/mnt/lustre/scratch/nvme/SLURM/8929342/usccqmom.ETk1fyEOlr 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/8929342/usccqmom.ETk1fyEOlr/Gau-3241028.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/8929342/usccqmom.ETk1fyEOlr/" 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= 3241054. 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 15-Oct-2024 ****************************************** Default route: SCF=Direct ---------------------------------------------------------------------- #p gen integral=grid=ultrafine m06l pseudo=read scf=(intrep,xqc,maxcon ventionalcycles=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=-53,75=-5/1,2,3; 4//1; 5/5=2,8=3,13=1,17=20,38=5,85=150/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Oct 15 19:42:03 2024, 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 -2.22485 -0.08247 -1.29892 Zr 0 2.74101 -0.03218 -0.47932 Zr 0 -0.02675 1.87006 0.66465 Zr 0 0.55074 1.57301 -2.81605 Zr 0 -0.04388 -1.72359 1.03408 Zr 0 0.55036 -1.9644 -2.49607 O 0 -1.138 1.93462 -1.31183 O 0 -3.4955 1.40204 -0.17075 O 0 -1.28377 2.17726 -3.96382 O 0 -2.0993 2.66223 1.05964 O 0 -1.04188 0.06633 0.40204 O 0 -3.04249 1.14398 -3.00057 O 0 -0.5405 -0.1777 -2.527 O 0 -1.15518 -2.05854 -0.96917 O 0 -3.04078 -1.55194 -2.79183 O 0 -3.55752 -1.31851 0.0289 O 0 -1.28401 -2.74648 -3.54831 O 0 -2.1716 -2.36965 1.44989 O 0 0.82905 0.75471 -4.87617 O 0 1.77401 2.74106 1.62735 O 0 3.51387 1.53575 0.88573 O 0 1.98249 -0.18947 -2.65982 O 0 0.14465 3.96618 -0.14201 O 0 1.28009 1.42447 -0.86021 O 0 1.26053 0.11546 1.36361 O 0 2.6199 2.33141 -3.22733 O 0 0.50618 3.76502 -2.35688 O 0 4.00505 1.31408 -1.76645 O 0 1.90858 -2.5056 1.85265 O 0 0.8249 -1.49133 -4.68329 O 0 2.60837 -2.78511 -2.82418 O 0 4.00707 -1.55036 -1.55753 O 0 1.28917 -1.48362 -0.62957 O 0 3.61415 -1.26164 1.10316 O 0 0.06277 -3.91456 0.51888 O 0 0.49391 -4.04767 -1.6895 C 0 -5.7194 2.75612 0.80348 C 0 -4.42239 3.03457 1.25499 C 0 -5.32678 4.64433 2.82144 C 0 -3.2543 2.318 0.66727 C 0 -6.81046 3.4242 1.35257 C 0 -2.49579 1.86369 -3.87251 C 0 -4.23329 3.98294 2.26895 C -1 -6.61645 4.37025 2.36104 C 0 -5.27284 -4.3691 3.30154 C 0 -5.76803 -2.65409 1.14936 C 0 -4.45947 -2.83741 1.61115 C 0 -6.8221 -3.32586 1.76259 C 0 -3.31411 -2.1215 0.97941 C -1 -6.57471 -4.18248 2.83748 C 0 -4.21861 -3.70003 2.68913 C 0 -2.49253 -2.412 -3.52584 C 0 3.93419 3.26742 2.42209 C 0 3.00809 2.46097 1.58082 C 0 3.44271 4.30856 3.21958 C -1 5.67572 4.74488 4.02742 C 0 6.17105 3.71123 3.23151 C 0 5.30427 2.9745 2.43056 C 0 4.31233 5.04441 4.01913 C 0 0.86263 -0.41764 -5.32922 C 0 0.38107 4.41498 -1.28981 C 0 3.7353 2.12059 -2.68867 C 0 5.40598 -2.60685 2.78378 C 0 3.11803 -2.17785 1.83499 C 0 3.51719 -3.86844 3.62614 C 0 3.72892 -2.49306 -2.33753 C 0 4.03722 -2.89913 2.75831 C 0 4.35638 -4.53564 4.51203 C 0 6.24387 -3.27677 3.6711 C 0 0.32842 -4.52954 -0.54056 C -1 5.71934 -4.23885 4.53599 H 0 -3.21725 4.19009 2.61148 H 0 -5.17424 5.38348 3.61118 H 0 -1.68965 2.71037 -1.45734 H 0 -7.8188 3.20924 0.99162 H 0 -5.85185 2.01169 0.01565 H 0 -5.08085 -5.04277 4.13961 H 0 -7.84327 -3.18536 1.40104 H 0 -5.93899 -1.97817 0.30849 H 0 -3.19137 -3.83869 3.03106 H 0 -1.70305 -2.84928 -1.00995 H 0 2.37285 4.5244 3.19993 H 0 7.23841 3.47929 3.23788 H 0 5.66988 2.16033 1.80239 H 0 3.92745 5.85568 4.6412 H 0 2.65671 -0.24581 -3.34495 H 0 5.79463 -1.84866 2.10107 H 0 2.44651 -4.07734 3.59164 H 0 3.94841 -5.28903 5.18977 H 0 7.31197 -3.04843 3.69153 H 0 -7.40483 -4.70937 3.31445 H 0 -7.47311 4.89517 2.79049 H 0 6.37939 -4.76138 5.23295 H 0 6.35664 5.32245 4.65747 H 0 0.41479 -5.63524 -0.45999 H 0 0.48028 5.51901 -1.37503 H 0 4.57803 -3.14204 -2.64428 H 0 4.58777 2.7137 -3.08605 H 0 -3.1629 -2.94861 -4.23259 H 0 -3.16881 2.28363 -4.65181 H 0 0.94642 -0.5104 -6.43397 C 0 -1.26586 1.03394 3.60694 O 0 -0.40641 1.58975 2.91921 C 0 -2.53251 0.52792 3.13372 H 0 -1.08339 -1.82267 3.40906 H 0 -2.64407 0.35845 2.05974 H 0 1.61096 0.17128 2.2618 H 0 -1.10293 0.99624 4.70719 C 0 -3.57021 0.36905 3.98075 O 0 -0.29847 -1.39958 3.04402 C 0 -4.9482 0.03339 3.56703 H 0 -5.65019 0.81645 3.89678 H 0 -5.03638 -0.06934 2.47676 H 0 -5.29722 -0.90059 4.03682 H 0 -3.39621 0.54554 5.05224 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 2 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 2 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 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 -2 -1 -1 -1 -1 -1 -2 -1 -1 -1 -1 -1 -2 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -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 NAtoms= 115 NQM= 111 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 12 16 12 1 1 1 1 12 16 AtmWgt= 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 NucSpn= 1 0 0 0 1 1 1 1 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 8.0000000 Atom 111 112 113 114 115 IAtWgt= 12 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Oct 15 19:42:03 2024, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l202.exe) Stoichiometry C39H38O32Zr6 Framework group C1[X(C39H38O32Zr6)] Deg. of freedom 339 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 2.224849 -0.082471 1.298915 2 40 0 -2.741014 -0.032177 0.479322 3 40 0 0.026748 1.870060 -0.664653 4 40 0 -0.550736 1.573013 2.816054 5 40 0 0.043876 -1.723592 -1.034085 6 40 0 -0.550363 -1.964397 2.496069 7 8 0 1.137999 1.934618 1.311832 8 8 0 3.495501 1.402039 0.170753 9 8 0 1.283766 2.177257 3.963821 10 8 0 2.099299 2.662230 -1.059640 11 8 0 1.041876 0.066332 -0.402043 12 8 0 3.042488 1.143981 3.000571 13 8 0 0.540496 -0.177701 2.527003 14 8 0 1.155178 -2.058537 0.969172 15 8 0 3.040783 -1.551937 2.791830 16 8 0 3.557519 -1.318505 -0.028903 17 8 0 1.284006 -2.746480 3.548313 18 8 0 2.171601 -2.369648 -1.449894 19 8 0 -0.829052 0.754707 4.876175 20 8 0 -1.774013 2.741063 -1.627345 21 8 0 -3.513872 1.535746 -0.885731 22 8 0 -1.982488 -0.189465 2.659821 23 8 0 -0.144646 3.966183 0.142008 24 8 0 -1.280087 1.424473 0.860205 25 8 0 -1.260530 0.115463 -1.363611 26 8 0 -2.619895 2.331407 3.227332 27 8 0 -0.506180 3.765022 2.356883 28 8 0 -4.005046 1.314080 1.766453 29 8 0 -1.908576 -2.505602 -1.852653 30 8 0 -0.824904 -1.491326 4.683289 31 8 0 -2.608369 -2.785108 2.824179 32 8 0 -4.007073 -1.550361 1.557529 33 8 0 -1.289171 -1.483619 0.629573 34 8 0 -3.614145 -1.261637 -1.103156 35 8 0 -0.062766 -3.914562 -0.518877 36 8 0 -0.493912 -4.047670 1.689502 37 6 0 5.719397 2.756121 -0.803475 38 6 0 4.422386 3.034570 -1.254994 39 6 0 5.326782 4.644332 -2.821435 40 6 0 3.254296 2.318001 -0.667266 41 6 0 6.810455 3.424198 -1.352567 42 6 0 2.495790 1.863689 3.872507 43 6 0 4.233291 3.982940 -2.268954 44 6 0 6.616445 4.370254 -2.361039 45 6 0 5.272840 -4.369099 -3.301543 46 6 0 5.768033 -2.654090 -1.149358 47 6 0 4.459467 -2.837408 -1.611151 48 6 0 6.822102 -3.325862 -1.762587 49 6 0 3.314108 -2.121501 -0.979409 50 6 0 6.574709 -4.182482 -2.837477 51 6 0 4.218610 -3.700029 -2.689128 52 6 0 2.492533 -2.411995 3.525839 53 6 0 -3.934192 3.267419 -2.422093 54 6 0 -3.008087 2.460968 -1.580819 55 6 0 -3.442713 4.308563 -3.219580 56 6 0 -5.675723 4.744878 -4.027419 57 6 0 -6.171050 3.711230 -3.231510 58 6 0 -5.304267 2.974504 -2.430564 59 6 0 -4.312327 5.044409 -4.019133 60 6 0 -0.862634 -0.417637 5.329216 61 6 0 -0.381065 4.414983 1.289812 62 6 0 -3.735302 2.120593 2.688667 63 6 0 -5.405976 -2.606850 -2.783780 64 6 0 -3.118026 -2.177846 -1.834991 65 6 0 -3.517187 -3.868436 -3.626138 66 6 0 -3.728919 -2.493064 2.337527 67 6 0 -4.037220 -2.899129 -2.758306 68 6 0 -4.356377 -4.535636 -4.512031 69 6 0 -6.243871 -3.276773 -3.671100 70 6 0 -0.328416 -4.529537 0.540555 71 6 0 -5.719337 -4.238854 -4.535990 72 1 0 3.217253 4.190087 -2.611481 73 1 0 5.174239 5.383478 -3.611175 74 1 0 1.689645 2.710368 1.457343 75 1 0 7.818796 3.209235 -0.991620 76 1 0 5.851852 2.011692 -0.015654 77 1 0 5.080845 -5.042771 -4.139614 78 1 0 7.843265 -3.185356 -1.401042 79 1 0 5.938987 -1.978168 -0.308492 80 1 0 3.191375 -3.838690 -3.031059 81 1 0 1.703050 -2.849284 1.009950 82 1 0 -2.372848 4.524395 -3.199935 83 1 0 -7.238413 3.479291 -3.237880 84 1 0 -5.669881 2.160330 -1.802389 85 1 0 -3.927451 5.855677 -4.641204 86 1 0 -2.656706 -0.245805 3.344946 87 1 0 -5.794632 -1.848659 -2.101066 88 1 0 -2.446512 -4.077340 -3.591636 89 1 0 -3.948406 -5.289030 -5.189769 90 1 0 -7.311968 -3.048430 -3.691529 91 1 0 7.404834 -4.709367 -3.314452 92 1 0 7.473113 4.895171 -2.790491 93 1 0 -6.379392 -4.761375 -5.232950 94 1 0 -6.356643 5.322451 -4.657472 95 1 0 -0.414788 -5.635239 0.459987 96 1 0 -0.480284 5.519007 1.375029 97 1 0 -4.578030 -3.142044 2.644279 98 1 0 -4.587769 2.713701 3.086050 99 1 0 3.162899 -2.948608 4.232590 100 1 0 3.168813 2.283627 4.651805 101 1 0 -0.946424 -0.510399 6.433969 102 6 0 1.265862 1.033937 -3.606939 103 8 0 0.406413 1.589753 -2.919206 104 6 0 2.532506 0.527921 -3.133721 105 1 0 1.083393 -1.822670 -3.409064 106 1 0 2.644068 0.358452 -2.059738 107 1 0 -1.610963 0.171277 -2.261800 108 1 0 1.102928 0.996239 -4.707187 109 6 0 3.570211 0.369052 -3.980747 110 8 0 0.298473 -1.399584 -3.044016 111 6 0 4.948198 0.033390 -3.567027 112 1 0 5.650190 0.816446 -3.896782 113 1 0 5.036383 -0.069337 -2.476756 114 1 0 5.297221 -0.900588 -4.036821 115 1 0 3.396205 0.545542 -5.052239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0283471 0.0222218 0.0219276 Leave Link 202 at Tue Oct 15 19:42:03 2024, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 3 4 5 6 Def2TZVP **** Centers: 7 8 9 10 11 12 13 14 15 16 Centers: 17 18 19 20 21 22 23 24 25 26 Centers: 27 28 29 30 31 32 33 34 35 36 Centers: 103 110 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 71 102 104 109 Centers: 111 72 73 74 75 76 77 78 79 80 Centers: 81 82 83 84 85 86 87 88 89 90 Centers: 91 92 93 94 95 96 97 98 99 100 Centers: 101 105 106 107 108 112 113 114 115 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 6 No pseudopotential on this center. 