 0.55357 0.55441 Alpha virt. eigenvalues -- 0.55646 0.55903 0.56275 0.56340 0.56536 Alpha virt. eigenvalues -- 0.56600 0.56814 0.57154 0.57236 0.57277 Alpha virt. eigenvalues -- 0.57680 0.57818 0.57975 0.58211 0.58476 Alpha virt. eigenvalues -- 0.58741 0.58801 0.59054 0.59087 0.59251 Alpha virt. eigenvalues -- 0.59338 0.59510 0.59683 0.59903 0.59947 Alpha virt. eigenvalues -- 0.60145 0.60186 0.60396 0.60583 0.60908 Alpha virt. eigenvalues -- 0.61026 0.61157 0.61298 0.61483 0.61903 Alpha virt. eigenvalues -- 0.62000 0.62161 0.62299 0.62515 0.62732 Alpha virt. eigenvalues -- 0.63037 0.63230 0.63275 0.63611 0.63756 Alpha virt. eigenvalues -- 0.63934 0.64338 0.64505 0.64670 0.65068 Alpha virt. eigenvalues -- 0.65241 0.65317 0.65667 0.65839 0.66170 Alpha virt. eigenvalues -- 0.66351 0.66458 0.66522 0.66778 0.66963 Alpha virt. eigenvalues -- 0.67059 0.67386 0.67698 0.67854 0.68076 Alpha virt. eigenvalues -- 0.68148 0.68442 0.68537 0.68781 0.69036 Alpha virt. eigenvalues -- 0.69171 0.69453 0.69584 0.69739 0.69887 Alpha virt. eigenvalues -- 0.69997 0.70127 0.70364 0.70514 0.70564 Alpha virt. eigenvalues -- 0.70636 0.70870 0.70941 0.71057 0.71282 Alpha virt. eigenvalues -- 0.71450 0.71647 0.71742 0.71923 0.72097 Alpha virt. eigenvalues -- 0.72277 0.72377 0.72489 0.72794 0.72871 Alpha virt. eigenvalues -- 0.73072 0.73174 0.73403 0.73689 0.73897 Alpha virt. eigenvalues -- 0.74149 0.74245 0.74316 0.74565 0.74636 Alpha virt. eigenvalues -- 0.74800 0.75012 0.75208 0.75394 0.75532 Alpha virt. eigenvalues -- 0.75754 0.75850 0.76126 0.76413 0.76510 Alpha virt. eigenvalues -- 0.76740 0.76784 0.77090 0.77193 0.77554 Alpha virt. eigenvalues -- 0.77609 0.77938 0.78120 0.78239 0.78338 Alpha virt. eigenvalues -- 0.78592 0.78646 0.78802 0.78963 0.79173 Alpha virt. eigenvalues -- 0.79310 0.79494 0.79687 0.79947 0.80174 Alpha virt. eigenvalues -- 0.80551 0.80738 0.80766 0.81147 0.81286 Alpha virt. eigenvalues -- 0.81667 0.81977 0.82137 0.82316 0.82427 Alpha virt. eigenvalues -- 0.82914 0.83104 0.83250 0.83462 0.83728 Alpha virt. eigenvalues -- 0.83967 0.84142 0.84210 0.84562 0.84573 Alpha virt. eigenvalues -- 0.84858 0.85154 0.85335 0.85523 0.85715 Alpha virt. eigenvalues -- 0.85943 0.86170 0.86277 0.86484 0.86763 Alpha virt. eigenvalues -- 0.86920 0.87130 0.87232 0.87754 0.87993 Alpha virt. eigenvalues -- 0.88165 0.88273 0.88504 0.88606 0.88783 Alpha virt. eigenvalues -- 0.89000 0.89168 0.89257 0.89346 0.89601 Alpha virt. eigenvalues -- 0.89968 0.90096 0.90214 0.90398 0.90496 Alpha virt. eigenvalues -- 0.90819 0.90976 0.91254 0.91421 0.91664 Alpha virt. eigenvalues -- 0.91678 0.91806 0.91884 0.91959 0.92166 Alpha virt. eigenvalues -- 0.92500 0.92778 0.92909 0.93238 0.93291 Alpha virt. eigenvalues -- 0.93499 0.93545 0.93742 0.93876 0.93996 Alpha virt. eigenvalues -- 0.94334 0.94477 0.94700 0.94766 0.94991 Alpha virt. eigenvalues -- 0.95088 0.95283 0.95452 0.95806 0.96063 Alpha virt. eigenvalues -- 0.96164 0.96300 0.96493 0.96771 0.96818 Alpha virt. eigenvalues -- 0.97219 0.97442 0.97497 0.97802 0.98049 Alpha virt. eigenvalues -- 0.98421 0.98479 0.98664 0.98955 0.99205 Alpha virt. eigenvalues -- 0.99346 0.99455 0.99633 0.99902 1.00112 Alpha virt. eigenvalues -- 1.00220 1.00421 1.00551 1.00842 1.01059 Alpha virt. eigenvalues -- 1.01502 1.01661 1.01683 1.01927 1.02073 Alpha virt. eigenvalues -- 1.02334 1.02383 1.02637 1.02714 1.02824 Alpha virt. eigenvalues -- 1.03219 1.03331 1.03472 1.03529 1.03692 Alpha virt. eigenvalues -- 1.04035 1.04306 1.04638 1.04747 1.04916 Alpha virt. eigenvalues -- 1.05147 1.05379 1.05663 1.05873 1.06052 Alpha virt. eigenvalues -- 1.06230 1.06465 1.06657 1.06713 1.06847 Alpha virt. eigenvalues -- 1.07079 1.07256 1.07612 1.07701 1.07927 Alpha virt. eigenvalues -- 1.07962 1.08225 1.08523 1.08714 1.08838 Alpha virt. eigenvalues -- 1.09050 1.09199 1.09513 1.09589 1.09738 Alpha virt. eigenvalues -- 1.09781 1.10079 1.10253 1.10377 1.10547 Alpha virt. eigenvalues -- 1.10613 1.10701 1.11215 1.11467 1.11587 Alpha virt. eigenvalues -- 1.11666 1.11717 1.11935 1.12155 1.12293 Alpha virt. eigenvalues -- 1.12460 1.12934 1.13124 1.13256 1.13552 Alpha virt. eigenvalues -- 1.13648 1.13817 1.13999 1.14209 1.14611 Alpha virt. eigenvalues -- 1.14679 1.14790 1.15051 1.15215 1.15465 Alpha virt. eigenvalues -- 1.15853 1.16289 1.16471 1.16550 1.16742 Alpha virt. eigenvalues -- 1.16799 1.16883 1.17118 1.17376 1.17579 Alpha virt. eigenvalues -- 1.17803 1.18015 1.18237 1.18316 1.18644 Alpha virt. eigenvalues -- 1.18870 1.19004 1.19368 1.19646 1.19820 Alpha virt. eigenvalues -- 1.19981 1.20170 1.20344 1.20371 1.20710 Alpha virt. eigenvalues -- 1.20871 1.21206 1.21565 1.21718 1.21922 Alpha virt. eigenvalues -- 1.21966 1.22274 1.22431 1.22702 1.22787 Alpha virt. eigenvalues -- 1.22897 1.23074 1.23186 1.23416 1.23695 Alpha virt. eigenvalues -- 1.23757 1.23948 1.24065 1.24311 1.24553 Alpha virt. eigenvalues -- 1.24622 1.24761 1.24864 1.25076 1.25152 Alpha virt. eigenvalues -- 1.25354 1.25682 1.25981 1.26447 1.26731 Alpha virt. eigenvalues -- 1.26953 1.26966 1.27083 1.27425 1.27807 Alpha virt. eigenvalues -- 1.28032 1.28059 1.28273 1.28604 1.28635 Alpha virt. eigenvalues -- 1.28980 1.29021 1.29143 1.29541 1.29572 Alpha virt. eigenvalues -- 1.29865 1.30025 1.30310 1.30461 1.30555 Alpha virt. eigenvalues -- 1.30743 1.30872 1.31274 1.31652 1.31820 Alpha virt. eigenvalues -- 1.31907 1.32129 1.32530 1.32712 1.33213 Alpha virt. eigenvalues -- 1.33472 1.33564 1.33719 1.34014 1.34159 Alpha virt. eigenvalues -- 1.34309 1.34377 1.34543 1.34783 1.35006 Alpha virt. eigenvalues -- 1.35249 1.35324 1.35643 1.35685 1.35952 Alpha virt. eigenvalues -- 1.36236 1.36818 1.37128 1.37407 1.37483 Alpha virt. eigenvalues -- 1.37696 1.37875 1.38276 1.38360 1.38981 Alpha virt. eigenvalues -- 1.39033 1.39362 1.39554 1.40007 1.40223 Alpha virt. eigenvalues -- 1.40527 1.40683 1.40933 1.41147 1.41526 Alpha virt. eigenvalues -- 1.41579 1.41820 1.42136 1.42525 1.42616 Alpha virt. eigenvalues -- 1.42965 1.43080 1.43459 1.43660 1.43915 Alpha virt. eigenvalues -- 1.44245 1.44463 1.44704 1.45060 1.45350 Alpha virt. eigenvalues -- 1.45481 1.45701 1.45920 1.46143 1.46525 Alpha virt. eigenvalues -- 1.46719 1.47002 1.47052 1.47388 1.47764 Alpha virt. eigenvalues -- 1.47946 1.48187 1.48357 1.48633 1.48925 Alpha virt. eigenvalues -- 1.49004 1.49437 1.49557 1.49728 1.50249 Alpha virt. eigenvalues -- 1.50469 1.50523 1.50752 1.50877 1.51034 Alpha virt. eigenvalues -- 1.51245 1.51406 1.51566 1.51601 1.51868 Alpha virt. eigenvalues -- 1.52057 1.52211 1.52339 1.52513 1.52594 Alpha virt. eigenvalues -- 1.52869 1.53064 1.53427 1.53567 1.53905 Alpha virt. eigenvalues -- 1.54081 1.54268 1.54572 1.54881 1.55009 Alpha virt. eigenvalues -- 1.55332 1.55514 1.55916 1.56181 1.56400 Alpha virt. eigenvalues -- 1.56584 1.56892 1.57300 1.57473 1.57567 Alpha virt. eigenvalues -- 1.58096 1.58373 1.58501 1.58747 1.58907 Alpha virt. eigenvalues -- 1.59210 1.59303 1.59612 1.59656 1.59975 Alpha virt. eigenvalues -- 1.60185 1.60450 1.60775 1.60788 1.60970 Alpha virt. eigenvalues -- 1.61323 1.61500 1.61690 1.61749 1.62138 Alpha virt. eigenvalues -- 1.62216 1.62364 1.62648 1.62768 1.63196 Alpha virt. eigenvalues -- 1.63354 1.63468 1.63640 1.63873 1.64033 Alpha virt. eigenvalues -- 1.64340 1.64512 1.64575 1.64905 1.64989 Alpha virt. eigenvalues -- 1.65188 1.65276 1.65427 1.65840 1.66091 Alpha virt. eigenvalues -- 1.66268 1.66358 1.66448 1.66707 1.66940 Alpha virt. eigenvalues -- 1.67230 1.67604 1.67866 1.68018 1.68406 Alpha virt. eigenvalues -- 1.68525 1.69025 1.69046 1.69316 1.69527 Alpha virt. eigenvalues -- 1.69564 1.69852 1.70090 1.70299 1.70385 Alpha virt. eigenvalues -- 1.70610 1.70810 1.70927 1.71069 1.71398 Alpha virt. eigenvalues -- 1.71506 1.71743 1.71798 1.71922 1.72152 Alpha virt. eigenvalues -- 1.72186 1.72284 1.72450 1.72517 1.72711 Alpha virt. eigenvalues -- 1.73059 1.73299 1.73351 1.73444 1.73638 Alpha virt. eigenvalues -- 1.73816 1.74063 1.74289 1.74691 1.74780 Alpha virt. eigenvalues -- 1.75041 1.75127 1.75471 1.75615 1.75939 Alpha virt. eigenvalues -- 1.76498 1.76754 1.77107 1.77252 1.77923 Alpha virt. eigenvalues -- 1.77987 1.78159 1.78770 1.78851 1.79365 Alpha virt. eigenvalues -- 1.79498 1.79982 1.80265 1.80757 1.81066 Alpha virt. eigenvalues -- 1.81423 1.81842 1.82302 1.82453 1.82797 Alpha virt. eigenvalues -- 1.82888 1.83171 1.83899 1.83930 1.84641 Alpha virt. eigenvalues -- 1.84943 1.85390 1.85677 1.85832 1.86343 Alpha virt. eigenvalues -- 1.86468 1.86534 1.86878 1.86940 1.87455 Alpha virt. eigenvalues -- 1.87528 1.87934 1.88322 1.88622 1.88862 Alpha virt. eigenvalues -- 1.89014 1.89422 1.89802 1.90114 1.90290 Alpha virt. eigenvalues -- 1.90580 1.90744 1.91143 1.91428 1.91565 Alpha virt. eigenvalues -- 1.91754 1.92083 1.92383 1.92603 1.92690 Alpha virt. eigenvalues -- 1.93094 1.93184 1.93338 1.93767 1.94018 Alpha virt. eigenvalues -- 1.94089 1.94411 1.94857 1.94887 1.95236 Alpha virt. eigenvalues -- 1.95434 1.95501 1.95898 1.96307 1.96543 Alpha virt. eigenvalues -- 1.96811 1.97133 1.97448 1.97746 1.97852 Alpha virt. eigenvalues -- 1.98284 1.98394 1.98801 1.99119 1.99309 Alpha virt. eigenvalues -- 1.99518 1.99846 2.00028 2.00184 2.00417 Alpha virt. eigenvalues -- 2.00862 2.00909 2.01212 2.01319 2.01928 Alpha virt. eigenvalues -- 2.02062 2.02257 2.02502 2.02685 2.02791 Alpha virt. eigenvalues -- 2.03065 2.03226 2.03416 2.03583 