103 8 No pseudopotential on this center. 104 6 No pseudopotential on this center. 105 1 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 8 No pseudopotential on this center. 111 6 No pseudopotential on this center. 112 1 No pseudopotential on this center. 113 1 No pseudopotential on this center. 114 1 No pseudopotential on this center. 115 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 3060 symmetry adapted cartesian basis functions of A symmetry. There are 2669 symmetry adapted basis functions of A symmetry. 2669 basis functions, 4333 primitive gaussians, 3060 cartesian basis functions 300 alpha electrons 300 beta electrons nuclear repulsion energy 17671.6127193765 Hartrees. IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 115 NActive= 115 NUniq= 115 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Oct 15 19:42:03 2024, MaxMem= 1879048192 cpu: 0.2 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= 517653 NPrTT= 1565532 LenC2= 340389 LenP2D= 646206. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 13 by ecpmxn. NBasis= 2669 RedAO= T EigKep= 7.42D-06 NBF= 2669 NBsUse= 2669 1.00D-06 EigRej= -1.00D+00 NBFU= 2669 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= 2672 2654 2661 2668 2672 MxSgAt= 115 MxSgA2= 115. Leave Link 302 at Tue Oct 15 19:42:21 2024, MaxMem= 1879048192 cpu: 83.4 elap: 17.2 (Enter /opt/cesga/2020/software/Core/g16/c1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 15 19:42:22 2024, MaxMem= 1879048192 cpu: 1.6 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= -4199.59590994047 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Oct 15 19:42:48 2024, MaxMem= 1879048192 cpu: 332.0 elap: 26.3 (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= 1860242690 LenY= 1850876030 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= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 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=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 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= -4198.45675414685 DIIS: error= 1.88D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4198.45675414685 IErMin= 1 ErrMin= 1.88D-02 ErrMax= 1.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D+00 BMatP= 5.10D+00 IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 GapD= 0.117 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.67D-02 MaxDP=1.26D+01 OVMax= 9.05D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 4.18D-03 CP: 1.01D+00 E= -4198.37760001974 Delta-E= 0.079154127103 Rises=F Damp=T DIIS: error= 8.55D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4198.45675414685 IErMin= 2 ErrMin= 8.55D-03 ErrMax= 8.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-01 BMatP= 5.10D+00 IDIUse=3 WtCom= 9.14D-01 WtEn= 8.55D-02 Coeff-Com: -0.389D-01 0.104D+01 Coeff-En: 0.513D+00 0.487D+00 Coeff: 0.834D-02 0.992D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=4.59D-03 MaxDP=2.96D+00 DE= 7.92D-02 OVMax= 7.58D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.43D-03 CP: 1.03D+00 6.87D-02 E= -4177.46744610715 Delta-E= 20.910153912591 Rises=F Damp=F DIIS: error= 4.25D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -4198.45675414685 IErMin= 2 ErrMin= 8.55D-03 ErrMax= 4.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D+01 BMatP= 9.26D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 8 forward-backward iterations Coeff-En: 0.448D+00 0.504D+00 0.481D-01 Coeff: 0.448D+00 0.504D+00 0.481D-01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.41D-03 MaxDP=4.50D-01 DE= 2.09D+01 OVMax= 7.90D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.44D-03 CP: 9.56D-01 9.32D-02 2.12D-01 E= -4199.52844351727 Delta-E= -22.060997410113 Rises=F Damp=F DIIS: error= 1.65D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4199.52844351727 IErMin= 2 ErrMin= 8.55D-03 ErrMax= 1.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D+00 BMatP= 9.26D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.426D+00 0.423D-02 0.431D-03 0.569D+00 Coeff: 0.426D+00 0.423D-02 0.431D-03 0.569D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=8.85D-04 MaxDP=2.57D-01 DE=-2.21D+01 OVMax= 1.50D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 5.48D-04 CP: 9.57D-01 2.65D-02 1.04D-01 5.97D-01 E= -4201.75402268148 Delta-E= -2.225579164216 Rises=F Damp=F DIIS: error= 5.76D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4201.75402268148 IErMin= 5 ErrMin= 5.76D-03 ErrMax= 5.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-01 BMatP= 9.26D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.76D-02 Coeff-Com: 0.245D+00-0.191D+00-0.109D-01 0.374D+00 0.583D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.514D-01 0.949D+00 Coeff: 0.231D+00-0.180D+00-0.102D-01 0.355D+00 0.604D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.20D-04 MaxDP=7.60D-02 DE=-2.23D+00 OVMax= 9.65D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.44D-04 CP: 9.59D-01 3.70D-02 1.10D-01 6.88D-01 7.22D-01 E= -4201.86924009659 Delta-E= -0.115217415110 Rises=F Damp=F DIIS: error= 4.06D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4201.86924009659 IErMin= 6 ErrMin= 4.06D-03 ErrMax= 4.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-01 BMatP= 3.04D-01 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.06D-02 Coeff-Com: 0.130D+00-0.168D+00 0.219D-02 0.174D+00 0.427D+00 0.434D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.351D+00 0.649D+00 Coeff: 0.125D+00-0.161D+00 0.210D-02 0.167D+00 0.424D+00 0.443D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=3.78D-02 DE=-1.15D-01 OVMax= 7.07D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 9.83D-05 CP: 9.57D-01 3.61D-02 1.14D-01 6.77D-01 8.16D-01 CP: 5.23D-01 E= -4201.95497227574 Delta-E= -0.085732179148 Rises=F Damp=F DIIS: error= 1.91D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4201.95497227574 IErMin= 7 ErrMin= 1.91D-03 ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-02 BMatP= 1.27D-01 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.929D-01-0.139D+00 0.527D-02 0.838D-01 0.231D+00 0.327D+00 Coeff-Com: 0.399D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.987D-01 Coeff-En: 0.901D+00 Coeff: 0.911D-01-0.136D+00 0.517D-02 0.822D-01 0.227D+00 0.322D+00 Coeff: 0.408D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.02D-05 MaxDP=1.15D-02 DE=-8.57D-02 OVMax= 2.60D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 4.91D-05 CP: 9.57D-01 3.62D-02 1.17D-01 6.77D-01 8.06D-01 CP: 5.88D-01 5.26D-01 E= -4201.97229719049 Delta-E= -0.017324914748 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4201.97229719049 IErMin= 8 ErrMin= 1.44D-03 ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-02 BMatP= 3.81D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: 0.732D-01-0.109D+00 0.505D-02 0.214D-01 0.108D-01 0.532D-01 Coeff-Com: 0.259D+00 0.686D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.479D-01 0.952D+00 Coeff: 0.722D-01-0.107D+00 0.498D-02 0.211D-01 0.106D-01 0.524D-01 Coeff: 0.256D+00 0.690D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=5.93D-03 DE=-1.73D-02 OVMax= 1.06D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 3.20D-05 CP: 9.58D-01 3.50D-02 1.21D-01 6.70D-01 8.14D-01 CP: 5.51D-01 5.87D-01 7.10D-01 E= -4201.97852845355 Delta-E= -0.006231263058 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4201.97852845355 IErMin= 9 ErrMin= 1.14D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-02 BMatP= 1.86D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.583D-01-0.821D-01 0.327D-02-0.686D-02-0.105D+00-0.118D+00 Coeff-Com: 0.424D-01 0.600D+00 0.608D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.576D-01-0.812D-01 0.323D-02-0.678D-02-0.104D+00-0.117D+00 Coeff: 0.419D-01 0.593D+00 0.613D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=2.84D-03 DE=-6.23D-03 OVMax= 7.72D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 9.58D-01 3.45D-02 1.23D-01 6.64D-01 8.13D-01 CP: 5.58D-01 5.41D-01 9.07D-01 9.93D-01 E= -4201.98343566841 Delta-E= -0.004907214865 Rises=F Damp=F DIIS: error= 8.49D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4201.98343566841 IErMin=10 ErrMin= 8.49D-04 ErrMax= 8.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-03 BMatP= 1.18D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.49D-03 Coeff-Com: 0.344D-01-0.431D-01 0.799D-03-0.141D-01-0.127D+00-0.179D+00 Coeff-Com: -0.157D+00 0.700D-01 0.567D+00 0.848D+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: 0.341D-01-0.428D-01 0.792D-03-0.140D-01-0.126D+00-0.178D+00 Coeff: -0.156D+00 0.694D-01 0.562D+00 0.850D+00 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=2.59D-03 DE=-4.91D-03 OVMax= 6.29D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 9.59D-01 3.38D-02 1.26D-01 6.56D-01 8.10D-01 CP: 5.48D-01 5.44D-01 1.01D+00 1.44D+00 1.13D+00 E= -4201.98713432127 Delta-E= -0.003698652854 Rises=F Damp=F DIIS: error= 4.34D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4201.98713432127 IErMin=11 ErrMin= 4.34D-04 ErrMax= 4.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 6.08D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.34D-03 Coeff-Com: 0.145D-01-0.163D-01 0.288D-03-0.564D-02-0.624D-01-0.964D-01 Coeff-Com: -0.133D+00-0.188D+00 0.141D+00 0.673D+00 0.673D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.144D-01-0.163D-01 0.287D-03-0.561D-02-0.621D-01-0.959D-01 Coeff: -0.132D+00-0.187D+00 0.140D+00 0.670D+00 0.675D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=2.44D-03 DE=-3.70D-03 OVMax= 3.05D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 9.59D-01 3.33D-02 1.29D-01 6.51D-01 8.09D-01 CP: 5.31D-01 5.34D-01 1.05D+00 1.62D+00 1.49D+00 CP: 1.02D+00 E= -4201.98834568678 Delta-E= -0.001211365514 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4201.98834568678 IErMin=12 ErrMin= 1.87D-04 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-04 BMatP= 1.81D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: 0.389D-02-0.367D-02 0.190D-03-0.983D-04-0.166D-01-0.296D-01 Coeff-Com: -0.656D-01-0.181D+00-0.715D-01 0.298D+00 0.555D+00 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.389D-02-0.367D-02 0.189D-03-0.981D-04-0.166D-01-0.295D-01 Coeff: -0.655D-01-0.181D+00-0.713D-01 0.297D+00 0.554D+00 0.513D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.77D-03 DE=-1.21D-03 OVMax= 2.38D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 6.87D-06 CP: 9.60D-01 3.31D-02 1.30D-01 6.48D-01 8.07D-01 CP: 5.25D-01 5.15D-01 1.05D+00 1.73D+00 1.61D+00 CP: 1.23D+00 8.95D-01 E= -4201.98867416730 Delta-E= -0.000328480517 Rises=F Damp=F DIIS: error= 7.51D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4201.98867416730 IErMin=13 ErrMin= 7.51D-05 ErrMax= 7.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-05 BMatP= 4.24D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-03-0.386D-03 0.816D-04 0.129D-02-0.104D-03-0.256D-02 Coeff-Com: -0.205D-01-0.896D-01-0.824D-01 0.734D-01 0.253D+00 0.369D+00 Coeff-Com: 0.498D+00 Coeff: 0.611D-03-0.386D-03 0.816D-04 0.129D-02-0.104D-03-0.256D-02 Coeff: -0.205D-01-0.896D-01-0.824D-01 0.734D-01 0.253D+00 0.369D+00 Coeff: 0.498D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=4.16D-04 DE=-3.28D-04 OVMax= 8.72D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 3.19D-06 CP: 9.60D-01 3.30D-02 1.30D-01 6.47D-01 8.06D-01 CP: 5.22D-01 5.01D-01 1.05D+00 1.75D+00 1.66D+00 CP: 1.27D+00 9.99D-01 8.77D-01 E= -4201.98870959638 Delta-E= -0.000035429086 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4201.98870959638 IErMin=14 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-06 BMatP= 4.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.187D-03 0.288D-04 0.102D-02 0.217D-02 0.232D-02 Coeff-Com: -0.475D-02-0.349D-01-0.459D-01 0.864D-02 0.941D-01 0.179D+00 Coeff-Com: 0.354D+00 0.444D+00 Coeff: 0.163D-03-0.187D-03 0.288D-04 0.102D-02 0.217D-02 0.232D-02 Coeff: -0.475D-02-0.349D-01-0.459D-01 0.864D-02 0.941D-01 0.179D+00 Coeff: 0.354D+00 0.444D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.76D-04 DE=-3.54D-05 OVMax= 3.43D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 9.60D-01 3.30D-02 1.31D-01 6.47D-01 8.06D-01 CP: 5.21D-01 4.99D-01 1.04D+00 1.74D+00 1.66D+00 CP: 1.28D+00 1.00D+00 9.55D-01 9.60D-01 E= -4201.98871463878 Delta-E= -0.000005042395 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4201.98871463878 IErMin=15 ErrMin= 9.89D-06 ErrMax= 9.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-07 BMatP= 6.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-04 0.580D-04-0.474D-05 0.398D-03 0.134D-02 0.193D-02 Coeff-Com: 0.464D-03-0.666D-02-0.152D-01-0.902D-02 0.133D-01 0.472D-01 Coeff-Com: 0.138D+00 0.297D+00 0.532D+00 Coeff: -0.831D-04 0.580D-04-0.474D-05 0.398D-03 0.134D-02 0.193D-02 Coeff: 0.464D-03-0.666D-02-0.152D-01-0.902D-02 0.133D-01 0.472D-01 Coeff: 0.138D+00 0.297D+00 0.532D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=8.79D-05 DE=-5.04D-06 OVMax= 1.30D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 5.14D-07 CP: 9.60D-01 3.31D-02 1.31D-01 6.47D-01 8.05D-01 CP: 5.21D-01 4.97D-01 1.03D+00 1.74D+00 1.66D+00 CP: 1.29D+00 1.02D+00 9.78D-01 1.03D+00 9.64D-01 E= -4201.98871531042 Delta-E= -0.000000671647 Rises=F Damp=F DIIS: error= 3.17D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4201.98871531042 IErMin=16 ErrMin= 3.17D-06 ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 9.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-04 0.262D-04-0.324D-05 0.987D-04 0.498D-03 0.839D-03 Coeff-Com: 0.102D-02 0.916D-03-0.287D-02-0.657D-02-0.449D-02 0.531D-02 Coeff-Com: 0.386D-01 0.131D+00 0.350D+00 0.485D+00 Coeff: -0.483D-04 0.262D-04-0.324D-05 0.987D-04 0.498D-03 0.839D-03 Coeff: 0.102D-02 0.916D-03-0.287D-02-0.657D-02-0.449D-02 0.531D-02 Coeff: 0.386D-01 0.131D+00 0.350D+00 0.485D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=3.19D-05 DE=-6.72D-07 OVMax= 6.70D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 9.60D-01 3.31D-02 1.31D-01 6.47D-01 8.05D-01 CP: 5.21D-01 4.96D-01 1.03D+00 1.74D+00 1.66D+00 CP: 1.29D+00 1.02D+00 9.90D-01 1.06D+00 1.01D+00 CP: 9.08D-01 E= -4201.98871541832 Delta-E= -0.000000107899 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4201.98871541832 IErMin=17 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-04 0.735D-05-0.775D-06 0.734D-05 0.150D-03 0.273D-03 Coeff-Com: 0.660D-03 0.167D-02 0.455D-03-0.293D-02-0.490D-02-0.356D-02 Coeff-Com: 0.460D-02 0.413D-01 0.152D+00 0.343D+00 0.467D+00 Coeff: -0.184D-04 0.735D-05-0.775D-06 0.734D-05 0.150D-03 0.273D-03 Coeff: 0.660D-03 0.167D-02 0.455D-03-0.293D-02-0.490D-02-0.356D-02 Coeff: 0.460D-02 0.413D-01 0.152D+00 0.343D+00 0.467D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.27D-05 DE=-1.08D-07 OVMax= 3.33D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 8.61D-08 CP: 9.60D-01 3.31D-02 1.31D-01 6.47D-01 8.05D-01 CP: 5.21D-01 4.96D-01 1.03D+00 1.74D+00 1.66D+00 CP: 1.29D+00 1.02D+00 9.95D-01 1.07D+00 1.03D+00 CP: 9.18D-01 7.82D-01 E= -4201.98871544530 Delta-E= -0.000000026979 Rises=F Damp=F DIIS: error= 5.51D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4201.98871544530 IErMin=18 ErrMin= 5.51D-07 ErrMax= 5.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 3.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-05 0.567D-05-0.733D-06-0.136D-04 0.124D-04 0.260D-04 Coeff-Com: 0.271D-03 0.101D-02 0.842D-03-0.822D-03-0.255D-02-0.351D-02 Coeff-Com: -0.418D-02 0.267D-02 0.359D-01 0.132D+00 0.293D+00 0.546D+00 Coeff: -0.774D-05 0.567D-05-0.733D-06-0.136D-04 0.124D-04 0.260D-04 Coeff: 0.271D-03 0.101D-02 0.842D-03-0.822D-03-0.255D-02-0.351D-02 Coeff: -0.418D-02 0.267D-02 0.359D-01 0.132D+00 0.293D+00 0.546D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=6.23D-08 MaxDP=7.40D-06 DE=-2.70D-08 OVMax= 1.05D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 3.60D-08 CP: 9.60D-01 3.31D-02 1.31D-01 6.47D-01 8.05D-01 CP: 5.21D-01 4.96D-01 1.03D+00 1.74D+00 1.66D+00 CP: 1.29D+00 1.02D+00 9.97D-01 1.08D+00 1.04D+00 CP: 9.49D-01 8.70D-01 9.31D-01 E= -4201.98871544891 Delta-E= -0.000000003605 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4201.98871544891 IErMin=19 ErrMin= 3.21D-07 ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 4.