2.03855 Alpha virt. eigenvalues -- 2.03924 2.04334 2.04505 2.04666 2.04949 Alpha virt. eigenvalues -- 2.05215 2.05550 2.05626 2.05905 2.06320 Alpha virt. eigenvalues -- 2.06698 2.07136 2.07447 2.07742 2.07848 Alpha virt. eigenvalues -- 2.08305 2.08373 2.08673 2.09143 2.09321 Alpha virt. eigenvalues -- 2.09423 2.09601 2.10005 2.10191 2.10305 Alpha virt. eigenvalues -- 2.10512 2.10679 2.10828 2.11034 2.11438 Alpha virt. eigenvalues -- 2.11616 2.11710 2.12088 2.12164 2.12356 Alpha virt. eigenvalues -- 2.12491 2.12684 2.12881 2.13330 2.13581 Alpha virt. eigenvalues -- 2.13911 2.14069 2.14225 2.14505 2.14562 Alpha virt. eigenvalues -- 2.14830 2.15050 2.15357 2.15577 2.15791 Alpha virt. eigenvalues -- 2.16002 2.16155 2.16348 2.16629 2.16803 Alpha virt. eigenvalues -- 2.17256 2.17696 2.17893 2.18335 2.18521 Alpha virt. eigenvalues -- 2.18860 2.19187 2.19604 2.19778 2.19885 Alpha virt. eigenvalues -- 2.19948 2.20382 2.20530 2.20716 2.20779 Alpha virt. eigenvalues -- 2.20878 2.21341 2.21353 2.21544 2.21987 Alpha virt. eigenvalues -- 2.22118 2.22437 2.22513 2.22699 2.23009 Alpha virt. eigenvalues -- 2.23222 2.23372 2.23606 2.23733 2.24170 Alpha virt. eigenvalues -- 2.24287 2.24333 2.24640 2.24761 2.24864 Alpha virt. eigenvalues -- 2.25189 2.25303 2.25617 2.25859 2.26168 Alpha virt. eigenvalues -- 2.26520 2.26784 2.27134 2.27497 2.27643 Alpha virt. eigenvalues -- 2.27954 2.28116 2.28370 2.28585 2.28676 Alpha virt. eigenvalues -- 2.28992 2.29191 2.29803 2.29892 2.30223 Alpha virt. eigenvalues -- 2.30424 2.30484 2.30580 2.30875 2.31284 Alpha virt. eigenvalues -- 2.31687 2.31744 2.31971 2.32275 2.32609 Alpha virt. eigenvalues -- 2.32686 2.32799 2.32978 2.33462 2.33663 Alpha virt. eigenvalues -- 2.33875 2.34518 2.34731 2.35018 2.35310 Alpha virt. eigenvalues -- 2.35624 2.35874 2.36169 2.36423 2.36582 Alpha virt. eigenvalues -- 2.37011 2.37252 2.37753 2.37930 2.38230 Alpha virt. eigenvalues -- 2.38488 2.38585 2.38738 2.39087 2.39529 Alpha virt. eigenvalues -- 2.39630 2.39909 2.40176 2.40541 2.40726 Alpha virt. eigenvalues -- 2.40936 2.41428 2.41832 2.42195 2.42367 Alpha virt. eigenvalues -- 2.42661 2.43213 2.43549 2.43899 2.44149 Alpha virt. eigenvalues -- 2.45038 2.45287 2.45606 2.45857 2.46341 Alpha virt. eigenvalues -- 2.46464 2.46674 2.46910 2.47246 2.47557 Alpha virt. eigenvalues -- 2.47765 2.48512 2.48560 2.48691 2.49204 Alpha virt. eigenvalues -- 2.49432 2.49532 2.50184 2.50549 2.50608 Alpha virt. eigenvalues -- 2.50922 2.51478 2.51778 2.51972 2.52213 Alpha virt. eigenvalues -- 2.52571 2.52811 2.53384 2.53624 2.53971 Alpha virt. eigenvalues -- 2.54289 2.54620 2.54875 2.55086 2.55204 Alpha virt. eigenvalues -- 2.55545 2.55894 2.56028 2.56405 2.56969 Alpha virt. eigenvalues -- 2.57277 2.57362 2.57848 2.58051 2.58171 Alpha virt. eigenvalues -- 2.58370 2.58435 2.58693 2.59120 2.59276 Alpha virt. eigenvalues -- 2.59779 2.59912 2.60141 2.60317 2.60485 Alpha virt. eigenvalues -- 2.60722 2.60992 2.61224 2.61355 2.61544 Alpha virt. eigenvalues -- 2.61684 2.61818 2.61886 2.62008 2.62428 Alpha virt. eigenvalues -- 2.62695 2.62723 2.62768 2.63091 2.63229 Alpha virt. eigenvalues -- 2.63555 2.63884 2.63928 2.64151 2.64500 Alpha virt. eigenvalues -- 2.64606 2.64897 2.65109 2.65210 2.65433 Alpha virt. eigenvalues -- 2.65735 2.66072 2.66294 2.66322 2.66552 Alpha virt. eigenvalues -- 2.66701 2.66966 2.67134 2.67345 2.67490 Alpha virt. eigenvalues -- 2.67704 2.67750 2.67966 2.68086 2.68204 Alpha virt. eigenvalues -- 2.68341 2.68567 2.68645 2.68846 2.69100 Alpha virt. eigenvalues -- 2.69161 2.69302 2.69537 2.69791 2.70005 Alpha virt. eigenvalues -- 2.70222 2.70332 2.70936 2.70964 2.71148 Alpha virt. eigenvalues -- 2.71835 2.71965 2.72022 2.72289 2.72450 Alpha virt. eigenvalues -- 2.72649 2.72946 2.73278 2.73535 2.73701 Alpha virt. eigenvalues -- 2.73794 2.74071 2.74126 2.74413 2.74449 Alpha virt. eigenvalues -- 2.74502 2.75012 2.75098 2.75173 2.75305 Alpha virt. eigenvalues -- 2.75544 2.75977 2.76294 2.76527 2.76789 Alpha virt. eigenvalues -- 2.77023 2.77284 2.77429 2.77643 2.77808 Alpha virt. eigenvalues -- 2.77863 2.77929 2.78251 2.78260 2.78336 Alpha virt. eigenvalues -- 2.78591 2.78753 2.78957 2.78994 2.79364 Alpha virt. eigenvalues -- 2.79623 2.79715 2.79899 2.80095 2.80583 Alpha virt. eigenvalues -- 2.80872 2.81346 2.81533 2.82001 2.82424 Alpha virt. eigenvalues -- 2.82925 2.83319 2.83654 2.83793 2.83929 Alpha virt. eigenvalues -- 2.84230 2.84420 2.84647 2.85071 2.85367 Alpha virt. eigenvalues -- 2.85551 2.86466 2.86773 2.86934 2.87283 Alpha virt. eigenvalues -- 2.87543 2.88344 2.88743 2.88916 2.89177 Alpha virt. eigenvalues -- 2.89471 2.89672 2.89731 2.90106 2.90430 Alpha virt. eigenvalues -- 2.90866 2.91188 2.91483 2.91746 2.91996 Alpha virt. eigenvalues -- 2.92332 2.92413 2.92714 2.92986 2.93072 Alpha virt. eigenvalues -- 2.93197 2.93838 2.93974 2.94190 2.94363 Alpha virt. eigenvalues -- 2.94466 2.94756 2.95444 2.96085 2.96244 Alpha virt. eigenvalues -- 2.96472 2.96672 2.97026 2.97118 2.97354 Alpha virt. eigenvalues -- 2.97622 2.97922 2.98198 2.98368 2.98717 Alpha virt. eigenvalues -- 2.98945 2.99629 3.00298 3.00486 3.00677 Alpha virt. eigenvalues -- 3.00846 3.01036 3.01407 3.01947 3.02290 Alpha virt. eigenvalues -- 3.02580 3.02876 3.03292 3.03452 3.03855 Alpha virt. eigenvalues -- 3.04053 3.04512 3.04632 3.05031 3.05281 Alpha virt. eigenvalues -- 3.05519 3.05856 3.06354 3.07154 3.07525 Alpha virt. eigenvalues -- 3.08041 3.08131 3.08269 3.08582 3.08899 Alpha virt. eigenvalues -- 3.09213 3.09242 3.09454 3.09685 3.09852 Alpha virt. eigenvalues -- 3.10105 3.10367 3.10555 3.10630 3.11212 Alpha virt. eigenvalues -- 3.11267 3.11658 3.11705 3.11854 3.12048 Alpha virt. eigenvalues -- 3.12123 3.12334 3.12637 3.12743 3.12898 Alpha virt. eigenvalues -- 3.13127 3.13258 3.13489 3.13679 3.13821 Alpha virt. eigenvalues -- 3.13988 3.14126 3.14209 3.14398 3.14683 Alpha virt. eigenvalues -- 3.14844 3.15304 3.15543 3.15695 3.15857 Alpha virt. eigenvalues -- 3.15951 3.16115 3.16195 3.16364 3.16529 Alpha virt. eigenvalues -- 3.16733 3.16808 3.16971 3.17207 3.17380 Alpha virt. eigenvalues -- 3.17427 3.17695 3.17828 3.18257 3.18528 Alpha virt. eigenvalues -- 3.18788 3.18882 3.19050 3.19417 3.19458 Alpha virt. eigenvalues -- 3.19571 3.19942 3.20099 3.20208 3.20421 Alpha virt. eigenvalues -- 3.20497 3.20834 3.20971 3.20972 3.21315 Alpha virt. eigenvalues -- 3.21615 3.21668 3.21822 3.22003 3.22118 Alpha virt. eigenvalues -- 3.22265 3.22625 3.23098 3.23370 3.23459 Alpha virt. eigenvalues -- 3.23712 3.23789 3.24137 3.24222 3.24346 Alpha virt. eigenvalues -- 3.24726 3.24904 3.25046 3.25136 3.25295 Alpha virt. eigenvalues -- 3.25787 3.26113 3.26395 3.26435 3.26578 Alpha virt. eigenvalues -- 3.26771 3.26998 3.27229 3.27420 3.27654 Alpha virt. eigenvalues -- 3.27705 3.27800 3.28012 3.28080 3.28325 Alpha virt. eigenvalues -- 3.28429 3.28898 3.29105 3.29132 3.29522 Alpha virt. eigenvalues -- 3.29771 3.30044 3.30443 3.30706 3.30925 Alpha virt. eigenvalues -- 3.31279 3.31543 3.31881 3.32120 3.32460 Alpha virt. eigenvalues -- 3.32495 3.32580 3.32980 3.33125 3.33278 Alpha virt. eigenvalues -- 3.33726 3.33842 3.33969 3.34155 3.34435 Alpha virt. eigenvalues -- 3.34701 3.35000 3.35146 3.35387 3.35417 Alpha virt. eigenvalues -- 3.35699 3.35794 3.36347 3.36461 3.36619 Alpha virt. eigenvalues -- 3.36668 3.36823 3.37058 3.37115 3.37385 Alpha virt. eigenvalues -- 3.37450 3.37670 3.37812 3.37898 3.38199 Alpha virt. eigenvalues -- 3.38378 3.38634 3.38888 3.38940 3.39060 Alpha virt. eigenvalues -- 3.39348 3.39778 3.39864 3.40035 3.40324 Alpha virt. eigenvalues -- 3.40610 3.40780 3.41024 3.41057 3.41351 Alpha virt. eigenvalues -- 3.41606 3.41719 3.41848 3.42265 3.42493 Alpha virt. eigenvalues -- 3.42562 3.42835 3.43162 3.43475 3.43750 Alpha virt. eigenvalues -- 3.43793 3.44022 3.44145 3.44463 3.44517 Alpha virt. eigenvalues -- 3.44889 3.45023 3.45161 3.45453 3.45780 Alpha virt. eigenvalues -- 3.45918 3.46030 3.46266 3.46396 3.46641 Alpha virt. eigenvalues -- 3.46897 3.47167 3.47256 3.47559 3.47638 Alpha virt. eigenvalues -- 3.47781 3.48103 3.48210 3.48370 3.48579 Alpha virt. eigenvalues -- 3.48853 3.49016 3.49260 3.49358 3.49530 Alpha virt. eigenvalues -- 3.49785 3.49990 3.50067 3.50418 3.50508 Alpha virt. eigenvalues -- 3.50647 3.50799 3.51259 3.51397 3.51865 Alpha virt. eigenvalues -- 3.52051 3.52363 3.52707 3.52805 3.52940 Alpha virt. eigenvalues -- 3.53330 3.53581 3.53737 3.53904 3.54161 Alpha virt. eigenvalues -- 3.54262 3.54781 3.55026 3.55448 3.55512 Alpha virt. eigenvalues -- 3.55777 3.56006 3.56505 3.57076 3.57258 Alpha virt. eigenvalues -- 3.57557 3.57922 3.58117 3.58302 3.58477 Alpha virt. eigenvalues -- 3.58551 3.58913 3.59275 3.59440 3.59564 Alpha virt. eigenvalues -- 3.59884 3.60046 3.60425 3.60472 3.60820 Alpha virt. eigenvalues -- 3.61217 3.61500 3.61814 3.61885 3.62288 Alpha virt. eigenvalues -- 3.62377 3.62467 3.62675 3.63012 3.63283 Alpha virt. eigenvalues -- 3.63325 3.63536 3.63809 3.64002 3.64249 Alpha virt. eigenvalues -- 3.64432 3.64520 3.64836 3.64971 3.65129 Alpha virt. eigenvalues -- 3.65197 3.65319 3.65830 3.66083 3.66796 Alpha virt. eigenvalues -- 3.67102 3.67365 3.67721 3.68219 3.68311 Alpha virt. eigenvalues -- 3.69228 3.69596 3.70120 3.70581 3.71429 Alpha virt. eigenvalues -- 3.71587 3.71763 3.72029 3.72241 3.72396 Alpha virt. eigenvalues -- 3.72601 3.72807 3.73500 3.74203 3.74819 