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-06-0.579D-07-0.336D-06-0.955D-05-0.148D-04-0.261D-04 Coeff-Com: 0.742D-04 0.405D-03 0.478D-03-0.153D-04-0.825D-03-0.169D-02 Coeff-Com: -0.352D-02-0.585D-02-0.356D-02 0.258D-01 0.113D+00 0.384D+00 Coeff-Com: 0.492D+00 Coeff: -0.464D-06-0.579D-07-0.336D-06-0.955D-05-0.148D-04-0.261D-04 Coeff: 0.742D-04 0.405D-03 0.478D-03-0.153D-04-0.825D-03-0.169D-02 Coeff: -0.352D-02-0.585D-02-0.356D-02 0.258D-01 0.113D+00 0.384D+00 Coeff: 0.492D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=3.86D-06 DE=-3.61D-09 OVMax= 5.55D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 9.60D-01 3.31D-02 1.31D-01 6.47D-01 8.05D-01 CP: 5.21D-01 4.96D-01 1.03D+00 1.74D+00 1.66D+00 CP: 1.29D+00 1.03D+00 9.98D-01 1.08D+00 1.04D+00 CP: 9.57D-01 8.93D-01 1.01D+00 7.83D-01 E= -4201.98871544990 Delta-E= -0.000000000990 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4201.98871544990 IErMin=20 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-06-0.735D-06-0.984D-07-0.438D-05-0.106D-04-0.186D-04 Coeff-Com: 0.152D-04 0.139D-03 0.200D-03 0.940D-04-0.217D-03-0.664D-03 Coeff-Com: -0.170D-02-0.406D-02-0.665D-02 0.208D-06 0.356D-01 0.179D+00 Coeff-Com: 0.316D+00 0.482D+00 Coeff: 0.653D-06-0.735D-06-0.984D-07-0.438D-05-0.106D-04-0.186D-04 Coeff: 0.152D-04 0.139D-03 0.200D-03 0.940D-04-0.217D-03-0.664D-03 Coeff: -0.170D-02-0.406D-02-0.665D-02 0.208D-06 0.356D-01 0.179D+00 Coeff: 0.316D+00 0.482D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=8.15D-09 MaxDP=1.09D-06 DE=-9.90D-10 OVMax= 2.67D-06 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4201.98871544952 Delta-E= 0.000000000378 Rises=F Damp=F DIIS: error= 6.26D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4201.98871544990 IErMin=20 ErrMin= 6.26D-08 ErrMax= 6.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-06-0.370D-06-0.114D-05-0.429D-05-0.673D-05-0.377D-05 Coeff-Com: 0.149D-04 0.395D-04 0.657D-04 0.127D-04-0.126D-03-0.458D-03 Coeff-Com: -0.163D-02-0.396D-02-0.542D-02 0.153D-02 0.455D-01 0.124D+00 Coeff-Com: 0.358D+00 0.482D+00 Coeff: 0.486D-06-0.370D-06-0.114D-05-0.429D-05-0.673D-05-0.377D-05 Coeff: 0.149D-04 0.395D-04 0.657D-04 0.127D-04-0.126D-03-0.458D-03 Coeff: -0.163D-02-0.396D-02-0.542D-02 0.153D-02 0.455D-01 0.124D+00 Coeff: 0.358D+00 0.482D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=9.29D-09 MaxDP=1.20D-06 DE= 3.78D-10 OVMax= 9.62D-07 Cycle 22 Pass 1 IDiag 1: RMSU= 9.29D-09 CP: 1.00D+00 E= -4201.98871545008 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 1.94D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4201.98871545008 IErMin=20 ErrMin= 1.94D-08 ErrMax= 1.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-12 BMatP= 3.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-06-0.208D-06-0.136D-05-0.157D-05-0.429D-05-0.838D-05 Coeff-Com: -0.378D-06 0.278D-04 0.313D-04-0.338D-05-0.865D-04-0.506D-03 Coeff-Com: -0.169D-02-0.343D-02-0.348D-02 0.570D-02 0.388D-01 0.166D+00 Coeff-Com: 0.306D+00 0.492D+00 Coeff: 0.121D-06-0.208D-06-0.136D-05-0.157D-05-0.429D-05-0.838D-05 Coeff: -0.378D-06 0.278D-04 0.313D-04-0.338D-05-0.865D-04-0.506D-03 Coeff: -0.169D-02-0.343D-02-0.348D-02 0.570D-02 0.388D-01 0.166D+00 Coeff: 0.306D+00 0.492D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=5.71D-09 MaxDP=7.84D-07 DE=-5.60D-10 OVMax= 3.55D-07 SCF Done: E(RM06L) = -4201.98871545 A.U. after 22 cycles NFock= 22 Conv=0.57D-08 -V/T= 2.0519 KE= 3.994847217001D+03 PE=-4.511778292036D+04 EE= 1.924933426853D+04 Leave Link 502 at Tue Oct 15 21:13:29 2024, MaxMem= 1879048192 cpu: 83997.4 elap: 5441.5 (Enter /opt/cesga/2020/software/Core/g16/c1/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Oct 15 21:13:30 2024, MaxMem= 1879048192 cpu: 0.1 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) 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) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -18.99572 -18.96597 -18.96554 -18.96540 -18.96534 Alpha occ. eigenvalues -- -18.96491 -18.96474 -18.96434 -18.96363 -18.96347 Alpha occ. eigenvalues -- -18.96330 -18.96329 -18.96302 -18.96263 -18.96177 Alpha occ. eigenvalues -- -18.96176 -18.96163 -18.96106 -18.95989 -18.95832 Alpha occ. eigenvalues -- -18.95726 -18.95611 -18.95307 -18.95290 -18.95155 Alpha occ. eigenvalues -- -18.95153 -18.94524 -18.92657 -18.92526 -18.92426 Alpha occ. eigenvalues -- -18.91823 -18.91141 -10.18159 -10.17712 -10.17208 Alpha occ. eigenvalues -- -10.17107 -10.17076 -10.16971 -10.16901 -10.16887 Alpha occ. eigenvalues -- -10.16751 -10.16743 -10.16351 -10.16289 -10.09789 Alpha occ. eigenvalues -- -10.07215 -10.07116 -10.07029 -10.06986 -10.06984 Alpha occ. eigenvalues -- -10.06866 -10.06777 -10.06736 -10.06730 -10.06690 Alpha occ. eigenvalues -- -10.06670 -10.06627 -10.06616 -10.06553 -10.06097 Alpha occ. eigenvalues -- -10.06019 -10.05672 -10.05627 -10.05613 -10.05561 Alpha occ. eigenvalues -- -10.05553 -10.05534 -10.05206 -10.05154 -10.05145 Alpha occ. eigenvalues -- -10.05002 -2.07991 -2.07947 -2.07922 -2.07609 Alpha occ. eigenvalues -- -2.07463 -2.06300 -1.24504 -1.24078 -1.23925 Alpha occ. eigenvalues -- -1.23749 -1.23505 -1.23429 -1.23333 -1.23071 Alpha occ. eigenvalues -- -1.23011 -1.22902 -1.22801 -1.22789 -1.22732 Alpha occ. eigenvalues -- -1.22639 -1.22461 -1.21814 -1.21610 -1.21519 Alpha occ. eigenvalues -- -1.05342 -1.04996 -1.04891 -1.04714 -1.04660 Alpha occ. eigenvalues -- -1.04556 -1.04521 -1.04407 -1.04352 -1.04307 Alpha occ. eigenvalues -- -1.04253 -1.03612 -0.97094 -0.97073 -0.96927 Alpha occ. eigenvalues -- -0.96833 -0.96777 -0.96673 -0.96619 -0.96554 Alpha occ. eigenvalues -- -0.96485 -0.96091 -0.95697 -0.95355 -0.95132 Alpha occ. eigenvalues -- -0.94885 -0.94420 -0.89631 -0.87615 -0.87357 Alpha occ. eigenvalues -- -0.87150 -0.86580 -0.83319 -0.83254 -0.82242 Alpha occ. eigenvalues -- -0.81752 -0.79591 -0.73663 -0.73535 -0.72606 Alpha occ. eigenvalues -- -0.72467 -0.72416 -0.72079 -0.71392 -0.70913 Alpha occ. eigenvalues -- -0.70633 -0.61320 -0.61099 -0.60330 -0.59715 Alpha occ. eigenvalues -- -0.59503 -0.58197 -0.58122 -0.57136 -0.56944 Alpha occ. eigenvalues -- -0.56681 -0.56650 -0.56500 -0.56330 -0.56246 Alpha occ. eigenvalues -- -0.56155 -0.56017 -0.55033 -0.53552 -0.53239 Alpha occ. eigenvalues -- -0.52569 -0.51918 -0.49318 -0.48976 -0.48439 Alpha occ. eigenvalues -- -0.47943 -0.47615 -0.47445 -0.47204 -0.47075 Alpha occ. eigenvalues -- -0.46623 -0.46347 -0.46326 -0.46186 -0.46055 Alpha occ. eigenvalues -- -0.46026 -0.45857 -0.45809 -0.45748 -0.45575 Alpha occ. eigenvalues -- -0.45324 -0.45211 -0.45088 -0.45033 -0.44851 Alpha occ. eigenvalues -- -0.44728 -0.44616 -0.44416 -0.44366 -0.44340 Alpha occ. eigenvalues -- -0.44105 -0.44080 -0.43418 -0.42863 -0.42653 Alpha occ. eigenvalues -- -0.42211 -0.42012 -0.41791 -0.41678 -0.41603 Alpha occ. eigenvalues -- -0.41556 -0.41357 -0.41219 -0.40955 -0.40884 Alpha occ. eigenvalues -- -0.40644 -0.40528 -0.40446 -0.40223 -0.40081 Alpha occ. eigenvalues -- -0.39882 -0.39871 -0.39717 -0.39696 -0.39685 Alpha occ. eigenvalues -- -0.39658 -0.39549 -0.39251 -0.38650 -0.38556 Alpha occ. eigenvalues -- -0.38213 -0.38177 -0.36407 -0.36084 -0.35533 Alpha occ. eigenvalues -- -0.35421 -0.35332 -0.35118 -0.34789 -0.34552 Alpha occ. eigenvalues -- -0.34387 -0.34111 -0.34024 -0.33836 -0.33753 Alpha occ. eigenvalues -- -0.33541 -0.33364 -0.33048 -0.32636 -0.32348 Alpha occ. eigenvalues -- -0.32071 -0.32011 -0.31798 -0.31437 -0.31325 Alpha occ. eigenvalues -- -0.31310 -0.31145 -0.31005 -0.30521 -0.29612 Alpha occ. eigenvalues -- -0.29549 -0.29234 -0.29114 -0.28900 -0.28791 Alpha occ. eigenvalues -- -0.28362 -0.28218 -0.28104 -0.28027 -0.27911 Alpha occ. eigenvalues -- -0.27833 -0.27655 -0.27587 -0.27444 -0.27226 Alpha occ. eigenvalues -- -0.27196 -0.27072 -0.26967 -0.26869 -0.26847 Alpha occ. eigenvalues -- -0.26815 -0.26722 -0.26635 -0.26627 -0.26588 Alpha occ. eigenvalues -- -0.26436 -0.26431 -0.26313 -0.26239 -0.26022 Alpha occ. eigenvalues -- -0.25938 -0.25687 -0.25587 -0.25387 -0.25345 Alpha occ. eigenvalues -- -0.25188 -0.24900 -0.24846 -0.24796 -0.24760 Alpha occ. eigenvalues -- -0.24595 -0.24344 -0.23929 -0.23804 -0.23681 Alpha occ. eigenvalues -- -0.23430 -0.23344 -0.23247 -0.23100 -0.22959 Alpha virt. eigenvalues -- -0.10791 -0.08616 -0.07905 -0.07503 -0.06522 Alpha virt. eigenvalues -- -0.05714 -0.05345 -0.05031 -0.04674 -0.04576 Alpha virt. eigenvalues -- -0.04188 -0.04034 -0.03472 -0.03425 -0.03199 Alpha virt. eigenvalues -- -0.03125 -0.02984 -0.02554 -0.02227 -0.01613 Alpha virt. eigenvalues -- -0.01502 -0.01417 -0.01109 -0.00575 -0.00206 Alpha virt. eigenvalues -- 0.00161 0.00384 0.00700 0.00813 0.01044 Alpha virt. eigenvalues -- 0.01227 0.01294 0.01460 0.01555 0.01637 Alpha virt. eigenvalues -- 0.01734 0.01876 0.01907 0.02146 0.02302 Alpha virt. eigenvalues -- 0.02330 0.02637 0.02749 0.02982 0.03091 Alpha virt. eigenvalues -- 0.03190 0.03552 0.03733 0.03921 0.03935 Alpha virt. eigenvalues -- 0.04150 0.04278 0.04525 0.04672 0.04830 Alpha virt. eigenvalues -- 0.04926 0.05029 0.05357 0.05505 0.05574 Alpha virt. eigenvalues -- 0.05707 0.05745 0.06130 0.06579 0.06766 Alpha virt. eigenvalues -- 0.06950 0.07305 0.07378 0.07650 0.07734 Alpha virt. eigenvalues -- 0.07793 0.08040 0.08154 0.08412 0.08529 Alpha virt. eigenvalues -- 0.08803 0.09099 0.09225 0.09316 0.09356 Alpha virt. eigenvalues -- 0.09658 0.09679 0.10004 0.10192 0.10404 Alpha virt. eigenvalues -- 0.10457 0.10536 0.11025 0.11051 0.11348 Alpha virt. eigenvalues -- 0.11574 0.11888 0.12073 0.12239 0.12457 Alpha virt. eigenvalues -- 0.12691 0.12920 0.12960 0.13124 0.13420 Alpha virt. eigenvalues -- 0.13712 0.13826 0.14090 0.14219 0.14329 Alpha virt. eigenvalues -- 0.14479 0.14832 0.14924 0.15852 0.15914 Alpha virt. eigenvalues -- 0.15931 0.16354 0.16632 0.16924 0.17087 Alpha virt. eigenvalues -- 0.17341 0.17518 0.17737 0.17991 0.18377 Alpha virt. eigenvalues -- 0.18850 0.18883 0.19134 0.19251 0.19693 Alpha virt. eigenvalues -- 0.19799 0.20013 0.20289 0.20452 0.20751 Alpha virt. eigenvalues -- 0.20898 0.21194 0.21337 0.21594 0.21708 Alpha virt. eigenvalues -- 0.21719 0.21835 0.21940 0.22157 0.22391 Alpha virt. eigenvalues -- 0.22596 0.22747 0.22867 0.23004 0.23206 Alpha virt. eigenvalues -- 0.23416 0.23547 0.23703 0.23816 0.23958 Alpha virt. eigenvalues -- 0.24073 0.24285 0.24454 0.24539 0.24581 Alpha virt. eigenvalues -- 0.24761 0.24793 0.24968 0.25038 0.25296 Alpha virt. eigenvalues -- 0.25537 0.25586 0.25649 0.25852 0.26001 Alpha virt. eigenvalues -- 0.26111 0.26359 0.26474 0.26670 0.26836 Alpha virt. eigenvalues -- 0.27056 0.27108 0.27365 0.27485 0.27640 Alpha virt. eigenvalues -- 0.27682 0.27879 0.27945 0.28070 0.28180 Alpha virt. eigenvalues -- 0.28228 0.28485 0.28590 0.28772 0.28821 Alpha virt. eigenvalues -- 0.29069 0.29112 0.29173 0.29491 0.29578 Alpha virt. eigenvalues -- 0.29619 0.29945 0.30008 0.30070 0.30306 Alpha virt. eigenvalues -- 0.30529 0.30653 0.30687 0.30898 0.31054 Alpha virt. eigenvalues -- 0.31193 0.31356 0.31381 0.31533 0.31877 Alpha virt. eigenvalues -- 0.32115 0.32206 0.32494 0.32617 0.32650 Alpha virt. eigenvalues -- 0.32784 0.33069 0.33258 0.33349 0.33473 Alpha virt. eigenvalues -- 0.33631 0.33770 0.34119 0.34250 0.34467 Alpha virt. eigenvalues -- 0.34560 0.34604 0.34694 0.34867 0.34920 Alpha virt. eigenvalues -- 0.35012 0.35117 0.35215 0.35521 0.35557 Alpha virt. eigenvalues -- 0.35861 0.35896 0.36075 0.36185 0.36329 Alpha virt. eigenvalues -- 0.36453 0.36510 0.36662 0.36835 0.37052 Alpha virt. eigenvalues -- 0.37266 0.37415 0.37430 0.37632 0.37647 Alpha virt. eigenvalues -- 0.37748 0.37764 0.37927 0.37985 0.38133 Alpha virt. eigenvalues -- 0.38306 0.38433 0.38513 0.38544 0.38624 Alpha virt. eigenvalues -- 0.38851 0.38923 0.39052 0.39221 0.39292 Alpha virt. eigenvalues -- 0.39504 0.39613 0.39734 0.39892 0.40116 Alpha virt. eigenvalues -- 0.40183 0.40255 0.40309 0.40411 0.40520 Alpha virt. eigenvalues -- 0.40547 0.40769 0.40854 0.40905 0.41030 Alpha virt. eigenvalues -- 0.41140 0.41266 0.41399 0.41563 0.41823 Alpha virt. eigenvalues -- 0.42124 0.42340 0.42511 0.42545 0.42735 Alpha virt. eigenvalues -- 0.42815 0.42937 0.43115 0.43211 0.43388 Alpha virt. eigenvalues -- 0.43400 0.43614 0.43770 0.43774 0.43844 Alpha virt. eigenvalues -- 0.44076 0.44153 0.44358 0.44570 0.44803 Alpha virt. eigenvalues -- 0.44860 0.44952 0.45083 0.45231 0.45269 Alpha virt. eigenvalues -- 0.45519 0.45722 0.45838 0.46080 0.46166 Alpha virt. eigenvalues -- 0.46355 0.46383 0.46614 0.46720 0.46958 Alpha virt. eigenvalues -- 0.47098 0.47231 0.47335 0.47486 0.47677 Alpha virt. eigenvalues -- 0.47870 0.47970 0.48065 0.48247 0.48331 Alpha virt. eigenvalues -- 0.48490 0.48578 0.48914 0.48998 0.49244 Alpha virt. eigenvalues -- 0.49446 0.49567 0.49832 0.49947 0.50075 Alpha virt. eigenvalues -- 0.50101 0.50417 0.50513 0.50684 0.50810 Alpha virt. eigenvalues -- 0.50896 0.51037 0.51144 0.51322 0.51391 Alpha virt. eigenvalues -- 0.51573 0.51747 0.52156 0.52627 0.52804 Alpha virt. eigenvalues -- 0.52890 0.53146 0.53366 0.53531 0.53986 Alpha virt. eigenvalues -- 0.54067 0.54276 0.54499 0.54560 0.54829 Alpha virt. eigenvalues -- 0.55044 0.55132 0.55328 0.55585 0.55618 Alpha virt. eigenvalues -- 0.55912 0.56078 0.56348 0.56688 0.56848 Alpha virt. eigenvalues -- 0.56874 0.57149 0.57323 0.57507 0.57814 Alpha virt. eigenvalues -- 0.57932 0.58154 0.58218 0.58453 0.58508 Alpha virt. eigenvalues -- 0.58969 0.59103 0.59268 0.59404 0.59498 Alpha virt. eigenvalues -- 0.59787 0.60099 0.60252 0.60452 0.60782 Alpha virt. eigenvalues -- 0.61075 0.61186 0.61368 0.61439 0.61900 Alpha virt. eigenvalues -- 0.61929 0.62174 0.62443 0.62634 0.62927 Alpha virt. eigenvalues -- 0.63147 0.63530 0.63626 0.63904 0.64057 Alpha virt. eigenvalues -- 0.64116 0.64138 0.64328 0.64547 0.64934 Alpha virt. eigenvalues -- 0.65055 0.65222 0.65437 0.65725 0.65813 Alpha virt. eigenvalues -- 0.65940 0.66057 0.66253 0.66446 0.66682 Alpha virt. eigenvalues -- 0.66946 0.67108 0.67141 0.67346 0.67533 Alpha virt. eigenvalues -- 0.67601 0.67818 0.68020 0.68128 0.68232 Alpha virt. eigenvalues -- 0.68371 0.68471 0.68674 0.68900 0.69097 Alpha virt. eigenvalues -- 0.69288 0.69351 0.69509 0.69828 0.70020 Alpha virt. eigenvalues -- 0.70361 0.70576 0.70755 0.70898 0.71263 Alpha virt. eigenvalues -- 0.71312 0.71369 0.71604 0.71739 0.72031 Alpha virt. eigenvalues -- 0.72315 0.72513 0.72777 0.72967 0.73131 Alpha virt. eigenvalues -- 0.73256 0.73503 0.73788 0.73952 0.74161 Alpha virt. eigenvalues -- 0.74552 0.74725 0.74741 0.74965 0.74997 Alpha virt. eigenvalues -- 0.75315 0.75420 0.75469 0.75765 0.75971 Alpha virt. eigenvalues -- 0.76144 0.76203 0.76413 0.76770 0.76817 Alpha virt. eigenvalues -- 0.76955 0.77154 0.77461 0.77663 0.77847 Alpha virt. eigenvalues -- 0.78102 0.78156 0.78229 0.78827 0.78906 Alpha virt. eigenvalues -- 0.79070 0.79382 0.79797 0.79960 0.80108 Alpha virt. eigenvalues -- 0.80207 0.80548 0.80569 0.80878 0.81354 Alpha virt. eigenvalues -- 0.81407 0.81711 0.81891 0.82048 0.82074 Alpha virt. eigenvalues -- 0.82363 0.82468 0.82715 0.82989 0.83068 Alpha virt. eigenvalues -- 0.83172 0.83545 0.83577 0.83936 0.84003 Alpha virt. eigenvalues -- 0.84236 0.84388 0.84868 0.85106 0.85224 Alpha virt. eigenvalues -- 0.85385 0.85581 0.85811 0.85922 0.86103 Alpha virt. eigenvalues -- 0.86301 0.86493 0.86611 0.86673 0.86990 Alpha virt. eigenvalues -- 0.87320 0.87509 0.87629 0.87853 0.88053 Alpha virt. eigenvalues -- 0.88437 0.88485 0.88613 0.88880 0.89037 Alpha virt. eigenvalues -- 0.89203 0.89352 0.89680 0.89779 0.90041 Alpha virt. eigenvalues -- 0.90136 0.90222 0.90595 0.90923 0.91116 Alpha virt. eigenvalues -- 0.91205 0.91324 0.91645 0.91716 0.91910 Alpha virt. eigenvalues -- 0.92183 0.92519 0.92638 0.92876 0.92968 Alpha virt. eigenvalues -- 0.93392 0.93511 0.93770 0.93862 0.94375 Alpha virt. eigenvalues -- 0.94473 0.94635 0.94992 0.95123 0.95311 Alpha virt. eigenvalues -- 0.95432 0.95585 0.95622 0.96174 0.96550 Alpha virt. eigenvalues -- 0.96571 0.96982 0.97154 0.97565 0.97644 Alpha virt. eigenvalues -- 0.97791 0.98124 0.98338 0.98614 0.99046 Alpha virt. eigenvalues -- 0.99244 0.99299 0.99484 0.99794 1.00077 Alpha virt. eigenvalues -- 1.00238 1.00383 1.00599 1.00683 1.00942 Alpha virt. eigenvalues -- 1.01087 1.01563 1.01669 1.01789 1.02088 Alpha virt. eigenvalues -- 1.02252 1.02677 1.02705 1.02942 1.03267 Alpha virt. eigenvalues -- 1.03493 1.03571 1.03824 1.04162 1.04204 Alpha virt. eigenvalues -- 1.04618 1.04808 1.05062 1.05107 1.05210 Alpha virt. eigenvalues -- 1.05405 1.05569 1.05884 1.05959 1.06176 Alpha virt. eigenvalues -- 1.06355 1.06547 1.06702 1.06843 1.07118 Alpha virt. eigenvalues -- 1.07211 1.07397 1.07630 1.07812 1.07876 Alpha virt. eigenvalues -- 1.08252 1.08374 1.08661 1.08904 1.09145 Alpha virt. eigenvalues -- 1.09223 1.09455 1.09530 1.09892 1.10096 Alpha virt. eigenvalues -- 1.10270 1.10545 1.10769 1.10935 1.11037 Alpha virt. eigenvalues -- 1.11230 1.11254 1.11522 1.11656 1.11798 Alpha virt. eigenvalues -- 1.12008 1.12144 1.12404 1.12470 1.12692 Alpha virt. eigenvalues -- 1.13051 1.13182 1.13457 1.13745 1.13841 Alpha virt. eigenvalues -- 1.13992 1.14227 1.14380 1.14441 1.14703 Alpha virt. eigenvalues -- 1.14907 1.15087 1.15176 1.15607 1.15948 Alpha virt. eigenvalues -- 1.16318 1.16592 1.16759 1.16967 1.17151 Alpha virt. eigenvalues -- 1.17376 1.17539 1.17861 1.18167 1.18269 Alpha virt. eigenvalues -- 1.18520 1.18703 1.19008 1.19088 1.19558 Alpha virt. eigenvalues -- 1.19645 1.19743 1.19888 1.20183 1.20352 Alpha virt. eigenvalues -- 1.20568 1.20804 1.20941 1.21608 1.21742 Alpha virt. eigenvalues -- 1.21872 1.22012 1.22199 1.22318 1.22377 Alpha virt. eigenvalues -- 1.22501 1.22930 1.23066 1.23380 1.23587 Alpha virt. eigenvalues -- 1.23976 1.24238 1.24554 1.24621 1.25042 Alpha virt. eigenvalues -- 1.25373 1.25505 1.25840 1.26149 1.26175 Alpha virt. eigenvalues -- 1.26372 1.26459 1.26865 1.26963 1.27214 Alpha virt. eigenvalues -- 1.27547 1.27842 1.27915 1.28193 1.28352 Alpha virt. eigenvalues -- 1.28631 1.28922 1.29165 1.29339 1.29358 Alpha virt. eigenvalues -- 1.29463 1.29767 1.29856 1.29996 1.30254 Alpha virt. eigenvalues -- 1.30470 1.30604 1.30972 1.31153 1.31309 Alpha virt. eigenvalues -- 1.31427 1.32027 1.32308 1.32391 1.32559 Alpha virt. eigenvalues -- 1.32764 1.33064 1.33377 1.33615 1.33864 Alpha virt. eigenvalues -- 1.33953 1.34330 1.34707 1.34869 1.35098 Alpha virt. eigenvalues -- 