Alpha virt. eigenvalues -- 3.75211 3.75689 3.76164 3.76966 3.77091 Alpha virt. eigenvalues -- 3.78010 3.78395 3.78759 3.79746 3.79924 Alpha virt. eigenvalues -- 3.80178 3.80497 3.80978 3.81028 3.81623 Alpha virt. eigenvalues -- 3.82670 3.83103 3.83419 3.83530 3.85329 Alpha virt. eigenvalues -- 3.85673 3.86030 3.86791 3.86956 3.87636 Alpha virt. eigenvalues -- 3.88043 3.88479 3.88865 3.89064 3.89293 Alpha virt. eigenvalues -- 3.89434 3.89522 3.90114 3.90433 3.90950 Alpha virt. eigenvalues -- 3.92069 3.92370 3.92692 3.94027 3.94431 Alpha virt. eigenvalues -- 3.94552 3.94933 3.95056 3.95226 3.95494 Alpha virt. eigenvalues -- 3.95728 3.95805 3.95924 3.96871 3.98417 Alpha virt. eigenvalues -- 3.99277 3.99654 4.00581 4.01720 4.01916 Alpha virt. eigenvalues -- 4.01983 4.02490 4.02693 4.03054 4.03329 Alpha virt. eigenvalues -- 4.03624 4.03846 4.03951 4.04524 4.05405 Alpha virt. eigenvalues -- 4.05471 4.05774 4.06046 4.06646 4.07238 Alpha virt. eigenvalues -- 4.07584 4.08096 4.08392 4.08731 4.08855 Alpha virt. eigenvalues -- 4.09140 4.09365 4.09807 4.10232 4.10329 Alpha virt. eigenvalues -- 4.10893 4.11066 4.12168 4.13056 4.14140 Alpha virt. eigenvalues -- 4.15933 4.16282 4.16547 4.16766 4.17886 Alpha virt. eigenvalues -- 4.19269 4.19580 4.19807 4.19943 4.20155 Alpha virt. eigenvalues -- 4.20486 4.21060 4.21375 4.21529 4.21811 Alpha virt. eigenvalues -- 4.22076 4.22135 4.22196 4.22216 4.22231 Alpha virt. eigenvalues -- 4.22434 4.22765 4.23569 4.23698 4.23774 Alpha virt. eigenvalues -- 4.23923 4.24074 4.24549 4.24907 4.25627 Alpha virt. eigenvalues -- 4.25673 4.25882 4.26169 4.26395 4.26759 Alpha virt. eigenvalues -- 4.26873 4.27407 4.28066 4.28950 4.29905 Alpha virt. eigenvalues -- 4.32051 4.32984 4.33544 4.33622 4.33979 Alpha virt. eigenvalues -- 4.34147 4.35157 4.35718 4.35858 4.36148 Alpha virt. eigenvalues -- 4.37023 4.38304 4.39082 4.39846 4.39920 Alpha virt. eigenvalues -- 4.40235 4.40581 4.41097 4.42766 4.44167 Alpha virt. eigenvalues -- 4.45323 4.46077 4.46290 4.46557 4.47268 Alpha virt. eigenvalues -- 4.47577 4.48028 4.48306 4.48588 4.51671 Alpha virt. eigenvalues -- 4.51861 4.52347 4.52566 4.54152 4.54259 Alpha virt. eigenvalues -- 4.55135 4.55395 4.56291 4.56755 4.56951 Alpha virt. eigenvalues -- 4.57339 4.57633 4.57747 4.57857 4.58272 Alpha virt. eigenvalues -- 4.58304 4.59577 4.59820 4.61673 4.63808 Alpha virt. eigenvalues -- 4.64002 4.64165 4.64375 4.64554 4.64745 Alpha virt. eigenvalues -- 4.65817 4.66113 4.66240 4.66418 4.67366 Alpha virt. eigenvalues -- 4.68222 4.68442 4.70146 4.71620 4.71927 Alpha virt. eigenvalues -- 4.73474 4.75915 4.76837 4.77819 4.78924 Alpha virt. eigenvalues -- 4.81819 4.82489 4.83653 4.84826 4.85346 Alpha virt. eigenvalues -- 4.86494 4.87044 4.87516 4.87760 4.88681 Alpha virt. eigenvalues -- 4.90109 4.90347 4.90533 4.90803 4.90976 Alpha virt. eigenvalues -- 4.91582 4.93566 4.95560 4.98296 4.99086 Alpha virt. eigenvalues -- 4.99225 4.99569 5.03931 5.04351 5.05452 Alpha virt. eigenvalues -- 5.06124 5.14057 5.14227 5.14304 5.14443 Alpha virt. eigenvalues -- 5.14477 5.14551 5.14609 5.14701 5.14748 Alpha virt. eigenvalues -- 5.14839 5.15036 5.15165 5.15425 5.15529 Alpha virt. eigenvalues -- 5.15664 5.15828 5.15998 5.16609 5.16656 Alpha virt. eigenvalues -- 5.17205 5.17355 5.17611 5.17869 5.18171 Alpha virt. eigenvalues -- 5.18286 5.18345 5.18499 5.18504 5.18741 Alpha virt. eigenvalues -- 5.18862 5.19104 5.19262 5.19530 5.19821 Alpha virt. eigenvalues -- 5.20064 5.20275 5.20357 5.20598 5.20719 Alpha virt. eigenvalues -- 5.20916 5.21072 5.21196 5.21584 5.21612 Alpha virt. eigenvalues -- 5.21912 5.21996 5.22121 5.22226 5.22349 Alpha virt. eigenvalues -- 5.22392 5.22444 5.22651 5.23258 5.23298 Alpha virt. eigenvalues -- 5.23328 5.23722 5.23920 5.24224 5.24756 Alpha virt. eigenvalues -- 5.24946 5.25403 5.25544 5.25605 5.25708 Alpha virt. eigenvalues -- 5.25837 5.25957 5.26188 5.26263 5.27166 Alpha virt. eigenvalues -- 5.28001 5.28416 5.29408 5.29844 5.30103 Alpha virt. eigenvalues -- 5.30259 5.30498 5.30672 5.30850 5.30936 Alpha virt. eigenvalues -- 5.31058 5.31546 5.31746 5.31955 5.32205 Alpha virt. eigenvalues -- 5.32625 5.33398 5.33550 5.33729 5.34130 Alpha virt. eigenvalues -- 5.34333 5.34888 5.35041 5.35350 5.35570 Alpha virt. eigenvalues -- 5.35881 5.36161 5.36414 5.36434 5.36551 Alpha virt. eigenvalues -- 5.36798 5.36987 5.37381 5.37491 5.38003 Alpha virt. eigenvalues -- 5.38496 5.38629 5.38759 5.39156 5.39495 Alpha virt. eigenvalues -- 5.39700 5.40104 5.40444 5.41432 5.41706 Alpha virt. eigenvalues -- 5.41944 5.44930 5.45319 5.45889 5.46032 Alpha virt. eigenvalues -- 5.46361 5.48019 5.48678 5.48805 5.49048 Alpha virt. eigenvalues -- 5.49064 5.49278 5.49421 5.49632 5.50086 Alpha virt. eigenvalues -- 5.50438 5.50491 5.50651 5.50776 5.50960 Alpha virt. eigenvalues -- 5.51295 5.51521 5.51773 5.52109 5.52371 Alpha virt. eigenvalues -- 5.52595 5.52897 5.53046 5.53126 5.53333 Alpha virt. eigenvalues -- 5.53336 5.53652 5.53833 5.54184 5.54705 Alpha virt. eigenvalues -- 5.55373 5.55532 5.57395 5.57716 5.57859 Alpha virt. eigenvalues -- 5.58008 5.59803 5.60914 5.61374 5.61477 Alpha virt. eigenvalues -- 5.61585 5.61847 5.62062 5.62130 5.67003 Alpha virt. eigenvalues -- 5.67683 5.67730 5.68274 5.73569 5.74127 Alpha virt. eigenvalues -- 5.74231 5.74680 5.82386 5.82990 5.83166 Alpha virt. eigenvalues -- 5.84483 5.84822 5.86067 5.87526 5.88395 Alpha virt. eigenvalues -- 5.88716 5.91410 5.93784 5.95609 5.96220 Alpha virt. eigenvalues -- 5.97134 5.99045 5.99524 6.00084 6.00687 Alpha virt. eigenvalues -- 6.01779 6.02006 6.02147 6.02713 6.03411 Alpha virt. eigenvalues -- 6.07169 6.07333 6.07519 6.07815 6.08238 Alpha virt. eigenvalues -- 6.08579 6.08659 6.09193 6.09322 6.09329 Alpha virt. eigenvalues -- 6.09451 6.10216 6.10804 6.11667 6.11759 Alpha virt. eigenvalues -- 6.12462 6.12740 6.13120 6.13529 6.13655 Alpha virt. eigenvalues -- 6.14441 6.14603 6.15012 6.22097 6.22880 Alpha virt. eigenvalues -- 6.22961 6.23488 6.25085 6.25909 6.26583 Alpha virt. eigenvalues -- 6.29222 6.33271 6.37240 6.37414 6.39206 Alpha virt. eigenvalues -- 6.39823 6.39981 6.40441 6.40853 6.42089 Alpha virt. eigenvalues -- 6.42413 6.42731 6.42970 6.43503 6.43736 Alpha virt. eigenvalues -- 6.43940 6.44391 6.44675 6.44735 6.45237 Alpha virt. eigenvalues -- 6.45586 6.46026 6.47240 6.47262 6.47492 Alpha virt. eigenvalues -- 6.48130 6.48323 6.48679 6.48861 6.48928 Alpha virt. eigenvalues -- 6.49275 6.49827 6.49941 6.50113 6.51759 Alpha virt. eigenvalues -- 6.51942 6.52205 6.52752 6.53093 6.53306 Alpha virt. eigenvalues -- 6.53558 6.54086 6.54383 6.56198 6.56542 Alpha virt. eigenvalues -- 6.56919 6.57334 6.57754 6.59489 6.59942 Alpha virt. eigenvalues -- 6.60283 6.60820 6.61091 6.61486 6.61841 Alpha virt. eigenvalues -- 6.61971 6.62191 6.62566 6.63223 6.64388 Alpha virt. eigenvalues -- 6.65192 6.65471 6.66340 6.67692 6.68123 Alpha virt. eigenvalues -- 6.68914 6.71628 6.71864 6.72598 6.73285 Alpha virt. eigenvalues -- 6.73419 6.73558 6.73904 6.74870 6.75397 Alpha virt. eigenvalues -- 6.76256 6.76413 6.77015 6.77048 6.77208 Alpha virt. eigenvalues -- 6.77556 6.78068 6.78374 6.78668 6.78981 Alpha virt. eigenvalues -- 6.79343 6.79933 6.80261 6.80711 6.80772 Alpha virt. eigenvalues -- 6.80965 6.81491 6.81739 6.81811 6.81879 Alpha virt. eigenvalues -- 6.82282 6.82900 6.83189 6.83569 6.83739 Alpha virt. eigenvalues -- 6.84016 6.84564 6.84888 6.84901 6.85142 Alpha virt. eigenvalues -- 6.85746 6.86042 6.86386 6.87286 6.90370 Alpha virt. eigenvalues -- 6.90829 6.91537 6.92115 6.93013 6.93993 Alpha virt. eigenvalues -- 6.94372 6.95047 6.95626 6.96045 6.96596 Alpha virt. eigenvalues -- 6.97742 6.98263 6.98630 6.99096 6.99518 Alpha virt. eigenvalues -- 6.99648 6.99801 6.99951 7.00760 7.01174 Alpha virt. eigenvalues -- 7.01433 7.02313 7.02571 7.02925 7.03160 Alpha virt. eigenvalues -- 7.03507 7.05706 7.06268 7.07085 7.13562 Alpha virt. eigenvalues -- 7.14457 7.14873 7.15132 7.15499 7.15597 Alpha virt. eigenvalues -- 7.16489 7.17593 7.18305 7.19332 7.19679 Alpha virt. eigenvalues -- 7.20272 7.20315 7.20452 7.20721 7.20767 Alpha virt. eigenvalues -- 7.21265 7.21363 7.21562 7.22374 7.23473 Alpha virt. eigenvalues -- 7.24568 7.25769 7.26869 7.28073 7.28445 Alpha virt. eigenvalues -- 7.29086 7.29194 7.29467 7.29964 7.30647 Alpha virt. eigenvalues -- 7.31207 7.31707 7.32186 7.32687 7.33501 Alpha virt. eigenvalues -- 7.34418 7.34624 7.35800 7.37684 7.38128 Alpha virt. eigenvalues -- 7.38582 7.38970 7.39805 7.50978 20.68933 Alpha virt. eigenvalues -- 20.88913 20.90401 20.91734 21.05382 21.07201 Alpha virt. eigenvalues -- 22.22746 22.23331 22.24452 22.25339 22.52602 Alpha virt. eigenvalues -- 22.53900 22.56049 22.58488 22.63518 22.63622 Alpha virt. eigenvalues -- 22.63839 22.64401 22.65320 22.65495 22.65721 Alpha virt. eigenvalues -- 22.65896 22.73917 22.78651 22.83873 22.84288 Alpha virt. eigenvalues -- 22.84844 22.85272 22.87685 22.87836 22.88070 Alpha virt. eigenvalues -- 22.88512 23.24333 23.24652 23.25325 23.25658 Alpha virt. eigenvalues -- 23.25754 23.26495 23.26678 23.27464 23.27760 Alpha virt. eigenvalues -- 23.29423 23.30256 23.68929 23.69968 23.70352 Alpha virt. eigenvalues -- 23.71277 44.00122 44.00560 44.02814 44.07183 Alpha virt. eigenvalues -- 44.07752 44.08003 44.10147 44.12043 44.12737 Alpha virt. eigenvalues -- 44.13828 44.15751 44.16746 44.18765 44.20426 Alpha