1.35822 1.36109 1.36191 1.36464 1.36819 Alpha virt. eigenvalues -- 1.36963 1.37045 1.37719 1.38009 1.38119 Alpha virt. eigenvalues -- 1.38194 1.38429 1.38490 1.39007 1.39096 Alpha virt. eigenvalues -- 1.39437 1.39627 1.39738 1.39907 1.40170 Alpha virt. eigenvalues -- 1.40235 1.40540 1.40698 1.41029 1.41221 Alpha virt. eigenvalues -- 1.41500 1.41850 1.42081 1.42307 1.42481 Alpha virt. eigenvalues -- 1.42644 1.42894 1.43277 1.43734 1.43913 Alpha virt. eigenvalues -- 1.44421 1.44748 1.44979 1.45394 1.45782 Alpha virt. eigenvalues -- 1.45914 1.46211 1.46376 1.46416 1.46734 Alpha virt. eigenvalues -- 1.47002 1.47192 1.47428 1.47706 1.47915 Alpha virt. eigenvalues -- 1.48046 1.48304 1.48517 1.48730 1.48925 Alpha virt. eigenvalues -- 1.49172 1.49384 1.49687 1.50042 1.50174 Alpha virt. eigenvalues -- 1.50663 1.50970 1.51068 1.51194 1.51367 Alpha virt. eigenvalues -- 1.51794 1.52134 1.52386 1.52459 1.52734 Alpha virt. eigenvalues -- 1.53077 1.53125 1.53610 1.53793 1.53822 Alpha virt. eigenvalues -- 1.54117 1.54238 1.54527 1.54916 1.55351 Alpha virt. eigenvalues -- 1.55450 1.55681 1.55893 1.56304 1.56546 Alpha virt. eigenvalues -- 1.56751 1.56885 1.57132 1.57386 1.57514 Alpha virt. eigenvalues -- 1.57546 1.57876 1.58220 1.58346 1.58460 Alpha virt. eigenvalues -- 1.58702 1.58837 1.59335 1.59436 1.59592 Alpha virt. eigenvalues -- 1.59828 1.60257 1.60771 1.60909 1.61406 Alpha virt. eigenvalues -- 1.61527 1.62024 1.62213 1.62272 1.62479 Alpha virt. eigenvalues -- 1.62631 1.62707 1.62968 1.63486 1.63528 Alpha virt. eigenvalues -- 1.63789 1.63947 1.64044 1.64469 1.64530 Alpha virt. eigenvalues -- 1.64766 1.64900 1.65061 1.65283 1.65357 Alpha virt. eigenvalues -- 1.65635 1.65845 1.66001 1.66336 1.66446 Alpha virt. eigenvalues -- 1.66615 1.66727 1.66971 1.67180 1.67610 Alpha virt. eigenvalues -- 1.67664 1.68040 1.68548 1.68761 1.68967 Alpha virt. eigenvalues -- 1.69127 1.69643 1.69833 1.70100 1.70252 Alpha virt. eigenvalues -- 1.70281 1.70454 1.70586 1.70716 1.70783 Alpha virt. eigenvalues -- 1.70968 1.71217 1.71326 1.71438 1.71643 Alpha virt. eigenvalues -- 1.71747 1.72039 1.72104 1.72185 1.72450 Alpha virt. eigenvalues -- 1.72728 1.73208 1.73458 1.73509 1.73809 Alpha virt. eigenvalues -- 1.74015 1.74138 1.74247 1.74510 1.74779 Alpha virt. eigenvalues -- 1.74977 1.75001 1.75723 1.75942 1.76034 Alpha virt. eigenvalues -- 1.76360 1.76869 1.77313 1.77437 1.77985 Alpha virt. eigenvalues -- 1.78018 1.78920 1.79220 1.79628 1.79783 Alpha virt. eigenvalues -- 1.80334 1.80703 1.81120 1.81421 1.82007 Alpha virt. eigenvalues -- 1.82439 1.83214 1.83480 1.83895 1.84507 Alpha virt. eigenvalues -- 1.85045 1.85223 1.85760 1.85971 1.86219 Alpha virt. eigenvalues -- 1.86672 1.86961 1.87235 1.87388 1.87601 Alpha virt. eigenvalues -- 1.87966 1.88210 1.88529 1.88733 1.89155 Alpha virt. eigenvalues -- 1.89426 1.89719 1.89880 1.89916 1.90348 Alpha virt. eigenvalues -- 1.90689 1.90954 1.91227 1.91439 1.91667 Alpha virt. eigenvalues -- 1.92019 1.92245 1.92332 1.92649 1.93103 Alpha virt. eigenvalues -- 1.93244 1.93351 1.93706 1.93937 1.94142 Alpha virt. eigenvalues -- 1.94209 1.94644 1.94932 1.95250 1.95661 Alpha virt. eigenvalues -- 1.95756 1.96177 1.96555 1.97016 1.97072 Alpha virt. eigenvalues -- 1.97309 1.97562 1.97894 1.98115 1.98365 Alpha virt. eigenvalues -- 1.98620 1.98888 1.99052 1.99373 1.99518 Alpha virt. eigenvalues -- 1.99757 2.00190 2.00379 2.00523 2.00788 Alpha virt. eigenvalues -- 2.00971 2.01175 2.01475 2.01636 2.01897 Alpha virt. eigenvalues -- 2.02388 2.02592 2.02703 2.02773 2.03372 Alpha virt. eigenvalues -- 2.03566 2.03984 2.04187 2.04298 2.04570 Alpha virt. eigenvalues -- 2.04720 2.04906 2.05081 2.05561 2.06115 Alpha virt. eigenvalues -- 2.06387 2.06654 2.07185 2.07458 2.07808 Alpha virt. eigenvalues -- 2.08502 2.08841 2.09403 2.09533 2.09577 Alpha virt. eigenvalues -- 2.09814 2.10199 2.10501 2.10763 2.10891 Alpha virt. eigenvalues -- 2.11129 2.11303 2.11379 2.11558 2.11802 Alpha virt. eigenvalues -- 2.12130 2.12297 2.12475 2.12642 2.12744 Alpha virt. eigenvalues -- 2.12783 2.13093 2.13236 2.13430 2.13655 Alpha virt. eigenvalues -- 2.13771 2.13929 2.14316 2.14678 2.14756 Alpha virt. eigenvalues -- 2.14820 2.15241 2.15404 2.15703 2.15991 Alpha virt. eigenvalues -- 2.16224 2.16501 2.16673 2.17139 2.17316 Alpha virt. eigenvalues -- 2.17793 2.18055 2.18150 2.18320 2.18680 Alpha virt. eigenvalues -- 2.18859 2.19018 2.19362 2.19679 2.19908 Alpha virt. eigenvalues -- 2.20064 2.20294 2.20419 2.20569 2.21063 Alpha virt. eigenvalues -- 2.21342 2.21443 2.21484 2.21837 2.22098 Alpha virt. eigenvalues -- 2.22217 2.22362 2.22622 2.22902 2.23009 Alpha virt. eigenvalues -- 2.23315 2.23567 2.23618 2.23866 2.24228 Alpha virt. eigenvalues -- 2.24291 2.24456 2.24748 2.25022 2.25186 Alpha virt. eigenvalues -- 2.25393 2.25754 2.26052 2.26363 2.26545 Alpha virt. eigenvalues -- 2.26882 2.27110 2.27170 2.27808 2.27946 Alpha virt. eigenvalues -- 2.28087 2.28265 2.28488 2.29012 2.29208 Alpha virt. eigenvalues -- 2.29379 2.29448 2.29834 2.30283 2.30398 Alpha virt. eigenvalues -- 2.30783 2.31040 2.31178 2.31279 2.31548 Alpha virt. eigenvalues -- 2.31616 2.31801 2.32073 2.32524 2.32833 Alpha virt. eigenvalues -- 2.32914 2.33222 2.33468 2.33974 2.34137 Alpha virt. eigenvalues -- 2.34545 2.34739 2.34864 2.35222 2.35602 Alpha virt. eigenvalues -- 2.35898 2.36449 2.36582 2.36892 2.37402 Alpha virt. eigenvalues -- 2.37838 2.38030 2.38230 2.39140 2.39485 Alpha virt. eigenvalues -- 2.40447 2.40894 2.41315 2.41812 2.42173 Alpha virt. eigenvalues -- 2.42440 2.42825 2.43101 2.43454 2.43743 Alpha virt. eigenvalues -- 2.43969 2.44413 2.44618 2.45000 2.45356 Alpha virt. eigenvalues -- 2.45507 2.46015 2.46866 2.47163 2.47723 Alpha virt. eigenvalues -- 2.47863 2.48404 2.48790 2.49286 2.49866 Alpha virt. eigenvalues -- 2.50228 2.50613 2.50850 2.51418 2.51469 Alpha virt. eigenvalues -- 2.51654 2.51819 2.52564 2.52862 2.53068 Alpha virt. eigenvalues -- 2.53564 2.53811 2.54007 2.54781 2.55403 Alpha virt. eigenvalues -- 2.55536 2.56053 2.56412 2.56582 2.56966 Alpha virt. eigenvalues -- 2.57310 2.57636 2.57699 2.58159 2.58271 Alpha virt. eigenvalues -- 2.58675 2.58957 2.59153 2.59415 2.59588 Alpha virt. eigenvalues -- 2.59756 2.60028 2.60167 2.60374 2.60394 Alpha virt. eigenvalues -- 2.60773 2.60963 2.61496 2.61827 2.62114 Alpha virt. eigenvalues -- 2.62821 2.63192 2.63265 2.63648 2.63806 Alpha virt. eigenvalues -- 2.64117 2.64257 2.64383 2.64466 2.64591 Alpha virt. eigenvalues -- 2.64915 2.65016 2.65239 2.65531 2.65706 Alpha virt. eigenvalues -- 2.65945 2.66222 2.66275 2.66591 2.66912 Alpha virt. eigenvalues -- 2.67027 2.67312 2.67642 2.67966 2.68597 Alpha virt. eigenvalues -- 2.68671 2.68783 2.69120 2.69268 2.69401 Alpha virt. eigenvalues -- 2.69660 2.70159 2.70208 2.70396 2.70626 Alpha virt. eigenvalues -- 2.70839 2.71012 2.71125 2.71532 2.71748 Alpha virt. eigenvalues -- 2.71973 2.72148 2.72387 2.72455 2.72714 Alpha virt. eigenvalues -- 2.72946 2.73271 2.73450 2.73646 2.73905 Alpha virt. eigenvalues -- 2.74361 2.74522 2.74828 2.75649 2.75973 Alpha virt. eigenvalues -- 2.76200 2.76501 2.76627 2.76843 2.77307 Alpha virt. eigenvalues -- 2.77370 2.77488 2.77753 2.77839 2.78214 Alpha virt. eigenvalues -- 2.78385 2.78467 2.78972 2.79126 2.79162 Alpha virt. eigenvalues -- 2.79585 2.79797 2.79885 2.80200 2.80424 Alpha virt. eigenvalues -- 2.80873 2.81190 2.81250 2.81328 2.81917 Alpha virt. eigenvalues -- 2.81978 2.82079 2.82365 2.82497 2.82732 Alpha virt. eigenvalues -- 2.83745 2.84220 2.84537 2.84558 2.84620 Alpha virt. eigenvalues -- 2.85051 2.85137 2.85704 2.86655 2.87046 Alpha virt. eigenvalues -- 2.87258 2.87327 2.87911 2.88034 2.88368 Alpha virt. eigenvalues -- 2.88653 2.88999 2.89212 2.89564 2.90725 Alpha virt. eigenvalues -- 2.90846 2.91158 2.91459 2.91537 2.91888 Alpha virt. eigenvalues -- 2.92054 2.92243 2.92498 2.92672 2.93034 Alpha virt. eigenvalues -- 2.93289 2.93418 2.93793 2.93994 2.94053 Alpha virt. eigenvalues -- 2.94417 2.94712 2.95188 2.95466 2.95668 Alpha virt. eigenvalues -- 2.95990 2.96133 2.96277 2.96472 2.96755 Alpha virt. eigenvalues -- 2.96971 2.97086 2.97470 2.97644 2.98235 Alpha virt. eigenvalues -- 2.98575 2.98789 2.99160 2.99451 2.99956 Alpha virt. eigenvalues -- 3.00404 3.00473 3.00903 3.01195 3.01230 Alpha virt. eigenvalues -- 3.01483 3.01848 3.02338 3.02538 3.02870 Alpha virt. eigenvalues -- 3.03607 3.03718 3.03971 3.04541 3.04836 Alpha virt. eigenvalues -- 3.05254 3.05280 3.05663 3.05727 3.05930 Alpha virt. eigenvalues -- 3.06338 3.06703 3.07567 3.07812 3.07935 Alpha virt. eigenvalues -- 3.08122 3.08382 3.08995 3.09170 3.09384 Alpha virt. eigenvalues -- 3.09676 3.10053 3.10458 3.10822 3.11132 Alpha virt. eigenvalues -- 3.11454 3.11825 3.12068 3.12224 3.12360 Alpha virt. eigenvalues -- 3.12671 3.12957 3.13129 3.13443 3.13570 Alpha virt. eigenvalues -- 3.13823 3.13892 3.14065 3.14284 3.14421 Alpha virt. eigenvalues -- 3.14711 3.14999 