virt. eigenvalues -- 44.21792 44.23687 44.28062 44.29998 44.31578 Alpha virt. eigenvalues -- 44.32532 44.33949 44.35323 44.39393 44.45183 Alpha virt. eigenvalues -- 44.47292 44.49330 44.49707 44.51059 44.53114 Alpha virt. eigenvalues -- 44.55001 44.65216 44.85056 72.73504 72.80978 Alpha virt. eigenvalues -- 72.81535 72.82017 72.86997 72.87839 Condensed to atoms (all electrons): Mulliken charges: 1 1 Zr 1.896757 2 Zr 1.716595 3 Zr 1.713778 4 Zr 1.687556 5 Zr 1.680135 6 Zr 1.938077 7 O -0.871569 8 O -0.421312 9 O -0.476965 10 O -0.409679 11 O -0.902475 12 O -0.501505 13 O -0.930164 14 O -0.887928 15 O -0.481052 16 O -0.478159 17 O -0.412530 18 O -0.482892 19 O -0.413062 20 O -0.410009 21 O -0.876190 22 O -0.413319 23 O -0.894413 24 O -0.868095 25 O -0.413808 26 O -0.413514 27 O -0.412453 28 O -0.411436 29 O -0.410190 30 O -0.474797 31 O -0.412909 32 O -0.411782 33 O -0.901359 34 O -0.411821 35 O -0.485820 36 O -0.472668 37 C 0.083835 38 C -0.197885 39 C -0.194274 40 C -0.102449 41 C 0.296022 42 C 0.500418 43 C -0.103835 44 C -0.097057 45 C -0.102716 46 C -0.175531 47 C 0.045817 48 C -0.118617 49 C 0.519688 50 C -0.093499 51 C -0.183535 52 C 0.285490 53 C 0.280258 54 C -0.184884 55 C 0.054742 56 C 0.490994 57 C 0.283969 58 C 0.283807 59 C -0.166709 60 C 0.278213 61 C -0.107709 62 C 0.081701 63 C -0.192725 64 C -0.099388 65 C 0.293318 66 C -0.192847 67 C 0.496108 68 C -0.100455 69 C -0.092641 70 C -0.101989 71 C -0.127217 72 H 0.158548 73 H 0.120184 74 H 0.157059 75 H 0.380818 76 H 0.120451 77 H 0.119316 78 H 0.118224 79 H 0.165857 80 H 0.160497 81 H 0.375487 82 H 0.154688 83 H 0.379265 84 H 0.378361 85 H 0.169769 86 H 0.157213 87 H 0.165707 88 H 0.119303 89 H 0.118680 90 H 0.117965 91 H 0.118489 92 H 0.121373 93 H 0.122713 94 H 0.120709 95 H 0.120772 96 H 0.105583 97 H 0.105151 98 H 0.105783 99 H 0.105289 100 H 0.105775 101 H 0.105983 102 H 0.107478 103 C 0.127461 104 H 0.057123 105 C -0.295801 106 H 0.103903 107 H 0.119764 108 H 0.080942 109 C -0.349654 110 H 0.114482 111 H 0.114959 112 H 0.116157 113 O -0.656812 114 C -0.341029 115 C 0.088817 116 H 0.074686 117 H 0.134500 118 H 0.117692 119 H 0.107023 120 C -0.334078 121 H 0.111483 122 H 0.121305 123 H 0.128331 124 O -0.508970 125 H 0.377788 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Zr 1.896757 2 Zr 1.716595 3 Zr 1.713778 4 Zr 1.687556 5 Zr 1.680135 6 Zr 1.938077 7 O -0.490751 8 O -0.421312 9 O -0.476965 10 O -0.409679 11 O -0.902475 12 O -0.501505 13 O -0.930164 14 O -0.512441 15 O -0.481052 16 O -0.478159 17 O -0.412530 18 O -0.482892 19 O -0.413062 20 O -0.410009 21 O -0.497829 22 O -0.413319 23 O -0.894413 24 O -0.488830 25 O -0.413808 26 O -0.413514 27 O -0.412453 28 O -0.411436 29 O -0.410190 30 O -0.474797 31 O -0.412909 32 O -0.411782 33 O -0.901359 34 O -0.411821 35 O -0.485820 36 O -0.472668 37 C 0.083835 38 C -0.040826 39 C -0.035726 40 C 0.020263 41 C 0.401605 42 C 0.500418 43 C 0.016616 44 C 0.023127 45 C 0.016600 46 C -0.009674 47 C 0.045817 48 C -0.000393 49 C 0.519688 50 C 0.027874 51 C -0.023037 52 C 0.392969 53 C 0.386033 54 C -0.030196 55 C 0.054742 56 C 0.490994 57 C 0.389952 58 C 0.389096 59 C 0.003061 60 C 0.383996 61 C 0.011593 62 C 0.081701 63 C -0.035513 64 C 0.019292 65 C 0.398469 66 C -0.027140 67 C 0.496108 68 C 0.020254 69 C 0.028130 70 C 0.015976 71 C -0.008728 103 C 0.184584 105 C 0.008808 109 C -0.004055 113 O -0.656812 114 C 0.018185 115 C 0.163503 120 C 0.027041 124 O -0.131182 Electronic spatial extent (au): = 57040.0096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6272 Y= 1.0121 Z= 5.4308 Tot= 5.5598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -491.4211 YY= -516.2081 ZZ= -518.2499 XY= -1.1441 XZ= 0.9694 YZ= -5.0184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.2052 YY= -7.5817 ZZ= -9.6236 XY= -1.1441 XZ= 0.9694 YZ= -5.0184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.9117 YYY= 32.1580 ZZZ= -246.6345 XYY= 0.2016 XXY= -8.1515 XXZ= 23.4613 XZZ= -3.4507 YZZ= -150.0567 YYZ= -7.0878 XYZ= -13.6991 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29967.1868 YYYY= -22116.7100 ZZZZ= -21357.3772 XXXY= 22.7189 XXXZ= 49.1768 YYYX= -13.2681 YYYZ= 217.9017 ZZZX= 22.9615 ZZZY= -179.4818 XXYY= -8550.9590 XXZZ= -8502.5320 YYZZ= -7222.6932 XXYZ= -35.3946 YYXZ= -32.4081 ZZXY= -1.1594 N-N= 1.883597745499D+04 E-N=-4.762604995560D+04 KE= 4.069575326423D+03 Leave Link 601 at Tue Oct 24 17:15:18 2023, MaxMem= 1879048192 cpu: 5.8 elap: 1.8 (Enter /opt/cesga/2020/software/Core/g16/c1/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-C201-31\SP\RPBE1PBE\Gen\C41H46O32Zr6\USCCQTLE\24-Oct-2023\0\\ #p pbe1pbe/gen empiricaldispersion=gd3 integral=grid=ultrafine pseudo= read scf=(intrep,xqc,maxconventionalcycles=150)\\Title Card Required\\ 0,1\Zr,0,0.082146,-1.424087,1.278431\Zr,0,-0.165845,0.667781,-3.229102 \Zr,0,-0.059091,-2.641295,-2.021763\Zr,0,2.442827,-0.331095,-1.081359\ Zr,0,-2.524264,-0.399956,-0.848771\Zr,0,-0.015982,1.930559,0.084911\O, 0,1.411428,-2.212683,-0.358715\O,0,0.069698,-3.652825,1.430139\O,0,3.5 85051,-1.101847,0.656897\O,0,-0.028573,-4.422254,-0.678822\O,0,-1.0282 58,-1.768269,-0.418586\O,0,2.086785,-1.822675,2.155878\O,0,1.053753,0. 159268,0.370689\O,0,-1.340185,0.301648,0.965117\O,0,-1.816804,-1.97817 7,2.280545\O,0,-3.467081,-1.284548,0.93887\O,0,-2.022163,-3.650936,-2. 300512\O,0,3.533169,1.406831,-0.280414\O,0,-0.100037,-2.782263,-4.2395 02\O,0,-0.169879,-0.674351,-5.014815\O,0,1.302062,1.49416,-1.734794\O, 0,1.891105,-3.542727,-2.604763\O,0,0.936372,-0.874036,-2.397333\O,0,-1 .51827,-1.085874,-2.764768\O,0,3.407195,0.425256,-2.947936\O,0,3.48783 2,-2.078246,-2.006242\O,0,1.742371,1.068656,-4.314273\O,0,-3.683579,0. 448961,-2.558307\O,0,-3.597414,-2.227092,-1.563207\O,0,1.981086,2.8781 99,0.378262\O,0,-0.140128,3.691196,-1.281054\O,0,-0.258148,2.887239,-3 .376002\O,0,-1.117167,0.978493,-1.433497\O,0,-2.172138,1.13731,-4.0723 5\O,0,-3.592932,1.333572,-0.033384\O,0,-2.020857,2.866814,0.38513\C,0, 4.379537,-2.019132,2.674191\C,0,4.108911,-2.770251,3.82382\C,0,5.69681 1,-1.653798,2.374998\C,-1,6.459161,-2.78052,4.370424\C,0,-0.026644,-4. 557376,0.566504\C,0,3.269751,-1.612955,1.763289\C,0,5.147331,-3.152194 ,4.668001\C,0,6.732661,-2.030548,3.224999\C,0,-6.345471,-2.490561,3.68 8065\C,0,-3.639687,-3.053326,4.091678\C,0,-4.04551,-2.329679,2.965194\ C,0,-4.58548,-3.492538,5.013458\C,0,-3.034937,-1.835041,1.986452\C,-1, -5.937114,-3.206806,4.814058\C,0,-5.40243,-2.055357,2.76182\C,0,-0.095 22,-1.917438,-5.148315\C,0,-3.199625,-3.325484,-2.015579\C,0,5.583353, 3.069282,0.634527\C,0,4.241451,3.463181,0.637747\C,0,3.173071,2.509933 ,0.220925\C,0,3.074448,-3.131701,-2.544085\C,0,2.944603,0.856412,-4.03 0404\C,0,3.895119,4.761861,1.02715\C,0,-3.335971,1.009571,-3.623944\C, 0,-4.87189,5.648689,1.563173\C,0,-4.263003,3.443057,0.783442\C,0,-5.58 8363,3.021537,0.931388\C,0,-6.548784,3.909934,1.406806\C,0,-0.274395,3 .804254,-2.521905\C,0,-3.90914,4.760843,1.094686\C,0,-3.215104,2.48200 2,0.333332\C,-1,-6.18951,5.220416,1.726224\C,-1,6.219443,5.263638,1.41 718\C,0,6.569724,3.969134,1.028736\C,0,4.882703,5.66165,1.413659\H,0,5 .885349,-1.07213,1.470461\H,0,7.760297,-1.740448,2.993697\H,0,3.076668 ,-3.052075,4.038163\H,0,1.993883,-2.938182,-0.112511\H,0,4.934366,-3.7 43097,5.561956\H,0,-7.404626,-2.271811,3.532843\H,0,-4.26965,-4.060263 ,5.891956\H,0,-2.577283,-3.267612,4.222952\H,0,-5.694931,-1.49528,1.87 1469\H,0,-1.831747,0.586583,1.743546\H,0,5.830599,2.053174,0.320414\H, 0,-2.106883,-1.364717,-3.47333\H,0,1.839056,2.234679,-2.033844\H,0,2.8 43082,5.050352,1.011776\H,0,-5.841542,1.99056,0.676042\H,0,-2.870598,5 .069591,0.965437\H,0,-4.5951,6.677305,1.806076\H,0,-7.583106,3.580647, 1.531453\H,0,7.618496,3.662685,1.031807\H,0,4.611139,6.676773,1.712743 \H,0,-6.678741,-3.548796,5.540631\H,0,7.274464,-3.078093,5.034802\H,0, -6.945548,5.915259,2.101149\H,0,6.997157,5.968289,1.72312\H,0,-0.10602 ,-5.597081,0.949652\H,0,-0.409914,4.836052,-2.910784\H,0,-4.152627,1.4 30086,-4.248783\H,0,3.686072,1.088283,-4.824695\H,0,-3.979269,-4.09576 4,-2.197418\H,0,3.844932,-3.783096,-3.009222\H,0,-0.029605,-2.299436,- 6.189443\C,0,-0.181904,3.25636,3.091659\H,0,0.583345,3.15084,3.888996\ C,0,0.00942,4.621017,2.44986\H,0,-0.720276,4.763465,1.638046\H,0,-0.12 3499,5.42898,3.184946\H,0,1.0167,4.694795,2.01978\C,0,-1.555943,3.1122 72,3.734835\H,0,-2.344838,3.259873,2.982895\H,0,-1.677216,2.108117,4.1 71161\H,0,-1.703027,3.850694,4.538141\O,0,0.026523,2.226161,2.159148\C ,0,1.935698,0.317715,4.671808\C,0,0.513229,-0.172679,4.46753\H,0,-0.17 2451,0.494595,5.024183\H,0,2.06449,1.322272,4.241549\H,0,2.175128,0.36 9695,5.744738\H,0,2.652527,-0.357514,4.186922\C,0,0.284777,-1.591352,4 .946665\H,0,-0.76326,-1.882494,4.791832\H,0,0.924479,-2.290672,4.38757 5\H,0,0.524432,-1.680644,6.015961\O,0,0.141882,-0.086358,3.094831\H,0, 0.14138,0.906311,2.763151\\Version=ES64L-G16RevC.01\State=1-A\HF=-4279 .0350854\RMSD=3.249e-09\Dipole=0.246771,0.39818,2.1366555\Quadrupole=1 2.7916698,-5.6367938,-7.154876,-0.8505803,0.7207221,-3.7310822\PG=C01 [X(C41H46O32Zr6)]\\@ The archive entry for this job was punched. THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 2 days 8 hours 48 minutes 44.0 seconds. Elapsed time: 0 days 3 hours 37 minutes 7.9 seconds. File lengths (MBytes): RWF= 3959 Int= 0 D2E= 0 Chk= 444 Scr= 1 Normal termination of Gaussian 16 at Tue Oct 24 17:15:19 2023.