3.15079 3.15292 3.15474 Alpha virt. eigenvalues -- 3.15659 3.15871 3.15957 3.16223 3.16575 Alpha virt. eigenvalues -- 3.16656 3.16805 3.16877 3.17416 3.17559 Alpha virt. eigenvalues -- 3.17652 3.17676 3.17871 3.18054 3.18152 Alpha virt. eigenvalues -- 3.18318 3.18524 3.18811 3.19013 3.19251 Alpha virt. eigenvalues -- 3.19294 3.19389 3.19639 3.19772 3.19795 Alpha virt. eigenvalues -- 3.19926 3.20206 3.20564 3.20685 3.20833 Alpha virt. eigenvalues -- 3.21076 3.21134 3.21235 3.21635 3.21726 Alpha virt. eigenvalues -- 3.21882 3.22019 3.22106 3.22688 3.22826 Alpha virt. eigenvalues -- 3.22966 3.23188 3.23425 3.23512 3.24136 Alpha virt. eigenvalues -- 3.24168 3.24376 3.24677 3.24885 3.25176 Alpha virt. eigenvalues -- 3.25355 3.25471 3.25692 3.26016 3.26265 Alpha virt. eigenvalues -- 3.26475 3.26582 3.26842 3.27038 3.27152 Alpha virt. eigenvalues -- 3.27600 3.27857 3.27966 3.28012 3.28162 Alpha virt. eigenvalues -- 3.28487 3.28957 3.29050 3.29406 3.29730 Alpha virt. eigenvalues -- 3.29846 3.29969 3.30488 3.30593 3.30886 Alpha virt. eigenvalues -- 3.31001 3.31356 3.31515 3.31873 3.32106 Alpha virt. eigenvalues -- 3.32178 3.32236 3.32780 3.32911 3.33115 Alpha virt. eigenvalues -- 3.33447 3.33688 3.33812 3.34030 3.34339 Alpha virt. eigenvalues -- 3.34441 3.35163 3.35379 3.35707 3.35906 Alpha virt. eigenvalues -- 3.36606 3.36721 3.37027 3.37064 3.37290 Alpha virt. eigenvalues -- 3.37603 3.37917 3.38062 3.38344 3.38393 Alpha virt. eigenvalues -- 3.38769 3.38871 3.38993 3.39255 3.39533 Alpha virt. eigenvalues -- 3.39678 3.39940 3.40018 3.40243 3.40559 Alpha virt. eigenvalues -- 3.40748 3.40920 3.41109 3.41250 3.41521 Alpha virt. eigenvalues -- 3.41630 3.41808 3.41917 3.42012 3.42467 Alpha virt. eigenvalues -- 3.43024 3.43202 3.43479 3.43507 3.43733 Alpha virt. eigenvalues -- 3.43847 3.44161 3.44290 3.44474 3.44534 Alpha virt. eigenvalues -- 3.44798 3.45046 3.45301 3.45582 3.45779 Alpha virt. eigenvalues -- 3.46234 3.46446 3.46599 3.46935 3.47679 Alpha virt. eigenvalues -- 3.47799 3.47989 3.48120 3.48469 3.48670 Alpha virt. eigenvalues -- 3.48812 3.49195 3.49366 3.49507 3.49800 Alpha virt. eigenvalues -- 3.49868 3.50124 3.50351 3.50757 3.50880 Alpha virt. eigenvalues -- 3.51232 3.51435 3.51664 3.51789 3.52116 Alpha virt. eigenvalues -- 3.52317 3.52560 3.52682 3.52710 3.53002 Alpha virt. eigenvalues -- 3.53230 3.53349 3.53361 3.53590 3.53984 Alpha virt. eigenvalues -- 3.54046 3.54345 3.54633 3.54697 3.54902 Alpha virt. eigenvalues -- 3.55235 3.55353 3.55857 3.55937 3.56390 Alpha virt. eigenvalues -- 3.56577 3.56812 3.57236 3.57394 3.57640 Alpha virt. eigenvalues -- 3.57994 3.58241 3.58362 3.58753 3.58977 Alpha virt. eigenvalues -- 3.59203 3.59496 3.59798 3.60209 3.60758 Alpha virt. eigenvalues -- 3.61340 3.61568 3.62002 3.62339 3.62569 Alpha virt. eigenvalues -- 3.62786 3.63063 3.63501 3.63721 3.64052 Alpha virt. eigenvalues -- 3.64442 3.64819 3.65036 3.65255 3.65416 Alpha virt. eigenvalues -- 3.65583 3.66182 3.66341 3.66499 3.66781 Alpha virt. eigenvalues -- 3.67142 3.67525 3.67684 3.67816 3.67893 Alpha virt. eigenvalues -- 3.68114 3.68357 3.68635 3.69041 3.69133 Alpha virt. eigenvalues -- 3.69201 3.69467 3.69737 3.70146 3.70344 Alpha virt. eigenvalues -- 3.70664 3.70766 3.71241 3.71782 3.72091 Alpha virt. eigenvalues -- 3.72651 3.72946 3.73216 3.73720 3.74256 Alpha virt. eigenvalues -- 3.74856 3.75437 3.75534 3.75867 3.76057 Alpha virt. eigenvalues -- 3.76412 3.76830 3.77284 3.77454 3.78050 Alpha virt. eigenvalues -- 3.78500 3.79343 3.79533 3.79849 3.80645 Alpha virt. eigenvalues -- 3.80903 3.81108 3.81356 3.81697 3.82165 Alpha virt. eigenvalues -- 3.82434 3.83185 3.83930 3.84374 3.84858 Alpha virt. eigenvalues -- 3.86595 3.86997 3.87401 3.87566 3.87681 Alpha virt. eigenvalues -- 3.87873 3.88389 3.88502 3.88662 3.89059 Alpha virt. eigenvalues -- 3.89263 3.89342 3.89714 3.89890 3.90619 Alpha virt. eigenvalues -- 3.91389 3.92504 3.94300 3.95441 3.95756 Alpha virt. eigenvalues -- 3.95793 3.96172 3.96726 3.96994 3.97123 Alpha virt. eigenvalues -- 3.97187 3.97319 3.97538 3.97644 3.97992 Alpha virt. eigenvalues -- 3.98228 3.98491 3.98658 3.99158 4.00149 Alpha virt. eigenvalues -- 4.01206 4.01285 4.02192 4.02473 4.02739 Alpha virt. eigenvalues -- 4.03242 4.03533 4.03685 4.06135 4.06976 Alpha virt. eigenvalues -- 4.07626 4.08380 4.08526 4.08712 4.09317 Alpha virt. eigenvalues -- 4.09446 4.09782 4.10532 4.10893 4.11095 Alpha virt. eigenvalues -- 4.11417 4.11763 4.11826 4.11971 4.12479 Alpha virt. eigenvalues -- 4.12900 4.14595 4.14878 4.16984 4.18727 Alpha virt. eigenvalues -- 4.19105 4.20417 4.21289 4.21638 4.21672 Alpha virt. eigenvalues -- 4.22101 4.23133 4.23468 4.24162 4.24962 Alpha virt. eigenvalues -- 4.25002 4.25138 4.25719 4.26043 4.26564 Alpha virt. eigenvalues -- 4.27515 4.28249 4.28582 4.28954 4.29133 Alpha virt. eigenvalues -- 4.29458 4.29600 4.29901 4.30062 4.30228 Alpha virt. eigenvalues -- 4.30561 4.30697 4.31018 4.31349 4.31554 Alpha virt. eigenvalues -- 4.31804 4.32375 4.32706 4.33024 4.33503 Alpha virt. eigenvalues -- 4.33940 4.34072 4.34436 4.34840 4.35117 Alpha virt. eigenvalues -- 4.35775 4.37045 4.37801 4.38799 4.39640 Alpha virt. eigenvalues -- 4.39961 4.40187 4.40490 4.40685 4.41009 Alpha virt. eigenvalues -- 4.41466 4.42093 4.45922 4.46438 4.46630 Alpha virt. eigenvalues -- 4.47121 4.47828 4.49413 4.49539 4.50343 Alpha virt. eigenvalues -- 4.50623 4.51402 4.52786 4.53201 4.54804 Alpha virt. eigenvalues -- 4.57310 4.57416 4.57695 4.58256 4.58663 Alpha virt. eigenvalues -- 4.58879 4.59120 4.59440 4.60105 4.60462 Alpha virt. eigenvalues -- 4.61261 4.61815 4.62413 4.62792 4.63292 Alpha virt. eigenvalues -- 4.63696 4.64020 4.66120 4.66711 4.67326 Alpha virt. eigenvalues -- 4.69652 4.73649 4.73867 4.74138 4.74921 Alpha virt. eigenvalues -- 4.75500 4.76995 4.77871 4.78177 4.78859 Alpha virt. eigenvalues -- 4.79399 4.79720 4.80834 4.81082 4.82110 Alpha virt. eigenvalues -- 4.83549 4.83694 4.84710 4.85141 4.85440 Alpha virt. eigenvalues -- 4.85706 4.85942 4.86562 4.93617 4.94502 Alpha virt. eigenvalues -- 4.95247 4.96341 4.97007 4.98537 4.99527 Alpha virt. eigenvalues -- 4.99677 5.00062 5.01138 5.09172 5.09608 Alpha virt. eigenvalues -- 5.10308 5.10745 5.10899 5.11839 5.12372 Alpha virt. eigenvalues -- 5.12997 5.13685 5.18176 5.23648 5.24146 Alpha virt. eigenvalues -- 5.24807 5.25377 5.25747 5.26264 5.26290 Alpha virt. eigenvalues -- 5.26397 5.26514 5.26663 5.26749 5.26790 Alpha virt. eigenvalues -- 5.26805 5.26916 5.26973 5.27018 5.27153 Alpha virt. eigenvalues -- 5.27305 5.27405 5.27420 5.27557 5.27735 Alpha virt. eigenvalues -- 5.27920 5.28062 5.28067 5.28829 5.28995 Alpha virt. eigenvalues -- 5.29469 5.29547 5.29709 5.29840 5.30178 Alpha virt. eigenvalues -- 5.30409 5.30532 5.30792 5.30874 5.31227 Alpha virt. eigenvalues -- 5.31312 5.31438 5.31633 5.31774 5.31948 Alpha virt. eigenvalues -- 5.32185 5.32318 5.32400 5.32600 5.33146 Alpha virt. eigenvalues -- 5.33212 5.33413 5.33624 5.33817 5.33960 Alpha virt. eigenvalues -- 5.34205 5.34264 5.34501 5.34672 5.34794 Alpha virt. eigenvalues -- 5.35167 5.35535 5.35706 5.35876 5.36384 Alpha virt. eigenvalues -- 5.36564 5.36756 5.36820 5.36877 5.37217 Alpha virt. eigenvalues -- 5.37364 5.37663 5.38031 5.38489 5.38701 Alpha virt. eigenvalues -- 5.38931 5.39299 5.39415 5.39989 5.41483 Alpha virt. eigenvalues -- 5.41549 5.41774 5.41904 5.42011 5.42229 Alpha virt. eigenvalues -- 5.42357 5.42409 5.42646 5.42775 5.43047 Alpha virt. eigenvalues -- 5.43205 5.44114 5.44441 5.45000 5.45204 Alpha virt. eigenvalues -- 5.45408 5.45593 5.45738 5.45865 5.46241 Alpha virt. eigenvalues -- 5.46686 5.46888 5.47051 5.47289 5.47682 Alpha virt. eigenvalues -- 5.48123 5.48208 5.48356 5.48523 5.48695 Alpha virt. eigenvalues -- 5.48865 5.49271 5.49619 5.49894 5.49996 Alpha virt. eigenvalues -- 5.50130 5.51236 5.51718 5.51988 5.52424 Alpha virt. eigenvalues -- 5.57492 5.57982 5.58084 5.58414 5.58972 Alpha virt. eigenvalues -- 5.59747 5.59918 5.60102 5.60346 5.60504 Alpha virt. eigenvalues -- 5.60675 5.60863 5.61315 5.61614 5.61741 Alpha virt. eigenvalues -- 5.61930 5.62302 5.62484 5.62552 5.62685 Alpha virt. eigenvalues -- 5.62860 5.63530 5.64176 5.64299 5.64397 Alpha virt. eigenvalues -- 5.64728 5.65010 5.65116 5.65218 5.65356 Alpha virt. eigenvalues -- 5.65480 5.65744 5.65948 5.66164 5.66267 Alpha virt. eigenvalues -- 5.67045 5.67360 5.69265 5.69497 5.70300 Alpha virt. eigenvalues -- 5.70959 5.71327 5.71842 5.71877 5.72185 Alpha virt. eigenvalues -- 5.72387 5.72458 5.72601 5.75145 5.78820 Alpha virt. eigenvalues -- 5.79336 5.79904 5.80850 5.84713 5.85516 Alpha virt. eigenvalues -- 5.86396 5.87083 5.91653 5.92449 5.93371 Alpha virt. eigenvalues -- 5.93831 5.95858 5.98180 5.98458 6.04103 Alpha virt. eigenvalues -- 6.06167 6.06470 6.07716 6.08925 6.09468 Alpha virt. eigenvalues -- 6.09877 6.10352 6.10670 6.11242 6.11715 Alpha virt. eigenvalues -- 6.17278 6.17676 6.18032 6.18095 6.18593 Alpha virt. eigenvalues -- 6.18825 6.19076 6.19375 6.19890 6.20126 Alpha virt. eigenvalues -- 6.20568 6.20998 6.21823 6.22289 6.22858 Alpha virt. eigenvalues -- 6.23249 6.23335 6.24313 6.24336 6.24806 Alpha virt. eigenvalues -- 6.25088 6.26069 6.26385 6.31444 6.32146 Alpha virt. eigenvalues -- 6.33109 6.34170 6.35364 6.35753 6.36031 Alpha virt. eigenvalues -- 6.38814 6.40397 6.42425 6.43256 6.46910 Alpha virt. eigenvalues -- 6.47501 6.49080 6.49881 6.50227 6.50569 Alpha virt. eigenvalues -- 6.51061 6.51952 6.52225 6.52554 6.52910 Alpha virt. eigenvalues -- 6.53169 6.53314 6.53555 6.53679 6.53956 Alpha virt. eigenvalues -- 6.54213 6.54456 6.54881 6.55385 6.56330 Alpha virt. eigenvalues -- 6.57303 6.57520 6.57594 6.57891 6.58135 Alpha virt. eigenvalues -- 6.58344 6.58612 6.58744 6.58986 6.60029 Alpha virt. eigenvalues -- 6.60165 6.60984 6.61743 6.62091 6.62467 Alpha virt. eigenvalues -- 6.63248 6.63342 6.63471 6.63740 6.63962 Alpha virt. eigenvalues -- 6.64878 6.65647 6.66789 6.67442 6.67620 Alpha virt. eigenvalues -- 6.68006 6.68905 6.69292 6.69453 6.71143 Alpha virt. eigenvalues -- 6.71431 6.71727 6.71884 6.72463 6.72887 Alpha virt. eigenvalues -- 6.73268 6.73497 6.74060 6.75092 6.75994 Alpha virt. eigenvalues -- 6.76355 6.76775 6.77701 6.78465 6.80353 Alpha virt. eigenvalues -- 6.80688 6.82066 6.83003 6.83293 6.83593 Alpha virt. eigenvalues -- 6.84496 6.84926 6.85361 6.85459 6.86197 Alpha virt. eigenvalues -- 6.87027 6.87457 6.87726 6.87861 6.88649 Alpha virt. eigenvalues -- 6.89112 6.89261 6.89909 6.90328 6.90453 Alpha virt. eigenvalues -- 6.91339 6.92010 6.92460 6.93088 6.93715 Alpha virt. eigenvalues -- 6.93908 6.94110 6.94389 6.94806 6.95101 Alpha virt. eigenvalues -- 6.95588 6.95896 6.95968 6.96367 6.96932 Alpha virt. eigenvalues -- 6.97312 6.97350 6.97876 6.98351 6.98931 Alpha virt. eigenvalues -- 6.99137 6.99700 7.00461 7.00994 7.03349 Alpha virt. eigenvalues -- 7.04013 7.05046 7.05318 7.06193 7.06885 Alpha virt. eigenvalues -- 7.07514 7.08437 7.09511 7.09689 7.10264 Alpha virt. eigenvalues -- 7.10789 7.11077 7.11526 7.11665 7.12134 Alpha virt. eigenvalues -- 7.12488 7.12881 7.13717 7.14127 7.14660 Alpha virt. eigenvalues -- 7.15266 7.15368 7.16100 7.16420 7.18208 Alpha virt. eigenvalues -- 7.19256 7.20608 7.21580 7.27183 7.27368 Alpha virt. eigenvalues -- 7.27901 7.28415 7.28632 7.28757 7.28852 Alpha virt. eigenvalues -- 7.29141 7.31196 7.31712 7.31745 7.32789 Alpha virt. eigenvalues -- 7.33265 7.33438 7.33812 7.34050 7.34180 Alpha virt. eigenvalues -- 7.34601 7.34715 7.34796 7.35248 7.35645 Alpha virt. eigenvalues -- 7.36386 7.37461 7.39691 7.40504 7.41338 Alpha virt. eigenvalues -- 7.41666 7.41917 7.42372 7.43413 7.44532 Alpha virt. eigenvalues -- 7.44900 7.44971 7.45906 7.48369 7.49027 Alpha virt. eigenvalues -- 7.49673 7.50623 7.54564 7.55568 7.55886 Alpha virt. eigenvalues -- 7.56736 20.88806 21.08962 21.10507 21.13197 Alpha virt. eigenvalues -- 21.25400 21.27104 22.23349 22.24153 22.25721 Alpha virt. eigenvalues -- 22.26918 22.51332 22.53253 22.65133 22.65627 Alpha virt. eigenvalues -- 22.65780 22.66381 22.66636 22.67550 22.67812 Alpha virt. eigenvalues -- 22.68001 22.85890 22.86125 22.86754 22.86991 Alpha virt. eigenvalues -- 22.89191 22.89703 22.90075 22.90255 22.94695 Alpha virt. eigenvalues -- 23.06821 23.24969 23.25330 23.25746 23.26988 Alpha virt. eigenvalues -- 23.27511 23.27911 23.28226 23.28746 23.29113 Alpha virt. eigenvalues -- 23.29737 23.31179 23.69792 23.70047 23.71376 Alpha virt. eigenvalues -- 23.73441 44.07262 44.07663 44.11373 44.11562 Alpha virt. eigenvalues -- 44.14402 44.15035 44.16160 44.17156 44.18735 Alpha virt. eigenvalues -- 44.20673 44.22304 44.23279 44.23733 44.26684 Alpha virt. eigenvalues -- 44.28319 44.29615 44.31286 44.34081 44.34916 Alpha virt. eigenvalues -- 44.37239 44.39634 44.40852 44.42255 44.46125 Alpha virt. eigenvalues -- 44.51588 44.54268 44.55386 44.55981 44.61094 Alpha virt. eigenvalues -- 44.63081 44.66025 44.88990 72.09969 72.17347 Alpha virt. eigenvalues -- 72.18250 72.18937 72.23643 72.24100 Condensed to atoms (all electrons): Mulliken charges: 1 1 Zr 1.550257 2 Zr 1.531602 3 Zr 1.481521 4 Zr 1.672328 5 Zr 1.508970 6 Zr 1.668571 7 O -0.696055 8 O -0.618351 9 O -0.592802 10 O -0.627614 11 O -0.716760 12 O -0.596096 13 O -0.735944 14 O -0.695554 15 O -0.596556 16 O -0.628608 17 O -0.591743 18 O -0.615528 19 O -0.595855 20 O -0.662752 21 O -0.655152 22 O -0.706733 23 O -0.591969 24 O -0.724755 25 O -0.712267 26 O -0.596084 27 O -0.591867 28 O -0.592026 29 O -0.633987 30 O -0.589608 31 O -0.594610 32 O -0.592072 33 O -0.718238 34 O -0.667511 35 O -0.582633 36 O -0.595359 37 C -0.160936 38 C -0.119159 39 C -0.037732 40 C 0.889684 41 C -0.044920 42 C 0.673075 43 C -0.172352 44 C -0.036266 45 C -0.063497 46 C -0.162522 47 C -0.073094 48 C -0.038566 49 C 0.839708 50 C -0.032069 51 C -0.155739 52 C 0.673539 53 C -0.086037 54 C 0.997206 55 C -0.146644 56 C -0.042282 57 C -0.044028 58 C -0.139025 59 C -0.045174 60 C 0.673531 61 C 0.674586 62 C 0.675075 63 C -0.143642 64 C 0.994264 65 C -0.130235 66 C 0.668860 67 C -0.095246 68 C -0.050806 69 C -0.045344 70 C 0.675261 71 C -0.041211 72 H 0.133462 73 H 0.065872 74 H 0.365974 75 H 0.065752 76 H 0.139687 77 H 0.064948 78 H 0.065334 79 H 0.130689 80 H 0.132490 81 H 0.359246 82 H 0.117519 83 H 0.063375 84 H 0.117467 85 H 0.062037 86 H 0.362522 87 H 0.110842 88 H 0.128248 89 H 0.060627 90 H 0.061249 91 H 0.068644 92 H 0.069041 93 H 0.063529 94 H 0.065395 95 H 0.045362 96 H 0.047265 97 H 0.046419 98 H 0.046739 99 H 0.044963 100 H 0.045970 101 H 0.048005 102 C 0.589502 103 O -0.565984 104 C -0.361249 105 H 0.308665 106 H 0.119315 107 H 0.387591 108 H 0.079971 109 C 0.158892 110 O -0.691416 111 C -0.203055 112 H 0.099468 113 H 0.081337 114 H 0.099970 115 H 0.071898 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Zr 1.550257 2 Zr 1.531602 3 Zr 1.481521 4 Zr 1.672328 5 Zr 1.508970 6 Zr 1.668571 7 O -0.330081 8 O -0.618351 9 O -0.592802 10 O -0.627614 11 O -0.716760 12 O -0.596096 13 O -0.735944 14 O -0.336309 15 O -0.596556 16 O -0.628608 17 O -0.591743 18 O -0.615528 19 O -0.595855 20 O -0.662752 21 O -0.655152 22 O -0.344211 23 O -0.591969 24 O -0.724755 25 O -0.324676 26 O -0.596084 27 O -0.591867 28 O -0.592026 29 O -0.633987 30 O -0.589608 31 O -0.594610 32 O -0.592072 33 O -0.718238 34 O -0.667511 35 O -0.582633 36 O -0.595359 37 C -0.021249 38 C -0.119159 39 C 0.028140 40 C 0.889684 41 C 0.020832 42 C 0.719045 43 C -0.038890 44 C 0.032775 45 C 0.001450 46 C -0.031834 47 C -0.073094 48 C 0.026768 49 C 0.839708 50 C 0.036575 51 C -0.023249 52 C 0.718502 53 C -0.086037 54 C 0.997206 55 C -0.029125 56 C 0.023113 57 C 0.019346 58 C -0.021558 59 C 0.016862 60 C 0.721536 61 C 0.721851 62 C 0.721814 63 C -0.032800 64 C 0.994264 65 C -0.001987 66 C 0.715279 67 C -0.095246 68 C 0.009821 69 C 0.015905 70 C 0.720623 71 C 0.022319 102 C 0.669473 103 O -0.565984 104 C -0.241933 109 C 0.230790 110 O -0.382751 111 C 0.077721 Electronic spatial extent (au): = 55905.1143 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9780 Y= 1.2531 Z= -5.9728 Tot= 7.8756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -467.3908 YY= -507.5020 ZZ= -500.8828 XY= -1.5112 XZ= -13.9063 YZ= -3.0964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.5344 YY= -15.5768 ZZ= -8.9576 XY= -1.5112 XZ= -13.9063 YZ= -3.0964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.9788 YYY= 0.3625 ZZZ= 220.7209 XYY= 16.4759 XXY= 7.9347 XXZ= -60.9777 XZZ= 11.0481 YZZ= -4.3312 YYZ= -38.7125 XYZ= 8.3576 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31668.5132 YYYY= -21199.8961 ZZZZ= -19610.7517 XXXY= -39.7862 XXXZ= -252.7311 YYYX= -68.0216 YYYZ= -10.9013 ZZZX= -258.2688 ZZZY= -61.8442 XXYY= -8566.6577 XXZZ= -8298.8180 YYZZ= -6550.9448 XXYZ= -28.3214 YYXZ= 28.3945 ZZXY= 0.8655 N-N= 1.767161271938D+04 E-N=-4.511778294273D+04 KE= 3.994847217001D+03 Leave Link 601 at Tue Oct 15 21:13:31 2024, MaxMem= 1879048192 cpu: 4.8 elap: 1.6 (Enter /opt/cesga/2020/software/Core/g16/c1/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-C202-42\SP\RM06L\Gen\C39H38O32Zr6\USCCQMOM\15-Oct-2024\0\\#p gen integral=grid=ultrafine m06l pseudo=read scf=(intrep,xqc,maxconven tionalcycles=150)\\Title Card Required\\0,1\Zr,0,-2.224849,-0.082471,- 1.298915\Zr,0,2.741014,-0.032177,-0.479322\Zr,0,-0.026748,1.87006,0.66 4653\Zr,0,0.550736,1.573013,-2.816054\Zr,0,-0.043876,-1.723592,1.03408 5\Zr,0,0.550363,-1.964397,-2.496069\O,0,-1.137999,1.934618,-1.311832\O ,0,-3.495501,1.402039,-0.170753\O,0,-1.283766,2.177257,-3.963821\O,0,- 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LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 23 hours 27 minutes 0.4 seconds. Elapsed time: 0 days 1 hours 31 minutes 27.9 seconds. File lengths (MBytes): RWF= 3652 Int= 0 D2E= 0 Chk= 409 Scr= 1 Normal termination of Gaussian 16 at Tue Oct 15 21:13:32 2024.